----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:59:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.098593920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.098593920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.098593920000001 Atomic positions (fractional): *1 Ge 0.06936002124817 0.06936002124817 0.06936002124817 72.640 2 Ge 0.43063997875183 0.56936002124817 0.43063997875183 72.640 3 Ge 0.43063997875183 0.43063997875183 0.56936002124817 72.640 4 Ge 0.56936002124817 0.43063997875183 0.43063997875183 72.640 5 Ge 0.93063997875183 0.93063997875183 0.06936002124817 72.640 6 Ge 0.06936002124817 0.93063997875183 0.93063997875183 72.640 7 Ge 0.93063997875183 0.06936002124817 0.93063997875183 72.640 8 Ge 0.56936002124817 0.56936002124817 0.56936002124817 72.640 *9 Ge 0.06392234227453 0.31849692526903 0.42471925192176 72.640 10 Ge 0.43607765772547 0.92471925192176 0.18150307473097 72.640 11 Ge 0.43607765772547 0.07528074807824 0.81849692526903 72.640 12 Ge 0.07528074807824 0.18150307473097 0.56392234227453 72.640 13 Ge 0.92471925192176 0.18150307473097 0.43607765772547 72.640 14 Ge 0.81849692526903 0.43607765772547 0.07528074807824 72.640 15 Ge 0.18150307473097 0.56392234227453 0.07528074807824 72.640 16 Ge 0.42471925192176 0.06392234227453 0.31849692526903 72.640 17 Ge 0.31849692526903 0.42471925192176 0.06392234227453 72.640 18 Ge 0.68150307473097 0.57528074807824 0.06392234227453 72.640 19 Ge 0.42471925192176 0.93607765772547 0.68150307473097 72.640 20 Ge 0.68150307473097 0.42471925192176 0.93607765772547 72.640 21 Ge 0.57528074807824 0.93607765772547 0.31849692526903 72.640 22 Ge 0.57528074807824 0.06392234227453 0.68150307473097 72.640 23 Ge 0.31849692526903 0.57528074807824 0.93607765772547 72.640 24 Ge 0.06392234227453 0.68150307473097 0.57528074807824 72.640 25 Ge 0.93607765772547 0.31849692526903 0.57528074807824 72.640 26 Ge 0.93607765772547 0.68150307473097 0.42471925192176 72.640 27 Ge 0.18150307473097 0.43607765772547 0.92471925192176 72.640 28 Ge 0.81849692526903 0.56392234227453 0.92471925192176 72.640 29 Ge 0.07528074807824 0.81849692526903 0.43607765772547 72.640 30 Ge 0.92471925192176 0.81849692526903 0.56392234227453 72.640 31 Ge 0.56392234227453 0.07528074807824 0.18150307473097 72.640 32 Ge 0.56392234227453 0.92471925192176 0.81849692526903 72.640 *33 Rb 0.33293736975654 0.33293736975654 0.33293736975654 85.468 34 Rb 0.16706263024346 0.83293736975654 0.16706263024346 85.468 35 Rb 0.16706263024346 0.16706263024346 0.83293736975654 85.468 36 Rb 0.83293736975654 0.16706263024346 0.16706263024346 85.468 37 Rb 0.66706263024346 0.66706263024346 0.33293736975654 85.468 38 Rb 0.33293736975654 0.66706263024346 0.66706263024346 85.468 39 Rb 0.66706263024346 0.33293736975654 0.66706263024346 85.468 40 Rb 0.83293736975654 0.83293736975654 0.83293736975654 85.468 *41 Rb 0.33626871491318 0.14065246639424 0.06532951877474 85.468 42 Rb 0.16373128508682 0.56532951877474 0.35934753360576 85.468 43 Rb 0.16373128508682 0.43467048122526 0.64065246639424 85.468 44 Rb 0.43467048122526 0.35934753360576 0.83626871491318 85.468 45 Rb 0.56532951877474 0.35934753360576 0.16373128508682 85.468 46 Rb 0.64065246639424 0.16373128508682 0.43467048122526 85.468 47 Rb 0.35934753360576 0.83626871491318 0.43467048122526 85.468 48 Rb 0.06532951877474 0.33626871491318 0.14065246639424 85.468 49 Rb 0.14065246639424 0.06532951877474 0.33626871491318 85.468 50 Rb 0.85934753360576 0.93467048122526 0.33626871491318 85.468 51 Rb 0.06532951877474 0.66373128508682 0.85934753360576 85.468 52 Rb 0.85934753360576 0.06532951877474 0.66373128508682 85.468 53 Rb 0.93467048122526 0.66373128508682 0.14065246639424 85.468 54 Rb 0.93467048122526 0.33626871491318 0.85934753360576 85.468 55 Rb 0.14065246639424 0.93467048122526 0.66373128508682 85.468 56 Rb 0.33626871491318 0.85934753360576 0.93467048122526 85.468 57 Rb 0.66373128508682 0.14065246639424 0.93467048122526 85.468 58 Rb 0.66373128508682 0.85934753360576 0.06532951877474 85.468 59 Rb 0.35934753360576 0.16373128508682 0.56532951877474 85.468 60 Rb 0.64065246639424 0.83626871491318 0.56532951877474 85.468 61 Rb 0.43467048122526 0.64065246639424 0.16373128508682 85.468 62 Rb 0.56532951877474 0.64065246639424 0.83626871491318 85.468 63 Rb 0.83626871491318 0.43467048122526 0.35934753360576 85.468 64 Rb 0.83626871491318 0.56532951877474 0.64065246639424 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.098593920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.098593920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.098593920000001 Atomic positions (fractional): *1 Ge 0.06936002124817 0.06936002124817 0.06936002124817 72.640 > 1 2 Ge 0.43063997875183 0.56936002124817 0.43063997875183 72.640 > 2 3 Ge 0.43063997875183 0.43063997875183 0.56936002124817 72.640 > 3 4 Ge 0.56936002124817 0.43063997875183 0.43063997875183 72.640 > 4 5 Ge 0.93063997875183 0.93063997875183 0.06936002124817 72.640 > 5 6 Ge 0.06936002124817 0.93063997875183 0.93063997875183 72.640 > 6 7 Ge 0.93063997875183 0.06936002124817 0.93063997875183 72.640 > 7 8 Ge 0.56936002124817 0.56936002124817 0.56936002124817 72.640 > 8 *9 Ge 0.06392234227453 0.31849692526903 0.42471925192176 72.640 > 9 10 Ge 0.43607765772547 0.92471925192176 0.18150307473097 72.640 > 10 11 Ge 0.43607765772547 0.07528074807824 0.81849692526903 72.640 > 11 12 Ge 0.07528074807824 0.18150307473097 0.56392234227453 72.640 > 12 13 Ge 0.92471925192176 0.18150307473097 0.43607765772547 72.640 > 13 14 Ge 0.81849692526903 0.43607765772547 0.07528074807824 72.640 > 14 15 Ge 0.18150307473097 0.56392234227453 0.07528074807824 72.640 > 15 16 Ge 0.42471925192176 0.06392234227453 0.31849692526903 72.640 > 16 17 Ge 0.31849692526903 0.42471925192176 0.06392234227453 72.640 > 17 18 Ge 0.68150307473097 0.57528074807824 0.06392234227453 72.640 > 18 19 Ge 0.42471925192176 0.93607765772547 0.68150307473097 72.640 > 19 20 Ge 0.68150307473097 0.42471925192176 0.93607765772547 72.640 > 20 21 Ge 0.57528074807824 0.93607765772547 0.31849692526903 72.640 > 21 22 Ge 0.57528074807824 0.06392234227453 0.68150307473097 72.640 > 22 23 Ge 0.31849692526903 0.57528074807824 0.93607765772547 72.640 > 23 24 Ge 0.06392234227453 0.68150307473097 0.57528074807824 72.640 > 24 25 Ge 0.93607765772547 0.31849692526903 0.57528074807824 72.640 > 25 26 Ge 0.93607765772547 0.68150307473097 0.42471925192176 72.640 > 26 27 Ge 0.18150307473097 0.43607765772547 0.92471925192176 72.640 > 27 28 Ge 0.81849692526903 0.56392234227453 0.92471925192176 72.640 > 28 29 Ge 0.07528074807824 0.81849692526903 0.43607765772547 72.640 > 29 30 Ge 0.92471925192176 0.81849692526903 0.56392234227453 72.640 > 30 31 Ge 0.56392234227453 0.07528074807824 0.18150307473097 72.640 > 31 32 Ge 0.56392234227453 0.92471925192176 0.81849692526903 72.640 > 32 *33 Rb 0.33293736975654 0.33293736975654 0.33293736975654 85.468 > 33 34 Rb 0.16706263024346 0.83293736975654 0.16706263024346 85.468 > 34 35 Rb 0.16706263024346 0.16706263024346 0.83293736975654 85.468 > 35 36 Rb 0.83293736975654 0.16706263024346 0.16706263024346 85.468 > 36 37 Rb 0.66706263024346 0.66706263024346 0.33293736975654 85.468 > 37 38 Rb 0.33293736975654 0.66706263024346 0.66706263024346 85.468 > 38 39 Rb 0.66706263024346 0.33293736975654 0.66706263024346 85.468 > 39 40 Rb 0.83293736975654 0.83293736975654 0.83293736975654 85.468 > 40 *41 Rb 0.33626871491318 0.14065246639424 0.06532951877474 85.468 > 41 42 Rb 0.16373128508682 0.56532951877474 0.35934753360576 85.468 > 42 43 Rb 0.16373128508682 0.43467048122526 0.64065246639424 85.468 > 43 44 Rb 0.43467048122526 0.35934753360576 0.83626871491318 85.468 > 44 45 Rb 0.56532951877474 0.35934753360576 0.16373128508682 85.468 > 45 46 Rb 0.64065246639424 0.16373128508682 0.43467048122526 85.468 > 46 47 Rb 0.35934753360576 0.83626871491318 0.43467048122526 85.468 > 47 48 Rb 0.06532951877474 0.33626871491318 0.14065246639424 85.468 > 48 49 Rb 0.14065246639424 0.06532951877474 0.33626871491318 85.468 > 49 50 Rb 0.85934753360576 0.93467048122526 0.33626871491318 85.468 > 50 51 Rb 0.06532951877474 0.66373128508682 0.85934753360576 85.468 > 51 52 Rb 0.85934753360576 0.06532951877474 0.66373128508682 85.468 > 52 53 Rb 0.93467048122526 0.66373128508682 0.14065246639424 85.468 > 53 54 Rb 0.93467048122526 0.33626871491318 0.85934753360576 85.468 > 54 55 Rb 0.14065246639424 0.93467048122526 0.66373128508682 85.468 > 55 56 Rb 0.33626871491318 0.85934753360576 0.93467048122526 85.468 > 56 57 Rb 0.66373128508682 0.14065246639424 0.93467048122526 85.468 > 57 58 Rb 0.66373128508682 0.85934753360576 0.06532951877474 85.468 > 58 59 Rb 0.35934753360576 0.16373128508682 0.56532951877474 85.468 > 59 60 Rb 0.64065246639424 0.83626871491318 0.56532951877474 85.468 > 60 61 Rb 0.43467048122526 0.64065246639424 0.16373128508682 85.468 > 61 62 Rb 0.56532951877474 0.64065246639424 0.83626871491318 85.468 > 62 63 Rb 0.83626871491318 0.43467048122526 0.35934753360576 85.468 > 63 64 Rb 0.83626871491318 0.56532951877474 0.64065246639424 85.468 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.098593920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.098593920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.098593920000001 Atomic positions (fractional): *1 Ge 0.06936002124817 0.06936002124817 0.06936002124817 72.640 > 1 2 Ge 0.43063997875183 0.56936002124817 0.43063997875183 72.640 > 2 3 Ge 0.43063997875183 0.43063997875183 0.56936002124817 72.640 > 3 4 Ge 0.56936002124817 0.43063997875183 0.43063997875183 72.640 > 4 5 Ge 0.93063997875183 0.93063997875183 0.06936002124817 72.640 > 5 6 Ge 0.06936002124817 0.93063997875183 0.93063997875183 72.640 > 6 7 Ge 0.93063997875183 0.06936002124817 0.93063997875183 72.640 > 7 8 Ge 0.56936002124817 0.56936002124817 0.56936002124817 72.640 > 8 *9 Ge 0.06392234227453 0.31849692526903 0.42471925192176 72.640 > 9 10 Ge 0.43607765772547 0.92471925192176 0.18150307473097 72.640 > 10 11 Ge 0.43607765772547 0.07528074807824 0.81849692526903 72.640 > 11 12 Ge 0.07528074807824 0.18150307473097 0.56392234227453 72.640 > 12 13 Ge 0.92471925192176 0.18150307473097 0.43607765772547 72.640 > 13 14 Ge 0.81849692526903 0.43607765772547 0.07528074807824 72.640 > 14 15 Ge 0.18150307473097 0.56392234227453 0.07528074807824 72.640 > 15 16 Ge 0.42471925192176 0.06392234227453 0.31849692526903 72.640 > 16 17 Ge 0.31849692526903 0.42471925192176 0.06392234227453 72.640 > 17 18 Ge 0.68150307473097 0.57528074807824 0.06392234227453 72.640 > 18 19 Ge 0.42471925192176 0.93607765772547 0.68150307473097 72.640 > 19 20 Ge 0.68150307473097 0.42471925192176 0.93607765772547 72.640 > 20 21 Ge 0.57528074807824 0.93607765772547 0.31849692526903 72.640 > 21 22 Ge 0.57528074807824 0.06392234227453 0.68150307473097 72.640 > 22 23 Ge 0.31849692526903 0.57528074807824 0.93607765772547 72.640 > 23 24 Ge 0.06392234227453 0.68150307473097 0.57528074807824 72.640 > 24 25 Ge 0.93607765772547 0.31849692526903 0.57528074807824 72.640 > 25 26 Ge 0.93607765772547 0.68150307473097 0.42471925192176 72.640 > 26 27 Ge 0.18150307473097 0.43607765772547 0.92471925192176 72.640 > 27 28 Ge 0.81849692526903 0.56392234227453 0.92471925192176 72.640 > 28 29 Ge 0.07528074807824 0.81849692526903 0.43607765772547 72.640 > 29 30 Ge 0.92471925192176 0.81849692526903 0.56392234227453 72.640 > 30 31 Ge 0.56392234227453 0.07528074807824 0.18150307473097 72.640 > 31 32 Ge 0.56392234227453 0.92471925192176 0.81849692526903 72.640 > 32 *33 Rb 0.33293736975654 0.33293736975654 0.33293736975654 85.468 > 33 34 Rb 0.16706263024346 0.83293736975654 0.16706263024346 85.468 > 34 35 Rb 0.16706263024346 0.16706263024346 0.83293736975654 85.468 > 35 36 Rb 0.83293736975654 0.16706263024346 0.16706263024346 85.468 > 36 37 Rb 0.66706263024346 0.66706263024346 0.33293736975654 85.468 > 37 38 Rb 0.33293736975654 0.66706263024346 0.66706263024346 85.468 > 38 39 Rb 0.66706263024346 0.33293736975654 0.66706263024346 85.468 > 39 40 Rb 0.83293736975654 0.83293736975654 0.83293736975654 85.468 > 40 *41 Rb 0.33626871491318 0.14065246639424 0.06532951877474 85.468 > 41 42 Rb 0.16373128508682 0.56532951877474 0.35934753360576 85.468 > 42 43 Rb 0.16373128508682 0.43467048122526 0.64065246639424 85.468 > 43 44 Rb 0.43467048122526 0.35934753360576 0.83626871491318 85.468 > 44 45 Rb 0.56532951877474 0.35934753360576 0.16373128508682 85.468 > 45 46 Rb 0.64065246639424 0.16373128508682 0.43467048122526 85.468 > 46 47 Rb 0.35934753360576 0.83626871491318 0.43467048122526 85.468 > 47 48 Rb 0.06532951877474 0.33626871491318 0.14065246639424 85.468 > 48 49 Rb 0.14065246639424 0.06532951877474 0.33626871491318 85.468 > 49 50 Rb 0.85934753360576 0.93467048122526 0.33626871491318 85.468 > 50 51 Rb 0.06532951877474 0.66373128508682 0.85934753360576 85.468 > 51 52 Rb 0.85934753360576 0.06532951877474 0.66373128508682 85.468 > 52 53 Rb 0.93467048122526 0.66373128508682 0.14065246639424 85.468 > 53 54 Rb 0.93467048122526 0.33626871491318 0.85934753360576 85.468 > 54 55 Rb 0.14065246639424 0.93467048122526 0.66373128508682 85.468 > 55 56 Rb 0.33626871491318 0.85934753360576 0.93467048122526 85.468 > 56 57 Rb 0.66373128508682 0.14065246639424 0.93467048122526 85.468 > 57 58 Rb 0.66373128508682 0.85934753360576 0.06532951877474 85.468 > 58 59 Rb 0.35934753360576 0.16373128508682 0.56532951877474 85.468 > 59 60 Rb 0.64065246639424 0.83626871491318 0.56532951877474 85.468 > 60 61 Rb 0.43467048122526 0.64065246639424 0.16373128508682 85.468 > 61 62 Rb 0.56532951877474 0.64065246639424 0.83626871491318 85.468 > 62 63 Rb 0.83626871491318 0.43467048122526 0.35934753360576 85.468 > 63 64 Rb 0.83626871491318 0.56532951877474 0.64065246639424 85.468 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7913154 0.0000000 0.0000000 0.0000000 6.7913154 0.0000000 0.0000000 0.0000000 6.7913154 -------------------------- Born effective charges -------------------------- 1 Ge -1.0826398 -0.4585162 -0.4710628 -0.4710628 -1.0826398 -0.4585162 -0.4585162 -0.4710628 -1.0826398 2 Ge -1.0826398 0.4710628 -0.4585162 0.4585162 -1.0826398 0.4710628 -0.4710628 0.4585162 -1.0826398 3 Ge -1.0826398 -0.4710628 0.4585162 -0.4585162 -1.0826398 0.4710628 0.4710628 0.4585162 -1.0826398 4 Ge -1.0826398 0.4710628 0.4585162 0.4585162 -1.0826398 -0.4710628 0.4710628 -0.4585162 -1.0826398 5 Ge -1.0826398 -0.4585162 0.4710628 -0.4710628 -1.0826398 0.4585162 0.4585162 0.4710628 -1.0826398 6 Ge -1.0826398 0.4585162 0.4710628 0.4710628 -1.0826398 -0.4585162 0.4585162 -0.4710628 -1.0826398 7 Ge -1.0826398 0.4585162 -0.4710628 0.4710628 -1.0826398 0.4585162 -0.4585162 0.4710628 -1.0826398 8 Ge -1.0826398 -0.4710628 -0.4585162 -0.4585162 -1.0826398 -0.4710628 -0.4710628 -0.4585162 -1.0826398 9 Ge -1.0415666 -0.4245359 0.4833014 -0.5017838 -1.1062535 0.6662818 0.5926814 