----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:07:49]------------------------- 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: P6_3/mcm (193) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.898471682805562 0.000000000000000 0.000000000000000 b -4.949235841402781 8.572327935950518 0.000000000000000 c 0.000000000000000 0.000000000000000 14.401286320000001 Atomic positions (fractional): *1 O 0.00000000000000 0.59157093325407 0.25000000000000 15.999 2 O 0.59157093325407 0.59157093325407 0.75000000000000 15.999 3 O 0.40842906674593 0.00000000000000 0.75000000000000 15.999 4 O 0.59157093325407 0.00000000000000 0.25000000000000 15.999 5 O 0.40842906674593 0.40842906674593 0.25000000000000 15.999 6 O 0.00000000000000 0.40842906674593 0.75000000000000 15.999 *7 O 0.17677778329348 0.17677778329348 0.14797486835302 15.999 8 O 0.00000000000000 0.82322221670652 0.14797486835302 15.999 9 O 0.82322221670652 0.00000000000000 0.14797486835302 15.999 10 O 0.17677778329348 0.00000000000000 0.64797486835302 15.999 11 O 0.00000000000000 0.82322221670652 0.35202513164698 15.999 12 O 0.82322221670652 0.82322221670652 0.64797486835302 15.999 13 O 0.00000000000000 0.17677778329348 0.64797486835302 15.999 14 O 0.82322221670652 0.82322221670652 0.85202513164698 15.999 15 O 0.17677778329348 0.00000000000000 0.85202513164698 15.999 16 O 0.82322221670652 0.00000000000000 0.35202513164698 15.999 17 O 0.17677778329348 0.17677778329348 0.35202513164698 15.999 18 O 0.00000000000000 0.17677778329348 0.85202513164698 15.999 *19 O 0.15568333428460 0.67809605166255 0.09157735659853 15.999 20 O 0.52241271737795 0.84431666571540 0.09157735659853 15.999 21 O 0.32190394833745 0.47758728262205 0.09157735659853 15.999 22 O 0.67809605166255 0.52241271737795 0.59157735659853 15.999 23 O 0.47758728262205 0.32190394833745 0.40842264340147 15.999 24 O 0.84431666571540 0.32190394833745 0.59157735659853 15.999 25 O 0.47758728262205 0.15568333428460 0.59157735659853 15.999 26 O 0.32190394833745 0.84431666571540 0.90842264340147 15.999 27 O 0.15568333428460 0.47758728262205 0.90842264340147 15.999 28 O 0.84431666571540 0.52241271737795 0.40842264340147 15.999 29 O 0.67809605166255 0.15568333428460 0.40842264340147 15.999 30 O 0.52241271737795 0.67809605166255 0.90842264340147 15.999 31 O 0.84431666571540 0.32190394833745 0.90842264340147 15.999 32 O 0.47758728262205 0.15568333428460 0.90842264340147 15.999 33 O 0.67809605166255 0.52241271737795 0.90842264340147 15.999 34 O 0.32190394833745 0.47758728262205 0.40842264340147 15.999 35 O 0.52241271737795 0.67809605166255 0.59157735659853 15.999 36 O 0.15568333428460 0.67809605166255 0.40842264340147 15.999 37 O 0.47758728262205 0.32190394833745 0.09157735659853 15.999 38 O 0.32190394833745 0.84431666571540 0.59157735659853 15.999 39 O 0.15568333428460 0.47758728262205 0.59157735659853 15.999 40 O 0.84431666571540 0.52241271737795 0.09157735659853 15.999 41 O 0.67809605166255 0.15568333428460 0.09157735659853 15.999 42 O 0.52241271737795 0.84431666571540 0.40842264340147 15.999 *43 Si 0.34144715614915 0.34144715614915 0.14288498721500 28.085 44 Si 0.00000000000000 0.65855284385085 0.14288498721500 28.085 45 Si 0.65855284385085 0.00000000000000 0.14288498721500 28.085 46 Si 0.34144715614915 0.00000000000000 0.64288498721500 28.085 47 Si 0.00000000000000 0.65855284385085 0.35711501278500 28.085 48 Si 0.65855284385085 0.65855284385085 0.64288498721500 28.085 49 Si 0.00000000000000 0.34144715614915 0.64288498721500 28.085 50 Si 0.65855284385085 0.65855284385085 0.85711501278500 28.085 51 Si 0.34144715614915 0.00000000000000 0.85711501278500 28.085 52 Si 0.65855284385085 0.00000000000000 0.35711501278500 28.085 53 Si 0.34144715614915 0.34144715614915 0.35711501278500 28.085 54 Si 0.00000000000000 0.34144715614915 0.85711501278500 28.085 *55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 *56 K 0.00000000000000 0.66742996975599 0.90938383552706 39.098 57 K 0.66742996975599 0.66742996975599 0.40938383552706 39.098 58 K 0.33257003024401 0.00000000000000 0.40938383552706 39.098 59 K 0.66742996975599 0.00000000000000 0.90938383552706 39.098 60 K 0.33257003024401 0.33257003024401 0.90938383552706 39.098 61 K 0.00000000000000 0.66742996975599 0.59061616447294 39.098 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 67 K 0.33257003024401 0.33257003024401 0.59061616447294 39.098 68 K 0.00000000000000 0.33257003024401 0.09061616447294 39.098 69 K 0.33257003024401 0.00000000000000 0.09061616447294 39.098 70 K 0.66742996975599 0.00000000000000 0.59061616447294 39.098 71 K 0.00000000000000 0.33257003024401 0.40938383552706 39.098 72 K 0.66742996975599 0.66742996975599 0.09061616447294 39.098 *73 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 *74 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 75 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 76 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 77 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 78 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.898471682805562 0.000000000000000 0.000000000000000 b -4.949235841402781 8.572327935950518 0.000000000000000 c 0.000000000000000 0.000000000000000 14.401286320000001 Atomic positions (fractional): *1 O 0.00000000000000 0.59157093325407 0.25000000000000 15.999 > 1 2 O 0.59157093325407 0.59157093325407 0.75000000000000 15.999 > 2 3 O 0.40842906674593 0.00000000000000 0.75000000000000 15.999 > 3 4 O 0.59157093325407 0.00000000000000 0.25000000000000 15.999 > 4 5 O 0.40842906674593 0.40842906674593 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.40842906674593 0.75000000000000 15.999 > 6 *7 O 0.17677778329348 0.17677778329348 0.14797486835302 15.999 > 7 8 O 0.00000000000000 0.82322221670652 0.14797486835302 15.999 > 8 9 O 0.82322221670652 0.00000000000000 0.14797486835302 15.999 > 9 10 O 0.17677778329348 0.00000000000000 0.64797486835302 15.999 > 10 11 O 0.00000000000000 0.82322221670652 0.35202513164698 15.999 > 11 12 O 0.82322221670652 0.82322221670652 0.64797486835302 15.999 > 12 13 O 0.00000000000000 0.17677778329348 0.64797486835302 15.999 > 13 14 O 0.82322221670652 0.82322221670652 0.85202513164698 15.999 > 14 15 O 0.17677778329348 0.00000000000000 0.85202513164698 15.999 > 15 16 O 0.82322221670652 0.00000000000000 0.35202513164698 15.999 > 16 17 O 0.17677778329348 0.17677778329348 0.35202513164698 15.999 > 17 18 O 0.00000000000000 0.17677778329348 0.85202513164698 15.999 > 18 *19 O 0.15568333428460 0.67809605166255 0.09157735659853 15.999 > 19 20 O 0.52241271737795 0.84431666571540 0.09157735659853 15.999 > 20 21 O 0.32190394833745 0.47758728262205 0.09157735659853 15.999 > 21 22 O 0.67809605166255 0.52241271737795 0.59157735659853 15.999 > 22 23 O 0.47758728262205 0.32190394833745 0.40842264340147 15.999 > 23 24 O 0.84431666571540 0.32190394833745 0.59157735659853 15.999 > 24 25 O 0.47758728262205 0.15568333428460 0.59157735659853 15.999 > 25 26 O 0.32190394833745 0.84431666571540 0.90842264340147 15.999 > 26 27 O 0.15568333428460 0.47758728262205 0.90842264340147 15.999 > 27 28 O 0.84431666571540 0.52241271737795 0.40842264340147 15.999 > 28 29 O 0.67809605166255 0.15568333428460 0.40842264340147 15.999 > 29 30 O 0.52241271737795 0.67809605166255 0.90842264340147 15.999 > 30 31 O 0.84431666571540 0.32190394833745 0.90842264340147 15.999 > 31 32 O 0.47758728262205 0.15568333428460 0.90842264340147 15.999 > 32 33 O 0.67809605166255 0.52241271737795 0.90842264340147 15.999 > 33 34 O 0.32190394833745 0.47758728262205 0.40842264340147 15.999 > 34 35 O 0.52241271737795 0.67809605166255 0.59157735659853 15.999 > 35 36 O 0.15568333428460 0.67809605166255 0.40842264340147 15.999 > 36 37 O 0.47758728262205 0.32190394833745 0.09157735659853 15.999 > 37 38 O 0.32190394833745 0.84431666571540 0.59157735659853 15.999 > 38 39 O 0.15568333428460 0.47758728262205 0.59157735659853 15.999 > 39 40 O 0.84431666571540 0.52241271737795 0.09157735659853 15.999 > 40 41 O 0.67809605166255 0.15568333428460 0.09157735659853 15.999 > 41 42 O 0.52241271737795 0.84431666571540 0.40842264340147 15.999 > 42 *43 Si 0.34144715614915 0.34144715614915 0.14288498721500 28.085 > 43 44 Si 0.00000000000000 0.65855284385085 0.14288498721500 28.085 > 44 45 Si 0.65855284385085 0.00000000000000 0.14288498721500 28.085 > 45 46 Si 0.34144715614915 0.00000000000000 0.64288498721500 28.085 > 46 47 Si 0.00000000000000 0.65855284385085 0.35711501278500 28.085 > 47 48 Si 0.65855284385085 0.65855284385085 0.64288498721500 28.085 > 48 49 Si 0.00000000000000 0.34144715614915 0.64288498721500 28.085 > 49 50 Si 0.65855284385085 0.65855284385085 0.85711501278500 28.085 > 50 51 Si 0.34144715614915 0.00000000000000 0.85711501278500 28.085 > 51 52 Si 0.65855284385085 0.00000000000000 0.35711501278500 28.085 > 52 53 Si 0.34144715614915 0.34144715614915 0.35711501278500 28.085 > 53 54 Si 0.00000000000000 0.34144715614915 0.85711501278500 28.085 > 54 *55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 *56 K 0.00000000000000 0.66742996975599 0.90938383552706 39.098 > 56 57 K 0.66742996975599 0.66742996975599 0.40938383552706 39.098 > 57 58 K 0.33257003024401 0.00000000000000 0.40938383552706 39.098 > 58 59 K 0.66742996975599 0.00000000000000 0.90938383552706 39.098 > 59 60 K 0.33257003024401 0.33257003024401 0.90938383552706 39.098 > 60 61 K 0.00000000000000 0.66742996975599 0.59061616447294 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 *63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 63 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 64 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 65 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 66 67 K 0.33257003024401 0.33257003024401 0.59061616447294 39.098 > 67 68 K 0.00000000000000 0.33257003024401 0.09061616447294 39.098 > 68 69 K 0.33257003024401 0.00000000000000 0.09061616447294 39.098 > 69 70 K 0.66742996975599 0.00000000000000 0.59061616447294 39.098 > 70 71 K 0.00000000000000 0.33257003024401 0.40938383552706 39.098 > 71 72 K 0.66742996975599 0.66742996975599 0.09061616447294 39.098 > 72 *73 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 > 73 *74 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 74 75 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 75 76 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 76 77 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 77 78 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 > 78 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.898471682805562 0.000000000000000 0.000000000000000 b -4.949235841402781 8.572327935950518 0.000000000000000 c 0.000000000000000 0.000000000000000 14.401286320000001 Atomic positions (fractional): *1 O 0.00000000000000 0.59157093325407 0.25000000000000 15.999 > 1 2 O 0.59157093325407 0.59157093325407 0.75000000000000 15.999 > 2 3 O 0.40842906674593 0.00000000000000 0.75000000000000 15.999 > 3 4 O 0.59157093325407 0.00000000000000 0.25000000000000 15.999 > 4 5 O 0.40842906674593 0.40842906674593 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.40842906674593 0.75000000000000 15.999 > 6 *7 O 0.17677778329348 0.17677778329348 0.14797486835302 15.999 > 7 8 O 0.00000000000000 0.82322221670652 0.14797486835302 15.999 > 8 9 O 0.82322221670652 0.00000000000000 0.14797486835302 15.999 > 9 10 O 0.17677778329348 0.00000000000000 0.64797486835302 15.999 > 10 11 O 0.00000000000000 0.82322221670652 0.35202513164698 15.999 > 11 12 O 0.82322221670652 0.82322221670652 0.64797486835302 15.999 > 12 13 O 0.00000000000000 0.17677778329348 0.64797486835302 15.999 > 13 14 O 0.82322221670652 0.82322221670652 0.85202513164698 15.999 > 14 15 O 0.17677778329348 0.00000000000000 0.85202513164698 15.999 > 15 16 O 0.82322221670652 0.00000000000000 0.35202513164698 15.999 > 16 17 O 0.17677778329348 0.17677778329348 0.35202513164698 15.999 > 17 18 O 0.00000000000000 0.17677778329348 0.85202513164698 15.999 > 18 *19 O 0.15568333428460 0.67809605166255 0.09157735659853 15.999 > 19 20 O 0.52241271737795 0.84431666571540 0.09157735659853 15.999 > 20 21 O 0.32190394833745 0.47758728262205 0.09157735659853 15.999 > 21 22 O 0.67809605166255 0.52241271737795 0.59157735659853 15.999 > 22 23 O 0.47758728262205 0.32190394833745 0.40842264340147 15.999 > 23 24 O 0.84431666571540 0.32190394833745 0.59157735659853 15.999 > 24 25 O 0.47758728262205 0.15568333428460 0.59157735659853 15.999 > 25 26 O 0.32190394833745 0.84431666571540 0.90842264340147 15.999 > 26 27 O 0.15568333428460 0.47758728262205 0.90842264340147 15.999 > 27 28 O 0.84431666571540 0.52241271737795 0.40842264340147 15.999 > 28 29 O 0.67809605166255 0.15568333428460 0.40842264340147 15.999 > 29 30 O 0.52241271737795 0.67809605166255 0.90842264340147 15.999 > 30 31 O 0.84431666571540 0.32190394833745 0.90842264340147 15.999 > 31 32 O 0.47758728262205 0.15568333428460 0.90842264340147 15.999 > 32 33 O 0.67809605166255 0.52241271737795 0.90842264340147 15.999 > 33 34 O 0.32190394833745 0.47758728262205 0.40842264340147 15.999 > 34 35 O 0.52241271737795 0.67809605166255 0.59157735659853 15.999 > 35 36 O 0.15568333428460 0.67809605166255 0.40842264340147 15.999 > 36 37 O 0.47758728262205 0.32190394833745 0.09157735659853 15.999 > 37 38 O 0.32190394833745 0.84431666571540 0.59157735659853 15.999 > 38 39 O 0.15568333428460 0.47758728262205 0.59157735659853 15.999 > 39 40 O 0.84431666571540 0.52241271737795 0.09157735659853 15.999 > 40 41 O 0.67809605166255 0.15568333428460 0.09157735659853 15.999 > 41 42 O 0.52241271737795 0.84431666571540 0.40842264340147 15.999 > 42 *43 Si 0.34144715614915 0.34144715614915 0.14288498721500 28.085 > 43 44 Si 0.00000000000000 0.65855284385085 0.14288498721500 28.085 > 44 45 Si 0.65855284385085 0.00000000000000 0.14288498721500 28.085 > 45 46 Si 0.34144715614915 0.00000000000000 0.64288498721500 28.085 > 46 47 Si 0.00000000000000 0.65855284385085 0.35711501278500 28.085 > 47 48 Si 0.65855284385085 0.65855284385085 0.64288498721500 28.085 > 48 49 Si 0.00000000000000 0.34144715614915 0.64288498721500 28.085 > 49 50 Si 0.65855284385085 0.65855284385085 0.85711501278500 28.085 > 50 51 Si 0.34144715614915 0.00000000000000 0.85711501278500 28.085 > 51 52 Si 0.65855284385085 0.00000000000000 0.35711501278500 28.085 > 52 53 Si 0.34144715614915 0.34144715614915 0.35711501278500 28.085 > 53 54 Si 0.00000000000000 0.34144715614915 0.85711501278500 28.085 > 54 *55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 *56 K 0.00000000000000 0.66742996975599 0.90938383552706 39.098 > 56 57 K 0.66742996975599 0.66742996975599 0.40938383552706 39.098 > 57 58 K 0.33257003024401 0.00000000000000 0.40938383552706 39.098 > 58 59 K 0.66742996975599 0.00000000000000 0.90938383552706 39.098 > 59 60 K 0.33257003024401 0.33257003024401 0.90938383552706 39.098 > 60 61 K 0.00000000000000 0.66742996975599 0.59061616447294 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 *63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 63 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 64 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 65 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 66 67 K 0.33257003024401 0.33257003024401 0.59061616447294 39.098 > 67 68 K 0.00000000000000 0.33257003024401 0.09061616447294 39.098 > 68 69 K 0.33257003024401 0.00000000000000 0.09061616447294 39.098 > 69 70 K 0.66742996975599 0.00000000000000 0.59061616447294 39.098 > 70 71 K 0.00000000000000 0.33257003024401 0.40938383552706 39.098 > 71 72 K 0.66742996975599 0.66742996975599 0.09061616447294 39.098 > 72 *73 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 > 73 *74 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 74 75 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 75 76 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 76 77 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 77 78 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8110561 -0.0000000 0.0000000 0.0000000 2.8110561 0.0000000 0.0000000 0.0000000 2.8094535 -------------------------- Born effective charges -------------------------- 1 O -1.2427499 0.0515145 -0.0000000 0.0515145 -1.3022338 -0.0000000 -0.0000000 0.0000000 -3.0264082 2 O -1.2427499 -0.0515145 -0.0000000 -0.0515145 -1.3022338 -0.0000000 -0.0000000 0.0000000 -3.0264082 3 O -1.3319757 0.0000000 -0.0000000 -0.0000000 -1.2130080 -0.0000000 -0.0000000 0.0000000 -3.0264082 4 O -1.3319757 0.0000000 -0.0000000 -0.0000000 -1.2130080 -0.0000000 -0.0000000 0.0000000 -3.0264082 5 O -1.2427499 -0.0515145 -0.0000000 -0.0515145 -1.3022338 -0.0000000 -0.0000000 0.0000000 -3.0264082 6 O -1.2427499 0.0515145 -0.0000000 0.0515145 -1.3022338 -0.0000000 -0.0000000 0.0000000 -3.0264082 7 O -1.6466178 -0.6107760 0.2513964 -0.6107760 -2.3518811 0.4354313 0.2472970 0.4283309 -1.6983293 8 O -1.6466178 0.6107760 0.2513964 0.6107760 -2.3518811 -0.4354313 0.2472970 -0.4283309 -1.6983293 9 O -2.7045128 0.0000000 -0.5027927 -0.0000000 -1.2939861 -0.0000000 -0.4945939 0.0000000 -1.6983293 10 O -2.7045128 0.0000000 0.5027927 -0.0000000 -1.2939861 -0.0000000 0.4945939 -0.0000000 -1.6983293 11 O -1.6466178 0.6107760 -0.2513964 0.6107760 -2.3518811 0.4354313 -0.2472970 0.4283309 -1.6983293 12 O -1.6466178 -0.6107760 -0.2513964 -0.6107760 -2.3518811 -0.4354313 -0.2472970 -0.4283309 -1.6983293 13 O -1.6466178 0.6107760 -0.2513964 0.6107760 -2.3518811 0.4354313 -0.2472970 0.4283309 -1.6983293 14 O -1.6466178 -0.6107760 0.2513964 -0.6107760 -2.3518811 0.4354313 0.2472970 0.4283309 -1.6983293 15 O -2.7045128 0.0000000 -0.5027927 -0.0000000 -1.2939861 -0.0000000 -0.4945939 0.0000000 -1.6983293 16 O -2.7045128 0.0000000 0.5027927 -0.0000000 -1.2939861 -0.0000000 0.4945939 -0.0000000 -1.6983293 17 O -1.6466178 -0.6107760 -0.2513964 -0.6107760 -2.3518811 -0.4354313 -0.2472970 -0.4283309 -1.6983293 18 O -1.6466178 0.6107760 0.2513964 0.6107760 -2.3518811 -0.4354313 0.2472970 -0.4283309 -1.6983293 19 O -2.7153849 -0.0373309 0.8314642 -0.0901346 -1.4236375 -0.0032902 0.8212532 -0.0414892 -1.8315535 20 O -1.6913801 -0.5010748 -0.4185815 -0.5538785 -2.4476423 -0.7184240 -0.4465573 -0.6904816 -1.8315535 21 O -1.8017685 0.6176113 -0.4128827 0.5648076 -2.3372539 0.7217142 -0.3746959 0.7319708 -1.8315535 22 O -1.8017685 0.6176113 0.4128827 0.5648076 -2.3372539 -0.7217142 0.3746959 -0.7319708 -1.8315535 23 O -2.7153849 0.0373309 -0.8314642 0.0901346 -1.4236375 -0.0032902 -0.8212532 -0.0414892 -1.8315535 24 O -2.7153849 -0.0373309 -0.8314642 -0.0901346 -1.4236375 0.0032902 -0.8212532 0.0414892 -1.8315535 25 O -1.6913801 -0.5010748 0.4185815 -0.5538785 -2.4476423 0.7184240 0.4465573 0.6904816 -1.8315535 26 O -1.6913801 0.5010748 -0.4185815 0.5538785 -2.4476423 0.7184240 -0.4465573 0.6904816 -1.8315535 27 O -1.8017685 -0.6176113 -0.4128827 -0.5648076 -2.3372539 -0.7217142 -0.3746959 -0.7319708 -1.8315535 28 O -1.8017685 -0.6176113 0.4128827 -0.5648076 -2.3372539 0.7217142 0.3746959 0.7319708 -1.8315535 29 O -1.6913801 0.5010748 0.4185815 0.5538785 -2.4476423 -0.7184240 0.4465573 -0.6904816 -1.8315535 30 O -2.7153849 0.0373309 0.8314642 0.0901346 -1.4236375 0.0032902 0.8212532 0.0414892 -1.8315535 31 O -2.7153849 -0.0373309 0.8314642 -0.0901346 -1.4236375 -0.0032902 0.8212532 -0.0414892 -1.8315535 32 O -1.6913801 -0.5010748 -0.4185815 -0.5538785 -2.4476423 -0.7184240 -0.4465573 -0.6904816 -1.8315535 33 O -1.8017685 0.6176113 -0.4128827 0.5648076 -2.3372539 0.7217142 -0.3746959 0.7319708 -1.8315535 34 O -1.8017685 0.6176113 0.4128827 0.5648076 -2.3372539 -0.7217142 0.3746959 -0.7319708 -1.8315535 35 O -2.7153849 0.0373309 -0.8314642 0.0901346 -1.4236375 -0.0032902 -0.8212532 -0.0414892 -1.8315535 36 O -2.7153849 -0.0373309 -0.8314642 -0.0901346 -1.4236375 0.0032902 -0.8212532 0.0414892 -1.8315535 37 O -2.7153849 0.0373309 0.8314642 0.0901346 -1.4236375 0.0032902 0.8212532 0.0414892 -1.8315535 38 O -1.6913801 0.5010748 0.4185815 0.5538785 -2.4476423 -0.7184240 0.4465573 -0.6904816 -1.8315535 39 O -1.8017685 -0.6176113 0.4128827 -0.5648076 -2.3372539 0.7217142 0.3746959 0.7319708 -1.8315535 40 O -1.8017685 -0.6176113 -0.4128827 -0.5648076 -2.3372539 -0.7217142 -0.3746959 -0.7319708 -1.8315535 41 O -1.6913801 0.5010748 -0.4185815 0.5538785 -2.4476423 0.7184240 -0.4465573 0.6904816 -1.8315535 42 O -1.6913801 -0.5010748 0.4185815 -0.5538785 -2.4476423 0.7184240 0.4465573 0.6904816 -1.8315535 43 Si 3.0462469 -0.0214653 -0.1718394 -0.0214653 3.0214609 -0.2976345 -0.1469118 -0.2544586 3.1603600 44 Si 3.0462469 0.0214653 -0.1718394 0.0214653 3.0214609 0.2976345 -0.1469118 0.2544586 3.1603600 45 Si 3.0090679 -0.0000000 0.3436788 0.0000000 3.0586399 -0.0000000 0.2938235 -0.0000000 3.1603600 46 Si 3.0090679 -0.0000000 -0.3436788 0.0000000 3.0586399 -0.0000000 -0.2938235 0.0000000 3.1603600 47 Si 3.0462469 0.0214653 0.1718394 0.0214653 3.0214609 -0.2976345 0.1469118 -0.2544586 3.1603600 48 Si 3.0462469 -0.0214653 0.1718394 -0.0214653 3.0214609 0.2976345 0.1469118 0.2544586 3.1603600 49 Si 3.0462469 0.0214653 0.1718394 0.0214653 3.0214609 -0.2976345 0.1469118 -0.2544586 3.1603600 50 Si 3.0462469 -0.0214653 -0.1718394 -0.0214653 3.0214609 -0.2976345 -0.1469118 -0.2544586 3.1603600 51 Si 3.0090679 -0.0000000 0.3436788 0.0000000 3.0586399 -0.0000000 0.2938235 -0.0000000 3.1603600 52 Si 3.0090679 -0.0000000 -0.3436788 0.0000000 3.0586399 -0.0000000 -0.2938235 0.0000000 3.1603600 53 Si 3.0462469 -0.0214653 0.1718394 -0.0214653 3.0214609 0.2976345 0.1469118 0.2544586 3.1603600 54 Si 3.0462469 0.0214653 -0.1718394 0.0214653 3.0214609 0.2976345 -0.1469118 0.2544586 3.1603600 55 K 1.0832630 -0.0000000 -0.0000000 -0.0000000 1.0832630 -0.0000000 -0.0000000 0.0000000 1.4525399 56 K 1.2800753 0.0430210 0.0428945 0.0430210 1.2303989 -0.0742954 0.0452972 -0.0784570 1.0134616 57 K 1.2800753 -0.0430210 -0.0428945 -0.0430210 1.2303989 -0.0742954 -0.0452972 -0.0784570 1.0134616 58 K 1.2055607 -0.0000000 0.0857889 -0.0000000 1.3049136 -0.0000000 0.0905944 -0.0000000 1.0134616 59 K 1.2055607 -0.0000000 -0.0857889 -0.0000000 1.3049136 -0.0000000 -0.0905944 0.0000000 1.0134616 60 K 1.2800753 -0.0430210 0.0428945 -0.0430210 1.2303989 0.0742954 0.0452972 0.0784570 1.0134616 61 K 1.2800753 0.0430210 -0.0428945 0.0430210 1.2303989 0.0742954 -0.0452972 0.0784570 1.0134616 62 K 1.0832630 -0.0000000 -0.0000000 -0.0000000 1.0832630 -0.0000000 -0.0000000 0.0000000 1.4525399 63 K 1.0925992 0.0115865 -0.0000000 -0.0115865 1.0925992 -0.0000000 -0.0000000 0.0000000 1.3472171 64 K 1.0925992 0.0115865 -0.0000000 -0.0115865 1.0925992 -0.0000000 -0.0000000 0.0000000 1.3472171 65 K 1.0925992 -0.0115865 -0.0000000 0.0115865 1.0925992 -0.0000000 -0.0000000 0.0000000 1.3472171 66 K 1.0925992 -0.0115865 -0.0000000 0.0115865 1.0925992 -0.0000000 -0.0000000 0.0000000 1.3472171 67 K 1.2800753 -0.0430210 -0.0428945 -0.0430210 1.2303989 -0.0742954 -0.0452972 -0.0784570 1.0134616 68 K 1.2800753 0.0430210 0.0428945 0.0430210 1.2303989 -0.0742954 0.0452972 -0.0784570 1.0134616 69 K 1.2055607 -0.0000000 -0.0857889 -0.0000000 1.3049136 -0.0000000 -0.0905944 0.0000000 1.0134616 70 K 1.2055607 -0.0000000 0.0857889 -0.0000000 1.3049136 -0.0000000 0.0905944 -0.0000000 1.0134616 71 K 1.2800753 0.0430210 -0.0428945 0.0430210 1.2303989 0.0742954 -0.0452972 0.0784570 1.0134616 72 K 1.2800753 -0.0430210 0.0428945 -0.0430210 1.2303989 0.0742954 0.0452972 0.0784570 1.0134616 73 Tb 3.4084510 -0.0000000 -0.0000000 -0.0000000 3.4084510 -0.0000000 -0.0000000 0.0000000 4.1564443 74 Tb 4.1178241 -0.0000000 -0.0000000 -0.0000000 4.1178241 -0.0000000 -0.0000000 0.0000000 3.9507472 75 Tb 4.1178241 -0.0000000 -0.0000000 -0.0000000 4.1178241 -0.0000000 -0.0000000 0.0000000 3.9507472 76 Tb 4.1178241 -0.0000000 -0.0000000 -0.0000000 4.1178241 -0.0000000 -0.0000000 0.0000000 3.9507472 77 Tb 4.1178241 -0.0000000 -0.0000000 -0.0000000 4.1178241 -0.0000000 -0.0000000 0.0000000 3.9507472 78 Tb 3.4084510 -0.0000000 -0.0000000 -0.0000000 3.4084510 -0.0000000 -0.0000000 0.0000000 4.1564443 ---------------------------------------------------------------------------- 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: 234/234 Permutation basis: 27261/27261 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1252 Number of blocks in projector: 678 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 577 Use submatrix version of eigh solver. (1) Block: 577 / 577 (2) Block: 250 / 577 (2) 233 eigenvectors found. (2) Block: 500 / 577 (2) 235 eigenvectors found. (2) Block: 577 / 577 (2) 66 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 486 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 189 Use standard eigh solver. Tree of FC basis block matrices: - (1252, 1216), data: False |-- (189, 180), data: True |-- (486, 476), data: True |-- (577, 560), data: False |-- (577, 560), data: False |-- (577, 26), data: (577, 43) @ (43, 26) |-- (77, 66), data: True |-- (250, 235), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 78 / 78 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 1.024 Solver_block: 200 / 400 - Time: 1.021 Solver_block: 300 / 400 - Time: 1.020 Solver_block: 400 / 400 - Time: 1.020 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.114 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 234/234 Permutation basis: 27261/27261 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1252 Number of blocks in projector: 678 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 577 Use submatrix version of eigh solver. (1) Block: 577 / 577 (2) Block: 250 / 577 (2) 233 eigenvectors found. (2) Block: 500 / 577 (2) 235 eigenvectors found. (2) Block: 577 / 577 (2) 66 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 486 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 189 Use standard eigh solver. Tree of FC basis block matrices: - (1252, 1216), data: False |-- (189, 180), data: True |-- (486, 476), data: True |-- (577, 560), data: False |-- (577, 560), data: False |-- (577, 26), data: (577, 43) @ (43, 26) |-- (77, 66), data: True |-- (250, 235), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:08:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:08:07]------------------------- 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: P6_3/mcm (193) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.898471682805562 0.000000000000000 0.000000000000000 b -4.949235841402781 8.572327935950518 0.000000000000000 c 0.000000000000000 0.000000000000000 14.401286320000001 Atomic positions (fractional): 1 O 0.00000000000000 0.59157093325407 0.25000000000000 15.999 2 O 0.59157093325407 0.59157093325407 0.75000000000000 15.999 3 O 0.40842906674593 0.00000000000000 0.75000000000000 15.999 4 O 0.59157093325407 0.00000000000000 0.25000000000000 15.999 5 O 0.40842906674593 0.40842906674593 0.25000000000000 15.999 6 O 0.00000000000000 0.40842906674593 0.75000000000000 15.999 7 O 0.17677778329348 0.17677778329348 0.14797486835302 15.999 8 O 0.00000000000000 0.82322221670652 0.14797486835302 15.999 9 O 0.82322221670652 0.00000000000000 0.14797486835302 15.999 10 O 0.17677778329348 0.00000000000000 0.64797486835302 15.999 11 O 0.00000000000000 0.82322221670652 0.35202513164698 15.999 12 O 0.82322221670652 0.82322221670652 0.64797486835302 15.999 13 O 0.00000000000000 0.17677778329348 0.64797486835302 15.999 14 O 0.82322221670652 0.82322221670652 0.85202513164698 15.999 15 O 0.17677778329348 0.00000000000000 0.85202513164698 15.999 16 O 0.82322221670652 0.00000000000000 0.35202513164698 15.999 17 O 0.17677778329348 0.17677778329348 0.35202513164698 15.999 18 O 0.00000000000000 0.17677778329348 0.85202513164698 15.999 19 O 0.15568333428460 0.67809605166255 