0.5254715 -1.2818315 10 Ge -1.0415666 -0.4833014 -0.4245359 -0.5926814 -1.2818315 -0.5254715 -0.5017838 -0.6662818 -1.1062535 11 Ge -1.0415666 0.4833014 0.4245359 0.5926814 -1.2818315 -0.5254715 0.5017838 -0.6662818 -1.1062535 12 Ge -1.2818315 0.5254715 -0.5926814 0.6662818 -1.1062535 0.5017838 -0.4833014 0.4245359 -1.0415666 13 Ge -1.2818315 -0.5254715 -0.5926814 -0.6662818 -1.1062535 -0.5017838 -0.4833014 -0.4245359 -1.0415666 14 Ge -1.1062535 0.5017838 -0.6662818 0.4245359 -1.0415666 0.4833014 -0.5254715 0.5926814 -1.2818315 15 Ge -1.1062535 0.5017838 0.6662818 0.4245359 -1.0415666 -0.4833014 0.5254715 -0.5926814 -1.2818315 16 Ge -1.2818315 0.5926814 0.5254715 0.4833014 -1.0415666 -0.4245359 0.6662818 -0.5017838 -1.1062535 17 Ge -1.1062535 0.6662818 -0.5017838 0.5254715 -1.2818315 0.5926814 -0.4245359 0.4833014 -1.0415666 18 Ge -1.1062535 0.6662818 0.5017838 0.5254715 -1.2818315 -0.5926814 0.4245359 -0.4833014 -1.0415666 19 Ge -1.2818315 -0.5926814 -0.5254715 -0.4833014 -1.0415666 -0.4245359 -0.6662818 -0.5017838 -1.1062535 20 Ge -1.1062535 -0.6662818 -0.5017838 -0.5254715 -1.2818315 -0.5926814 -0.4245359 -0.4833014 -1.0415666 21 Ge -1.2818315 0.5926814 -0.5254715 0.4833014 -1.0415666 0.4245359 -0.6662818 0.5017838 -1.1062535 22 Ge -1.2818315 -0.5926814 0.5254715 -0.4833014 -1.0415666 0.4245359 0.6662818 0.5017838 -1.1062535 23 Ge -1.1062535 -0.6662818 0.5017838 -0.5254715 -1.2818315 0.5926814 0.4245359 0.4833014 -1.0415666 24 Ge -1.0415666 0.4245359 -0.4833014 0.5017838 -1.1062535 0.6662818 -0.5926814 0.5254715 -1.2818315 25 Ge -1.0415666 0.4245359 0.4833014 0.5017838 -1.1062535 -0.6662818 0.5926814 -0.5254715 -1.2818315 26 Ge -1.0415666 -0.4245359 -0.4833014 -0.5017838 -1.1062535 -0.6662818 -0.5926814 -0.5254715 -1.2818315 27 Ge -1.1062535 -0.5017838 -0.6662818 -0.4245359 -1.0415666 -0.4833014 -0.5254715 -0.5926814 -1.2818315 28 Ge -1.1062535 -0.5017838 0.6662818 -0.4245359 -1.0415666 0.4833014 0.5254715 0.5926814 -1.2818315 29 Ge -1.2818315 -0.5254715 0.5926814 -0.6662818 -1.1062535 0.5017838 0.4833014 0.4245359 -1.0415666 30 Ge -1.2818315 0.5254715 0.5926814 0.6662818 -1.1062535 -0.5017838 0.4833014 -0.4245359 -1.0415666 31 Ge -1.0415666 -0.4833014 0.4245359 -0.5926814 -1.2818315 0.5254715 0.5017838 0.6662818 -1.1062535 32 Ge -1.0415666 0.4833014 -0.4245359 0.5926814 -1.2818315 0.5254715 -0.5017838 0.6662818 -1.1062535 33 Rb 1.1732134 0.0319718 0.2190358 0.2190358 1.1732134 0.0319718 0.0319718 0.2190358 1.1732134 34 Rb 1.1732134 -0.2190358 0.0319718 -0.0319718 1.1732134 -0.2190358 0.2190358 -0.0319718 1.1732134 35 Rb 1.1732134 0.2190358 -0.0319718 0.0319718 1.1732134 -0.2190358 -0.2190358 -0.0319718 1.1732134 36 Rb 1.1732134 -0.2190358 -0.0319718 -0.0319718 1.1732134 0.2190358 -0.2190358 0.0319718 1.1732134 37 Rb 1.1732134 0.0319718 -0.2190358 0.2190358 1.1732134 -0.0319718 -0.0319718 -0.2190358 1.1732134 38 Rb 1.1732134 -0.0319718 -0.2190358 -0.2190358 1.1732134 0.0319718 -0.0319718 0.2190358 1.1732134 39 Rb 1.1732134 -0.0319718 0.2190358 -0.2190358 1.1732134 -0.0319718 0.0319718 -0.2190358 1.1732134 40 Rb 1.1732134 0.2190358 0.0319718 0.0319718 1.1732134 0.2190358 0.2190358 0.0319718 1.1732134 41 Rb 1.1892087 -0.2588231 0.0592589 -0.1573976 1.1033776 -0.0526544 0.2154587 -0.2012684 1.0464918 42 Rb 1.1892087 -0.0592589 -0.2588231 -0.2154587 1.0464918 0.2012684 -0.1573976 0.0526544 1.1033776 43 Rb 1.1892087 0.0592589 0.2588231 0.2154587 1.0464918 0.2012684 0.1573976 0.0526544 1.1033776 44 Rb 1.0464918 -0.2012684 -0.2154587 -0.0526544 1.1033776 0.1573976 -0.0592589 0.2588231 1.1892087 45 Rb 1.0464918 0.2012684 -0.2154587 0.0526544 1.1033776 -0.1573976 -0.0592589 -0.2588231 1.1892087 46 Rb 1.1033776 0.1573976 0.0526544 0.2588231 1.1892087 0.0592589 0.2012684 0.2154587 1.0464918 47 Rb 1.1033776 0.1573976 -0.0526544 0.2588231 1.1892087 -0.0592589 -0.2012684 -0.2154587 1.0464918 48 Rb 1.0464918 0.2154587 -0.2012684 0.0592589 1.1892087 -0.2588231 -0.0526544 -0.1573976 1.1033776 49 Rb 1.1033776 -0.0526544 -0.1573976 -0.2012684 1.0464918 0.2154587 -0.2588231 0.0592589 1.1892087 50 Rb 1.1033776 -0.0526544 0.1573976 -0.2012684 1.0464918 -0.2154587 0.2588231 -0.0592589 1.1892087 51 Rb 1.0464918 -0.2154587 0.2012684 -0.0592589 1.1892087 -0.2588231 0.0526544 -0.1573976 1.1033776 52 Rb 1.1033776 0.0526544 -0.1573976 0.2012684 1.0464918 -0.2154587 -0.2588231 -0.0592589 1.1892087 53 Rb 1.0464918 0.2154587 0.2012684 0.0592589 1.1892087 0.2588231 0.0526544 0.1573976 1.1033776 54 Rb 1.0464918 -0.2154587 -0.2012684 -0.0592589 1.1892087 0.2588231 -0.0526544 0.1573976 1.1033776 55 Rb 1.1033776 0.0526544 0.1573976 0.2012684 1.0464918 0.2154587 0.2588231 0.0592589 1.1892087 56 Rb 1.1892087 0.2588231 -0.0592589 0.1573976 1.1033776 -0.0526544 -0.2154587 -0.2012684 1.0464918 57 Rb 1.1892087 0.2588231 0.0592589 0.1573976 1.1033776 0.0526544 0.2154587 0.2012684 1.0464918 58 Rb 1.1892087 -0.2588231 -0.0592589 -0.1573976 1.1033776 0.0526544 -0.2154587 0.2012684 1.0464918 59 Rb 1.1033776 -0.1573976 0.0526544 -0.2588231 1.1892087 -0.0592589 0.2012684 -0.2154587 1.0464918 60 Rb 1.1033776 -0.1573976 -0.0526544 -0.2588231 1.1892087 0.0592589 -0.2012684 0.2154587 1.0464918 61 Rb 1.0464918 0.2012684 0.2154587 0.0526544 1.1033776 0.1573976 0.0592589 0.2588231 1.1892087 62 Rb 1.0464918 -0.2012684 0.2154587 -0.0526544 1.1033776 -0.1573976 0.0592589 -0.2588231 1.1892087 63 Rb 1.1892087 -0.0592589 0.2588231 -0.2154587 1.0464918 -0.2012684 0.1573976 -0.0526544 1.1033776 64 Rb 1.1892087 0.0592589 -0.2588231 0.2154587 1.0464918 -0.2012684 -0.1573976 -0.0526544 1.1033776 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 18336/18336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 808 Number of blocks in projector: 808 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: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 234 eigenvectors found. (2) Block: 528 / 528 (2) 264 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 512 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (808, 784), data: False |-- (280, 272), data: True |-- (528, 512), data: False |-- (528, 512), data: False |-- (528, 14), data: (528, 30) @ (30, 14) |-- (278, 264), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.486 Solver_block: 200 / 320 - Time: 0.480 Solver_block: 300 / 320 - Time: 0.479 Solver_block: 320 / 320 - Time: 0.128 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.584 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 192/192 Permutation basis: 18336/18336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 808 Number of blocks in projector: 808 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: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 234 eigenvectors found. (2) Block: 528 / 528 (2) 264 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 512 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (808, 784), data: False |-- (280, 272), data: True |-- (528, 512), data: False |-- (528, 512), data: False |-- (528, 14), data: (528, 30) @ (30, 14) |-- (278, 264), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:59:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:59:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.098593920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.098593920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.098593920000001 Atomic positions (fractional): 1 Ge 0.06936002124817 0.06936002124817 0.06936002124817 72.640 2 Ge 0.43063997875183 0.56936002124817 0.43063997875183 72.640 3 Ge 0.43063997875183 0.43063997875183 0.56936002124817 72.640 4 Ge 0.56936002124817 0.43063997875183 0.43063997875183 72.640 5 Ge 0.93063997875183 0.93063997875183 0.06936002124817 72.640 6 Ge 0.06936002124817 0.93063997875183 0.93063997875183 72.640 7 Ge 0.93063997875183 0.06936002124817 0.93063997875183 72.640 8 Ge 0.56936002124817 0.56936002124817 0.56936002124817 72.640 9 Ge 0.06392234227453 0.31849692526903 0.42471925192176 72.640 10 Ge 0.43607765772547 0.92471925192176 0.18150307473097 72.640 11 Ge 0.43607765772547 0.07528074807824 0.81849692526903 72.640 12 Ge 0.07528074807824 0.18150307473097 0.56392234227453 72.640 13 Ge 0.92471925192176 0.18150307473097 0.43607765772547 72.640 14 Ge 0.81849692526903 0.43607765772547 0.07528074807824 72.640 15 Ge 0.18150307473097 0.56392234227453 0.07528074807824 72.640 16 Ge 0.42471925192176 0.06392234227453 0.31849692526903 72.640 17 Ge 0.31849692526903 0.42471925192176 0.06392234227453 72.640 18 Ge 0.68150307473097 0.57528074807824 0.06392234227453 72.640 19 Ge 0.42471925192176 0.93607765772547 0.68150307473097 72.640 20 Ge 0.68150307473097 0.42471925192176 0.93607765772547 72.640 21 Ge 0.57528074807824 0.93607765772547 0.31849692526903 72.640 22 Ge 0.57528074807824 0.06392234227453 0.68150307473097 72.640 23 Ge 0.31849692526903 0.57528074807824 0.93607765772547 72.640 24 Ge 0.06392234227453 0.68150307473097 0.57528074807824 72.640 25 Ge 0.93607765772547 0.31849692526903 0.57528074807824 72.640 26 Ge 0.93607765772547 0.68150307473097 0.42471925192176 72.640 27 Ge 0.18150307473097 0.43607765772547 0.92471925192176 72.640 28 Ge 0.81849692526903 0.56392234227453 0.92471925192176 72.640 29 Ge 0.07528074807824 0.81849692526903 0.43607765772547 72.640 30 Ge 0.92471925192176 0.81849692526903 0.56392234227453 72.640 31 Ge 0.56392234227453 0.07528074807824 0.18150307473097 72.640 32 Ge 0.56392234227453 0.92471925192176 0.81849692526903 72.640 33 Rb 0.33293736975654 0.33293736975654 0.33293736975654 85.468 34 Rb 0.16706263024346 0.83293736975654 0.16706263024346 85.468 35 Rb 0.16706263024346 0.16706263024346 0.83293736975654 85.468 36 Rb 0.83293736975654 0.16706263024346 0.16706263024346 85.468 37 Rb 0.66706263024346 0.66706263024346 0.33293736975654 85.468 38 Rb 0.33293736975654 0.66706263024346 0.66706263024346 85.468 39 Rb 0.66706263024346 0.33293736975654 0.66706263024346 85.468 40 Rb 0.83293736975654 0.83293736975654 0.83293736975654 85.468 41 Rb 0.33626871491318 0.14065246639424 0.06532951877474 85.468 42 Rb 0.16373128508682 0.56532951877474 0.35934753360576 85.468 43 Rb 0.16373128508682 0.43467048122526 0.64065246639424 85.468 44 Rb 0.43467048122526 0.35934753360576 0.83626871491318 85.468 45 Rb 0.56532951877474 0.35934753360576 0.16373128508682 85.468 46 Rb 0.64065246639424 0.16373128508682 0.43467048122526 85.468 47 Rb 0.35934753360576 0.83626871491318 0.43467048122526 85.468 48 Rb 0.06532951877474 0.33626871491318 0.14065246639424 85.468 49 Rb 0.14065246639424 0.06532951877474 0.33626871491318 85.468 50 Rb 0.85934753360576 0.93467048122526 0.33626871491318 85.468 51 Rb 0.06532951877474 0.66373128508682 0.85934753360576 85.468 52 Rb 0.85934753360576 0.06532951877474 0.66373128508682 85.468 53 Rb 0.93467048122526 0.66373128508682 0.14065246639424 85.468 54 Rb 0.93467048122526 0.33626871491318 0.85934753360576 85.468 55 Rb 0.14065246639424 0.93467048122526 0.66373128508682 85.468 56 Rb 0.33626871491318 0.85934753360576 0.93467048122526 85.468 57 Rb 0.66373128508682 0.14065246639424 0.93467048122526 85.468 58 Rb 0.66373128508682 0.85934753360576 0.06532951877474 85.468 59 Rb 0.35934753360576 0.16373128508682 0.56532951877474 85.468 60 Rb 0.64065246639424 0.83626871491318 0.56532951877474 85.468 61 Rb 0.43467048122526 0.64065246639424 0.16373128508682 85.468 62 Rb 0.56532951877474 0.64065246639424 0.83626871491318 85.468 63 Rb 0.83626871491318 0.43467048122526 0.35934753360576 85.468 64 Rb 0.83626871491318 0.56532951877474 0.64065246639424 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.098593920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.098593920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.098593920000001 Atomic positions (fractional): 1 Ge 0.06936002124817 0.06936002124817 0.06936002124817 72.640 > 1 2 Ge 0.43063997875183 0.56936002124817 0.43063997875183 72.640 > 2 3 Ge 0.43063997875183 0.43063997875183 0.56936002124817 72.640 > 3 4 Ge 0.56936002124817 0.43063997875183 0.43063997875183 72.640 > 4 5 Ge 0.93063997875183 0.93063997875183 0.06936002124817 72.640 > 5 6 Ge 0.06936002124817 0.93063997875183 0.93063997875183 72.640 > 6 7 Ge 0.93063997875183 0.06936002124817 0.93063997875183 72.640 > 7 8 Ge 0.56936002124817 0.56936002124817 0.56936002124817 72.640 > 8 9 Ge 0.06392234227453 0.31849692526903 0.42471925192176 72.640 > 9 10 Ge 0.43607765772547 0.92471925192176 0.18150307473097 72.640 > 10 11 Ge 0.43607765772547 0.07528074807824 0.81849692526903 72.640 > 11 12 Ge 0.07528074807824 0.18150307473097 0.56392234227453 72.640 > 12 13 Ge 0.92471925192176 0.18150307473097 0.43607765772547 72.640 > 13 14 Ge 0.81849692526903 0.43607765772547 0.07528074807824 72.640 > 14 15 Ge 0.18150307473097 0.56392234227453 0.07528074807824 72.640 > 15 16 Ge 0.42471925192176 0.06392234227453 0.31849692526903 72.640 > 16 17 Ge 0.31849692526903 0.42471925192176 0.06392234227453 72.640 > 17 18 Ge 0.68150307473097 0.57528074807824 0.06392234227453 72.640 > 18 19 Ge 0.42471925192176 0.93607765772547 0.68150307473097 72.640 > 19 20 Ge 0.68150307473097 0.42471925192176 0.93607765772547 72.640 > 20 21 Ge 0.57528074807824 0.93607765772547 0.31849692526903 72.640 > 21 22 Ge 0.57528074807824 0.06392234227453 0.68150307473097 72.640 > 22 23 Ge 0.31849692526903 0.57528074807824 0.93607765772547 72.640 > 23 24 Ge 0.06392234227453 0.68150307473097 0.57528074807824 72.640 > 24 25 Ge 0.93607765772547 0.31849692526903 0.57528074807824 72.640 > 25 26 Ge 0.93607765772547 0.68150307473097 0.42471925192176 72.640 > 26 27 Ge 0.18150307473097 0.43607765772547 0.92471925192176 72.640 > 27 28 Ge 0.81849692526903 0.56392234227453 0.92471925192176 72.640 > 28 29 Ge 0.07528074807824 0.81849692526903 0.43607765772547 72.640 > 29 30 Ge 0.92471925192176 0.81849692526903 0.56392234227453 72.640 > 30 31 Ge 0.56392234227453 0.07528074807824 0.18150307473097 72.640 > 31 32 Ge 0.56392234227453 0.92471925192176 0.81849692526903 72.640 > 32 33 Rb 0.33293736975654 0.33293736975654 0.33293736975654 85.468 > 33 34 Rb 0.16706263024346 0.83293736975654 0.16706263024346 85.468 > 34 35 Rb 0.16706263024346 0.16706263024346 0.83293736975654 85.468 > 35 36 Rb 0.83293736975654 0.16706263024346 0.16706263024346 85.468 > 36 37 Rb 0.66706263024346 0.66706263024346 0.33293736975654 85.468 > 37 38 Rb 0.33293736975654 0.66706263024346 0.66706263024346 85.468 > 38 39 Rb 0.66706263024346 0.33293736975654 0.66706263024346 85.468 > 39 40 Rb 0.83293736975654 0.83293736975654 0.83293736975654 85.468 > 40 41 Rb 0.33626871491318 0.14065246639424 0.06532951877474 85.468 > 41 42 Rb 0.16373128508682 0.56532951877474 0.35934753360576 85.468 > 42 43 Rb 0.16373128508682 0.43467048122526 0.64065246639424 85.468 > 43 44 Rb 0.43467048122526 0.35934753360576 0.83626871491318 85.468 > 44 45 Rb 0.56532951877474 0.35934753360576 0.16373128508682 85.468 > 45 46 Rb 0.64065246639424 0.16373128508682 0.43467048122526 85.468 > 46 47 Rb 0.35934753360576 0.83626871491318 0.43467048122526 85.468 > 47 48 Rb 0.06532951877474 0.33626871491318 0.14065246639424 85.468 > 48 49 Rb 0.14065246639424 0.06532951877474 0.33626871491318 85.468 > 49 50 Rb 0.85934753360576 0.93467048122526 0.33626871491318 85.468 > 50 51 Rb 0.06532951877474 0.66373128508682 0.85934753360576 85.468 > 51 52 Rb 0.85934753360576 0.06532951877474 0.66373128508682 85.468 > 52 53 Rb 0.93467048122526 0.66373128508682 0.14065246639424 85.468 > 53 54 Rb 0.93467048122526 0.33626871491318 0.85934753360576 85.468 > 54 55 Rb 0.14065246639424 0.93467048122526 0.66373128508682 85.468 > 55 56 Rb 0.33626871491318 0.85934753360576 0.93467048122526 85.468 > 56 57 Rb 0.66373128508682 0.14065246639424 0.93467048122526 85.468 > 57 58 Rb 0.66373128508682 0.85934753360576 0.06532951877474 85.468 > 58 59 Rb 0.35934753360576 0.16373128508682 0.56532951877474 85.468 > 59 60 Rb 0.64065246639424 0.83626871491318 0.56532951877474 85.468 > 60 61 Rb 0.43467048122526 0.64065246639424 0.16373128508682 85.468 > 61 62 Rb 0.56532951877474 0.64065246639424 0.83626871491318 85.468 > 62 63 Rb 0.83626871491318 0.43467048122526 0.35934753360576 85.468 > 63 64 Rb 0.83626871491318 0.56532951877474 0.64065246639424 85.468 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7913154 0.0000000 0.0000000 0.0000000 6.7913154 0.0000000 0.0000000 0.0000000 6.7913154 -------------------------- Born effective charges -------------------------- 1 Ge -1.0826398 -0.4585162 -0.4710628 -0.4710628 -1.0826398 -0.4585162 -0.4585162 -0.4710628 -1.0826398 2 Ge -1.0826398 0.4710628 -0.4585162 0.4585162 -1.0826398 0.4710628 -0.4710628 0.4585162 -1.0826398 3 Ge -1.0826398 -0.4710628 0.4585162 -0.4585162 -1.0826398 0.4710628 0.4710628 0.4585162 -1.0826398 4 Ge -1.0826398 0.4710628 0.4585162 0.4585162 -1.0826398 -0.4710628 0.4710628 -0.4585162 -1.0826398 5 Ge -1.0826398 -0.4585162 0.4710628 -0.4710628 -1.0826398 0.4585162 0.4585162 0.4710628 -1.0826398 6 Ge -1.0826398 0.4585162 0.4710628 0.4710628 -1.0826398 -0.4585162 0.4585162 -0.4710628 -1.0826398 7 Ge -1.0826398 0.4585162 -0.4710628 0.4710628 -1.0826398 0.4585162 -0.4585162 0.4710628 -1.0826398 8 Ge -1.0826398 -0.4710628 -0.4585162 -0.4585162 -1.0826398 -0.4710628 -0.4710628 -0.4585162 -1.0826398 9 Ge -1.0415666 -0.4245359 0.4833014 -0.5017838 -1.1062535 0.6662818 0.5926814 0.5254715 -1.2818315 10 Ge -1.0415666 -0.4833014 -0.4245359 -0.5926814 -1.2818315 -0.5254715 -0.5017838 -0.6662818 -1.1062535 11 Ge -1.0415666 0.4833014 0.4245359 0.5926814 -1.2818315 -0.5254715 0.5017838 -0.6662818 -1.1062535 12 Ge -1.2818315 0.5254715 -0.5926814 0.6662818 -1.1062535 0.5017838 -0.4833014 0.4245359 -1.0415666 13 Ge -1.2818315 -0.5254715 -0.5926814 -0.6662818 -1.1062535 -0.5017838 -0.4833014 -0.4245359 -1.0415666 14 Ge -1.1062535 0.5017838 -0.6662818 0.4245359 -1.0415666 0.4833014 -0.5254715 0.5926814 -1.2818315 15 Ge -1.1062535 0.5017838 0.6662818 0.4245359 -1.0415666 -0.4833014 0.5254715 -0.5926814 -1.2818315 16 Ge -1.2818315 0.5926814 0.5254715 0.4833014 -1.0415666 -0.4245359 0.6662818 -0.5017838 -1.1062535 17 Ge -1.1062535 0.6662818 -0.5017838 0.5254715 -1.2818315 0.5926814 -0.4245359 0.4833014 -1.0415666 18 Ge -1.1062535 0.6662818 0.5017838 0.5254715 -1.2818315 -0.5926814 0.4245359 -0.4833014 -1.0415666 19 Ge -1.2818315 -0.5926814 -0.5254715 -0.4833014 -1.0415666 -0.4245359 -0.6662818 -0.5017838 -1.1062535 20 Ge -1.1062535 -0.6662818 -0.5017838 -0.5254715 -1.2818315 -0.5926814 -0.4245359 -0.4833014 -1.0415666 21 Ge -1.2818315 0.5926814 -0.5254715 0.4833014 -1.0415666 0.4245359 -0.6662818 0.5017838 -1.1062535 22 Ge -1.2818315 -0.5926814 0.5254715 -0.4833014 -1.0415666 0.4245359 0.6662818 0.5017838 -1.1062535 23 Ge -1.1062535 -0.6662818 0.5017838 -0.5254715 -1.2818315 0.5926814 0.4245359 0.4833014 -1.0415666 24 Ge -1.0415666 0.4245359 -0.4833014 0.5017838 -1.1062535 0.6662818 -0.5926814 0.5254715 -1.2818315 25 Ge -1.0415666 0.4245359 0.4833014 0.5017838 -1.1062535 -0.6662818 0.5926814 -0.5254715 -1.2818315 26 Ge -1.0415666 -0.4245359 -0.4833014 -0.5017838 -1.1062535 -0.6662818 -0.5926814 -0.5254715 -1.2818315 27 Ge -1.1062535 -0.5017838 -0.6662818 -0.4245359 -1.0415666 -0.4833014 -0.5254715 -0.5926814 -1.2818315 28 Ge -1.1062535 -0.5017838 0.6662818 -0.4245359 -1.0415666 0.4833014 0.5254715 0.5926814 -1.2818315 29 Ge -1.2818315 -0.5254715 0.5926814 -0.6662818 -1.1062535 0.5017838 0.4833014 0.4245359 -1.0415666 30 Ge -1.2818315 0.5254715 0.5926814 0.6662818 -1.1062535 -0.5017838 0.4833014 -0.4245359 -1.0415666 31 Ge -1.0415666 -0.4833014 0.4245359 -0.5926814 -1.2818315 0.5254715 0.5017838 0.6662818 -1.1062535 32 Ge -1.0415666 0.4833014 -0.4245359 0.5926814 -1.2818315 0.5254715 -0.5017838 0.6662818 -1.1062535 33 Rb 1.1732134 0.0319718 0.2190358 0.2190358 1.1732134 0.0319718 0.0319718 0.2190358 1.1732134 34 Rb 1.1732134 -0.2190358 0.0319718 -0.0319718 1.1732134 -0.2190358 0.2190358 -0.0319718 1.1732134 35 Rb 1.1732134 0.2190358 -0.0319718 0.0319718 1.1732134 -0.2190358 -0.2190358 -0.0319718 1.1732134 36 Rb 1.1732134 -0.2190358 -0.0319718 -0.0319718 1.1732134 0.2190358 -0.2190358 0.0319718 1.1732134 37 Rb 1.1732134 0.0319718 -0.2190358 0.2190358 1.1732134 -0.0319718 -0.0319718 -0.2190358 1.1732134 38 Rb 1.1732134 -0.0319718 -0.2190358 -0.2190358 1.1732134 0.0319718 -0.0319718 0.2190358 1.1732134 39 Rb 1.1732134 -0.0319718 0.2190358 -0.2190358 1.1732134 -0.0319718 0.0319718 -0.2190358 1.1732134 40 Rb 1.1732134 0.2190358 0.0319718 0.0319718 1.1732134 0.2190358 0.2190358 0.0319718 1.1732134 41 Rb 1.1892087 -0.2588231 0.0592589 -0.1573976 1.1033776 -0.0526544 0.2154587 -0.2012684 1.0464918 42 Rb 1.1892087 -0.0592589 -0.2588231 -0.2154587 1.0464918 0.2012684 -0.1573976 0.0526544 1.1033776 43 Rb 1.1892087 0.0592589 0.2588231 0.2154587 1.0464918 0.2012684 0.1573976 0.0526544 1.1033776 44 Rb 1.0464918 -0.2012684 -0.2154587 -0.0526544 1.1033776 0.1573976 -0.0592589 0.2588231 1.1892087 45 Rb 1.0464918 0.2012684 -0.2154587 0.0526544 1.1033776 -0.1573976 -0.0592589 -0.2588231 1.1892087 46 Rb 1.1033776 0.1573976 0.0526544 0.2588231 1.1892087 0.0592589 0.2012684 0.2154587 1.0464918 47 Rb 1.1033776 0.1573976 -0.0526544 0.2588231 1.1892087 -0.0592589 -0.2012684 -0.2154587 1.0464918 48 Rb 1.0464918 0.2154587 -0.2012684 0.0592589 1.1892087 -0.2588231 -0.0526544 -0.1573976 1.1033776 49 Rb 1.1033776 -0.0526544 -0.1573976 -0.2012684 1.0464918 0.2154587 -0.2588231 0.0592589 1.1892087 50 Rb 1.1033776 -0.0526544 0.1573976 -0.2012684 1.0464918 -0.2154587 0.2588231 -0.0592589 1.1892087 51 Rb 1.0464918 -0.2154587 0.2012684 -0.0592589 1.1892087 -0.2588231 0.0526544 -0.1573976 1.1033776 52 Rb 1.1033776 0.0526544 -0.1573976 0.2012684 1.0464918 -0.2154587 -0.2588231 -0.0592589 1.1892087 53 Rb 1.0464918 0.2154587 0.2012684 0.0592589 1.1892087 0.2588231 0.0526544 0.1573976 1.1033776 54 Rb 1.0464918 -0.2154587 -0.2012684 -0.0592589 1.1892087 0.2588231 -0.0526544 0.1573976 1.1033776 55 Rb 1.1033776 0.0526544 0.1573976 0.2012684 1.0464918 0.2154587 0.2588231 0.0592589 1.1892087 56 Rb 1.1892087 0.2588231 -0.0592589 0.1573976 1.1033776 -0.0526544 -0.2154587 -0.2012684 1.0464918 57 Rb 1.1892087 0.2588231 0.0592589 0.1573976 1.1033776 0.0526544 0.2154587 0.2012684 1.0464918 58 Rb 1.1892087 -0.2588231 -0.0592589 -0.1573976 1.1033776 0.0526544 -0.2154587 0.2012684 1.0464918 59 Rb 1.1033776 -0.1573976 0.0526544 -0.2588231 1.1892087 -0.0592589 0.2012684 -0.2154587 1.0464918 60 Rb 1.1033776 -0.1573976 -0.0526544 -0.2588231 1.1892087 0.0592589 -0.2012684 0.2154587 1.0464918 61 Rb 1.0464918 0.2012684 0.2154587 0.0526544 1.1033776 0.1573976 0.0592589 0.2588231 1.1892087 62 Rb 1.0464918 -0.2012684 0.2154587 -0.0526544 1.1033776 -0.1573976 0.0592589 -0.2588231 1.1892087 63 Rb 1.1892087 -0.0592589 0.2588231 -0.2154587 1.0464918 -0.2012684 0.1573976 -0.0526544 1.1033776 64 Rb 1.1892087 0.0592589 -0.2588231 0.2154587 1.0464918 -0.2012684 -0.1573976 -0.0526544 1.1033776 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:00:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:00:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.098593920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.098593920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.098593920000001 Atomic positions (fractional): 1 Ge 0.06936002124817 0.06936002124817 0.06936002124817 72.640 2 Ge 0.43063997875183 0.56936002124817 0.43063997875183 72.640 3 Ge 0.43063997875183 0.43063997875183 0.56936002124817 72.640 4 Ge 0.56936002124817 0.43063997875183 0.43063997875183 72.640 5 Ge 0.93063997875183 0.93063997875183 0.06936002124817 72.640 6 Ge 0.06936002124817 0.93063997875183 0.93063997875183 72.640 7 Ge 0.93063997875183 0.06936002124817 0.93063997875183 72.640 8 Ge 0.56936002124817 0.56936002124817 0.56936002124817 72.640 9 Ge 0.06392234227453 0.31849692526903 0.42471925192176 72.640 10 Ge 0.43607765772547 0.92471925192176 0.18150307473097 72.640 11 Ge 0.43607765772547 0.07528074807824 0.81849692526903 72.640 12 Ge 0.07528074807824 0.18150307473097 0.56392234227453 72.640 13 Ge 0.92471925192176 0.18150307473097 0.43607765772547 72.640 14 Ge 0.81849692526903 0.43607765772547 0.07528074807824 72.640 15 Ge 0.18150307473097 0.56392234227453 0.07528074807824 72.640 16 Ge 0.42471925192176 0.06392234227453 0.31849692526903 72.640 17 Ge 0.31849692526903 0.42471925192176 0.06392234227453 72.640 18 Ge 0.68150307473097 0.57528074807824 0.06392234227453 72.640 19 Ge 0.42471925192176 0.93607765772547 0.68150307473097 72.640 20 Ge 0.68150307473097 0.42471925192176 0.93607765772547 72.640 21 Ge 0.57528074807824 0.93607765772547 0.31849692526903 72.640 22 Ge 0.57528074807824 0.06392234227453 0.68150307473097 72.640 23 Ge 0.31849692526903 0.57528074807824 0.93607765772547 72.640 24 Ge 0.06392234227453 0.68150307473097 0.57528074807824 72.640 25 Ge 0.93607765772547 0.31849692526903 0.57528074807824 72.640 26 Ge 0.93607765772547 0.68150307473097 0.42471925192176 72.640 27 Ge 0.18150307473097 0.43607765772547 0.92471925192176 72.640 28 Ge 0.81849692526903 0.56392234227453 0.92471925192176 72.640 29 Ge 0.07528074807824 0.81849692526903 0.43607765772547 72.640 30 Ge 0.92471925192176 0.81849692526903 0.56392234227453 72.640 31 Ge 0.56392234227453 0.07528074807824 0.18150307473097 72.640 32 Ge 0.56392234227453 0.92471925192176 0.81849692526903 72.640 33 Rb 0.33293736975654 0.33293736975654 0.33293736975654 85.468 34 Rb 0.16706263024346 0.83293736975654 0.16706263024346 85.468 35 Rb 0.16706263024346 0.16706263024346 0.83293736975654 85.468 36 Rb 0.83293736975654 0.16706263024346 0.16706263024346 85.468 37 Rb 0.66706263024346 0.66706263024346 0.33293736975654 85.468 38 Rb 0.33293736975654 0.66706263024346 0.66706263024346 85.468 39 Rb 0.66706263024346 0.33293736975654 0.66706263024346 85.468 40 Rb 0.83293736975654 0.83293736975654 0.83293736975654 85.468 41 Rb 0.33626871491318 0.14065246639424 0.06532951877474 85.468 42 Rb 0.16373128508682 0.56532951877474 0.35934753360576 85.468 43 Rb 0.16373128508682 0.43467048122526 0.64065246639424 85.468 44 Rb 0.43467048122526 0.35934753360576 0.83626871491318 85.468 45 Rb 0.56532951877474 0.35934753360576 0.16373128508682 85.468 46 Rb 0.64065246639424 0.16373128508682 0.43467048122526 85.468 47 Rb 0.35934753360576 0.83626871491318 0.43467048122526 85.468 48 Rb 0.06532951877474 0.33626871491318 0.14065246639424 85.468 49 Rb 0.14065246639424 0.06532951877474 0.33626871491318 85.468 50 Rb 0.85934753360576 0.93467048122526 0.33626871491318 85.468 51 Rb 0.06532951877474 0.66373128508682 0.85934753360576 85.468 52 Rb 0.85934753360576 0.06532951877474 0.66373128508682 85.468 53 Rb 0.93467048122526 0.66373128508682 0.14065246639424 85.468 54 Rb 0.93467048122526 0.33626871491318 0.85934753360576 85.468 55 Rb 0.14065246639424 0.93467048122526 0.66373128508682 85.468 56 Rb 0.33626871491318 0.85934753360576 0.93467048122526 85.468 57 Rb 0.66373128508682 0.14065246639424 0.93467048122526 85.468 58 Rb 0.66373128508682 0.85934753360576 0.06532951877474 85.468 59 Rb 0.35934753360576 0.16373128508682 0.56532951877474 85.468 60 Rb 0.64065246639424 0.83626871491318 0.56532951877474 85.468 61 Rb 0.43467048122526 0.64065246639424 0.16373128508682 85.468 62 Rb 0.56532951877474 0.64065246639424 0.83626871491318 85.468 63 Rb 0.83626871491318 0.43467048122526 0.35934753360576 85.468 64 Rb 0.83626871491318 0.56532951877474 0.64065246639424 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.098593920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.098593920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.098593920000001 Atomic positions (fractional): 1 Ge 0.06936002124817 0.06936002124817 0.06936002124817 72.640 > 1 2 Ge 0.43063997875183 0.56936002124817 0.43063997875183 72.640 > 2 3 Ge 0.43063997875183 0.43063997875183 0.56936002124817 72.640 > 3 4 Ge 0.56936002124817 0.43063997875183 0.43063997875183 72.640 > 4 5 Ge 0.93063997875183 0.93063997875183 0.06936002124817 72.640 > 5 6 Ge 0.06936002124817 0.93063997875183 0.93063997875183 72.640 > 6 7 Ge 0.93063997875183 0.06936002124817 0.93063997875183 72.640 > 7 8 Ge 0.56936002124817 0.56936002124817 0.56936002124817 72.640 > 8 9 Ge 0.06392234227453 0.31849692526903 0.42471925192176 72.640 > 9 10 Ge 0.43607765772547 0.92471925192176 0.18150307473097 72.640 > 10 11 Ge 0.43607765772547 0.07528074807824 0.81849692526903 72.640 > 11 12 Ge 0.07528074807824 0.18150307473097 0.56392234227453 72.640 > 12 13 Ge 0.92471925192176 0.18150307473097 0.43607765772547 72.640 > 13 14 Ge 0.81849692526903 0.43607765772547 0.07528074807824 72.640 > 14 15 Ge 0.18150307473097 0.56392234227453 0.07528074807824 72.640 > 15 16 Ge 0.42471925192176 0.06392234227453 0.31849692526903 72.640 > 16 17 Ge 0.31849692526903 0.42471925192176 0.06392234227453 72.640 > 17 18 Ge 0.68150307473097 0.57528074807824 0.06392234227453 72.640 > 18 19 Ge 0.42471925192176 0.93607765772547 0.68150307473097 72.640 > 19 20 Ge 0.68150307473097 0.42471925192176 0.93607765772547 72.640 > 20 21 Ge 0.57528074807824 0.93607765772547 0.31849692526903 72.640 > 21 22 Ge 0.57528074807824 0.06392234227453 0.68150307473097 72.640 > 22 23 Ge 0.31849692526903 0.57528074807824 0.93607765772547 72.640 > 23 24 Ge 0.06392234227453 0.68150307473097 0.57528074807824 72.640 > 24 25 Ge 0.93607765772547 0.31849692526903 0.57528074807824 72.640 > 25 26 Ge 0.93607765772547 0.68150307473097 0.42471925192176 72.640 > 26 27 Ge 0.18150307473097 0.43607765772547 0.92471925192176 72.640 > 27 28 Ge 0.81849692526903 0.56392234227453 0.92471925192176 72.640 > 28 29 Ge 0.07528074807824 0.81849692526903 0.43607765772547 72.640 > 29 30 Ge 0.92471925192176 0.81849692526903 0.56392234227453 72.640 > 30 31 Ge 0.56392234227453 0.07528074807824 0.18150307473097 72.640 > 31 32 Ge 0.56392234227453 