0.09157735659853 15.999 20 O 0.52241271737795 0.84431666571540 0.09157735659853 15.999 21 O 0.32190394833745 0.47758728262205 0.09157735659853 15.999 22 O 0.67809605166255 0.52241271737795 0.59157735659853 15.999 23 O 0.47758728262205 0.32190394833745 0.40842264340147 15.999 24 O 0.84431666571540 0.32190394833745 0.59157735659853 15.999 25 O 0.47758728262205 0.15568333428460 0.59157735659853 15.999 26 O 0.32190394833745 0.84431666571540 0.90842264340147 15.999 27 O 0.15568333428460 0.47758728262205 0.90842264340147 15.999 28 O 0.84431666571540 0.52241271737795 0.40842264340147 15.999 29 O 0.67809605166255 0.15568333428460 0.40842264340147 15.999 30 O 0.52241271737795 0.67809605166255 0.90842264340147 15.999 31 O 0.84431666571540 0.32190394833745 0.90842264340147 15.999 32 O 0.47758728262205 0.15568333428460 0.90842264340147 15.999 33 O 0.67809605166255 0.52241271737795 0.90842264340147 15.999 34 O 0.32190394833745 0.47758728262205 0.40842264340147 15.999 35 O 0.52241271737795 0.67809605166255 0.59157735659853 15.999 36 O 0.15568333428460 0.67809605166255 0.40842264340147 15.999 37 O 0.47758728262205 0.32190394833745 0.09157735659853 15.999 38 O 0.32190394833745 0.84431666571540 0.59157735659853 15.999 39 O 0.15568333428460 0.47758728262205 0.59157735659853 15.999 40 O 0.84431666571540 0.52241271737795 0.09157735659853 15.999 41 O 0.67809605166255 0.15568333428460 0.09157735659853 15.999 42 O 0.52241271737795 0.84431666571540 0.40842264340147 15.999 43 Si 0.34144715614915 0.34144715614915 0.14288498721500 28.085 44 Si 0.00000000000000 0.65855284385085 0.14288498721500 28.085 45 Si 0.65855284385085 0.00000000000000 0.14288498721500 28.085 46 Si 0.34144715614915 0.00000000000000 0.64288498721500 28.085 47 Si 0.00000000000000 0.65855284385085 0.35711501278500 28.085 48 Si 0.65855284385085 0.65855284385085 0.64288498721500 28.085 49 Si 0.00000000000000 0.34144715614915 0.64288498721500 28.085 50 Si 0.65855284385085 0.65855284385085 0.85711501278500 28.085 51 Si 0.34144715614915 0.00000000000000 0.85711501278500 28.085 52 Si 0.65855284385085 0.00000000000000 0.35711501278500 28.085 53 Si 0.34144715614915 0.34144715614915 0.35711501278500 28.085 54 Si 0.00000000000000 0.34144715614915 0.85711501278500 28.085 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 56 K 0.00000000000000 0.66742996975599 0.90938383552706 39.098 57 K 0.66742996975599 0.66742996975599 0.40938383552706 39.098 58 K 0.33257003024401 0.00000000000000 0.40938383552706 39.098 59 K 0.66742996975599 0.00000000000000 0.90938383552706 39.098 60 K 0.33257003024401 0.33257003024401 0.90938383552706 39.098 61 K 0.00000000000000 0.66742996975599 0.59061616447294 39.098 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 67 K 0.33257003024401 0.33257003024401 0.59061616447294 39.098 68 K 0.00000000000000 0.33257003024401 0.09061616447294 39.098 69 K 0.33257003024401 0.00000000000000 0.09061616447294 39.098 70 K 0.66742996975599 0.00000000000000 0.59061616447294 39.098 71 K 0.00000000000000 0.33257003024401 0.40938383552706 39.098 72 K 0.66742996975599 0.66742996975599 0.09061616447294 39.098 73 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 74 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 75 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 76 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 77 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 78 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.898471682805562 0.000000000000000 0.000000000000000 b -4.949235841402781 8.572327935950518 0.000000000000000 c 0.000000000000000 0.000000000000000 14.401286320000001 Atomic positions (fractional): 1 O 0.00000000000000 0.59157093325407 0.25000000000000 15.999 > 1 2 O 0.59157093325407 0.59157093325407 0.75000000000000 15.999 > 2 3 O 0.40842906674593 0.00000000000000 0.75000000000000 15.999 > 3 4 O 0.59157093325407 0.00000000000000 0.25000000000000 15.999 > 4 5 O 0.40842906674593 0.40842906674593 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.40842906674593 0.75000000000000 15.999 > 6 7 O 0.17677778329348 0.17677778329348 0.14797486835302 15.999 > 7 8 O 0.00000000000000 0.82322221670652 0.14797486835302 15.999 > 8 9 O 0.82322221670652 0.00000000000000 0.14797486835302 15.999 > 9 10 O 0.17677778329348 0.00000000000000 0.64797486835302 15.999 > 10 11 O 0.00000000000000 0.82322221670652 0.35202513164698 15.999 > 11 12 O 0.82322221670652 0.82322221670652 0.64797486835302 15.999 > 12 13 O 0.00000000000000 0.17677778329348 0.64797486835302 15.999 > 13 14 O 0.82322221670652 0.82322221670652 0.85202513164698 15.999 > 14 15 O 0.17677778329348 0.00000000000000 0.85202513164698 15.999 > 15 16 O 0.82322221670652 0.00000000000000 0.35202513164698 15.999 > 16 17 O 0.17677778329348 0.17677778329348 0.35202513164698 15.999 > 17 18 O 0.00000000000000 0.17677778329348 0.85202513164698 15.999 > 18 19 O 0.15568333428460 0.67809605166255 0.09157735659853 15.999 > 19 20 O 0.52241271737795 0.84431666571540 0.09157735659853 15.999 > 20 21 O 0.32190394833745 0.47758728262205 0.09157735659853 15.999 > 21 22 O 0.67809605166255 0.52241271737795 0.59157735659853 15.999 > 22 23 O 0.47758728262205 0.32190394833745 0.40842264340147 15.999 > 23 24 O 0.84431666571540 0.32190394833745 0.59157735659853 15.999 > 24 25 O 0.47758728262205 0.15568333428460 0.59157735659853 15.999 > 25 26 O 0.32190394833745 0.84431666571540 0.90842264340147 15.999 > 26 27 O 0.15568333428460 0.47758728262205 0.90842264340147 15.999 > 27 28 O 0.84431666571540 0.52241271737795 0.40842264340147 15.999 > 28 29 O 0.67809605166255 0.15568333428460 0.40842264340147 15.999 > 29 30 O 0.52241271737795 0.67809605166255 0.90842264340147 15.999 > 30 31 O 0.84431666571540 0.32190394833745 0.90842264340147 15.999 > 31 32 O 0.47758728262205 0.15568333428460 0.90842264340147 15.999 > 32 33 O 0.67809605166255 0.52241271737795 0.90842264340147 15.999 > 33 34 O 0.32190394833745 0.47758728262205 0.40842264340147 15.999 > 34 35 O 0.52241271737795 0.67809605166255 0.59157735659853 15.999 > 35 36 O 0.15568333428460 0.67809605166255 0.40842264340147 15.999 > 36 37 O 0.47758728262205 0.32190394833745 0.09157735659853 15.999 > 37 38 O 0.32190394833745 0.84431666571540 0.59157735659853 15.999 > 38 39 O 0.15568333428460 0.47758728262205 0.59157735659853 15.999 > 39 40 O 0.84431666571540 0.52241271737795 0.09157735659853 15.999 > 40 41 O 0.67809605166255 0.15568333428460 0.09157735659853 15.999 > 41 42 O 0.52241271737795 0.84431666571540 0.40842264340147 15.999 > 42 43 Si 0.34144715614915 0.34144715614915 0.14288498721500 28.085 > 43 44 Si 0.00000000000000 0.65855284385085 0.14288498721500 28.085 > 44 45 Si 0.65855284385085 0.00000000000000 0.14288498721500 28.085 > 45 46 Si 0.34144715614915 0.00000000000000 0.64288498721500 28.085 > 46 47 Si 0.00000000000000 0.65855284385085 0.35711501278500 28.085 > 47 48 Si 0.65855284385085 0.65855284385085 0.64288498721500 28.085 > 48 49 Si 0.00000000000000 0.34144715614915 0.64288498721500 28.085 > 49 50 Si 0.65855284385085 0.65855284385085 0.85711501278500 28.085 > 50 51 Si 0.34144715614915 0.00000000000000 0.85711501278500 28.085 > 51 52 Si 0.65855284385085 0.00000000000000 0.35711501278500 28.085 > 52 53 Si 0.34144715614915 0.34144715614915 0.35711501278500 28.085 > 53 54 Si 0.00000000000000 0.34144715614915 0.85711501278500 28.085 > 54 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 56 K 0.00000000000000 0.66742996975599 0.90938383552706 39.098 > 56 57 K 0.66742996975599 0.66742996975599 0.40938383552706 39.098 > 57 58 K 0.33257003024401 0.00000000000000 0.40938383552706 39.098 > 58 59 K 0.66742996975599 0.00000000000000 0.90938383552706 39.098 > 59 60 K 0.33257003024401 0.33257003024401 0.90938383552706 39.098 > 60 61 K 0.00000000000000 0.66742996975599 0.59061616447294 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 63 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 64 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 65 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 66 67 K 0.33257003024401 0.33257003024401 0.59061616447294 39.098 > 67 68 K 0.00000000000000 0.33257003024401 0.09061616447294 39.098 > 68 69 K 0.33257003024401 0.00000000000000 0.09061616447294 39.098 > 69 70 K 0.66742996975599 0.00000000000000 0.59061616447294 39.098 > 70 71 K 0.00000000000000 0.33257003024401 0.40938383552706 39.098 > 71 72 K 0.66742996975599 0.66742996975599 0.09061616447294 39.098 > 72 73 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 > 73 74 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 74 75 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 75 76 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 76 77 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 77 78 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8110561 -0.0000000 0.0000000 0.0000000 2.8110561 0.0000000 0.0000000 0.0000000 2.8094535 -------------------------- Born effective charges -------------------------- 1 O -1.2427499 0.0515145 -0.0000000 0.0515145 -1.3022338 -0.0000000 -0.0000000 0.0000000 -3.0264082 2 O -1.2427499 -0.0515145 -0.0000000 -0.0515145 -1.3022338 -0.0000000 -0.0000000 0.0000000 -3.0264082 3 O -1.3319757 0.0000000 -0.0000000 -0.0000000 -1.2130080 -0.0000000 -0.0000000 0.0000000 -3.0264082 4 O -1.3319757 0.0000000 -0.0000000 -0.0000000 -1.2130080 -0.0000000 -0.0000000 0.0000000 -3.0264082 5 O -1.2427499 -0.0515145 -0.0000000 -0.0515145 -1.3022338 -0.0000000 -0.0000000 0.0000000 -3.0264082 6 O -1.2427499 0.0515145 -0.0000000 0.0515145 -1.3022338 -0.0000000 -0.0000000 0.0000000 -3.0264082 7 O -1.6466178 -0.6107760 0.2513964 -0.6107760 -2.3518811 0.4354313 0.2472970 0.4283309 -1.6983293 8 O -1.6466178 0.6107760 0.2513964 0.6107760 -2.3518811 -0.4354313 0.2472970 -0.4283309 -1.6983293 9 O -2.7045128 0.0000000 -0.5027927 -0.0000000 -1.2939861 -0.0000000 -0.4945939 0.0000000 -1.6983293 10 O -2.7045128 0.0000000 0.5027927 -0.0000000 -1.2939861 -0.0000000 0.4945939 -0.0000000 -1.6983293 11 O -1.6466178 0.6107760 -0.2513964 0.6107760 -2.3518811 0.4354313 -0.2472970 0.4283309 -1.6983293 12 O -1.6466178 -0.6107760 -0.2513964 -0.6107760 -2.3518811 -0.4354313 -0.2472970 -0.4283309 -1.6983293 13 O -1.6466178 0.6107760 -0.2513964 0.6107760 -2.3518811 0.4354313 -0.2472970 0.4283309 -1.6983293 14 O -1.6466178 -0.6107760 0.2513964 -0.6107760 -2.3518811 0.4354313 0.2472970 0.4283309 -1.6983293 15 O -2.7045128 0.0000000 -0.5027927 -0.0000000 -1.2939861 -0.0000000 -0.4945939 0.0000000 -1.6983293 16 O -2.7045128 0.0000000 0.5027927 -0.0000000 -1.2939861 -0.0000000 0.4945939 -0.0000000 -1.6983293 17 O -1.6466178 -0.6107760 -0.2513964 -0.6107760 -2.3518811 -0.4354313 -0.2472970 -0.4283309 -1.6983293 18 O -1.6466178 0.6107760 0.2513964 0.6107760 -2.3518811 -0.4354313 0.2472970 -0.4283309 -1.6983293 19 O -2.7153849 -0.0373309 0.8314642 -0.0901346 -1.4236375 -0.0032902 0.8212532 -0.0414892 -1.8315535 20 O -1.6913801 -0.5010748 -0.4185815 -0.5538785 -2.4476423 -0.7184240 -0.4465573 -0.6904816 -1.8315535 21 O -1.8017685 0.6176113 -0.4128827 0.5648076 -2.3372539 0.7217142 -0.3746959 0.7319708 -1.8315535 22 O -1.8017685 0.6176113 0.4128827 0.5648076 -2.3372539 -0.7217142 0.3746959 -0.7319708 -1.8315535 23 O -2.7153849 0.0373309 -0.8314642 0.0901346 -1.4236375 -0.0032902 -0.8212532 -0.0414892 -1.8315535 24 O -2.7153849 -0.0373309 -0.8314642 -0.0901346 -1.4236375 0.0032902 -0.8212532 0.0414892 -1.8315535 25 O -1.6913801 -0.5010748 0.4185815 -0.5538785 -2.4476423 0.7184240 0.4465573 0.6904816 -1.8315535 26 O -1.6913801 0.5010748 -0.4185815 0.5538785 -2.4476423 0.7184240 -0.4465573 0.6904816 -1.8315535 27 O -1.8017685 -0.6176113 -0.4128827 -0.5648076 -2.3372539 -0.7217142 -0.3746959 -0.7319708 -1.8315535 28 O -1.8017685 -0.6176113 0.4128827 -0.5648076 -2.3372539 0.7217142 0.3746959 0.7319708 -1.8315535 29 O -1.6913801 0.5010748 0.4185815 0.5538785 -2.4476423 -0.7184240 0.4465573 -0.6904816 -1.8315535 30 O -2.7153849 0.0373309 0.8314642 0.0901346 -1.4236375 0.0032902 0.8212532 0.0414892 -1.8315535 31 O -2.7153849 -0.0373309 0.8314642 -0.0901346 -1.4236375 -0.0032902 0.8212532 -0.0414892 -1.8315535 32 O -1.6913801 -0.5010748 -0.4185815 -0.5538785 -2.4476423 -0.7184240 -0.4465573 -0.6904816 -1.8315535 33 O -1.8017685 0.6176113 -0.4128827 0.5648076 -2.3372539 0.7217142 -0.3746959 0.7319708 -1.8315535 34 O -1.8017685 0.6176113 0.4128827 0.5648076 -2.3372539 -0.7217142 0.3746959 -0.7319708 -1.8315535 35 O -2.7153849 0.0373309 -0.8314642 0.0901346 -1.4236375 -0.0032902 -0.8212532 -0.0414892 -1.8315535 36 O -2.7153849 -0.0373309 -0.8314642 -0.0901346 -1.4236375 0.0032902 -0.8212532 0.0414892 -1.8315535 37 O -2.7153849 0.0373309 0.8314642 0.0901346 -1.4236375 0.0032902 0.8212532 0.0414892 -1.8315535 38 O -1.6913801 0.5010748 0.4185815 0.5538785 -2.4476423 -0.7184240 0.4465573 -0.6904816 -1.8315535 39 O -1.8017685 -0.6176113 0.4128827 -0.5648076 -2.3372539 0.7217142 0.3746959 0.7319708 -1.8315535 40 O -1.8017685 -0.6176113 -0.4128827 -0.5648076 -2.3372539 -0.7217142 -0.3746959 -0.7319708 -1.8315535 41 O -1.6913801 0.5010748 -0.4185815 0.5538785 -2.4476423 0.7184240 -0.4465573 0.6904816 -1.8315535 42 O -1.6913801 -0.5010748 0.4185815 -0.5538785 -2.4476423 0.7184240 0.4465573 0.6904816 -1.8315535 43 Si 3.0462469 -0.0214653 -0.1718394 -0.0214653 3.0214609 -0.2976345 -0.1469118 -0.2544586 3.1603600 44 Si 3.0462469 0.0214653 -0.1718394 0.0214653 3.0214609 0.2976345 -0.1469118 0.2544586 3.1603600 45 Si 3.0090679 -0.0000000 0.3436788 0.0000000 3.0586399 -0.0000000 0.2938235 -0.0000000 3.1603600 46 Si 3.0090679 -0.0000000 -0.3436788 0.0000000 3.0586399 -0.0000000 -0.2938235 0.0000000 3.1603600 47 Si 3.0462469 0.0214653 0.1718394 0.0214653 3.0214609 -0.2976345 0.1469118 -0.2544586 3.1603600 48 Si 3.0462469 -0.0214653 0.1718394 -0.0214653 3.0214609 0.2976345 0.1469118 0.2544586 3.1603600 49 Si 3.0462469 0.0214653 0.1718394 0.0214653 3.0214609 -0.2976345 0.1469118 -0.2544586 3.1603600 50 Si 3.0462469 -0.0214653 -0.1718394 -0.0214653 3.0214609 -0.2976345 -0.1469118 -0.2544586 3.1603600 51 Si 3.0090679 -0.0000000 0.3436788 0.0000000 3.0586399 -0.0000000 0.2938235 -0.0000000 3.1603600 52 Si 3.0090679 -0.0000000 -0.3436788 0.0000000 3.0586399 -0.0000000 -0.2938235 0.0000000 3.1603600 53 Si 3.0462469 -0.0214653 0.1718394 -0.0214653 3.0214609 0.2976345 0.1469118 0.2544586 3.1603600 54 Si 3.0462469 0.0214653 -0.1718394 0.0214653 3.0214609 0.2976345 -0.1469118 0.2544586 3.1603600 55 K 1.0832630 -0.0000000 -0.0000000 -0.0000000 1.0832630 -0.0000000 -0.0000000 0.0000000 1.4525399 56 K 1.2800753 0.0430210 0.0428945 0.0430210 1.2303989 -0.0742954 0.0452972 -0.0784570 1.0134616 57 K 1.2800753 -0.0430210 -0.0428945 -0.0430210 1.2303989 -0.0742954 -0.0452972 -0.0784570 1.0134616 58 K 1.2055607 -0.0000000 0.0857889 -0.0000000 1.3049136 -0.0000000 0.0905944 -0.0000000 1.0134616 59 K 1.2055607 -0.0000000 -0.0857889 -0.0000000 1.3049136 -0.0000000 -0.0905944 0.0000000 1.0134616 60 K 1.2800753 -0.0430210 0.0428945 -0.0430210 1.2303989 0.0742954 0.0452972 0.0784570 1.0134616 61 K 1.2800753 0.0430210 -0.0428945 0.0430210 1.2303989 0.0742954 -0.0452972 0.0784570 1.0134616 62 K 1.0832630 -0.0000000 -0.0000000 -0.0000000 1.0832630 -0.0000000 -0.0000000 0.0000000 1.4525399 63 K 1.0925992 0.0115865 -0.0000000 -0.0115865 1.0925992 -0.0000000 -0.0000000 0.0000000 1.3472171 64 K 1.0925992 0.0115865 -0.0000000 -0.0115865 1.0925992 -0.0000000 -0.0000000 0.0000000 1.3472171 65 K 1.0925992 -0.0115865 -0.0000000 0.0115865 1.0925992 -0.0000000 -0.0000000 0.0000000 1.3472171 66 K 1.0925992 -0.0115865 -0.0000000 0.0115865 1.0925992 -0.0000000 -0.0000000 0.0000000 1.3472171 67 K 1.2800753 -0.0430210 -0.0428945 -0.0430210 1.2303989 -0.0742954 -0.0452972 -0.0784570 1.0134616 68 K 1.2800753 0.0430210 0.0428945 0.0430210 1.2303989 -0.0742954 0.0452972 -0.0784570 1.0134616 69 K 1.2055607 -0.0000000 -0.0857889 -0.0000000 1.3049136 -0.0000000 -0.0905944 0.0000000 1.0134616 70 K 1.2055607 -0.0000000 0.0857889 -0.0000000 1.3049136 -0.0000000 0.0905944 -0.0000000 1.0134616 71 K 1.2800753 0.0430210 -0.0428945 0.0430210 1.2303989 0.0742954 -0.0452972 0.0784570 1.0134616 72 K 1.2800753 -0.0430210 0.0428945 -0.0430210 1.2303989 0.0742954 0.0452972 0.0784570 1.0134616 73 Tb 3.4084510 -0.0000000 -0.0000000 -0.0000000 3.4084510 -0.0000000 -0.0000000 0.0000000 4.1564443 74 Tb 4.1178241 -0.0000000 -0.0000000 -0.0000000 4.1178241 -0.0000000 -0.0000000 0.0000000 3.9507472 75 Tb 4.1178241 -0.0000000 -0.0000000 -0.0000000 4.1178241 -0.0000000 -0.0000000 0.0000000 3.9507472 76 Tb 4.1178241 -0.0000000 -0.0000000 -0.0000000 4.1178241 -0.0000000 -0.0000000 0.0000000 3.9507472 77 Tb 4.1178241 -0.0000000 -0.0000000 -0.0000000 4.1178241 -0.0000000 -0.0000000 0.0000000 3.9507472 78 Tb 3.4084510 -0.0000000 -0.0000000 -0.0000000 3.4084510 -0.0000000 -0.0000000 0.0000000 4.1564443 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 56, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 63, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 74, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:08:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:08:26]------------------------- 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: P6_3/mcm (193) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.898471682805562 0.000000000000000 0.000000000000000 b -4.949235841402781 8.572327935950518 0.000000000000000 c 0.000000000000000 0.000000000000000 14.401286320000001 Atomic positions (fractional): 1 O 0.00000000000000 0.59157093325407 0.25000000000000 15.999 2 O 0.59157093325407 0.59157093325407 0.75000000000000 15.999 3 O 0.40842906674593 0.00000000000000 0.75000000000000 15.999 4 O 0.59157093325407 0.00000000000000 0.25000000000000 15.999 5 O 0.40842906674593 0.40842906674593 0.25000000000000 15.999 6 O 0.00000000000000 0.40842906674593 0.75000000000000 15.999 7 O 0.17677778329348 0.17677778329348 0.14797486835302 15.999 8 O 0.00000000000000 0.82322221670652 0.14797486835302 15.999 9 O 0.82322221670652 0.00000000000000 0.14797486835302 15.999 10 O 0.17677778329348 0.00000000000000 0.64797486835302 15.999 11 O 0.00000000000000 0.82322221670652 0.35202513164698 15.999 12 O 0.82322221670652 0.82322221670652 0.64797486835302 15.999 13 O 0.00000000000000 0.17677778329348 0.64797486835302 15.999 14 O 0.82322221670652 0.82322221670652 0.85202513164698 15.999 15 O 0.17677778329348 0.00000000000000 0.85202513164698 