0.92471925192176 0.81849692526903 72.640 > 32 33 Rb 0.33293736975654 0.33293736975654 0.33293736975654 85.468 > 33 34 Rb 0.16706263024346 0.83293736975654 0.16706263024346 85.468 > 34 35 Rb 0.16706263024346 0.16706263024346 0.83293736975654 85.468 > 35 36 Rb 0.83293736975654 0.16706263024346 0.16706263024346 85.468 > 36 37 Rb 0.66706263024346 0.66706263024346 0.33293736975654 85.468 > 37 38 Rb 0.33293736975654 0.66706263024346 0.66706263024346 85.468 > 38 39 Rb 0.66706263024346 0.33293736975654 0.66706263024346 85.468 > 39 40 Rb 0.83293736975654 0.83293736975654 0.83293736975654 85.468 > 40 41 Rb 0.33626871491318 0.14065246639424 0.06532951877474 85.468 > 41 42 Rb 0.16373128508682 0.56532951877474 0.35934753360576 85.468 > 42 43 Rb 0.16373128508682 0.43467048122526 0.64065246639424 85.468 > 43 44 Rb 0.43467048122526 0.35934753360576 0.83626871491318 85.468 > 44 45 Rb 0.56532951877474 0.35934753360576 0.16373128508682 85.468 > 45 46 Rb 0.64065246639424 0.16373128508682 0.43467048122526 85.468 > 46 47 Rb 0.35934753360576 0.83626871491318 0.43467048122526 85.468 > 47 48 Rb 0.06532951877474 0.33626871491318 0.14065246639424 85.468 > 48 49 Rb 0.14065246639424 0.06532951877474 0.33626871491318 85.468 > 49 50 Rb 0.85934753360576 0.93467048122526 0.33626871491318 85.468 > 50 51 Rb 0.06532951877474 0.66373128508682 0.85934753360576 85.468 > 51 52 Rb 0.85934753360576 0.06532951877474 0.66373128508682 85.468 > 52 53 Rb 0.93467048122526 0.66373128508682 0.14065246639424 85.468 > 53 54 Rb 0.93467048122526 0.33626871491318 0.85934753360576 85.468 > 54 55 Rb 0.14065246639424 0.93467048122526 0.66373128508682 85.468 > 55 56 Rb 0.33626871491318 0.85934753360576 0.93467048122526 85.468 > 56 57 Rb 0.66373128508682 0.14065246639424 0.93467048122526 85.468 > 57 58 Rb 0.66373128508682 0.85934753360576 0.06532951877474 85.468 > 58 59 Rb 0.35934753360576 0.16373128508682 0.56532951877474 85.468 > 59 60 Rb 0.64065246639424 0.83626871491318 0.56532951877474 85.468 > 60 61 Rb 0.43467048122526 0.64065246639424 0.16373128508682 85.468 > 61 62 Rb 0.56532951877474 0.64065246639424 0.83626871491318 85.468 > 62 63 Rb 0.83626871491318 0.43467048122526 0.35934753360576 85.468 > 63 64 Rb 0.83626871491318 0.56532951877474 0.64065246639424 85.468 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7913154 0.0000000 0.0000000 0.0000000 6.7913154 0.0000000 0.0000000 0.0000000 6.7913154 -------------------------- Born effective charges -------------------------- 1 Ge -1.0826398 -0.4585162 -0.4710628 -0.4710628 -1.0826398 -0.4585162 -0.4585162 -0.4710628 -1.0826398 2 Ge -1.0826398 0.4710628 -0.4585162 0.4585162 -1.0826398 0.4710628 -0.4710628 0.4585162 -1.0826398 3 Ge -1.0826398 -0.4710628 0.4585162 -0.4585162 -1.0826398 0.4710628 0.4710628 0.4585162 -1.0826398 4 Ge -1.0826398 0.4710628 0.4585162 0.4585162 -1.0826398 -0.4710628 0.4710628 -0.4585162 -1.0826398 5 Ge -1.0826398 -0.4585162 0.4710628 -0.4710628 -1.0826398 0.4585162 0.4585162 0.4710628 -1.0826398 6 Ge -1.0826398 0.4585162 0.4710628 0.4710628 -1.0826398 -0.4585162 0.4585162 -0.4710628 -1.0826398 7 Ge -1.0826398 0.4585162 -0.4710628 0.4710628 -1.0826398 0.4585162 -0.4585162 0.4710628 -1.0826398 8 Ge -1.0826398 -0.4710628 -0.4585162 -0.4585162 -1.0826398 -0.4710628 -0.4710628 -0.4585162 -1.0826398 9 Ge -1.0415666 -0.4245359 0.4833014 -0.5017838 -1.1062535 0.6662818 0.5926814 0.5254715 -1.2818315 10 Ge -1.0415666 -0.4833014 -0.4245359 -0.5926814 -1.2818315 -0.5254715 -0.5017838 -0.6662818 -1.1062535 11 Ge -1.0415666 0.4833014 0.4245359 0.5926814 -1.2818315 -0.5254715 0.5017838 -0.6662818 -1.1062535 12 Ge -1.2818315 0.5254715 -0.5926814 0.6662818 -1.1062535 0.5017838 -0.4833014 0.4245359 -1.0415666 13 Ge -1.2818315 -0.5254715 -0.5926814 -0.6662818 -1.1062535 -0.5017838 -0.4833014 -0.4245359 -1.0415666 14 Ge -1.1062535 0.5017838 -0.6662818 0.4245359 -1.0415666 0.4833014 -0.5254715 0.5926814 -1.2818315 15 Ge -1.1062535 0.5017838 0.6662818 0.4245359 -1.0415666 -0.4833014 0.5254715 -0.5926814 -1.2818315 16 Ge -1.2818315 0.5926814 0.5254715 0.4833014 -1.0415666 -0.4245359 0.6662818 -0.5017838 -1.1062535 17 Ge -1.1062535 0.6662818 -0.5017838 0.5254715 -1.2818315 0.5926814 -0.4245359 0.4833014 -1.0415666 18 Ge -1.1062535 0.6662818 0.5017838 0.5254715 -1.2818315 -0.5926814 0.4245359 -0.4833014 -1.0415666 19 Ge -1.2818315 -0.5926814 -0.5254715 -0.4833014 -1.0415666 -0.4245359 -0.6662818 -0.5017838 -1.1062535 20 Ge -1.1062535 -0.6662818 -0.5017838 -0.5254715 -1.2818315 -0.5926814 -0.4245359 -0.4833014 -1.0415666 21 Ge -1.2818315 0.5926814 -0.5254715 0.4833014 -1.0415666 0.4245359 -0.6662818 0.5017838 -1.1062535 22 Ge -1.2818315 -0.5926814 0.5254715 -0.4833014 -1.0415666 0.4245359 0.6662818 0.5017838 -1.1062535 23 Ge -1.1062535 -0.6662818 0.5017838 -0.5254715 -1.2818315 0.5926814 0.4245359 0.4833014 -1.0415666 24 Ge -1.0415666 0.4245359 -0.4833014 0.5017838 -1.1062535 0.6662818 -0.5926814 0.5254715 -1.2818315 25 Ge -1.0415666 0.4245359 0.4833014 0.5017838 -1.1062535 -0.6662818 0.5926814 -0.5254715 -1.2818315 26 Ge -1.0415666 -0.4245359 -0.4833014 -0.5017838 -1.1062535 -0.6662818 -0.5926814 -0.5254715 -1.2818315 27 Ge -1.1062535 -0.5017838 -0.6662818 -0.4245359 -1.0415666 -0.4833014 -0.5254715 -0.5926814 -1.2818315 28 Ge -1.1062535 -0.5017838 0.6662818 -0.4245359 -1.0415666 0.4833014 0.5254715 0.5926814 -1.2818315 29 Ge -1.2818315 -0.5254715 0.5926814 -0.6662818 -1.1062535 0.5017838 0.4833014 0.4245359 -1.0415666 30 Ge -1.2818315 0.5254715 0.5926814 0.6662818 -1.1062535 -0.5017838 0.4833014 -0.4245359 -1.0415666 31 Ge -1.0415666 -0.4833014 0.4245359 -0.5926814 -1.2818315 0.5254715 0.5017838 0.6662818 -1.1062535 32 Ge -1.0415666 0.4833014 -0.4245359 0.5926814 -1.2818315 0.5254715 -0.5017838 0.6662818 -1.1062535 33 Rb 1.1732134 0.0319718 0.2190358 0.2190358 1.1732134 0.0319718 0.0319718 0.2190358 1.1732134 34 Rb 1.1732134 -0.2190358 0.0319718 -0.0319718 1.1732134 -0.2190358 0.2190358 -0.0319718 1.1732134 35 Rb 1.1732134 0.2190358 -0.0319718 0.0319718 1.1732134 -0.2190358 -0.2190358 -0.0319718 1.1732134 36 Rb 1.1732134 -0.2190358 -0.0319718 -0.0319718 1.1732134 0.2190358 -0.2190358 0.0319718 1.1732134 37 Rb 1.1732134 0.0319718 -0.2190358 0.2190358 1.1732134 -0.0319718 -0.0319718 -0.2190358 1.1732134 38 Rb 1.1732134 -0.0319718 -0.2190358 -0.2190358 1.1732134 0.0319718 -0.0319718 0.2190358 1.1732134 39 Rb 1.1732134 -0.0319718 0.2190358 -0.2190358 1.1732134 -0.0319718 0.0319718 -0.2190358 1.1732134 40 Rb 1.1732134 0.2190358 0.0319718 0.0319718 1.1732134 0.2190358 0.2190358 0.0319718 1.1732134 41 Rb 1.1892087 -0.2588231 0.0592589 -0.1573976 1.1033776 -0.0526544 0.2154587 -0.2012684 1.0464918 42 Rb 1.1892087 -0.0592589 -0.2588231 -0.2154587 1.0464918 0.2012684 -0.1573976 0.0526544 1.1033776 43 Rb 1.1892087 0.0592589 0.2588231 0.2154587 1.0464918 0.2012684 0.1573976 0.0526544 1.1033776 44 Rb 1.0464918 -0.2012684 -0.2154587 -0.0526544 1.1033776 0.1573976 -0.0592589 0.2588231 1.1892087 45 Rb 1.0464918 0.2012684 -0.2154587 0.0526544 1.1033776 -0.1573976 -0.0592589 -0.2588231 1.1892087 46 Rb 1.1033776 0.1573976 0.0526544 0.2588231 1.1892087 0.0592589 0.2012684 0.2154587 1.0464918 47 Rb 1.1033776 0.1573976 -0.0526544 0.2588231 1.1892087 -0.0592589 -0.2012684 -0.2154587 1.0464918 48 Rb 1.0464918 0.2154587 -0.2012684 0.0592589 1.1892087 -0.2588231 -0.0526544 -0.1573976 1.1033776 49 Rb 1.1033776 -0.0526544 -0.1573976 -0.2012684 1.0464918 0.2154587 -0.2588231 0.0592589 1.1892087 50 Rb 1.1033776 -0.0526544 0.1573976 -0.2012684 1.0464918 -0.2154587 0.2588231 -0.0592589 1.1892087 51 Rb 1.0464918 -0.2154587 0.2012684 -0.0592589 1.1892087 -0.2588231 0.0526544 -0.1573976 1.1033776 52 Rb 1.1033776 0.0526544 -0.1573976 0.2012684 1.0464918 -0.2154587 -0.2588231 -0.0592589 1.1892087 53 Rb 1.0464918 0.2154587 0.2012684 0.0592589 1.1892087 0.2588231 0.0526544 0.1573976 1.1033776 54 Rb 1.0464918 -0.2154587 -0.2012684 -0.0592589 1.1892087 0.2588231 -0.0526544 0.1573976 1.1033776 55 Rb 1.1033776 0.0526544 0.1573976 0.2012684 1.0464918 0.2154587 0.2588231 0.0592589 1.1892087 56 Rb 1.1892087 0.2588231 -0.0592589 0.1573976 1.1033776 -0.0526544 -0.2154587 -0.2012684 1.0464918 57 Rb 1.1892087 0.2588231 0.0592589 0.1573976 1.1033776 0.0526544 0.2154587 0.2012684 1.0464918 58 Rb 1.1892087 -0.2588231 -0.0592589 -0.1573976 1.1033776 0.0526544 -0.2154587 0.2012684 1.0464918 59 Rb 1.1033776 -0.1573976 0.0526544 -0.2588231 1.1892087 -0.0592589 0.2012684 -0.2154587 1.0464918 60 Rb 1.1033776 -0.1573976 -0.0526544 -0.2588231 1.1892087 0.0592589 -0.2012684 0.2154587 1.0464918 61 Rb 1.0464918 0.2012684 0.2154587 0.0526544 1.1033776 0.1573976 0.0592589 0.2588231 1.1892087 62 Rb 1.0464918 -0.2012684 0.2154587 -0.0526544 1.1033776 -0.1573976 0.0592589 -0.2588231 1.1892087 63 Rb 1.1892087 -0.0592589 0.2588231 -0.2154587 1.0464918 -0.2012684 0.1573976 -0.0526544 1.1033776 64 Rb 1.1892087 0.0592589 -0.2588231 0.2154587 1.0464918 -0.2012684 -0.1573976 -0.0526544 1.1033776 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.32, Number of G-points: 305, Lambda: 0.09 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: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.709 ( -0.000 0.000 0.000) 0.000 0.709 ( 0.000 -0.000 0.000) 0.000 0.709 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.048 ( -0.000 -0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.048 ( -0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.194 ( -0.000 -0.000 0.000) 0.000 1.262 ( -0.000 -0.000 0.000) 0.000 1.262 ( -0.000 -0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.338 ( -0.000 -0.000 0.000) 0.000 1.384 ( 0.000 -0.000 0.000) 0.000 1.384 ( -0.000 0.000 0.000) 0.000 1.384 ( 0.000 -0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.401 ( -0.000 0.000 0.000) 0.000 1.420 ( 0.000 -0.000 0.000) 0.000 1.420 ( 0.000 -0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 -0.000 0.000) 0.000 1.450 ( -0.000 -0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 -0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 -0.000 0.000) 0.000 1.526 ( -0.000 -0.000 0.000) 0.000 1.526 ( 0.000 -0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 -0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.571 ( -0.000 -0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.644 ( -0.000 -0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.644 ( -0.000 -0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.714 ( -0.000 -0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 -0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.772 ( -0.000 -0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.837 ( -0.000 -0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 -0.000 0.000) 0.000 1.905 ( -0.000 0.000 0.000) 0.000 1.905 ( -0.000 0.000 0.000) 0.000 1.905 ( 0.000 -0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.990 ( -0.000 -0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.035 ( -0.000 -0.000 0.000) 0.000 2.069 ( 0.000 -0.000 0.000) 0.000 2.069 ( 0.000 -0.000 0.000) 0.000 2.069 ( 0.000 -0.000 0.000) 0.000 2.082 ( -0.000 -0.000 0.000) 0.000 2.166 ( 0.000 -0.000 0.000) 0.000 2.225 ( 0.000 -0.000 0.000) 0.000 2.225 ( -0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.230 ( -0.000 -0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 -0.000 0.000) 0.000 2.293 ( 0.000 -0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 -0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.293 ( -0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.402 ( -0.000 -0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.461 ( -0.000 -0.000 0.000) 0.000 2.609 ( -0.000 -0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 -0.000 0.000) 0.000 2.620 ( -0.000 -0.000 0.000) 0.000 2.620 ( 0.000 -0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.717 ( -0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.822 ( -0.000 0.000 0.000) 0.000 2.925 ( -0.000 -0.000 0.000) 0.000 2.925 ( -0.000 -0.000 0.000) 0.000 2.925 ( -0.000 -0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.927 ( -0.000 -0.000 0.000) 0.000 2.927 ( 0.000 -0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 2.979 ( -0.000 0.000 0.000) 0.000 2.979 ( -0.000 -0.000 0.000) 0.000 3.006 ( -0.000 -0.000 0.000) 0.000 3.006 ( -0.000 -0.000 0.000) 0.000 3.016 ( 0.000 -0.000 0.000) 0.000 3.016 ( 0.000 -0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.030 ( -0.000 -0.000 0.000) 0.000 3.030 ( -0.000 0.000 0.000) 0.000 3.030 ( 0.000 -0.000 0.000) 0.000 3.075 ( 0.000 -0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.559 ( 0.000 0.000 0.000) 0.000 4.559 ( 0.000 0.000 0.000) 0.000 4.567 ( 0.000 -0.000 0.000) 0.000 4.655 ( -0.000 -0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 4.674 ( -0.000 -0.000 0.000) 0.000 4.674 ( 0.000 -0.000 0.000) 0.000 4.683 ( 0.000 -0.000 0.000) 0.000 4.683 ( -0.000 0.000 0.000) 0.000 4.683 ( 0.000 -0.000 0.000) 0.000 4.702 ( 0.000 -0.000 0.000) 0.000 4.702 ( 0.000 0.000 0.000) 0.000 4.725 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.544 ( -0.000 -0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.601 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 5.946 ( 0.000 -0.000 0.000) 0.000 5.946 ( 0.000 -0.000 0.000) 0.000 5.946 ( 0.000 -0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 5.951 ( -0.000 -0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 5.990 ( 0.000 0.000 0.000) 0.000 5.990 ( 0.000 0.000 0.000) 0.000 5.990 ( 0.000 0.000 0.000) 0.000 6.010 ( 0.000 0.000 0.000) 0.000 6.010 ( 0.000 -0.000 0.000) 0.000 6.010 ( 0.000 -0.000 0.000) 0.000 6.016 ( -0.000 -0.000 0.000) 0.000 6.016 ( 0.000 -0.000 0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 6.026 ( -0.000 -0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 8.221 ( -0.000 -0.000 0.000) 0.000 8.232 ( 0.000 0.000 0.000) 0.000 8.232 ( 0.000 0.000 0.000) 0.000 8.232 ( 0.000 0.000 0.000) 0.000 8.233 ( 0.000 0.000 0.000) 0.000 8.233 ( 0.000 -0.000 0.000) 0.000 8.250 ( 0.000 0.000 0.000) 0.000 8.252 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( 12.723 0.000 0.000) 12.723 0.251 ( 12.723 0.000 0.000) 12.723 0.531 ( 26.945 0.000 0.000) 26.945 0.636 ( -6.035 0.000 0.000) 6.035 0.636 ( -6.035 0.000 0.000) 6.035 0.796 ( 8.145 0.000 0.000) 8.145 0.826 ( 5.347 0.000 0.000) 5.347 0.826 ( 5.347 0.000 0.000) 5.347 0.846 ( 8.829 0.000 0.000) 8.829 1.014 ( -0.310 0.000 0.000) 0.310 1.014 ( -0.310 0.000 0.000) 0.310 1.058 ( 0.147 0.000 0.000) 0.147 1.061 ( 0.754 0.000 0.000) 0.754 1.108 ( 1.204 0.000 0.000) 1.204 1.108 ( 1.204 0.000 0.000) 1.204 1.159 ( -0.606 0.000 0.000) 0.606 1.159 ( -0.606 0.000 0.000) 0.606 1.166 ( -2.678 0.000 0.000) 2.678 1.225 ( -3.174 0.000 0.000) 3.174 1.252 ( -1.308 0.000 0.000) 1.308 1.252 ( -1.308 0.000 0.000) 1.308 1.304 ( -3.123 0.000 0.000) 3.123 1.320 ( -3.862 0.000 0.000) 3.862 1.320 ( -3.862 0.000 0.000) 3.862 1.324 ( -5.457 0.000 0.000) 5.457 1.348 ( -2.631 0.000 0.000) 2.631 1.371 ( -3.069 0.000 0.000) 3.069 1.386 ( -3.584 0.000 0.000) 3.584 1.386 ( -3.584 0.000 0.000) 3.584 1.397 ( -9.020 0.000 0.000) 9.020 1.407 ( 1.221 0.000 0.000) 1.221 1.416 ( -0.370 0.000 0.000) 0.370 1.432 ( 0.282 0.000 0.000) 0.282 1.434 ( -1.257 0.000 0.000) 1.257 1.434 ( -1.257 0.000 0.000) 1.257 1.466 ( -1.643 0.000 0.000) 1.643 1.468 ( 0.020 0.000 0.000) 0.020 1.468 ( 0.020 0.000 0.000) 0.020 1.492 ( 0.089 0.000 0.000) 0.089 1.498 ( -2.530 0.000 0.000) 2.530 1.501 ( 0.817 0.000 0.000) 0.817 1.501 ( 0.817 0.000 0.000) 0.817 1.515 ( 1.122 0.000 0.000) 1.122 1.524 ( 0.974 0.000 0.000) 0.974 1.524 ( 0.974 0.000 0.000) 0.974 1.553 ( -0.226 0.000 0.000) 0.226 1.553 ( -0.226 0.000 0.000) 0.226 1.554 ( -0.624 0.000 0.000) 0.624 1.565 ( -0.238 0.000 0.000) 0.238 1.595 ( 0.122 0.000 0.000) 0.122 1.596 ( 1.592 0.000 0.000) 1.592 1.596 ( 1.592 0.000 0.000) 1.592 1.619 ( -2.100 0.000 0.000) 2.100 1.624 ( 3.706 0.000 0.000) 3.706 1.630 ( 0.973 0.000 0.000) 0.973 1.630 ( 0.973 0.000 0.000) 0.973 1.673 ( 3.665 0.000 0.000) 3.665 1.676 ( 0.099 0.000 0.000) 0.099 1.676 ( 0.099 0.000 0.000) 0.099 1.705 ( -0.613 0.000 0.000) 0.613 1.717 ( -0.391 0.000 0.000) 0.391 1.723 ( 0.920 0.000 0.000) 0.920 1.755 ( 1.138 0.000 0.000) 1.138 1.763 ( 0.112 0.000 0.000) 0.112 1.763 ( 0.112 0.000 0.000) 0.112 1.781 ( 1.000 0.000 0.000) 1.000 1.781 ( 1.000 0.000 0.000) 1.000 1.836 ( 3.697 0.000 0.000) 3.697 1.842 ( -0.386 0.000 0.000) 0.386 1.862 ( 0.366 0.000 0.000) 0.366 1.862 ( 0.366 0.000 0.000) 0.366 1.882 ( -1.153 0.000 0.000) 1.153 1.888 ( -1.168 0.000 0.000) 1.168 1.894 ( 0.884 0.000 0.000) 0.884 1.894 ( 0.884 0.000 0.000) 0.884 1.911 ( 0.342 0.000 0.000) 0.342 1.911 ( 0.342 0.000 0.000) 0.342 1.915 ( -2.398 0.000 0.000) 2.398 1.927 ( 1.700 0.000 0.000) 1.700 1.992 ( -0.502 0.000 0.000) 0.502 1.992 ( -0.502 0.000 0.000) 0.502 2.002 ( 0.073 0.000 0.000) 0.073 2.009 ( 1.316 0.000 0.000) 1.316 2.023 ( -1.268 0.000 0.000) 1.268 2.035 ( 3.379 0.000 0.000) 3.379 2.035 ( 3.379 0.000 0.000) 3.379 2.040 ( -0.942 0.000 0.000) 0.942 2.069 ( -0.006 0.000 0.000) 0.006 2.069 ( 1.039 0.000 0.000) 1.039 2.069 ( 1.039 0.000 0.000) 1.039 2.123 ( -2.510 0.000 0.000) 2.510 2.192 ( -3.026 0.000 0.000) 3.026 2.192 ( -3.026 0.000 0.000) 3.026 2.194 ( 2.147 0.000 0.000) 2.147 2.210 ( -3.036 0.000 0.000) 3.036 2.230 ( -0.489 0.000 0.000) 0.489 2.230 ( -0.489 0.000 0.000) 0.489 2.231 ( 1.158 0.000 0.000) 1.158 2.238 ( 0.491 0.000 0.000) 0.491 2.267 ( -0.421 0.000 0.000) 0.421 2.278 ( -1.103 0.000 0.000) 1.103 2.278 ( -1.103 0.000 0.000) 1.103 2.280 ( 0.598 0.000 0.000) 0.598 2.290 ( 1.018 0.000 0.000) 1.018 2.313 ( 1.769 0.000 0.000) 1.769 2.313 ( 1.769 0.000 0.000) 1.769 2.321 ( 1.386 0.000 0.000) 1.386 2.362 ( 1.861 0.000 0.000) 1.861 2.366 ( 1.190 0.000 0.000) 1.190 2.388 ( -1.359 0.000 0.000) 1.359 2.388 ( -1.359 0.000 0.000) 1.359 2.394 ( -0.478 0.000 0.000) 0.478 2.440 ( -0.304 0.000 0.000) 0.304 2.454 ( -0.757 0.000 0.000) 0.757 2.596 ( -0.751 0.000 0.000) 0.751 2.608 ( -0.222 0.000 0.000) 0.222 2.608 ( -0.222 0.000 0.000) 0.222 2.629 ( -2.124 0.000 0.000) 2.124 2.630 ( 1.080 0.000 0.000) 1.080 2.630 ( 1.080 0.000 0.000) 1.080 2.711 ( 1.308 0.000 0.000) 1.308 2.724 ( 0.832 0.000 0.000) 0.832 2.735 ( 1.091 0.000 0.000) 1.091 2.795 ( -2.671 0.000 0.000) 2.671 2.797 ( -1.926 0.000 0.000) 1.926 2.797 ( -1.926 0.000 0.000) 1.926 2.910 ( -0.761 0.000 0.000) 0.761 2.910 ( -0.761 0.000 0.000) 0.761 2.924 ( 1.032 0.000 0.000) 1.032 2.952 ( 1.707 0.000 0.000) 1.707 2.952 ( 1.707 0.000 0.000) 1.707 2.953 ( 0.650 0.000 0.000) 0.650 2.987 ( 0.623 0.000 0.000) 0.623 2.987 ( 0.623 0.000 0.000) 0.623 3.003 ( -0.425 0.000 0.000) 0.425 3.008 ( -0.565 0.000 0.000) 0.565 3.014 ( -0.257 0.000 0.000) 0.257 3.014 ( -0.257 0.000 0.000) 0.257 3.017 ( 0.415 0.000 0.000) 0.415 3.020 ( -0.836 0.000 0.000) 0.836 3.020 ( -0.836 0.000 0.000) 0.836 3.043 ( -0.030 0.000 0.000) 0.030 3.098 ( 3.434 0.000 0.000) 3.434 3.252 ( -2.840 0.000 0.000) 2.840 4.466 ( -0.023 0.000 0.000) 0.023 4.466 ( -0.023 0.000 0.000) 0.023 4.481 ( 1.432 0.000 0.000) 1.432 4.547 ( -1.261 0.000 0.000) 1.261 4.560 ( 0.107 0.000 0.000) 0.107 4.564 ( -0.125 0.000 0.000) 0.125 4.657 ( 0.207 0.000 0.000) 0.207 4.658 ( 0.291 0.000 0.000) 0.291 4.670 ( -0.302 0.000 0.000) 0.302 4.672 ( -0.201 0.000 0.000) 0.201 4.682 ( -0.014 0.000 0.000) 0.014 4.682 ( -0.014 0.000 0.000) 0.014 4.687 ( 0.351 0.000 0.000) 0.351 4.700 ( -0.228 0.000 0.000) 0.228 4.703 ( 0.192 0.000 0.000) 0.192 4.720 ( -0.459 0.000 0.000) 0.459 5.545 ( 0.078 0.000 0.000) 0.078 5.545 ( 0.078 0.000 0.000) 0.078 5.573 ( 0.703 0.000 0.000) 0.703 5.599 ( -0.231 0.000 0.000) 0.231 5.624 ( -0.373 0.000 0.000) 0.373 5.626 ( -0.283 0.000 0.000) 0.283 5.946 ( 0.049 0.000 0.000) 0.049 5.946 ( 0.049 0.000 0.000) 0.049 5.948 ( 0.206 0.000 0.000) 0.206 5.950 ( -0.062 0.000 0.000) 0.062 5.950 ( -0.062 0.000 0.000) 0.062 5.957 ( -0.183 0.000 0.000) 0.183 5.991 ( 0.113 0.000 0.000) 0.113 5.991 ( 0.113 0.000 0.000) 0.113 5.994 ( 0.370 0.000 0.000) 0.370 6.008 ( -0.235 0.000 0.000) 0.235 6.010 ( 0.007 0.000 0.000) 0.007 6.010 ( 0.007 0.000 0.000) 0.007 6.014 ( -0.148 0.000 0.000) 0.148 6.014 ( -0.148 0.000 0.000) 0.148 6.026 ( 0.039 0.000 0.000) 0.039 6.026 ( 0.039 0.000 0.000) 0.039 6.028 ( 0.268 0.000 0.000) 0.268 6.041 ( -0.252 0.000 0.000) 0.252 8.223 ( 0.194 0.000 0.000) 0.194 8.231 ( -0.105 0.000 0.000) 0.105 8.232 ( 0.005 0.000 0.000) 0.005 8.232 ( 0.005 0.000 0.000) 0.005 8.233 ( -0.000 0.000 0.000) 0.000 8.233 ( 0.002 0.000 0.000) 0.002 8.250 ( 0.027 0.000 0.000) 0.027 8.252 ( -0.047 0.000 0.000) 0.047 ======================= Grid point 2 (3/10) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.000 0.000 0.000) 0.000 0.466 ( 0.000 0.000 0.000) 0.000 0.486 ( 0.000 0.000 0.000) 0.000 0.486 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 0.968 ( -8.082 0.000 0.000) 8.082 0.968 ( 8.082 0.000 0.000) 8.082 0.998 ( -16.386 0.000 0.000) 16.386 0.998 ( 16.386 0.000 0.000) 16.386 1.000 ( 0.000 0.000 0.000) 0.000 1.000 ( 0.000 0.000 0.000) 0.000 1.032 ( -12.340 0.000 0.000) 12.340 1.032 ( 12.340 0.000 0.000) 12.340 1.112 ( -0.000 0.000 0.000) 0.000 1.112 ( -0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.170 ( -3.214 0.000 0.000) 3.214 1.170 ( 3.214 0.000 0.000) 3.214 1.254 ( -0.000 0.000 0.000) 0.000 1.254 ( -0.000 0.000 0.000) 0.000 1.271 ( -0.894 0.000 0.000) 0.894 1.271 ( 0.894 0.000 0.000) 0.894 1.292 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.338 ( -0.207 0.000 0.000) 0.207 1.338 ( 0.207 0.000 0.000) 0.207 1.427 ( -0.789 0.000 0.000) 0.789 1.427 ( 0.789 0.000 0.000) 0.789 1.427 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.446 ( -0.694 0.000 0.000) 0.694 1.446 ( 0.694 0.000 0.000) 0.694 1.461 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.477 ( -1.107 0.000 0.000) 1.107 1.477 ( 1.107 0.000 0.000) 1.107 1.504 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.537 ( -1.249 0.000 0.000) 1.249 1.537 ( 1.249 0.000 0.000) 1.249 1.545 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.576 ( -1.268 0.000 0.000) 1.268 1.576 ( 1.268 0.000 0.000) 1.268 1.626 ( -2.035 0.000 0.000) 2.035 1.626 ( 2.035 0.000 0.000) 2.035 1.673 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.707 ( -0.457 0.000 0.000) 0.457 1.707 ( 0.457 0.000 0.000) 0.457 1.733 ( -0.000 0.000 0.000) 0.000 1.733 ( -0.000 0.000 0.000) 0.000 1.745 ( -0.621 0.000 0.000) 0.621 1.745 ( 0.621 0.000 0.000) 0.621 1.794 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.802 ( -3.472 0.000 0.000) 3.472 1.802 ( 3.472 0.000 0.000) 3.472 1.861 ( -0.728 0.000 0.000) 0.728 1.861 ( 0.728 0.000 0.000) 0.728 1.862 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.884 ( -0.637 0.000 0.000) 0.637 1.884 ( 0.637 0.000 0.000) 0.637 1.885 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 1.984 ( -3.121 0.000 0.000) 3.121 1.984 ( 3.121 0.000 0.000) 3.121 2.000 ( -1.257 0.000 0.000) 1.257 2.000 ( 1.257 0.000 0.000) 1.257 2.051 ( -2.184 0.000 0.000) 2.184 2.051 ( 2.184 0.000 0.000) 2.184 2.087 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.136 ( -0.000 0.000 0.000) 0.000 2.136 ( -0.000 0.000 0.000) 0.000 2.137 ( -3.778 0.000 0.000) 3.778 2.137 ( 3.778 0.000 0.000) 3.778 2.215 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.225 ( -1.283 0.000 0.000) 1.283 2.225 ( 1.283 0.000 0.000) 1.283 2.260 ( -1.029 0.000 0.000) 1.029 2.260 ( 1.029 0.000 0.000) 1.029 2.265 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.297 ( -0.480 0.000 0.000) 0.480 2.297 ( 0.480 0.000 0.000) 0.480 2.353 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.353 ( -1.812 0.000 0.000) 1.812 2.353 ( 1.812 0.000 0.000) 1.812 2.354 ( -0.000 0.000 0.000) 0.000 2.354 ( -0.000 0.000 0.000) 0.000 2.393 ( -0.833 0.000 0.000) 0.833 2.393 ( 0.833 0.000 0.000) 0.833 2.437 ( -0.562 0.000 0.000) 0.562 2.437 ( 0.562 0.000 0.000) 0.562 2.597 ( -0.971 0.000 0.000) 0.971 2.597 ( 0.971 0.000 0.000) 0.971 2.605 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.737 ( -1.065 0.000 0.000) 1.065 2.737 ( 1.065 0.000 0.000) 1.065 2.747 ( -1.739 0.000 0.000) 1.739 2.747 ( 1.739 0.000 0.000) 1.739 2.774 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.955 ( -1.205 0.000 0.000) 1.205 2.955 ( 1.205 0.000 0.000) 1.205 2.982 ( -0.000 0.000 0.000) 0.000 2.982 ( -0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 2.995 ( -0.294 0.000 0.000) 0.294 2.995 ( 0.294 0.000 0.000) 0.294 3.006 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.031 ( -0.878 0.000 0.000) 0.878 3.031 ( 0.878 0.000 0.000) 0.878 3.180 ( -4.415 0.000 0.000) 4.415 3.180 ( 4.415 0.000 0.000) 4.415 4.466 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.515 ( -1.944 0.000 0.000) 1.944 4.515 ( 1.944 0.000 0.000) 1.944 4.562 ( -0.125 0.000 0.000) 0.125 4.562 ( 0.125 0.000 0.000) 0.125 4.662 ( -0.155 0.000 0.000) 0.155 4.662 ( 0.155 0.000 0.000) 0.155 4.667 ( -0.207 0.000 0.000) 0.207 4.667 ( 0.207 0.000 0.000) 0.207 4.682 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 4.694 ( -0.330 0.000 0.000) 0.330 4.694 ( 0.330 0.000 0.000) 0.330 4.710 ( -0.483 0.000 0.000) 0.483 4.710 ( 0.483 0.000 0.000) 0.483 5.546 ( 0.000 0.000 0.000) 0.000 5.546 ( 0.000 0.000 0.000) 0.000 5.589 ( -0.830 0.000 0.000) 0.830 5.589 ( 0.830 0.000 0.000) 0.830 5.621 ( -0.109 0.000 0.000) 0.109 5.621 ( 0.109 0.000 0.000) 0.109 5.947 ( 0.000 0.000 0.000) 0.000 5.947 ( 0.000 0.000 0.000) 0.000 5.949 ( 0.000 0.000 0.000) 0.000 5.949 ( 0.000 0.000 0.000) 0.000 5.952 ( -0.269 0.000 0.000) 0.269 5.952 ( 0.269 0.000 0.000) 0.269 5.993 ( 0.000 0.000 0.000) 0.000 5.993 ( 0.000 0.000 0.000) 0.000 6.002 ( -0.428 0.000 0.000) 0.428 6.002 ( 0.428 0.000 0.000) 0.428 6.010 ( 0.000 0.000 0.000) 0.000 6.010 ( 0.000 0.000 0.000) 0.000 6.012 ( 0.000 0.000 0.000) 0.000 6.012 ( 0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.035 ( -0.370 0.000 0.000) 0.370 6.035 ( 0.370 0.000 0.000) 0.370 8.228 ( -0.222 0.000 0.000) 0.222 8.228 ( 0.222 0.000 0.000) 0.222 8.232 ( 0.000 0.000 0.000) 0.000 8.232 ( 0.000 0.000 0.000) 0.000 8.233 ( -0.005 0.000 0.000) 0.005 8.233 ( 0.005 0.000 0.000) 0.005 8.251 ( -0.056 0.000 0.000) 0.056 8.251 ( 0.056 0.000 0.000) 0.056 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 9.380 9.380 0.000) 13.266 0.474 ( 11.669 11.669 0.000) 16.503 0.656 ( 15.037 15.037 0.000) 21.265 0.680 ( 0.923 0.923 0.000) 1.305 0.680 ( 0.509 0.509 0.000) 0.720 0.781 ( 2.397 2.397 0.000) 3.390 0.823 ( 2.008 2.008 0.000) 2.839 0.884 ( 4.841 4.841 0.000) 6.846 0.912 ( 5.405 5.405 0.000) 7.644 1.006 ( 0.233 0.233 0.000) 0.329 1.023 ( 0.939 0.939 0.000) 1.328 1.051 ( -3.475 -3.475 0.000) 4.914 1.077 ( 0.660 0.660 0.000) 0.934 1.105 ( 0.443 0.443 0.000) 0.627 1.134 ( 1.287 1.287 0.000) 1.820 1.136 ( -1.454 -1.454 0.000) 2.056 1.152 ( -0.976 -0.976 0.000) 1.380 1.170 ( 2.392 2.392 0.000) 3.382 1.201 ( -2.639 -2.639 0.000) 3.732 1.210 ( -2.050 -2.050 0.000) 2.900 1.256 ( -0.567 -0.567 0.000) 0.802 1.284 ( -2.174 -2.174 0.000) 3.074 1.285 ( -2.482 -2.482 0.000) 3.510 1.301 ( -1.353 -1.353 0.000) 1.914 1.303 ( -2.841 -2.841 0.000) 4.018 1.337 ( -2.794 -2.794 0.000) 3.951 1.339 ( -2.301 -2.301 0.000) 3.254 1.353 ( -1.584 -1.584 0.000) 2.240 1.354 ( -2.936 -2.936 0.000) 4.152 1.379 ( -1.517 -1.517 0.000) 2.146 1.400 ( -1.647 -1.647 0.000) 2.329 1.408 ( -1.898 -1.898 0.000) 2.684 1.413 ( -2.558 -2.558 0.000) 3.618 1.418 ( -1.167 -1.167 0.000) 1.650 1.436 ( 0.574 0.574 0.000) 0.811 1.447 ( -1.560 -1.560 0.000) 2.206 1.455 ( -1.064 -1.064 0.000) 1.504 1.467 ( -0.838 -0.838 0.000) 1.186 1.486 ( 0.193 0.193 0.000) 0.273 1.487 ( -1.362 -1.362 0.000) 1.925 1.501 ( 0.077 0.077 0.000) 0.109 1.510 ( -0.215 -0.215 0.000) 0.304 1.526 ( 0.995 0.995 0.000) 1.407 1.531 ( -0.112 -0.112 0.000) 0.158 1.536 ( -1.516 -1.516 0.000) 2.143 1.536 ( -0.264 -0.264 0.000) 0.374 1.555 ( -0.453 -0.453 0.000) 0.641 1.559 ( -1.417 -1.417 0.000) 2.004 1.568 ( 1.957 1.957 0.000) 2.767 1.591 ( -0.720 -0.720 0.000) 1.019 1.603 ( 1.993 1.993 0.000) 2.818 1.604 ( 0.989 0.989 0.000) 1.398 1.617 ( 0.689 0.689 0.000) 0.975 1.638 ( 1.200 1.200 0.000) 1.697 1.641 ( 1.001 1.001 0.000) 1.416 1.646 ( 1.682 1.682 0.000) 2.379 1.654 ( 1.630 1.630 0.000) 2.306 1.656 ( -0.216 -0.216 0.000) 0.306 1.678 ( -1.022 -1.022 0.000) 1.445 1.698 ( -0.287 -0.287 0.000) 0.405 1.716 ( 1.124 1.124 0.000) 1.590 1.729 ( 0.556 0.556 0.000) 0.787 1.746 ( -0.819 -0.819 0.000) 1.158 1.755 ( 0.938 0.938 0.000) 1.326 1.775 ( 0.813 0.813 0.000) 1.149 1.813 ( 1.120 1.120 0.000) 1.584 1.831 ( 0.235 0.235 0.000) 0.332 1.836 ( -1.831 -1.831 0.000) 2.590 1.838 ( 1.569 1.569 0.000) 2.219 1.850 ( -0.884 -0.884 0.000) 1.250 1.857 ( -0.033 -0.033 0.000) 0.046 1.866 ( -1.095 -1.095 0.000) 1.548 1.876 ( -0.487 -0.487 0.000) 0.689 1.887 ( -0.153 -0.153 0.000) 0.217 1.894 ( 0.175 0.175 0.000) 0.247 1.916 ( 2.911 2.911 0.000) 4.116 1.922 ( 0.515 0.515 0.000) 0.728 1.932 ( 0.128 0.128 0.000) 0.181 1.942 ( 0.709 0.709 0.000) 1.003 1.984 ( -1.171 -1.171 0.000) 1.656 2.000 ( -0.245 -0.245 0.000) 0.346 2.004 ( -0.470 -0.470 0.000) 0.665 2.020 ( 0.540 0.540 0.000) 0.764 2.025 ( 1.657 1.657 0.000) 2.343 2.034 ( -0.399 -0.399 0.000) 0.564 2.036 ( 1.125 1.125 0.000) 1.591 2.048 ( 1.355 1.355 0.000) 1.916 2.054 ( -0.477 -0.477 0.000) 0.674 2.098 ( 1.322 1.322 0.000) 1.869 2.099 ( -0.577 -0.577 0.000) 0.816 2.120 ( 2.408 2.408 0.000) 3.406 2.160 ( -2.282 -2.282 0.000) 3.227 2.174 ( -1.358 -1.358 0.000) 1.921 2.195 ( 0.055 0.055 0.000) 0.078 2.212 ( -0.599 -0.599 0.000) 0.847 2.227 ( -0.070 -0.070 0.000) 0.099 2.235 ( 0.320 0.320 0.000) 0.453 2.239 ( -0.231 -0.231 0.000) 0.326 2.251 ( -1.090 -1.090 0.000) 1.541 2.264 ( -0.605 -0.605 0.000) 0.856 2.266 ( 0.069 0.069 0.000) 0.097 2.278 ( -0.213 -0.213 0.000) 0.301 2.281 ( 0.361 