15.999 16 O 0.82322221670652 0.00000000000000 0.35202513164698 15.999 17 O 0.17677778329348 0.17677778329348 0.35202513164698 15.999 18 O 0.00000000000000 0.17677778329348 0.85202513164698 15.999 19 O 0.15568333428460 0.67809605166255 0.09157735659853 15.999 20 O 0.52241271737795 0.84431666571540 0.09157735659853 15.999 21 O 0.32190394833745 0.47758728262205 0.09157735659853 15.999 22 O 0.67809605166255 0.52241271737795 0.59157735659853 15.999 23 O 0.47758728262205 0.32190394833745 0.40842264340147 15.999 24 O 0.84431666571540 0.32190394833745 0.59157735659853 15.999 25 O 0.47758728262205 0.15568333428460 0.59157735659853 15.999 26 O 0.32190394833745 0.84431666571540 0.90842264340147 15.999 27 O 0.15568333428460 0.47758728262205 0.90842264340147 15.999 28 O 0.84431666571540 0.52241271737795 0.40842264340147 15.999 29 O 0.67809605166255 0.15568333428460 0.40842264340147 15.999 30 O 0.52241271737795 0.67809605166255 0.90842264340147 15.999 31 O 0.84431666571540 0.32190394833745 0.90842264340147 15.999 32 O 0.47758728262205 0.15568333428460 0.90842264340147 15.999 33 O 0.67809605166255 0.52241271737795 0.90842264340147 15.999 34 O 0.32190394833745 0.47758728262205 0.40842264340147 15.999 35 O 0.52241271737795 0.67809605166255 0.59157735659853 15.999 36 O 0.15568333428460 0.67809605166255 0.40842264340147 15.999 37 O 0.47758728262205 0.32190394833745 0.09157735659853 15.999 38 O 0.32190394833745 0.84431666571540 0.59157735659853 15.999 39 O 0.15568333428460 0.47758728262205 0.59157735659853 15.999 40 O 0.84431666571540 0.52241271737795 0.09157735659853 15.999 41 O 0.67809605166255 0.15568333428460 0.09157735659853 15.999 42 O 0.52241271737795 0.84431666571540 0.40842264340147 15.999 43 Si 0.34144715614915 0.34144715614915 0.14288498721500 28.085 44 Si 0.00000000000000 0.65855284385085 0.14288498721500 28.085 45 Si 0.65855284385085 0.00000000000000 0.14288498721500 28.085 46 Si 0.34144715614915 0.00000000000000 0.64288498721500 28.085 47 Si 0.00000000000000 0.65855284385085 0.35711501278500 28.085 48 Si 0.65855284385085 0.65855284385085 0.64288498721500 28.085 49 Si 0.00000000000000 0.34144715614915 0.64288498721500 28.085 50 Si 0.65855284385085 0.65855284385085 0.85711501278500 28.085 51 Si 0.34144715614915 0.00000000000000 0.85711501278500 28.085 52 Si 0.65855284385085 0.00000000000000 0.35711501278500 28.085 53 Si 0.34144715614915 0.34144715614915 0.35711501278500 28.085 54 Si 0.00000000000000 0.34144715614915 0.85711501278500 28.085 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 56 K 0.00000000000000 0.66742996975599 0.90938383552706 39.098 57 K 0.66742996975599 0.66742996975599 0.40938383552706 39.098 58 K 0.33257003024401 0.00000000000000 0.40938383552706 39.098 59 K 0.66742996975599 0.00000000000000 0.90938383552706 39.098 60 K 0.33257003024401 0.33257003024401 0.90938383552706 39.098 61 K 0.00000000000000 0.66742996975599 0.59061616447294 39.098 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 67 K 0.33257003024401 0.33257003024401 0.59061616447294 39.098 68 K 0.00000000000000 0.33257003024401 0.09061616447294 39.098 69 K 0.33257003024401 0.00000000000000 0.09061616447294 39.098 70 K 0.66742996975599 0.00000000000000 0.59061616447294 39.098 71 K 0.00000000000000 0.33257003024401 0.40938383552706 39.098 72 K 0.66742996975599 0.66742996975599 0.09061616447294 39.098 73 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 74 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 75 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 76 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 77 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 78 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.898471682805562 0.000000000000000 0.000000000000000 b -4.949235841402781 8.572327935950518 0.000000000000000 c 0.000000000000000 0.000000000000000 14.401286320000001 Atomic positions (fractional): 1 O 0.00000000000000 0.59157093325407 0.25000000000000 15.999 > 1 2 O 0.59157093325407 0.59157093325407 0.75000000000000 15.999 > 2 3 O 0.40842906674593 0.00000000000000 0.75000000000000 15.999 > 3 4 O 0.59157093325407 0.00000000000000 0.25000000000000 15.999 > 4 5 O 0.40842906674593 0.40842906674593 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.40842906674593 0.75000000000000 15.999 > 6 7 O 0.17677778329348 0.17677778329348 0.14797486835302 15.999 > 7 8 O 0.00000000000000 0.82322221670652 0.14797486835302 15.999 > 8 9 O 0.82322221670652 0.00000000000000 0.14797486835302 15.999 > 9 10 O 0.17677778329348 0.00000000000000 0.64797486835302 15.999 > 10 11 O 0.00000000000000 0.82322221670652 0.35202513164698 15.999 > 11 12 O 0.82322221670652 0.82322221670652 0.64797486835302 15.999 > 12 13 O 0.00000000000000 0.17677778329348 0.64797486835302 15.999 > 13 14 O 0.82322221670652 0.82322221670652 0.85202513164698 15.999 > 14 15 O 0.17677778329348 0.00000000000000 0.85202513164698 15.999 > 15 16 O 0.82322221670652 0.00000000000000 0.35202513164698 15.999 > 16 17 O 0.17677778329348 0.17677778329348 0.35202513164698 15.999 > 17 18 O 0.00000000000000 0.17677778329348 0.85202513164698 15.999 > 18 19 O 0.15568333428460 0.67809605166255 0.09157735659853 15.999 > 19 20 O 0.52241271737795 0.84431666571540 0.09157735659853 15.999 > 20 21 O 0.32190394833745 0.47758728262205 0.09157735659853 15.999 > 21 22 O 0.67809605166255 0.52241271737795 0.59157735659853 15.999 > 22 23 O 0.47758728262205 0.32190394833745 0.40842264340147 15.999 > 23 24 O 0.84431666571540 0.32190394833745 0.59157735659853 15.999 > 24 25 O 0.47758728262205 0.15568333428460 0.59157735659853 15.999 > 25 26 O 0.32190394833745 0.84431666571540 0.90842264340147 15.999 > 26 27 O 0.15568333428460 0.47758728262205 0.90842264340147 15.999 > 27 28 O 0.84431666571540 0.52241271737795 0.40842264340147 15.999 > 28 29 O 0.67809605166255 0.15568333428460 0.40842264340147 15.999 > 29 30 O 0.52241271737795 0.67809605166255 0.90842264340147 15.999 > 30 31 O 0.84431666571540 0.32190394833745 0.90842264340147 15.999 > 31 32 O 0.47758728262205 0.15568333428460 0.90842264340147 15.999 > 32 33 O 0.67809605166255 0.52241271737795 0.90842264340147 15.999 > 33 34 O 0.32190394833745 0.47758728262205 0.40842264340147 15.999 > 34 35 O 0.52241271737795 0.67809605166255 0.59157735659853 15.999 > 35 36 O 0.15568333428460 0.67809605166255 0.40842264340147 15.999 > 36 37 O 0.47758728262205 0.32190394833745 0.09157735659853 15.999 > 37 38 O 0.32190394833745 0.84431666571540 0.59157735659853 15.999 > 38 39 O 0.15568333428460 0.47758728262205 0.59157735659853 15.999 > 39 40 O 0.84431666571540 0.52241271737795 0.09157735659853 15.999 > 40 41 O 0.67809605166255 0.15568333428460 0.09157735659853 15.999 > 41 42 O 0.52241271737795 0.84431666571540 0.40842264340147 15.999 > 42 43 Si 0.34144715614915 0.34144715614915 0.14288498721500 28.085 > 43 44 Si 0.00000000000000 0.65855284385085 0.14288498721500 28.085 > 44 45 Si 0.65855284385085 0.00000000000000 0.14288498721500 28.085 > 45 46 Si 0.34144715614915 0.00000000000000 0.64288498721500 28.085 > 46 47 Si 0.00000000000000 0.65855284385085 0.35711501278500 28.085 > 47 48 Si 0.65855284385085 0.65855284385085 0.64288498721500 28.085 > 48 49 Si 0.00000000000000 0.34144715614915 0.64288498721500 28.085 > 49 50 Si 0.65855284385085 0.65855284385085 0.85711501278500 28.085 > 50 51 Si 0.34144715614915 0.00000000000000 0.85711501278500 28.085 > 51 52 Si 0.65855284385085 0.00000000000000 0.35711501278500 28.085 > 52 53 Si 0.34144715614915 0.34144715614915 0.35711501278500 28.085 > 53 54 Si 0.00000000000000 0.34144715614915 0.85711501278500 28.085 > 54 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 56 K 0.00000000000000 0.66742996975599 0.90938383552706 39.098 > 56 57 K 0.66742996975599 0.66742996975599 0.40938383552706 39.098 > 57 58 K 0.33257003024401 0.00000000000000 0.40938383552706 39.098 > 58 59 K 0.66742996975599 0.00000000000000 0.90938383552706 39.098 > 59 60 K 0.33257003024401 0.33257003024401 0.90938383552706 39.098 > 60 61 K 0.00000000000000 0.66742996975599 0.59061616447294 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 63 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 64 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 65 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 66 67 K 0.33257003024401 0.33257003024401 0.59061616447294 39.098 > 67 68 K 0.00000000000000 0.33257003024401 0.09061616447294 39.098 > 68 69 K 0.33257003024401 0.00000000000000 0.09061616447294 39.098 > 69 70 K 0.66742996975599 0.00000000000000 0.59061616447294 39.098 > 70 71 K 0.00000000000000 0.33257003024401 0.40938383552706 39.098 > 71 72 K 0.66742996975599 0.66742996975599 0.09061616447294 39.098 > 72 73 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 > 73 74 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 74 75 Tb 0.66666666666667 0.33333333333333 0.50000000000000 158.925 > 75 76 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 76 77 Tb 0.33333333333333 0.66666666666667 0.50000000000000 158.925 > 77 78 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8110561 -0.0000000 0.0000000 0.0000000 2.8110561 0.0000000 0.0000000 0.0000000 2.8094535 -------------------------- Born effective charges -------------------------- 1 O -1.2427499 0.0515145 -0.0000000 0.0515145 -1.3022338 -0.0000000 -0.0000000 0.0000000 -3.0264082 2 O -1.2427499 -0.0515145 -0.0000000 -0.0515145 -1.3022338 -0.0000000 -0.0000000 0.0000000 -3.0264082 3 O -1.3319757 0.0000000 -0.0000000 -0.0000000 -1.2130080 -0.0000000 -0.0000000 0.0000000 -3.0264082 4 O -1.3319757 0.0000000 -0.0000000 -0.0000000 -1.2130080 -0.0000000 -0.0000000 0.0000000 -3.0264082 5 O -1.2427499 -0.0515145 -0.0000000 -0.0515145 -1.3022338 -0.0000000 -0.0000000 0.0000000 -3.0264082 6 O -1.2427499 0.0515145 -0.0000000 0.0515145 -1.3022338 -0.0000000 -0.0000000 0.0000000 -3.0264082 7 O -1.6466178 -0.6107760 0.2513964 -0.6107760 -2.3518811 0.4354313 0.2472970 0.4283309 -1.6983293 8 O -1.6466178 0.6107760 0.2513964 0.6107760 -2.3518811 -0.4354313 0.2472970 -0.4283309 -1.6983293 9 O -2.7045128 0.0000000 -0.5027927 -0.0000000 -1.2939861 -0.0000000 -0.4945939 0.0000000 -1.6983293 10 O -2.7045128 0.0000000 0.5027927 -0.0000000 -1.2939861 -0.0000000 0.4945939 -0.0000000 -1.6983293 11 O -1.6466178 0.6107760 -0.2513964 0.6107760 -2.3518811 0.4354313 -0.2472970 0.4283309 -1.6983293 12 O -1.6466178 -0.6107760 -0.2513964 -0.6107760 -2.3518811 -0.4354313 -0.2472970 -0.4283309 -1.6983293 13 O -1.6466178 0.6107760 -0.2513964 0.6107760 -2.3518811 0.4354313 -0.2472970 0.4283309 -1.6983293 14 O -1.6466178 -0.6107760 0.2513964 -0.6107760 -2.3518811 0.4354313 0.2472970 0.4283309 -1.6983293 15 O -2.7045128 0.0000000 -0.5027927 -0.0000000 -1.2939861 -0.0000000 -0.4945939 0.0000000 -1.6983293 16 O -2.7045128 0.0000000 0.5027927 -0.0000000 -1.2939861 -0.0000000 0.4945939 -0.0000000 -1.6983293 17 O -1.6466178 -0.6107760 -0.2513964 -0.6107760 -2.3518811 -0.4354313 -0.2472970 -0.4283309 -1.6983293 18 O -1.6466178 0.6107760 0.2513964 0.6107760 -2.3518811 -0.4354313 0.2472970 -0.4283309 -1.6983293 19 O -2.7153849 -0.0373309 0.8314642 -0.0901346 -1.4236375 -0.0032902 0.8212532 -0.0414892 -1.8315535 20 O -1.6913801 -0.5010748 -0.4185815 -0.5538785 -2.4476423 -0.7184240 -0.4465573 -0.6904816 -1.8315535 21 O -1.8017685 0.6176113 -0.4128827 0.5648076 -2.3372539 0.7217142 -0.3746959 0.7319708 -1.8315535 22 O -1.8017685 0.6176113 0.4128827 0.5648076 -2.3372539 -0.7217142 0.3746959 -0.7319708 -1.8315535 23 O -2.7153849 0.0373309 -0.8314642 0.0901346 -1.4236375 -0.0032902 -0.8212532 -0.0414892 -1.8315535 24 O -2.7153849 -0.0373309 -0.8314642 -0.0901346 -1.4236375 0.0032902 -0.8212532 0.0414892 -1.8315535 25 O -1.6913801 -0.5010748 0.4185815 -0.5538785 -2.4476423 0.7184240 0.4465573 0.6904816 -1.8315535 26 O -1.6913801 0.5010748 -0.4185815 0.5538785 -2.4476423 0.7184240 -0.4465573 0.6904816 -1.8315535 27 O -1.8017685 -0.6176113 -0.4128827 -0.5648076 -2.3372539 -0.7217142 -0.3746959 -0.7319708 -1.8315535 28 O -1.8017685 -0.6176113 0.4128827 -0.5648076 -2.3372539 0.7217142 0.3746959 0.7319708 -1.8315535 29 O -1.6913801 0.5010748 0.4185815 0.5538785 -2.4476423 -0.7184240 0.4465573 -0.6904816 -1.8315535 30 O -2.7153849 0.0373309 0.8314642 0.0901346 -1.4236375 0.0032902 0.8212532 0.0414892 -1.8315535 31 O -2.7153849 -0.0373309 0.8314642 -0.0901346 -1.4236375 -0.0032902 0.8212532 -0.0414892 -1.8315535 32 O -1.6913801 -0.5010748 -0.4185815 -0.5538785 -2.4476423 -0.7184240 -0.4465573 -0.6904816 -1.8315535 33 O -1.8017685 0.6176113 -0.4128827 0.5648076 -2.3372539 0.7217142 -0.3746959 0.7319708 -1.8315535 34 O -1.8017685 0.6176113 0.4128827 0.5648076 -2.3372539 -0.7217142 0.3746959 -0.7319708 -1.8315535 35 O -2.7153849 0.0373309 -0.8314642 0.0901346 -1.4236375 -0.0032902 -0.8212532 -0.0414892 -1.8315535 36 O -2.7153849 -0.0373309 -0.8314642 -0.0901346 -1.4236375 0.0032902 -0.8212532 0.0414892 -1.8315535 37 O -2.7153849 0.0373309 0.8314642 0.0901346 -1.4236375 0.0032902 0.8212532 0.0414892 -1.8315535 38 O -1.6913801 0.5010748 0.4185815 0.5538785 -2.4476423 -0.7184240 0.4465573 -0.6904816 -1.8315535 39 O -1.8017685 -0.6176113 0.4128827 -0.5648076 -2.3372539 0.7217142 0.3746959 0.7319708 -1.8315535 40 O -1.8017685 -0.6176113 -0.4128827 -0.5648076 -2.3372539 -0.7217142 -0.3746959 -0.7319708 -1.8315535 41 O -1.6913801 0.5010748 -0.4185815 0.5538785 -2.4476423 0.7184240 -0.4465573 0.6904816 -1.8315535 42 O -1.6913801 -0.5010748 0.4185815 -0.5538785 -2.4476423 0.7184240 0.4465573 0.6904816 -1.8315535 43 Si 3.0462469 -0.0214653 -0.1718394 -0.0214653 3.0214609 -0.2976345 -0.1469118 -0.2544586 3.1603600 44 Si 3.0462469 0.0214653 -0.1718394 0.0214653 3.0214609 0.2976345 -0.1469118 0.2544586 3.1603600 45 Si 3.0090679 -0.0000000 0.3436788 0.0000000 3.0586399 -0.0000000 0.2938235 -0.0000000 3.1603600 46 Si 3.0090679 -0.0000000 -0.3436788 0.0000000 3.0586399 -0.0000000 -0.2938235 0.0000000 3.1603600 47 Si 3.0462469 0.0214653 0.1718394 0.0214653 3.0214609 -0.2976345 0.1469118 -0.2544586 3.1603600 48 Si 3.0462469 -0.0214653 0.1718394 -0.0214653 3.0214609 0.2976345 0.1469118 0.2544586 3.1603600 49 Si 3.0462469 0.0214653 0.1718394 0.0214653 3.0214609 -0.2976345 0.1469118 -0.2544586 3.1603600 50 Si 3.0462469 -0.0214653 -0.1718394 -0.0214653 3.0214609 -0.2976345 -0.1469118 -0.2544586 3.1603600 51 Si 3.0090679 -0.0000000 0.3436788 0.0000000 3.0586399 -0.0000000 0.2938235 -0.0000000 3.1603600 52 Si 3.0090679 -0.0000000 -0.3436788 0.0000000 3.0586399 -0.0000000 -0.2938235 0.0000000 3.1603600 53 Si 3.0462469 -0.0214653 0.1718394 -0.0214653 3.0214609 0.2976345 0.1469118 0.2544586 3.1603600 54 Si 3.0462469 0.0214653 -0.1718394 0.0214653 3.0214609 0.2976345 -0.1469118 0.2544586 3.1603600 55 K 1.0832630 -0.0000000 -0.0000000 -0.0000000 1.0832630 -0.0000000 -0.0000000 0.0000000 1.4525399 56 K 1.2800753 0.0430210 0.0428945 0.0430210 1.2303989 -0.0742954 0.0452972 -0.0784570 1.0134616 57 K 1.2800753 -0.0430210 -0.0428945 -0.0430210 1.2303989 -0.0742954 -0.0452972 -0.0784570 1.0134616 58 K 1.2055607 -0.0000000 0.0857889 -0.0000000 1.3049136 -0.0000000 0.0905944 -0.0000000 1.0134616 59 K 1.2055607 -0.0000000 -0.0857889 -0.0000000 1.3049136 -0.0000000 -0.0905944 0.0000000 1.0134616 60 K 1.2800753 -0.0430210 0.0428945 -0.0430210 1.2303989 0.0742954 0.0452972 0.0784570 1.0134616 61 K 1.2800753 0.0430210 -0.0428945 0.0430210 1.2303989 0.0742954 -0.0452972 0.0784570 1.0134616 62 K 1.0832630 -0.0000000 -0.0000000 -0.0000000 1.0832630 -0.0000000 -0.0000000 0.0000000 1.4525399 63 K 1.0925992 0.0115865 -0.0000000 -0.0115865 1.0925992 -0.0000000 -0.0000000 0.0000000 1.3472171 64 K 1.0925992 0.0115865 -0.0000000 -0.0115865 1.0925992 -0.0000000 -0.0000000 0.0000000 1.3472171 65 K 1.0925992 -0.0115865 -0.0000000 0.0115865 1.0925992 -0.0000000 -0.0000000 0.0000000 1.3472171 66 K 1.0925992 -0.0115865 -0.0000000 0.0115865 1.0925992 -0.0000000 -0.0000000 0.0000000 1.3472171 67 K 1.2800753 -0.0430210 -0.0428945 -0.0430210 1.2303989 -0.0742954 -0.0452972 -0.0784570 1.0134616 68 K 1.2800753 0.0430210 0.0428945 0.0430210 1.2303989 -0.0742954 0.0452972 -0.0784570 1.0134616 69 K 1.2055607 -0.0000000 -0.0857889 -0.0000000 1.3049136 -0.0000000 -0.0905944 0.0000000 1.0134616 70 K 1.2055607 -0.0000000 0.0857889 -0.0000000 1.3049136 -0.0000000 0.0905944 -0.0000000 1.0134616 71 K 1.2800753 0.0430210 -0.0428945 0.0430210 1.2303989 0.0742954 -0.0452972 0.0784570 1.0134616 72 K 1.2800753 -0.0430210 0.0428945 -0.0430210 1.2303989 0.0742954 0.0452972 0.0784570 1.0134616 73 Tb 3.4084510 -0.0000000 -0.0000000 -0.0000000 3.4084510 -0.0000000 -0.0000000 0.0000000 4.1564443 74 Tb 4.1178241 -0.0000000 -0.0000000 -0.0000000 4.1178241 -0.0000000 -0.0000000 0.0000000 3.9507472 75 Tb 4.1178241 -0.0000000 -0.0000000 -0.0000000 4.1178241 -0.0000000 -0.0000000 0.0000000 3.9507472 76 Tb 4.1178241 -0.0000000 -0.0000000 -0.0000000 4.1178241 -0.0000000 -0.0000000 0.0000000 3.9507472 77 Tb 4.1178241 -0.0000000 -0.0000000 -0.0000000 4.1178241 -0.0000000 -0.0000000 0.0000000 3.9507472 78 Tb 3.4084510 -0.0000000 -0.0000000 -0.0000000 3.4084510 -0.0000000 -0.0000000 0.0000000 4.1564443 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] 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: 0.39, Number of G-points: 299, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/14) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 0.000) 0.000 4.620 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 4.902 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 4.971 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.287 ( 0.000 0.000 0.000) 0.000 5.287 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.483 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.556 ( 0.000 0.000 0.000) 0.000 5.556 ( 0.000 0.000 0.000) 0.000 5.652 ( 0.000 0.000 0.000) 0.000 5.652 ( 0.000 0.000 0.000) 0.000 5.663 ( 0.000 0.000 0.000) 0.000 5.663 ( 0.000 0.000 0.000) 0.000 5.745 ( 0.000 0.000 0.000) 0.000 5.745 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 5.759 ( 0.000 0.000 0.000) 0.000 5.834 ( 0.000 0.000 0.000) 0.000 5.910 ( 0.000 0.000 0.000) 0.000 5.968 ( 0.000 0.000 0.000) 0.000 6.070 ( 0.000 0.000 0.000) 0.000 6.077 ( 0.000 0.000 0.000) 0.000 6.077 ( 0.000 0.000 0.000) 0.000 6.135 ( 0.000 0.000 0.000) 0.000 6.135 ( 0.000 0.000 0.000) 0.000 6.526 ( 0.000 0.000 0.000) 0.000 6.559 ( 0.000 0.000 0.000) 0.000 6.559 ( 0.000 0.000 0.000) 0.000 6.644 ( 0.000 0.000 0.000) 0.000 6.644 ( 