0.361 0.000) 0.510 2.284 ( 0.316 0.316 0.000) 0.446 2.310 ( 1.311 1.311 0.000) 1.854 2.313 ( 0.793 0.793 0.000) 1.122 2.358 ( 1.792 1.792 0.000) 2.535 2.359 ( -0.739 -0.739 0.000) 1.045 2.368 ( 0.193 0.193 0.000) 0.273 2.377 ( -1.086 -1.086 0.000) 1.536 2.380 ( 0.072 0.072 0.000) 0.102 2.396 ( -0.091 -0.091 0.000) 0.128 2.437 ( -0.263 -0.263 0.000) 0.372 2.446 ( -0.712 -0.712 0.000) 1.007 2.576 ( -1.376 -1.376 0.000) 1.945 2.605 ( -1.954 -1.954 0.000) 2.763 2.608 ( -0.303 -0.303 0.000) 0.429 2.620 ( -0.080 -0.080 0.000) 0.113 2.622 ( 0.708 0.708 0.000) 1.001 2.635 ( 0.420 0.420 0.000) 0.594 2.719 ( 0.450 0.450 0.000) 0.636 2.723 ( -0.300 -0.300 0.000) 0.425 2.757 ( 1.695 1.695 0.000) 2.397 2.774 ( -1.693 -1.693 0.000) 2.395 2.796 ( -0.132 -0.132 0.000) 0.187 2.812 ( 0.929 0.929 0.000) 1.313 2.907 ( -0.283 -0.283 0.000) 0.401 2.911 ( 0.217 0.217 0.000) 0.307 2.930 ( 0.388 0.388 0.000) 0.548 2.945 ( 0.319 0.319 0.000) 0.451 2.959 ( 0.702 0.702 0.000) 0.992 2.963 ( 0.351 0.351 0.000) 0.496 2.984 ( -0.053 -0.053 0.000) 0.074 2.990 ( 0.393 0.393 0.000) 0.556 2.999 ( -0.922 -0.922 0.000) 1.304 3.005 ( -0.826 -0.826 0.000) 1.169 3.010 ( -0.061 -0.061 0.000) 0.087 3.016 ( 0.400 0.400 0.000) 0.565 3.017 ( 0.236 0.236 0.000) 0.334 3.021 ( 0.314 0.314 0.000) 0.444 3.033 ( 0.028 0.028 0.000) 0.039 3.056 ( 0.499 0.499 0.000) 0.706 3.088 ( 0.520 0.520 0.000) 0.736 3.212 ( -3.206 -3.206 0.000) 4.534 4.466 ( -0.024 -0.024 0.000) 0.034 4.480 ( 0.703 0.703 0.000) 0.995 4.481 ( 0.728 0.728 0.000) 1.030 4.546 ( -0.634 -0.634 0.000) 0.896 4.550 ( -0.630 -0.630 0.000) 0.891 4.562 ( -0.029 -0.029 0.000) 0.041 4.659 ( 0.190 0.190 0.000) 0.268 4.660 ( 0.221 0.221 0.000) 0.313 4.669 ( -0.143 -0.143 0.000) 0.203 4.670 ( -0.128 -0.128 0.000) 0.180 4.682 ( -0.013 -0.013 0.000) 0.018 4.684 ( 0.017 0.017 0.000) 0.024 4.688 ( 0.209 0.209 0.000) 0.295 4.699 ( -0.105 -0.105 0.000) 0.149 4.702 ( -0.017 -0.017 0.000) 0.024 4.715 ( -0.419 -0.419 0.000) 0.593 5.546 ( 0.107 0.107 0.000) 0.152 5.554 ( 0.492 0.492 0.000) 0.695 5.572 ( 0.325 0.325 0.000) 0.459 5.598 ( -0.215 -0.215 0.000) 0.305 5.619 ( -0.462 -0.462 0.000) 0.653 5.621 ( -0.295 -0.295 0.000) 0.417 5.947 ( 0.045 0.045 0.000) 0.063 5.948 ( 0.055 0.055 0.000) 0.077 5.948 ( 0.069 0.069 0.000) 0.098 5.950 ( 0.013 0.013 0.000) 0.019 5.951 ( -0.003 -0.003 0.000) 0.004 5.955 ( -0.112 -0.112 0.000) 0.158 5.993 ( 0.158 0.158 0.000) 0.224 5.994 ( 0.164 0.164 0.000) 0.231 5.996 ( 0.241 0.241 0.000) 0.341 6.005 ( -0.127 -0.127 0.000) 0.180 6.008 ( -0.108 -0.108 0.000) 0.152 6.012 ( -0.186 -0.186 0.000) 0.263 6.012 ( -0.001 -0.001 0.000) 0.002 6.014 ( -0.051 -0.051 0.000) 0.072 6.024 ( -0.161 -0.161 0.000) 0.228 6.029 ( 0.169 0.169 0.000) 0.239 6.029 ( 0.162 0.162 0.000) 0.230 6.042 ( -0.040 -0.040 0.000) 0.057 8.225 ( 0.163 0.163 0.000) 0.230 8.231 ( -0.035 -0.035 0.000) 0.049 8.231 ( -0.011 -0.011 0.000) 0.016 8.232 ( 0.006 0.006 0.000) 0.008 8.233 ( -0.021 -0.021 0.000) 0.030 8.233 ( 0.003 0.003 0.000) 0.004 8.250 ( 0.016 0.016 0.000) 0.022 8.251 ( -0.037 -0.037 0.000) 0.053 ======================= Grid point 7 (5/10) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -0.000 6.805 0.000) 6.805 0.564 ( 0.000 7.253 0.000) 7.253 0.632 ( 0.000 13.771 0.000) 13.771 0.633 ( -0.000 12.178 0.000) 12.178 0.841 ( 0.000 -5.865 0.000) 5.865 0.900 ( 0.000 -6.467 0.000) 6.467 0.942 ( 0.000 3.361 0.000) 3.361 0.962 ( 0.000 -1.117 0.000) 1.117 0.976 ( -0.000 -1.562 0.000) 1.562 1.016 ( 0.000 2.135 0.000) 2.135 1.029 ( -0.000 -0.835 0.000) 0.835 1.037 ( 0.000 2.743 0.000) 2.743 1.045 ( 0.000 3.034 0.000) 3.034 1.068 ( -0.000 2.452 0.000) 2.452 1.101 ( 0.000 -0.507 0.000) 0.507 1.131 ( 0.000 0.304 0.000) 0.304 1.139 ( -0.000 -0.020 0.000) 0.020 1.171 ( 0.000 1.221 0.000) 1.221 1.173 ( 0.000 2.430 0.000) 2.430 1.212 ( 0.000 1.652 0.000) 1.652 1.227 ( 0.000 1.647 0.000) 1.647 1.250 ( -0.000 -1.988 0.000) 1.988 1.253 ( 0.000 -1.466 0.000) 1.466 1.267 ( -0.000 0.451 0.000) 0.451 1.289 ( 0.000 -2.123 0.000) 2.123 1.301 ( -0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.118 0.000) 0.118 1.304 ( 0.000 -2.751 0.000) 2.751 1.334 ( 0.000 -1.326 0.000) 1.326 1.350 ( 0.000 1.030 0.000) 1.030 1.356 ( 0.000 -2.202 0.000) 2.202 1.374 ( 0.000 -1.823 0.000) 1.823 1.397 ( 0.000 -1.508 0.000) 1.508 1.413 ( 0.000 -1.852 0.000) 1.852 1.424 ( -0.000 -3.277 0.000) 3.277 1.430 ( -0.000 -2.992 0.000) 2.992 1.455 ( -0.000 -2.832 0.000) 2.832 1.459 ( 0.000 -0.702 0.000) 0.702 1.479 ( 0.000 0.393 0.000) 0.393 1.493 ( 0.000 -2.742 0.000) 2.742 1.499 ( -0.000 -2.642 0.000) 2.642 1.499 ( 0.000 0.614 0.000) 0.614 1.512 ( 0.000 -0.774 0.000) 0.774 1.520 ( 0.000 0.552 0.000) 0.552 1.541 ( 0.000 1.056 0.000) 1.056 1.543 ( 0.000 0.018 0.000) 0.018 1.560 ( 0.000 -0.626 0.000) 0.626 1.562 ( -0.000 0.900 0.000) 0.900 1.572 ( 0.000 2.830 0.000) 2.830 1.587 ( 0.000 1.125 0.000) 1.125 1.616 ( 0.000 3.152 0.000) 3.152 1.619 ( -0.000 2.149 0.000) 2.149 1.635 ( 0.000 -3.191 0.000) 3.191 1.642 ( 0.000 0.795 0.000) 0.795 1.656 ( 0.000 -0.929 0.000) 0.929 1.664 ( 0.000 -0.608 0.000) 0.608 1.666 ( 0.000 0.188 0.000) 0.188 1.680 ( 0.000 -2.079 0.000) 2.079 1.693 ( 0.000 -0.542 0.000) 0.542 1.712 ( 0.000 -1.397 0.000) 1.397 1.713 ( 0.000 0.419 0.000) 0.419 1.726 ( 0.000 1.048 0.000) 1.048 1.752 ( 0.000 1.172 0.000) 1.172 1.781 ( 0.000 0.952 0.000) 0.952 1.791 ( 0.000 -0.834 0.000) 0.834 1.791 ( -0.000 -1.554 0.000) 1.554 1.808 ( -0.000 0.029 0.000) 0.029 1.826 ( 0.000 -1.544 0.000) 1.544 1.833 ( 0.000 -1.178 0.000) 1.178 1.843 ( -0.000 2.365 0.000) 2.365 1.853 ( 0.000 0.334 0.000) 0.334 1.866 ( 0.000 -1.442 0.000) 1.442 1.873 ( 0.000 -0.975 0.000) 0.975 1.894 ( -0.000 0.629 0.000) 0.629 1.902 ( 0.000 1.854 0.000) 1.854 1.912 ( 0.000 -1.771 0.000) 1.771 1.937 ( 0.000 2.619 0.000) 2.619 1.951 ( 0.000 -0.256 0.000) 0.256 1.963 ( 0.000 0.421 0.000) 0.421 1.980 ( 0.000 0.716 0.000) 0.716 1.983 ( 0.000 -0.890 0.000) 0.890 1.995 ( 0.000 1.704 0.000) 1.704 2.013 ( 0.000 0.981 0.000) 0.981 2.024 ( 0.000 1.144 0.000) 1.144 2.043 ( 0.000 -0.215 0.000) 0.215 2.060 ( 0.000 -0.796 0.000) 0.796 2.064 ( 0.000 -1.698 0.000) 1.698 2.084 ( 0.000 0.105 0.000) 0.105 2.085 ( -0.000 0.358 0.000) 0.358 2.119 ( 0.000 1.495 0.000) 1.495 2.123 ( 0.000 1.396 0.000) 1.396 2.138 ( -0.000 0.916 0.000) 0.916 2.175 ( 0.000 2.306 0.000) 2.306 2.196 ( -0.000 0.920 0.000) 0.920 2.203 ( 0.000 -1.067 0.000) 1.067 2.219 ( 0.000 0.536 0.000) 0.536 2.221 ( -0.000 -0.461 0.000) 0.461 2.230 ( -0.000 0.887 0.000) 0.887 2.245 ( 0.000 -0.955 0.000) 0.955 2.249 ( 0.000 -0.234 0.000) 0.234 2.256 ( -0.000 -0.328 0.000) 0.328 2.278 ( 0.000 0.222 0.000) 0.222 2.282 ( 0.000 -1.174 0.000) 1.174 2.314 ( 0.000 0.929 0.000) 0.929 2.330 ( 0.000 -1.962 0.000) 1.962 2.337 ( 0.000 -0.398 0.000) 0.398 2.340 ( 0.000 -1.196 0.000) 1.196 2.353 ( -0.000 -0.133 0.000) 0.133 2.369 ( 0.000 -0.562 0.000) 0.562 2.376 ( -0.000 1.513 0.000) 1.513 2.389 ( -0.000 0.755 0.000) 0.755 2.397 ( 0.000 0.405 0.000) 0.405 2.432 ( 0.000 -0.270 0.000) 0.270 2.435 ( 0.000 -0.261 0.000) 0.261 2.567 ( -0.000 -2.221 0.000) 2.221 2.572 ( 0.000 -2.354 0.000) 2.354 2.604 ( 0.000 -0.431 0.000) 0.431 2.623 ( 0.000 -1.053 0.000) 1.053 2.625 ( -0.000 1.610 0.000) 1.610 2.647 ( 0.000 0.085 0.000) 0.085 2.719 ( 0.000 -1.016 0.000) 1.016 2.737 ( -0.000 -0.164 0.000) 0.164 2.739 ( 0.000 0.090 0.000) 0.090 2.775 ( 0.000 2.228 0.000) 2.228 2.793 ( 0.000 0.973 0.000) 0.973 2.823 ( 0.000 3.492 0.000) 3.492 2.902 ( 0.000 0.032 0.000) 0.032 2.918 ( 0.000 0.761 0.000) 0.761 2.946 ( -0.000 -0.429 0.000) 0.429 2.946 ( 0.000 -0.897 0.000) 0.897 2.963 ( 0.000 -1.165 0.000) 1.165 2.971 ( 0.000 -1.099 0.000) 1.099 2.980 ( -0.000 -0.390 0.000) 0.390 2.981 ( 0.000 -0.368 0.000) 0.368 2.993 ( 0.000 0.414 0.000) 0.414 3.005 ( -0.000 0.350 0.000) 0.350 3.005 ( 0.000 0.599 0.000) 0.599 3.019 ( 0.000 0.303 0.000) 0.303 3.023 ( 0.000 0.996 0.000) 0.996 3.027 ( 0.000 1.615 0.000) 1.615 3.031 ( 0.000 0.155 0.000) 0.155 3.041 ( 0.000 0.560 0.000) 0.560 3.138 ( 0.000 -3.517 0.000) 3.517 3.150 ( -0.000 -2.862 0.000) 2.862 4.465 ( 0.000 -0.025 0.000) 0.025 4.480 ( 0.000 1.455 0.000) 1.455 4.515 ( 0.000 0.004 0.000) 0.004 4.515 ( -0.000 0.014 0.000) 0.014 4.549 ( 0.000 -1.343 0.000) 1.343 4.562 ( 0.000 0.019 0.000) 0.019 4.663 ( -0.105 0.087 0.000) 0.136 4.663 ( 0.105 0.087 0.000) 0.136 4.668 ( -0.000 0.048 0.000) 0.048 4.668 ( 0.000 0.055 0.000) 0.055 4.682 ( 0.000 -0.013 0.000) 0.013 4.684 ( 0.000 0.060 0.000) 0.060 4.694 ( -0.000 0.053 0.000) 0.053 4.695 ( 0.000 0.078 0.000) 0.078 4.706 ( -0.000 -0.345 0.000) 0.345 4.707 ( 0.000 -0.311 0.000) 0.311 5.548 ( 0.000 0.136 0.000) 0.136 5.558 ( 0.000 1.024 0.000) 1.024 5.586 ( 0.000 -0.191 0.000) 0.191 5.587 ( -0.000 -0.131 0.000) 0.131 5.614 ( 0.000 -0.676 0.000) 0.676 5.618 ( 0.000 -0.231 0.000) 0.231 5.947 ( 0.000 0.035 0.000) 0.035 5.947 ( 0.000 0.057 0.000) 0.057 5.949 ( 0.000 -0.022 0.000) 0.022 5.951 ( 0.000 0.076 0.000) 0.076 5.951 ( 0.000 -0.121 0.000) 0.121 5.954 ( -0.000 0.122 0.000) 0.122 5.995 ( 0.000 0.220 0.000) 0.220 5.996 ( 0.000 0.247 0.000) 0.247 5.999 ( 0.000 -0.156 0.000) 0.156 6.004 ( 0.000 0.267 0.000) 0.267 6.007 ( 0.000 -0.244 0.000) 0.244 6.009 ( 0.000 -0.252 0.000) 0.252 6.012 ( 0.000 -0.065 0.000) 0.065 6.012 ( 0.000 0.114 0.000) 0.114 6.022 ( 0.000 -0.391 0.000) 0.391 6.030 ( 0.000 0.284 0.000) 0.284 6.034 ( 0.000 -0.039 0.000) 0.039 6.040 ( 0.000 0.271 0.000) 0.271 8.228 ( -0.000 0.072 0.000) 0.072 8.229 ( 0.000 0.109 0.000) 0.109 8.232 ( 0.000 -0.023 0.000) 0.023 8.232 ( 0.000 0.006 0.000) 0.006 8.233 ( 0.000 -0.061 0.000) 0.061 8.233 ( 0.000 0.005 0.000) 0.005 8.251 ( -0.041 -0.012 0.000) 0.043 8.251 ( 0.041 -0.012 0.000) 0.043 ======================= Grid point 14 (6/10) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -0.000 -0.000 0.000) 0.000 0.713 ( 0.000 0.000 0.000) 0.000 0.713 ( 0.000 0.000 0.000) 0.000 0.728 ( 0.000 0.000 0.000) 0.000 0.856 ( -0.000 -0.000 0.000) 0.000 0.879 ( -0.000 -0.000 0.000) 0.000 0.889 ( 0.000 0.000 0.000) 0.000 0.889 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 1.056 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.091 ( 0.000 0.000 0.000) 0.000 1.107 ( -0.000 -0.000 0.000) 0.000 1.107 ( 0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.207 ( 0.000 0.000 0.000) 0.000 1.222 ( -0.000 -0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.341 ( -0.000 -0.000 0.000) 0.000 1.356 ( -0.000 -0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.442 ( -0.000 -0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.507 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.663 ( -0.000 -0.000 0.000) 0.000 1.663 ( -0.000 -0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.755 ( -0.000 -0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.833 ( -0.000 -0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.855 ( -0.000 -0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 1.925 ( -0.000 -0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.967 ( -0.000 -0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 1.979 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.141 ( -0.000 -0.000 0.000) 0.000 2.153 ( -0.000 -0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.196 ( -0.000 -0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.216 ( -0.000 -0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.268 ( -0.000 -0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.285 ( -0.000 -0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.403 ( -0.000 -0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 2.956 ( 0.000 0.000 0.000) 0.000 2.956 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.072 ( -0.000 -0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.513 ( -0.000 -0.000 0.000) 0.000 4.515 ( -0.000 -0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.517 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 4.683 ( 0.000 0.000 0.000) 0.000 4.697 ( -0.000 -0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 5.615 ( 0.000 0.000 0.000) 0.000 5.948 ( 0.000 0.000 0.000) 0.000 5.949 ( 0.000 0.000 0.000) 0.000 5.949 ( -0.000 -0.000 0.000) 0.000 5.949 ( -0.000 -0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 5.998 ( 0.000 0.000 0.000) 0.000 5.998 ( 0.000 0.000 0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 6.004 ( 0.000 0.000 0.000) 0.000 6.004 ( 0.000 0.000 0.000) 0.000 6.011 ( 0.000 0.000 0.000) 0.000 6.013 ( -0.000 -0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.034 ( 0.000 0.000 0.000) 0.000 6.034 ( 0.000 0.000 0.000) 0.000 6.042 ( 0.000 0.000 0.000) 0.000 8.229 ( 0.000 0.000 0.000) 0.000 8.231 ( -0.000 -0.000 0.000) 0.000 8.231 ( 0.000 0.000 0.000) 0.000 8.231 ( 0.000 0.000 0.000) 0.000 8.232 ( 0.000 0.000 0.000) 0.000 8.233 ( 0.000 0.000 0.000) 0.000 8.251 ( 0.000 0.000 0.000) 0.000 8.251 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 8.630 8.630 8.630) 14.947 0.532 ( 8.630 8.630 8.630) 14.947 0.728 ( 2.529 2.529 2.529) 4.381 0.728 ( 2.529 2.529 2.529) 4.381 0.757 ( 10.693 10.693 10.693) 18.521 0.839 ( 4.115 4.115 4.115) 7.128 0.844 ( 2.614 2.614 2.614) 4.527 0.904 ( 1.892 1.892 1.892) 3.276 0.904 ( 1.892 1.892 1.892) 3.276 1.020 ( 0.386 0.386 0.386) 0.668 1.020 ( 0.386 0.386 0.386) 0.668 1.069 ( -0.470 -0.470 -0.470) 0.814 1.072 ( -0.753 -0.753 -0.753) 1.304 1.087 ( -1.668 -1.668 -1.668) 2.888 1.087 ( -1.668 -1.668 -1.668) 2.888 1.150 ( 1.316 1.316 1.316) 2.279 1.158 ( -1.310 -1.310 -1.310) 2.269 1.158 ( -1.310 -1.310 -1.310) 2.269 1.213 ( -1.876 -1.876 -1.876) 3.249 1.213 ( 0.526 0.526 0.526) 0.911 1.213 ( 0.526 0.526 0.526) 0.911 1.249 ( -2.039 -2.039 -2.039) 3.532 1.249 ( -2.039 -2.039 -2.039) 3.532 1.279 ( -1.222 -1.222 -1.222) 2.117 1.296 ( -2.028 -2.028 -2.028) 3.512 1.307 ( -1.560 -1.560 -1.560) 2.703 1.307 ( -1.560 -1.560 -1.560) 2.703 1.361 ( -1.468 -1.468 -1.468) 2.543 1.361 ( -1.468 -1.468 -1.468) 2.543 1.385 ( -0.531 -0.531 -0.531) 0.920 1.385 ( -0.531 -0.531 -0.531) 0.920 1.401 ( -0.162 -0.162 -0.162) 0.281 1.423 ( -0.889 -0.889 -0.889) 1.540 1.423 ( -0.889 -0.889 -0.889) 1.540 1.438 ( -1.095 -1.095 -1.095) 1.896 1.446 ( -0.568 -0.568 -0.568) 0.983 1.446 ( -0.568 -0.568 -0.568) 0.983 1.466 ( 0.443 0.443 0.443) 0.768 1.472 ( 0.052 0.052 0.052) 0.091 1.472 ( 0.052 0.052 0.052) 0.091 1.506 ( 0.976 0.976 0.976) 1.691 1.520 ( -1.091 -1.091 -1.091) 1.890 1.520 ( -1.091 -1.091 -1.091) 1.890 1.527 ( -0.727 -0.727 -0.727) 1.259 1.547 ( -0.099 -0.099 -0.099) 0.171 1.547 ( -0.099 -0.099 -0.099) 0.171 1.564 ( -0.148 -0.148 -0.148) 0.256 1.564 ( -0.148 -0.148 -0.148) 0.256 1.581 ( -0.619 -0.619 -0.619) 1.072 1.585 ( 1.056 1.056 1.056) 1.828 1.600 ( 0.579 0.579 0.579) 1.003 1.600 ( 0.579 0.579 0.579) 1.003 1.605 ( -0.110 -0.110 -0.110) 0.190 1.625 ( 0.228 0.228 0.228) 0.395 1.625 ( 0.228 0.228 0.228) 0.395 1.654 ( 0.840 0.840 0.840) 1.456 1.661 ( 0.813 0.813 0.813) 1.409 1.661 ( 0.813 0.813 0.813) 1.409 1.692 ( -0.253 -0.253 -0.253) 0.437 1.698 ( -0.576 -0.576 -0.576) 0.997 1.698 ( -0.576 -0.576 -0.576) 0.997 1.706 ( 0.062 0.062 0.062) 0.107 1.734 ( -0.136 -0.136 -0.136) 0.235 1.734 ( -0.136 -0.136 -0.136) 0.235 1.787 ( 1.063 1.063 1.063) 1.842 1.824 ( -1.324 -1.324 -1.324) 2.294 1.830 ( -1.335 -1.335 -1.335) 2.313 1.830 ( -1.335 -1.335 -1.335) 2.313 1.847 ( -0.756 -0.756 -0.756) 1.309 1.847 ( -0.756 -0.756 -0.756) 1.309 1.855 ( 0.956 0.956 0.956) 1.656 1.862 ( 0.320 0.320 0.320) 0.554 1.862 ( 0.320 0.320 0.320) 0.554 1.897 ( -0.055 -0.055 -0.055) 0.095 1.907 ( 1.040 1.040 1.040) 1.801 1.917 ( 0.951 0.951 0.951) 1.647 1.917 ( 0.951 0.951 0.951) 1.647 1.955 ( 0.833 0.833 0.833) 1.443 1.955 ( 0.833 0.833 0.833) 1.443 1.982 ( -2.275 -2.275 -2.275) 3.940 2.007 ( -0.149 -0.149 -0.149) 0.257 2.007 ( -0.149 -0.149 -0.149) 0.257 2.018 ( 0.748 0.748 0.748) 1.295 2.032 ( 0.809 0.809 0.809) 1.401 2.032 ( 0.809 0.809 0.809) 1.401 2.040 ( -0.955 -0.955 -0.955) 1.655 2.046 ( 0.400 0.400 0.400) 0.693 2.046 ( 0.400 0.400 0.400) 0.693 2.109 ( 1.099 1.099 1.099) 1.904 2.115 ( 0.956 0.956 0.956) 1.655 2.115 ( 0.956 0.956 0.956) 1.655 2.156 ( -0.423 -0.423 -0.423) 0.733 2.156 ( -0.423 -0.423 -0.423) 0.733 2.188 ( -0.655 -0.655 -0.655) 1.135 2.225 ( -0.760 -0.760 -0.760) 1.316 2.226 ( 0.266 0.266 0.266) 0.460 2.226 ( 0.266 0.266 0.266) 0.460 2.246 ( -0.876 -0.876 -0.876) 1.517 2.263 ( -0.003 -0.003 -0.003) 0.006 2.263 ( -0.003 -0.003 -0.003) 0.006 2.270 ( -0.289 -0.289 -0.289) 0.501 2.277 ( 0.244 0.244 0.244) 0.422 2.280 ( 0.020 0.020 0.020) 0.034 2.280 ( 0.020 0.020 0.020) 0.034 2.311 ( 0.576 0.576 0.576) 0.998 2.311 ( 0.576 0.576 0.576) 0.998 2.361 ( -0.804 -0.804 -0.804) 1.393 2.363 ( -0.396 -0.396 -0.396) 0.687 2.363 ( -0.396 -0.396 -0.396) 0.687 2.373 ( 1.108 1.108 1.108) 1.919 2.384 ( -0.296 -0.296 -0.296) 0.512 2.384 ( -0.296 -0.296 -0.296) 0.512 2.441 ( 0.238 0.238 0.238) 0.413 2.444 ( -0.272 -0.272 -0.272) 0.471 2.583 ( -0.440 -0.440 -0.440) 0.761 2.583 ( -0.440 -0.440 -0.440) 0.761 2.609 ( -0.825 -0.825 -0.825) 1.429 2.614 ( -0.243 -0.243 -0.243) 0.421 2.614 ( -0.243 -0.243 -0.243) 0.421 2.630 ( 0.018 0.018 0.018) 0.031 2.747 ( 0.638 0.638 0.638) 1.104 2.747 ( 0.638 0.638 0.638) 1.104 2.748 ( 1.089 1.089 1.089) 1.886 2.780 ( -0.318 -0.318 -0.318) 0.551 2.793 ( -0.071 -0.071 -0.071) 0.123 2.793 ( -0.071 -0.071 -0.071) 0.123 2.914 ( 0.491 0.491 0.491) 0.851 2.914 ( 0.491 0.491 0.491) 0.851 2.937 ( -0.002 -0.002 -0.002) 0.003 2.952 ( 0.221 0.221 0.221) 0.382 2.956 ( 0.181 0.181 0.181) 0.314 2.956 ( 0.181 0.181 0.181) 0.314 2.987 ( -0.051 -0.051 -0.051) 0.089 2.987 ( -0.051 -0.051 -0.051) 0.089 2.997 ( -0.600 -0.600 -0.600) 1.040 3.007 ( -0.174 -0.174 -0.174) 0.301 3.007 ( -0.174 -0.174 -0.174) 0.301 3.012 ( -0.128 -0.128 -0.128) 0.222 3.024 ( 0.478 0.478 0.478) 0.828 3.024 ( 0.478 0.478 0.478) 0.828 3.049 ( 0.162 0.162 0.162) 0.281 3.049 ( 0.162 0.162 0.162) 0.281 3.074 ( -0.375 -0.375 -0.375) 0.650 3.178 ( -2.966 -2.966 -2.966) 5.138 4.480 ( 0.469 0.469 0.469) 0.813 4.481 ( 0.481 0.481 0.481) 0.833 4.481 ( 0.481 0.481 0.481) 0.833 4.547 ( -0.402 -0.402 -0.402) 0.696 4.547 ( -0.402 -0.402 -0.402) 0.696 4.552 ( -0.502 -0.502 -0.502) 0.869 4.662 ( 0.187 0.187 0.187) 0.325 4.662 ( 0.187 0.187 0.187) 0.325 4.669 ( -0.080 -0.080 -0.080) 0.138 4.669 ( -0.080 -0.080 -0.080) 0.138 4.684 ( 0.047 0.047 0.047) 0.081 4.687 ( 0.071 0.071 0.071) 0.123 4.687 ( 0.071 0.071 0.071) 0.123 4.699 ( -0.106 -0.106 -0.106) 0.183 4.699 ( -0.106 -0.106 -0.106) 0.183 4.711 ( -0.385 -0.385 -0.385) 0.667 5.556 ( 0.392 0.392 0.392) 0.680 5.556 ( 0.392 0.392 0.392) 0.680 5.571 ( 0.184 0.184 0.184) 0.319 5.597 ( -0.151 -0.151 -0.151) 0.261 5.615 ( -0.445 -0.445 -0.445) 0.771 5.615 ( -0.445 -0.445 -0.445) 0.771 5.948 ( 0.039 0.039 0.039) 0.068 5.948 ( 0.039 0.039 0.039) 0.068 5.948 ( 0.059 0.059 0.059) 0.101 5.951 ( 0.020 0.020 0.020) 0.035 5.951 ( 0.020 0.020 0.020) 0.035 5.954 ( -0.110 -0.110 -0.110) 0.191 5.996 ( 0.166 0.166 0.166) 0.288 5.996 ( 0.166 0.166 0.166) 0.288 5.998 ( 0.281 0.281 0.281) 0.486 6.004 ( -0.145 -0.145 -0.145) 0.251 6.004 ( -0.145 -0.145 -0.145) 0.251 6.012 ( -0.073 -0.073 -0.073) 0.126 6.012 ( -0.073 -0.073 -0.073) 0.126 6.016 ( 0.162 0.162 0.162) 0.281 6.027 ( -0.012 -0.012 -0.012) 0.021 6.027 ( -0.012 -0.012 -0.012) 0.021 6.029 ( 0.091 0.091 0.091) 0.157 6.040 ( -0.154 -0.154 -0.154) 0.267 8.226 ( 0.138 0.138 0.138) 0.239 8.231 ( -0.006 -0.006 -0.006) 0.011 8.231 ( -0.006 -0.006 -0.006) 0.011 8.232 ( 0.010 0.010 0.010) 0.017 8.233 ( -0.013 -0.013 -0.013) 0.023 8.233 ( -0.013 -0.013 -0.013) 0.023 8.250 ( 0.010 0.010 0.010) 0.017 8.251 ( -0.029 -0.029 -0.029) 0.050 ======================= Grid point 32 (8/10) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -6.374 7.582 7.582) 12.474 0.655 ( 6.374 7.582 7.582) 12.474 0.707 ( -6.487 8.290 8.290) 13.399 0.707 ( 6.487 8.290 8.290) 13.399 0.885 ( -1.250 -0.271 -0.271) 1.307 0.885 ( 1.250 -0.271 -0.271) 1.307 0.948 ( -2.315 -0.106 -0.106) 2.320 0.948 ( 2.315 -0.106 -0.106) 2.320 1.012 ( -1.256 -0.065 -0.065) 1.259 1.012 ( 1.256 -0.065 -0.065) 1.259 1.039 ( -6.696 1.111 1.111) 6.878 1.039 ( 6.696 1.111 1.111) 6.878 1.042 ( -3.750 -0.626 -0.626) 3.853 1.042 ( 3.750 -0.626 -0.626) 3.853 1.104 ( -0.682 -2.050 -2.050) 2.978 1.104 ( 0.682 -2.050 -2.050) 2.978 1.135 ( -5.781 0.620 0.620) 5.847 1.135 ( 5.781 0.620 0.620) 5.847 1.194 ( -1.234 0.276 0.276) 1.294 1.194 ( 1.234 0.276 0.276) 1.294 1.228 ( -0.108 -2.022 -2.022) 2.862 1.228 ( 0.108 -2.022 -2.022) 2.862 1.259 ( -3.472 1.108 1.108) 3.809 1.259 ( 3.472 1.108 1.108) 3.809 1.275 ( -0.135 -1.155 -1.155) 1.640 1.275 ( 0.135 -1.155 -1.155) 1.640 1.329 ( -2.249 -0.578 -0.578) 2.393 1.329 ( 2.249 -0.578 -0.578) 2.393 1.336 ( -0.514 0.607 0.607) 1.001 1.336 ( 0.514 0.607 0.607) 1.001 1.377 ( -0.186 1.035 1.035) 1.476 1.377 ( 0.186 1.035 1.035) 1.476 1.393 ( -0.722 0.008 0.008) 0.722 1.393 ( 0.722 0.008 0.008) 0.722 1.435 ( -0.751 -0.035 -0.035) 0.753 1.435 ( 0.751 -0.035 -0.035) 0.753 1.457 ( -0.117 -1.055 -1.055) 1.497 1.457 ( 0.117 -1.055 -1.055) 1.497 1.483 ( -0.462 -0.071 -0.071) 0.473 1.483 ( 0.462 -0.071 -0.071) 0.473 1.500 ( -0.772 -1.478 -1.478) 2.228 1.500 ( 0.772 -1.478 -1.478) 2.228 1.523 ( -0.002 0.709 0.709) 1.003 1.523 ( 0.002 0.709 0.709) 1.003 1.547 ( -0.953 -0.263 -0.263) 1.024 1.547 ( 0.953 -0.263 -0.263) 1.024 1.557 ( -0.955 0.810 0.810) 1.492 1.557 ( 0.955 0.810 0.810) 1.492 1.578 ( -0.204 0.119 0.119) 0.264 1.578 ( 0.204 0.119 0.119) 0.264 1.607 ( -0.086 0.087 0.087) 0.150 1.607 ( 0.086 0.087 0.087) 0.150 1.636 ( -0.162 -0.247 -0.247) 0.385 1.636 ( 0.162 -0.247 -0.247) 0.385 1.650 ( -0.947 -0.860 -0.860) 1.542 1.650 ( 0.947 -0.860 -0.860) 1.542 1.670 ( -0.034 -0.620 -0.620) 0.878 1.670 ( 0.034 -0.620 -0.620) 0.878 1.684 ( -0.146 -0.585 -0.585) 0.840 1.684 ( 0.146 -0.585 -0.585) 0.840 1.720 ( -0.918 -1.200 -1.200) 1.930 1.720 ( 0.918 -1.200 -1.200) 1.930 1.751 ( -0.157 -0.865 -0.865) 1.233 1.751 ( 0.157 -0.865 -0.865) 1.233 1.787 ( -0.770 -0.590 -0.590) 1.136 1.787 ( 0.770 -0.590 -0.590) 1.136 1.810 ( -0.663 0.353 0.353) 0.829 1.810 ( 0.663 0.353 0.353) 0.829 1.826 ( -0.213 -1.275 -1.275) 1.816 1.826 ( 0.213 -1.275 -1.275) 1.816 1.855 ( -0.187 0.368 0.368) 0.553 1.855 ( 0.187 0.368 0.368) 0.553 1.904 ( -0.022 0.744 0.744) 1.053 1.904 ( 0.022 0.744 0.744) 1.053 1.913 ( -1.103 -0.021 -0.021) 1.103 1.913 ( 1.103 -0.021 -0.021) 1.103 1.939 ( -0.418 -0.389 -0.389) 0.692 1.939 ( 0.418 -0.389 -0.389) 0.692 1.972 ( -0.277 0.279 0.279) 0.482 1.972 ( 0.277 0.279 0.279) 0.482 2.005 ( -0.246 0.993 0.993) 1.426 2.005 ( 0.246 0.993 0.993) 1.426 2.023 ( -0.381 0.114 0.114) 0.414 2.023 ( 0.381 0.114 0.114) 0.414 2.038 ( -0.301 -0.507 -0.507) 0.778 2.038 ( 0.301 -0.507 -0.507) 0.778 2.058 ( -0.489 -0.608 -0.608) 0.989 2.058 ( 0.489 -0.608 -0.608) 0.989 2.127 ( -0.112 1.304 1.304) 1.847 2.127 ( 0.112 1.304 1.304) 1.847 2.135 ( -0.154 1.073 1.073) 1.525 2.135 ( 0.154 1.073 1.073) 1.525 2.194 ( -0.019 -0.406 -0.406) 0.574 2.194 ( 0.019 -0.406 -0.406) 0.574 2.203 ( -0.203 0.591 0.591) 0.861 2.203 ( 0.203 0.591 0.591) 0.861 2.230 ( -0.001 -0.338 -0.338) 0.478 2.230 ( 0.001 -0.338 -0.338) 0.478 2.245 ( -0.041 0.563 0.563) 0.797 2.245 ( 0.041 0.563 0.563) 0.797 2.271 ( -0.062 0.084 0.084) 0.134 2.271 ( 0.062 0.084 0.084) 0.134 2.297 ( -0.552 -0.371 -0.371) 0.762 2.297 ( 0.552 -0.371 -0.371) 0.762 2.323 ( -0.776 -1.354 -1.354) 2.066 2.323 ( 0.776 -1.354 -1.354) 2.066 2.345 ( -0.016 0.051 0.051) 0.074 2.345 ( 0.016 0.051 0.051) 0.074 2.371 ( -0.324 -0.343 -0.343) 0.583 2.371 ( 0.324 -0.343 -0.343) 0.583 2.388 ( -0.090 -0.269 -0.269) 0.391 2.388 ( 0.090 -0.269 -0.269) 0.391 2.441 ( -0.075 0.759 0.759) 1.076 2.441 ( 0.075 0.759 0.759) 1.076 2.575 ( -0.928 -0.007 -0.007) 0.928 2.575 ( 0.928 -0.007 -0.007) 0.928 2.602 ( -0.827 -0.245 -0.245) 0.897 2.602 ( 0.827 -0.245 -0.245) 0.897 2.628 ( -0.305 -0.564 -0.564) 0.855 2.628 ( 0.305 -0.564 -0.564) 0.855 2.746 ( -0.714 0.938 0.938) 1.506 2.746 ( 0.714 0.938 0.938) 1.506 2.765 ( -0.122 0.672 0.672) 0.959 2.765 ( 0.122 0.672 0.672) 0.959 2.803 ( -0.018 -0.084 -0.084) 0.120 2.803 ( 0.018 -0.084 -0.084) 0.120 2.920 ( -0.299 0.690 0.690) 1.021 2.920 ( 0.299 0.690 0.690) 1.021 2.945 ( -1.139 -0.073 -0.073) 1.144 2.945 ( 1.139 -0.073 -0.073) 1.144 2.969 ( -1.083 -0.019 -0.019) 1.083 2.969 ( 1.083 -0.019 -0.019) 1.083 2.976 ( -0.580 -0.257 -0.257) 0.684 2.976 ( 0.580 -0.257 -0.257) 0.684 2.993 ( -0.190 -0.128 -0.128) 0.263 2.993 ( 0.190 -0.128 -0.128) 0.263 3.013 ( -0.002 -0.346 -0.346) 0.489 3.013 ( 0.002 -0.346 -0.346) 0.489 3.031 ( -0.186 0.734 0.734) 1.054 3.031 ( 0.186 0.734 0.734) 1.054 3.040 ( -0.243 0.404 0.404) 0.621 3.040 ( 0.243 0.404 0.404) 0.621 3.116 ( -3.262 -2.472 -2.472) 4.781 3.116 ( 3.262 -2.472 -2.472) 4.781 4.480 ( -0.000 0.727 0.727) 1.029 4.480 ( 0.000 0.727 0.727) 1.029 4.515 ( -1.970 0.009 0.009) 1.970 4.515 ( 1.970 0.009 0.009) 1.970 4.549 ( -0.014 -0.668 -0.668) 0.945 4.549 ( 0.014 -0.668 -0.668) 0.945 4.665 ( -0.075 0.133 0.133) 0.202 4.665 ( 0.075 0.133 0.133) 0.202 4.668 ( -0.084 0.014 0.014) 0.087 4.668 ( 0.084 0.014 0.014) 0.087 4.684 ( -0.056 0.111 0.111) 0.167 4.684 ( 0.056 0.111 0.111) 0.167 4.693 ( -0.356 -0.050 -0.050) 0.363 4.693 ( 0.356 -0.050 -0.050) 0.363 4.703 ( -0.370 -0.306 -0.306) 0.570 4.703 ( 0.370 -0.306 -0.306) 0.570 5.559 ( -0.031 0.574 0.574) 0.812 5.559 ( 0.031 0.574 0.574) 0.812 5.586 ( -0.988 -0.085 -0.085) 0.995 5.586 ( 0.988 -0.085 -0.085) 0.995 5.610 ( -0.045 -0.538 -0.538) 0.762 5.610 ( 0.045 -0.538 -0.538) 0.762 5.948 ( -0.000 0.051 0.051) 0.073 5.948 ( 0.000 0.051 0.051) 0.073 5.950 ( -0.084 0.009 0.009) 0.085 5.950 ( 0.084 0.009 0.009) 0.085 5.952 ( -0.052 -0.020 -0.020) 0.059 5.952 ( 0.052 -0.020 -0.020) 0.059 5.998 ( -0.001 0.190 0.190) 0.269 5.998 ( 0.001 0.190 0.190) 0.269 6.001 ( -0.025 -0.008 -0.008) 0.028 6.001 ( 0.025 -0.008 -0.008) 0.028 6.007 ( -0.287 -0.023 -0.023) 0.289 6.007 ( 0.287 -0.023 -0.023) 0.289 6.014 ( -0.252 0.128 0.128) 0.310 6.014 ( 0.252 0.128 0.128) 0.310 6.026 ( -0.023 -0.009 -0.009) 0.027 6.026 ( 0.023 -0.009 -0.009) 0.027 6.035 ( -0.321 -0.130 -0.130) 0.370 6.035 ( 0.321 -0.130 -0.130) 0.370 8.229 ( -0.141 0.077 0.077) 0.178 8.229 ( 0.141 0.077 0.077) 0.178 8.232 ( -0.026 0.000 0.000) 0.026 8.232 ( 0.026 0.000 0.000) 0.026 8.233 ( -0.003 -0.021 -0.021) 0.029 8.233 ( 0.003 -0.021 -0.021) 0.029 8.251 ( -0.030 -0.008 -0.008) 0.033 8.251 ( 0.030 -0.008 -0.008) 0.033 ======================= Grid point 39 (9/10) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -0.000 -0.000 6.432) 6.432 0.782 ( 0.000 0.000 6.432) 6.432 0.785 ( 0.000 0.000 9.947) 9.947 0.805 ( 0.000 0.000 7.048) 7.048 0.891 ( -0.000 -0.000 3.374) 3.374 0.898 ( 0.000 0.000 1.853) 1.853 0.901 ( 0.000 0.000 1.109) 1.109 0.901 ( 0.000 0.000 1.109) 1.109 0.997 ( -0.000 -0.000 0.237) 0.237 0.997 ( 0.000 0.000 0.237) 0.237 1.021 ( 0.000 0.000 -3.897) 3.897 1.053 ( -0.000 -0.000 -2.372) 2.372 1.075 ( 0.000 0.000 -1.331) 1.331 1.083 ( 0.000 0.000 -6.830) 6.830 1.083 ( 0.000 0.000 -6.830) 6.830 1.102 ( 0.000 0.000 -5.633) 5.633 1.140 ( 0.000 0.000 2.574) 2.574 1.140 ( 0.000 0.000 2.574) 2.574 1.176 ( 0.000 0.000 1.388) 1.388 1.196 ( 0.000 0.000 -1.738) 1.738 1.221 ( 0.000 0.000 1.586) 1.586 1.221 ( 0.000 0.000 1.586) 1.586 1.235 ( 0.000 0.000 1.646) 1.646 1.244 ( 0.000 0.000 -3.906) 3.906 1.261 ( 0.000 0.000 -1.454) 1.454 1.296 ( 0.000 0.000 -2.279) 2.279 1.319 ( 0.000 0.000 0.523) 0.523 1.319 ( 0.000 0.000 0.523) 0.523 1.340 ( 0.000 0.000 -0.722) 0.722 1.344 ( 0.000 0.000 5.708) 5.708 1.381 ( 0.000 0.000 2.083) 2.083 1.399 ( 0.000 0.000 1.374) 1.374 1.399 ( 0.000 0.000 1.374) 1.374 1.416 ( 0.000 0.000 2.428) 2.428 1.428 ( -0.000 -0.000 -0.086) 0.086 1.428 ( 0.000 0.000 -0.086) 0.086 1.442 ( -0.000 -0.000 2.935) 2.935 1.452 ( 0.000 0.000 1.788) 1.788 1.461 ( 0.000 0.000 1.842) 1.842 1.461 ( 0.000 0.000 1.842) 1.842 1.477 ( 0.000 0.000 -0.577) 0.577 1.511 ( 0.000 0.000 -0.673) 0.673 1.516 ( 0.000 0.000 -1.597) 1.597 1.516 ( 0.000 0.000 -1.597) 1.597 1.532 ( 0.000 0.000 0.914) 0.914 1.548 ( 0.000 0.000 2.770) 2.770 1.548 ( 0.000 0.000 2.770) 2.770 1.562 ( 0.000 0.000 -0.392) 0.392 1.578 ( 0.000 0.000 0.467) 0.467 1.594 ( 0.000 0.000 -1.502) 1.502 1.608 ( 0.000 0.000 -0.953) 0.953 1.608 ( 0.000 0.000 -0.953) 0.953 1.639 ( 0.000 0.000 0.730) 0.730 1.641 ( 0.000 0.000 -0.878) 0.878 1.647 ( 0.000 0.000 0.737) 0.737 1.659 ( -0.000 -0.000 -1.889) 1.889 1.659 ( 0.000 0.000 -1.889) 1.889 1.665 ( 0.000 0.000 -0.943) 0.943 1.675 ( 0.000 0.000 -1.540) 1.540 1.697 ( 0.000 0.000 -2.949) 2.949 1.697 ( 0.000 0.000 -2.949) 2.949 1.713 ( 0.000 0.000 -3.294) 3.294 1.713 ( 0.000 0.000 -3.294) 3.294 1.739 ( 0.000 0.000 -5.523) 5.523 1.771 ( 0.000 0.000 1.825) 1.825 1.800 ( -0.000 -0.000 0.767) 0.767 1.800 ( 0.000 0.000 0.767) 0.767 1.811 ( 0.000 0.000 0.444) 0.444 1.818 ( 0.000 0.000 -0.674) 0.674 1.830 ( 0.000 0.000 -2.896) 2.896 1.855 ( 0.000 0.000 0.536) 0.536 1.879 ( 0.000 0.000 1.968) 1.968 1.879 ( 0.000 0.000 1.968) 1.968 1.890 ( 0.000 0.000 3.450) 3.450 1.920 ( 0.000 0.000 -1.195) 1.195 1.920 ( 0.000 0.000 -1.195) 1.195 1.934 ( 0.000 0.000 -2.207) 2.207 1.940 ( 0.000 0.000 -0.484) 0.484 1.976 ( 0.000 0.000 1.685) 1.685 1.976 ( 0.000 0.000 1.685) 1.685 1.989 ( 0.000 0.000 -1.477) 1.477 2.028 ( 0.000 0.000 1.349) 1.349 2.032 ( 0.000 0.000 -0.530) 0.530 2.032 ( 0.000 0.000 -0.530) 0.530 2.040 ( -0.000 -0.000 -0.381) 0.381 2.040 ( 0.000 0.000 -0.381) 0.381 2.044 ( 0.000 0.000 -4.060) 4.060 2.046 ( 0.000 0.000 -1.275) 1.275 2.127 ( 0.000 0.000 1.143) 1.143 2.143 ( 0.000 0.000 4.096) 4.096 2.167 ( 0.000 0.000 1.124) 1.124 2.171 ( 0.000 0.000 0.559) 0.559 2.171 ( 0.000 0.000 0.559) 0.559 2.203 ( 0.000 0.000 -0.087) 0.087 2.203 ( 0.000 0.000 -0.087) 0.087 2.205 ( -0.000 -0.000 -1.299) 1.299 2.225 ( 0.000 0.000 2.121) 2.121 2.235 ( 0.000 0.000 0.092) 0.092 2.235 ( 0.000 0.000 0.092) 0.092 2.252 ( -0.000 -0.000 0.324) 0.324 2.276 ( 0.000 0.000 0.336) 0.336 2.276 ( 0.000 0.000 0.336) 0.336 2.290 ( 0.000 0.000 -0.294) 0.294 2.290 ( 0.000 0.000 -0.294) 0.294 2.298 ( -0.000 -0.000 -1.980) 1.980 2.308 ( 0.000 0.000 -2.943) 2.943 2.327 ( 0.000 0.000 2.260) 2.260 2.353 ( 0.000 0.000 -0.008) 0.008 2.370 ( 0.000 0.000 -0.503) 0.503 2.375 ( -0.000 -0.000 -1.339) 1.339 2.375 ( 0.000 0.000 -1.339) 1.339 2.390 ( 0.000 0.000 -1.322) 1.322 2.452 ( 0.000 0.000 1.399) 1.399 2.452 ( 0.000 0.000 1.399) 1.399 2.560 ( 0.000 0.000 2.346) 2.346 2.570 ( 0.000 0.000 2.177) 2.177 2.601 ( 0.000 0.000 0.423) 0.423 2.614 ( 0.000 0.000 -0.204) 0.204 2.624 ( 0.000 0.000 -1.747) 1.747 2.624 ( 0.000 0.000 -1.747) 1.747 2.742 ( 0.000 0.000 2.485) 2.485 2.758 ( 0.000 0.000 1.560) 1.560 2.758 ( 0.000 0.000 1.560) 1.560 2.785 ( 0.000 0.000 -1.107) 1.107 2.791 ( 0.000 0.000 -0.789) 0.789 2.826 ( 0.000 0.000 -3.366) 3.366 2.927 ( 0.000 0.000 1.434) 1.434 2.932 ( 0.000 0.000 1.339) 1.339 2.932 ( 0.000 0.000 1.339) 1.339 2.949 ( 0.000 0.000 0.398) 0.398 2.966 ( 0.000 0.000 0.851) 0.851 2.966 ( 0.000 0.000 0.851) 0.851 2.977 ( 0.000 0.000 -1.046) 1.046 2.982 ( 0.000 0.000 -0.066) 0.066 2.982 ( 0.000 0.000 -0.066) 0.066 3.003 ( 0.000 0.000 -2.518) 2.518 3.005 ( 0.000 0.000 -0.836) 0.836 3.005 ( 0.000 0.000 -0.836) 0.836 3.037 ( 0.000 0.000 0.872) 0.872 3.041 ( 0.000 0.000 0.360) 0.360 3.045 ( 0.000 0.000 1.060) 1.060 3.072 ( 0.000 0.000 -0.672) 0.672 3.073 ( 0.000 0.000 -1.739) 1.739 3.073 ( 0.000 0.000 -1.739) 1.739 4.480 ( 0.000 0.000 1.481) 1.481 4.514 ( -0.000 -0.000 0.059) 0.059 4.515 ( -0.000 -0.000 0.013) 0.013 4.515 ( 0.000 0.000 0.013) 0.013 4.517 ( 0.000 0.000 -0.063) 0.063 4.549 ( 0.000 0.000 -1.357) 1.357 4.666 ( 0.000 0.000 0.184) 0.184 4.666 ( 0.000 0.000 0.184) 0.184 4.669 ( 0.000 0.000 -0.029) 0.029 4.669 ( 0.000 0.000 -0.029) 0.029 4.685 ( 0.000 0.000 0.274) 0.274 4.686 ( 0.000 0.000 0.224) 0.224 4.694 ( -0.000 -0.000 -0.222) 0.222 4.694 ( 0.000 0.000 -0.222) 0.222 4.698 ( 0.000 0.000 -0.273) 0.273 4.698 ( 0.000 0.000 -0.289) 0.289 5.560 ( 0.000 0.000 1.055) 1.055 5.576 ( 0.000 0.000 0.293) 0.293 5.584 ( -0.000 -0.000 0.012) 0.012 5.584 ( 0.000 0.000 0.012) 0.012 5.596 ( -0.000 -0.000 -0.622) 0.622 5.606 ( 0.000 0.000 -0.877) 0.877 5.948 ( 0.000 0.000 0.073) 0.073 5.949 ( 0.000 0.000 0.050) 0.050 5.950 ( -0.000 -0.000 0.054) 0.054 5.950 ( -0.000 -0.000 0.054) 0.054 5.951 ( 0.000 0.000 -0.033) 0.033 5.953 ( 0.000 0.000 -0.172) 0.172 5.999 ( 0.000 0.000 0.102) 0.102 5.999 ( 0.000 0.000 0.102) 0.102 6.002 ( 0.000 0.000 -0.159) 0.159 6.002 ( 0.000 0.000 -0.159) 0.159 6.005 ( 0.000 0.000 0.524) 0.524 6.015 ( -0.000 -0.000 0.209) 0.209 6.015 ( 0.000 0.000 0.324) 0.324 6.016 ( -0.000 -0.000 0.192) 0.192 6.016 ( 0.000 0.000 0.192) 0.192 6.032 ( 0.000 0.000 -0.135) 0.135 6.032 ( 0.000 0.000 -0.135) 0.135 6.034 ( 0.000 0.000 -0.718) 0.718 8.230 ( 0.000 0.000 0.075) 0.075 8.231 ( -0.000 -0.000 0.030) 0.030 8.231 ( 0.000 0.000 0.028) 0.028 8.231 ( 0.000 0.000 0.028) 0.028 8.232 ( 0.000 0.000 0.000) 0.000 8.233 ( 0.000 0.000 -0.045) 0.045 8.250 ( 0.000 0.000 -0.005) 0.005 8.250 ( 0.000 0.000 -0.005) 0.005 ======================= Grid point 78 (10/10) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -0.000 -0.000 -0.000) 0.000 0.917 ( 0.000 0.000 0.000) 0.000 0.917 ( 0.000 0.000 0.000) 0.000 0.917 ( 0.000 0.000 0.000) 0.000 0.940 ( -1.458 -1.458 -1.458) 2.525 0.940 ( -1.488 -1.488 -1.488) 2.576 0.940 ( -0.977 -0.977 -0.977) 1.692 0.940 ( 0.977 0.977 0.977) 1.692 0.940 ( 1.488 1.488 1.488) 2.576 0.940 ( 1.458 1.458 1.458) 2.525 0.995 ( -2.540 -2.540 -2.540) 4.399 0.995 ( -2.543 -2.543 -2.543) 4.405 0.995 ( -2.447 -2.447 -2.447) 4.239 0.995 ( 2.447 2.447 2.447) 4.239 0.995 ( 2.543 2.543 2.543) 4.405 0.995 ( 2.540 2.540 2.540) 4.399 1.205 ( -0.998 -0.998 -0.998) 1.728 1.205 ( -1.005 -1.005 -1.005) 1.742 1.205 ( -0.883 -0.883 -0.883) 1.529 1.205 ( 0.883 0.883 0.883) 1.529 1.205 ( 1.005 1.005 1.005) 1.742 1.205 ( 0.998 0.998 0.998) 1.728 1.242 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.299 ( -2.366 -2.366 -2.366) 4.097 1.299 ( -2.035 -2.035 -2.035) 3.524 1.299 ( -1.803 -1.803 -1.803) 3.123 1.299 ( 1.803 1.803 1.803) 3.123 1.299 ( 2.035 2.035 2.035) 3.524 1.299 ( 2.366 2.366 2.366) 4.097 1.419 ( 0.000 0.000 0.000) 0.000 1.419 ( 0.000 0.000 0.000) 0.000 1.419 ( 0.000 0.000 0.000) 0.000 1.419 ( 0.000 0.000 0.000) 0.000 1.463 ( -1.307 -1.307 -1.307) 2.263 1.463 ( -1.308 -1.308 -1.308) 2.265 1.463 ( -1.271 -1.271 -1.271) 2.202 1.463 ( 1.271 1.271 1.271) 2.202 1.463 ( 1.308 1.308 1.308) 2.265 1.463 ( 1.307 1.307 1.307) 2.263 1.524 ( -1.190 -1.190 -1.190) 2.062 1.524 ( -1.216 -1.216 -1.216) 2.106 1.524 ( -0.524 -0.524 -0.524) 0.907 1.524 ( 0.524 0.524 0.524) 0.907 1.524 ( 1.216 1.216 1.216) 2.106 1.524 ( 1.190 1.190 1.190) 2.062 1.604 ( -1.654 -1.654 -1.654) 2.864 1.604 ( -1.667 -1.667 -1.667) 2.887 1.604 ( -0.210 -0.210 -0.210) 0.363 1.604 ( 0.210 0.210 0.210) 0.363 1.604 ( 1.667 1.667 1.667) 2.887 1.604 ( 1.654 1.654 1.654) 2.864 1.626 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.628 ( -0.000 -0.000 -0.000) 0.000 1.628 ( -0.000 -0.000 -0.000) 0.000 1.628 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.000 0.000 0.000) 0.000 1.658 ( -0.516 -0.516 -0.516) 0.894 1.658 ( -0.520 -0.520 -0.520) 0.901 1.658 ( -0.452 -0.452 -0.452) 0.784 1.658 ( 0.452 0.452 0.452) 0.784 1.658 ( 0.520 0.520 0.520) 0.901 1.658 ( 0.516 0.516 0.516) 0.894 1.807 ( -0.369 -0.369 -0.369) 0.640 1.807 ( -0.341 -0.341 -0.341) 0.591 1.807 ( -0.308 -0.308 -0.308) 0.534 1.807 ( 0.308 0.308 0.308) 0.534 1.807 ( 0.341 0.341 0.341) 0.591 1.807 ( 0.369 0.369 0.369) 0.640 1.899 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.910 ( -1.150 -1.150 -1.150) 1.991 1.910 ( -1.123 -1.123 -1.123) 1.945 1.910 ( -1.059 -1.059 -1.059) 1.834 1.910 ( 1.059 1.059 1.059) 1.834 1.910 ( 1.123 1.123 1.123) 1.945 1.910 ( 1.150 1.150 1.150) 1.991 2.005 ( -1.280 -1.280 -1.280) 2.217 2.005 ( -0.763 -0.763 -0.763) 1.321 2.005 ( -0.707 -0.707 -0.707) 1.224 2.005 ( 0.707 0.707 0.707) 1.224 2.005 ( 0.763 0.763 0.763) 1.321 2.005 ( 1.280 1.280 1.280) 2.217 2.026 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.186 ( -0.000 -0.000 -0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.186 ( -0.772 -0.772 -0.772) 1.338 2.186 ( -0.789 -0.789 -0.789) 1.367 2.186 ( -0.480 -0.480 -0.480) 0.831 2.186 ( 0.480 0.480 0.480) 0.831 2.186 ( 0.789 0.789 0.789) 1.367 2.186 ( 0.772 0.772 0.772) 1.338 2.257 ( -0.529 -0.529 -0.529) 0.916 2.257 ( -0.534 -0.534 -0.534) 0.924 2.257 ( -0.464 -0.464 -0.464) 0.804 2.257 ( 0.464 0.464 0.464) 0.804 2.257 ( 0.534 0.534 0.534) 0.924 2.257 ( 0.529 0.529 0.529) 0.916 2.277 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.360 ( -0.639 -0.639 -0.639) 1.107 2.360 ( -0.477 -0.477 -0.477) 0.826 2.360 ( -0.422 -0.422 -0.422) 0.731 2.360 ( 0.422 0.422 0.422) 0.731 2.360 ( 0.477 0.477 0.477) 0.826 2.360 ( 0.639 0.639 0.639) 1.107 2.470 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.602 ( -0.661 -0.661 -0.661) 1.145 2.602 ( -0.419 -0.419 -0.419) 0.726 2.602 ( -0.382 -0.382 -0.382) 0.661 2.602 ( 0.382 0.382 0.382) 0.661 2.602 ( 0.419 0.419 0.419) 0.726 2.602 ( 0.661 0.661 0.661) 1.145 2.777 ( -0.531 -0.531 -0.531) 0.920 2.777 ( -0.534 -0.534 -0.534) 0.926 2.777 ( -0.052 -0.052 -0.052) 0.089 2.777 ( 0.052 0.052 0.052) 0.089 2.777 ( 0.534 0.534 0.534) 0.926 2.777 ( 0.531 0.531 0.531) 0.920 2.959 ( -0.814 -0.814 -0.814) 1.409 2.959 ( -0.659 -0.659 -0.659) 1.142 2.959 ( -0.581 -0.581 -0.581) 1.006 2.959 ( 0.581 0.581 0.581) 1.006 2.959 ( 0.659 0.659 0.659) 1.142 2.959 ( 0.814 0.814 0.814) 1.409 2.974 ( -0.000 -0.000 -0.000) 0.000 2.974 ( -0.000 -0.000 -0.000) 0.000 2.974 ( 0.000 0.000 0.000) 0.000 2.974 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.052 ( -0.391 -0.391 -0.391) 0.678 3.052 ( -0.314 -0.314 -0.314) 0.544 3.052 ( -0.277 -0.277 -0.277) 0.480 3.052 ( 0.277 0.277 0.277) 0.480 3.052 ( 0.314 0.314 0.314) 0.544 3.052 ( 0.391 0.391 0.391) 0.678 4.515 ( -0.668 -0.668 -0.668) 1.157 4.515 ( -0.668 -0.668 -0.668) 1.157 4.515 ( -0.664 -0.664 -0.664) 1.151 4.515 ( 0.664 0.664 0.664) 1.151 4.515 ( 0.668 0.668 0.668) 1.157 4.515 ( 0.668 0.668 0.668) 1.157 4.668 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.691 ( -0.243 -0.243 -0.243) 0.420 4.691 ( -0.123 -0.123 -0.123) 0.213 4.691 ( -0.121 -0.121 -0.121) 0.209 4.691 ( 0.121 0.121 0.121) 0.209 4.691 ( 0.123 0.123 0.123) 0.213 4.691 ( 0.243 0.243 0.243) 0.420 5.584 ( -0.513 -0.513 -0.513) 0.889 5.584 ( -0.525 -0.525 -0.525) 0.909 5.584 ( -0.310 -0.310 -0.310) 0.537 5.584 ( 0.310 0.310 0.310) 0.537 5.584 ( 0.525 0.525 0.525) 0.909 5.584 ( 0.513 0.513 0.513) 0.889 5.950 ( -0.048 -0.048 -0.048) 0.084 5.950 ( -0.049 -0.049 -0.049) 0.085 5.950 ( -0.035 -0.035 -0.035) 0.061 5.950 ( 0.035 0.035 0.035) 0.061 5.950 ( 0.049 0.049 0.049) 0.085 5.950 ( 0.048 0.048 0.048) 0.084 6.000 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.018 ( -0.283 -0.283 -0.283) 0.490 6.018 ( -0.282 -0.282 -0.282) 0.489 6.018 ( -0.281 -0.281 -0.281) 0.486 6.018 ( 0.281 0.281 0.281) 0.486 6.018 ( 0.282 0.282 0.282) 0.489 6.018 ( 0.283 0.283 0.283) 0.490 6.030 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 8.232 ( -0.030 -0.030 -0.030) 0.052 8.232 ( -0.028 -0.028 -0.028) 0.049 8.232 ( -0.026 -0.026 -0.026) 0.045 8.232 ( 0.026 0.026 0.026) 0.045 8.232 ( 0.028 0.028 0.028) 0.049 8.232 ( 0.030 0.030 0.030) 0.052 8.250 ( 0.000 0.000 0.000) 0.000 8.250 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/12288 10.0 30.477 30.477 30.477 0.000 0.000 0.000 3/12288 20.0 4.765 4.765 4.765 0.000 0.000 0.000 3/12288 30.0 2.172 2.172 2.172 0.000 0.000 0.000 3/12288 40.0 1.388 1.388 1.388 0.000 0.000 0.000 3/12288 50.0 1.025 1.025 1.025 0.000 0.000 0.000 3/12288 60.0 0.816 0.816 0.816 0.000 0.000 0.000 3/12288 70.0 0.681 0.681 0.681 0.000 0.000 0.000 3/12288 80.0 0.585 0.585 0.585 0.000 0.000 0.000 3/12288 90.0 0.513 0.513 0.513 0.000 0.000 0.000 3/12288 100.0 0.458 0.458 0.458 0.000 0.000 0.000 3/12288 110.0 0.413 0.413 0.413 0.000 0.000 0.000 3/12288 120.0 0.377 0.377 0.377 0.000 0.000 0.000 3/12288 130.0 0.347 0.347 0.347 0.000 0.000 0.000 3/12288 140.0 0.321 0.321 0.321 0.000 0.000 0.000 3/12288 150.0 0.299 0.299 0.299 0.000 0.000 0.000 3/12288 160.0 0.280 0.280 0.280 0.000 0.000 0.000 3/12288 170.0 0.263 0.263 0.263 0.000 0.000 0.000 3/12288 180.0 0.248 0.248 0.248 0.000 0.000 0.000 3/12288 190.0 0.234 0.234 0.234 0.000 0.000 0.000 3/12288 200.0 0.222 0.222 0.222 0.000 0.000 0.000 3/12288 210.0 0.212 0.212 0.212 0.000 0.000 0.000 3/12288 220.0 0.202 0.202 0.202 0.000 0.000 0.000 3/12288 230.0 0.193 0.193 0.193 0.000 0.000 0.000 3/12288 240.0 0.185 0.185 0.185 0.000 0.000 0.000 3/12288 250.0 0.177 0.177 0.177 0.000 0.000 0.000 3/12288 260.0 0.171 0.171 0.171 0.000 0.000 0.000 3/12288 270.0 0.164 0.164 0.164 0.000 0.000 0.000 3/12288 280.0 0.158 0.158 0.158 0.000 0.000 0.000 3/12288 290.0 0.153 0.153 0.153 0.000 0.000 0.000 3/12288 300.0 0.148 0.148 0.148 0.000 0.000 0.000 3/12288 310.0 0.143 0.143 0.143 0.000 0.000 0.000 3/12288 320.0 0.138 0.138 0.138 0.000 0.000 0.000 3/12288 330.0 0.134 0.134 0.134 0.000 0.000 0.000 3/12288 340.0 0.130 0.130 0.130 0.000 0.000 0.000 3/12288 350.0 0.126 0.126 0.126 0.000 0.000 0.000 3/12288 360.0 0.123 0.123 0.123 0.000 0.000 0.000 3/12288 370.0 0.120 0.120 0.120 0.000 0.000 0.000 3/12288 380.0 0.116 0.116 0.116 0.000 0.000 0.000 3/12288 390.0 0.113 0.113 0.113 0.000 0.000 0.000 3/12288 400.0 0.111 0.111 0.111 0.000 0.000 0.000 3/12288 410.0 0.108 0.108 0.108 0.000 0.000 0.000 3/12288 420.0 0.105 0.105 0.105 0.000 0.000 0.000 3/12288 430.0 0.103 0.103 0.103 0.000 0.000 0.000 3/12288 440.0 0.100 0.100 0.100 0.000 0.000 0.000 3/12288 450.0 0.098 0.098 0.098 0.000 0.000 0.000 3/12288 460.0 0.096 0.096 0.096 0.000 0.000 0.000 3/12288 470.0 0.094 0.094 0.094 0.000 0.000 0.000 3/12288 480.0 0.092 0.092 0.092 0.000 0.000 0.000 3/12288 490.0 0.090 0.090 0.090 0.000 0.000 0.000 3/12288 500.0 0.088 0.088 0.088 0.000 0.000 0.000 3/12288 510.0 0.087 0.087 0.087 0.000 0.000 0.000 3/12288 520.0 0.085 0.085 0.085 0.000 0.000 0.000 3/12288 530.0 0.083 0.083 0.083 0.000 0.000 0.000 3/12288 540.0 0.082 0.082 0.082 0.000 0.000 0.000 3/12288 550.0 0.080 0.080 0.080 0.000 0.000 0.000 3/12288 560.0 0.079 0.079 0.079 0.000 0.000 0.000 3/12288 570.0 0.078 0.078 0.078 0.000 0.000 0.000 3/12288 580.0 0.076 0.076 0.076 0.000 0.000 0.000 3/12288 590.0 0.075 0.075 0.075 0.000 0.000 0.000 3/12288 600.0 0.074 0.074 0.074 0.000 0.000 0.000 3/12288 610.0 0.072 0.072 0.072 0.000 0.000 0.000 3/12288 620.0 0.071 0.071 0.071 0.000 0.000 0.000 3/12288 630.0 0.070 0.070 0.070 0.000 0.000 0.000 3/12288 640.0 0.069 0.069 0.069 0.000 0.000 0.000 3/12288 650.0 0.068 0.068 0.068 0.000 0.000 0.000 3/12288 660.0 0.067 0.067 0.067 0.000 0.000 0.000 3/12288 670.0 0.066 0.066 0.066 0.000 0.000 0.000 3/12288 680.0 0.065 0.065 0.065 0.000 0.000 0.000 3/12288 690.0 0.064 0.064 0.064 0.000 0.000 0.000 3/12288 700.0 0.063 0.063 0.063 0.000 0.000 0.000 3/12288 710.0 0.062 0.062 0.062 0.000 0.000 0.000 3/12288 720.0 0.061 0.061 0.061 0.000 0.000 0.000 3/12288 730.0 0.061 0.061 0.061 0.000 0.000 0.000 3/12288 740.0 0.060 0.060 0.060 0.000 0.000 0.000 3/12288 750.0 0.059 0.059 0.059 0.000 0.000 0.000 3/12288 760.0 0.058 0.058 0.058 0.000 0.000 0.000 3/12288 770.0 0.057 0.057 0.057 0.000 0.000 0.000 3/12288 780.0 0.057 0.057 0.057 0.000 0.000 0.000 3/12288 790.0 0.056 0.056 0.056 0.000 0.000 0.000 3/12288 800.0 0.055 0.055 0.055 0.000 0.000 0.000 3/12288 810.0 0.055 0.055 0.055 0.000 0.000 0.000 3/12288 820.0 0.054 0.054 0.054 0.000 0.000 0.000 3/12288 830.0 0.053 0.053 0.053 0.000 0.000 0.000 3/12288 840.0 0.053 0.053 0.053 0.000 0.000 0.000 3/12288 850.0 0.052 0.052 0.052 0.000 0.000 0.000 3/12288 860.0 0.051 0.051 0.051 0.000 0.000 0.000 3/12288 870.0 0.051 0.051 0.051 0.000 0.000 0.000 3/12288 880.0 0.050 0.050 0.050 0.000 0.000 0.000 3/12288 890.0 0.050 0.050 0.050 0.000 0.000 0.000 3/12288 900.0 0.049 0.049 0.049 0.000 0.000 0.000 3/12288 910.0 0.049 0.049 0.049 0.000 0.000 0.000 3/12288 920.0 0.048 0.048 0.048 0.000 0.000 0.000 3/12288 930.0 0.047 0.047 0.047 0.000 0.000 0.000 3/12288 940.0 0.047 0.047 0.047 0.000 0.000 0.000 3/12288 950.0 0.046 0.046 0.046 0.000 0.000 0.000 3/12288 960.0 0.046 0.046 0.046 0.000 0.000 0.000 3/12288 970.0 0.046 0.046 0.046 0.000 0.000 0.000 3/12288 980.0 0.045 0.045 0.045 0.000 0.000 0.000 3/12288 990.0 0.045 0.045 0.045 0.000 0.000 0.000 3/12288 1000.0 0.044 0.044 0.044 0.000 0.000 0.000 3/12288 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:02:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|