0.000 0.000 0.000) 0.000 6.709 ( 0.000 0.000 0.000) 0.000 6.709 ( 0.000 0.000 0.000) 0.000 7.219 ( 0.000 0.000 0.000) 0.000 7.219 ( 0.000 0.000 0.000) 0.000 7.570 ( 0.000 0.000 0.000) 0.000 7.570 ( 0.000 0.000 0.000) 0.000 7.754 ( 0.000 0.000 0.000) 0.000 7.790 ( 0.000 0.000 0.000) 0.000 8.187 ( 0.000 0.000 0.000) 0.000 8.187 ( 0.000 0.000 0.000) 0.000 8.297 ( 0.000 0.000 0.000) 0.000 8.403 ( 0.000 0.000 0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 8.768 ( 0.000 0.000 0.000) 0.000 8.768 ( 0.000 0.000 0.000) 0.000 8.782 ( 0.000 0.000 0.000) 0.000 8.807 ( 0.000 0.000 0.000) 0.000 8.807 ( 0.000 0.000 0.000) 0.000 9.097 ( 0.000 0.000 0.000) 0.000 9.172 ( 0.000 0.000 0.000) 0.000 9.172 ( 0.000 0.000 0.000) 0.000 9.208 ( 0.000 0.000 0.000) 0.000 9.208 ( 0.000 0.000 0.000) 0.000 9.241 ( 0.000 0.000 0.000) 0.000 10.103 ( 0.000 0.000 0.000) 0.000 10.215 ( 0.000 0.000 0.000) 0.000 10.255 ( 0.000 0.000 0.000) 0.000 10.255 ( 0.000 0.000 0.000) 0.000 10.471 ( 0.000 0.000 0.000) 0.000 10.471 ( 0.000 0.000 0.000) 0.000 10.490 ( 0.000 0.000 0.000) 0.000 10.515 ( 0.000 0.000 0.000) 0.000 12.333 ( 0.000 0.000 0.000) 0.000 12.333 ( 0.000 0.000 0.000) 0.000 12.377 ( 0.000 0.000 0.000) 0.000 12.377 ( 0.000 0.000 0.000) 0.000 12.652 ( 0.000 0.000 0.000) 0.000 12.652 ( 0.000 0.000 0.000) 0.000 12.680 ( 0.000 0.000 0.000) 0.000 12.733 ( 0.000 0.000 0.000) 0.000 12.943 ( 0.000 0.000 0.000) 0.000 13.266 ( 0.000 0.000 0.000) 0.000 13.290 ( 0.000 0.000 0.000) 0.000 13.290 ( 0.000 0.000 0.000) 0.000 14.061 ( 0.000 0.000 0.000) 0.000 14.061 ( 0.000 0.000 0.000) 0.000 14.079 ( 0.000 0.000 0.000) 0.000 14.083 ( 0.000 0.000 0.000) 0.000 14.117 ( 0.000 0.000 0.000) 0.000 14.117 ( 0.000 0.000 0.000) 0.000 14.345 ( 0.000 0.000 0.000) 0.000 14.345 ( 0.000 0.000 0.000) 0.000 14.391 ( 0.000 0.000 0.000) 0.000 14.700 ( 0.000 0.000 0.000) 0.000 14.700 ( 0.000 0.000 0.000) 0.000 14.950 ( 0.000 0.000 0.000) 0.000 14.950 ( 0.000 0.000 0.000) 0.000 15.026 ( 0.000 0.000 0.000) 0.000 15.026 ( 0.000 0.000 0.000) 0.000 15.031 ( 0.000 0.000 0.000) 0.000 15.151 ( 0.000 0.000 0.000) 0.000 15.245 ( 0.000 0.000 0.000) 0.000 15.245 ( 0.000 0.000 0.000) 0.000 15.286 ( 0.000 0.000 0.000) 0.000 15.343 ( 0.000 0.000 0.000) 0.000 15.467 ( 0.000 0.000 0.000) 0.000 15.467 ( 0.000 0.000 0.000) 0.000 15.488 ( 0.000 0.000 0.000) 0.000 19.725 ( 0.000 0.000 0.000) 0.000 19.725 ( 0.000 0.000 0.000) 0.000 19.859 ( 0.000 0.000 0.000) 0.000 19.880 ( 0.000 0.000 0.000) 0.000 19.880 ( 0.000 0.000 0.000) 0.000 20.018 ( 0.000 0.000 0.000) 0.000 25.352 ( 0.000 0.000 0.000) 0.000 25.352 ( 0.000 0.000 0.000) 0.000 25.464 ( 0.000 0.000 0.000) 0.000 25.498 ( 0.000 0.000 0.000) 0.000 25.498 ( 0.000 0.000 0.000) 0.000 26.335 ( 0.000 0.000 0.000) 0.000 27.188 ( 0.000 0.000 0.000) 0.000 27.188 ( 0.000 0.000 0.000) 0.000 27.210 ( 0.000 0.000 0.000) 0.000 27.210 ( 0.000 0.000 0.000) 0.000 27.311 ( 0.000 0.000 0.000) 0.000 27.311 ( 0.000 0.000 0.000) 0.000 27.369 ( 0.000 0.000 0.000) 0.000 27.369 ( 0.000 0.000 0.000) 0.000 27.396 ( 0.000 0.000 0.000) 0.000 27.396 ( 0.000 0.000 0.000) 0.000 27.399 ( 0.000 0.000 0.000) 0.000 27.399 ( 0.000 0.000 0.000) 0.000 27.467 ( 0.000 0.000 0.000) 0.000 27.561 ( 0.000 0.000 0.000) 0.000 27.561 ( 0.000 0.000 0.000) 0.000 27.641 ( 0.000 0.000 0.000) 0.000 27.644 ( 0.000 0.000 0.000) 0.000 27.644 ( 0.000 0.000 0.000) 0.000 27.661 ( 0.000 0.000 0.000) 0.000 27.768 ( 0.000 0.000 0.000) 0.000 27.768 ( 0.000 0.000 0.000) 0.000 27.848 ( 0.000 0.000 0.000) 0.000 27.906 ( 0.000 0.000 0.000) 0.000 27.906 ( 0.000 0.000 0.000) 0.000 28.190 ( 0.000 0.000 0.000) 0.000 28.219 ( 0.000 0.000 0.000) 0.000 28.219 ( 0.000 0.000 0.000) 0.000 28.241 ( 0.000 0.000 0.000) 0.000 28.241 ( 0.000 0.000 0.000) 0.000 28.361 ( 0.000 0.000 0.000) 0.000 28.768 ( 0.000 0.000 0.000) 0.000 29.878 ( 0.000 0.000 0.000) 0.000 30.420 ( 0.000 0.000 0.000) 0.000 30.633 ( 0.000 0.000 0.000) 0.000 30.947 ( 0.000 0.000 0.000) 0.000 30.962 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/14) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 26.346 15.211 0.000) 30.422 0.760 ( 33.417 19.293 0.000) 38.587 1.164 ( 49.965 28.847 0.000) 57.695 1.570 ( 7.843 4.528 0.000) 9.057 1.725 ( 7.207 4.161 0.000) 8.322 1.835 ( 15.202 8.777 0.000) 17.553 1.930 ( 12.163 7.022 0.000) 14.045 1.981 ( 11.063 6.387 0.000) 12.774 1.987 ( 12.641 7.298 0.000) 14.596 2.192 ( 5.284 3.051 0.000) 6.101 2.194 ( 4.404 2.543 0.000) 5.086 2.301 ( 0.676 0.391 0.000) 0.781 2.369 ( 2.542 1.468 0.000) 2.935 2.421 ( 1.112 0.642 0.000) 1.284 2.426 ( 1.434 0.828 0.000) 1.655 2.530 ( 5.188 2.995 0.000) 5.991 2.630 ( 1.173 0.678 0.000) 1.355 2.636 ( -1.030 -0.594 0.000) 1.189 2.687 ( -0.769 -0.444 0.000) 0.888 2.696 ( -2.032 -1.173 0.000) 2.346 2.762 ( -0.289 -0.167 0.000) 0.334 2.773 ( -0.774 -0.447 0.000) 0.894 2.803 ( -9.238 -5.333 0.000) 10.667 2.831 ( 1.964 1.134 0.000) 2.268 2.847 ( -8.819 -5.091 0.000) 10.183 2.891 ( -6.559 -3.787 0.000) 7.573 2.941 ( -6.390 -3.690 0.000) 7.379 2.963 ( -4.518 -2.608 0.000) 5.217 2.992 ( -5.059 -2.921 0.000) 5.842 3.001 ( -2.006 -1.158 0.000) 2.316 3.011 ( -5.800 -3.349 0.000) 6.697 3.101 ( 2.326 1.343 0.000) 2.685 3.149 ( 3.209 1.853 0.000) 3.705 3.192 ( 5.866 3.387 0.000) 6.773 3.234 ( -1.680 -0.970 0.000) 1.940 3.256 ( -2.046 -1.181 0.000) 2.363 3.279 ( 0.349 0.201 0.000) 0.403 3.301 ( 1.670 0.964 0.000) 1.929 3.307 ( 0.263 0.152 0.000) 0.303 3.311 ( 0.347 0.201 0.000) 0.401 3.335 ( 1.404 0.810 0.000) 1.621 3.389 ( -3.623 -2.091 0.000) 4.183 3.405 ( -1.208 -0.698 0.000) 1.395 3.414 ( -1.997 -1.153 0.000) 2.305 3.448 ( 7.215 4.165 0.000) 8.331 3.479 ( -0.664 -0.383 0.000) 0.767 3.489 ( -0.065 -0.038 0.000) 0.076 3.532 ( 1.480 0.854 0.000) 1.709 3.544 ( 1.136 0.656 0.000) 1.312 3.618 ( 5.078 2.932 0.000) 5.864 3.645 ( 11.078 6.396 0.000) 12.792 3.721 ( 1.155 0.667 0.000) 1.333 3.722 ( -0.812 -0.469 0.000) 0.937 3.787 ( -7.745 -4.471 0.000) 8.943 3.789 ( 5.229 3.019 0.000) 6.038 3.833 ( -6.558 -3.786 0.000) 7.573 3.904 ( 3.832 2.212 0.000) 4.425 3.975 ( -7.764 -4.482 0.000) 8.965 4.093 ( -2.580 -1.489 0.000) 2.979 4.096 ( -0.302 -0.174 0.000) 0.349 4.111 ( -3.305 -1.908 0.000) 3.817 4.121 ( 1.388 0.801 0.000) 1.602 4.151 ( -1.348 -0.778 0.000) 1.557 4.160 ( -3.357 -1.938 0.000) 3.876 4.183 ( -0.257 -0.148 0.000) 0.296 4.206 ( -2.099 -1.212 0.000) 2.424 4.269 ( -1.673 -0.966 0.000) 1.932 4.305 ( 9.034 5.216 0.000) 10.432 4.375 ( 2.241 1.294 0.000) 2.588 4.414 ( 5.046 2.913 0.000) 5.826 4.430 ( -6.833 -3.945 0.000) 7.890 4.436 ( -7.141 -4.123 0.000) 8.246 4.510 ( -6.272 -3.621 0.000) 7.243 4.601 ( -5.887 -3.399 0.000) 6.798 4.618 ( -14.296 -8.254 0.000) 16.507 4.657 ( 0.768 0.443 0.000) 0.887 4.660 ( -7.530 -4.347 0.000) 8.695 4.831 ( -2.400 -1.386 0.000) 2.771 4.870 ( -7.860 -4.538 0.000) 9.076 4.892 ( 4.089 2.361 0.000) 4.722 4.903 ( -0.135 -0.078 0.000) 0.156 4.981 ( -1.180 -0.682 0.000) 1.363 5.004 ( 0.921 0.532 0.000) 1.063 5.013 ( 5.167 2.983 0.000) 5.966 5.047 ( -14.092 -8.136 0.000) 16.272 5.050 ( -0.883 -0.510 0.000) 1.020 5.113 ( -9.498 -5.484 0.000) 10.968 5.143 ( -5.722 -3.304 0.000) 6.607 5.252 ( 7.119 4.110 0.000) 8.220 5.315 ( 3.506 2.024 0.000) 4.048 5.390 ( -11.668 -6.736 0.000) 13.473 5.409 ( -5.010 -2.893 0.000) 5.785 5.432 ( -2.556 -1.476 0.000) 2.951 5.464 ( 3.430 1.980 0.000) 3.960 5.490 ( -3.093 -1.786 0.000) 3.571 5.518 ( -0.814 -0.470 0.000) 0.939 5.654 ( -2.719 -1.570 0.000) 3.140 5.688 ( 2.884 1.665 0.000) 3.330 5.692 ( 1.964 1.134 0.000) 2.268 5.768 ( 1.709 0.986 0.000) 1.973 5.776 ( 1.622 0.937 0.000) 1.873 5.792 ( 2.126 1.227 0.000) 2.455 5.862 ( 2.109 1.218 0.000) 2.436 5.883 ( 7.271 4.198 0.000) 8.395 5.911 ( 2.396 1.383 0.000) 2.767 5.918 ( 0.308 0.178 0.000) 0.356 6.069 ( 0.384 0.221 0.000) 0.443 6.080 ( 0.588 0.339 0.000) 0.679 6.114 ( 1.977 1.142 0.000) 2.283 6.148 ( 1.072 0.619 0.000) 1.238 6.172 ( 11.098 6.407 0.000) 12.815 6.483 ( -4.773 -2.756 0.000) 5.511 6.496 ( -1.494 -0.863 0.000) 1.726 6.547 ( -1.431 -0.826 0.000) 1.652 6.667 ( 2.284 1.319 0.000) 2.638 6.668 ( -2.198 -1.269 0.000) 2.537 6.739 ( 5.337 3.081 0.000) 6.162 6.802 ( -1.866 -1.077 0.000) 2.155 6.808 ( 6.168 3.561 0.000) 7.123 7.121 ( -6.232 -3.598 0.000) 7.196 7.238 ( 1.913 1.104 0.000) 2.209 7.538 ( -3.080 -1.778 0.000) 3.557 7.593 ( -9.330 -5.387 0.000) 10.773 7.860 ( 4.610 2.662 0.000) 5.324 8.087 ( -5.515 -3.184 0.000) 6.369 8.192 ( -7.906 -4.564 0.000) 9.129 8.286 ( 5.092 2.940 0.000) 5.880 8.399 ( -4.081 -2.356 0.000) 4.712 8.436 ( -4.386 -2.532 0.000) 5.064 8.498 ( 1.379 0.796 0.000) 1.593 8.743 ( 5.366 3.098 0.000) 6.196 8.783 ( 0.163 0.094 0.000) 0.188 8.794 ( 3.083 1.780 0.000) 3.560 8.857 ( 2.841 1.640 0.000) 3.280 8.884 ( 5.559 3.210 0.000) 6.420 9.096 ( -0.274 -0.158 0.000) 0.317 9.174 ( 0.082 0.047 0.000) 0.094 9.183 ( -4.253 -2.455 0.000) 4.911 9.186 ( -3.321 -1.917 0.000) 3.834 9.236 ( 2.272 1.312 0.000) 2.624 9.247 ( 5.080 2.933 0.000) 5.866 9.256 ( 2.307 1.332 0.000) 2.664 10.020 ( -10.403 -6.006 0.000) 12.012 10.023 ( -6.546 -3.779 0.000) 7.558 10.303 ( -5.321 -3.072 0.000) 6.144 10.363 ( -4.491 -2.593 0.000) 5.186 10.390 ( 2.299 1.327 0.000) 2.655 10.448 ( 5.997 3.462 0.000) 6.925 10.535 ( 1.279 0.739 0.000) 1.477 10.619 ( 6.635 3.830 0.000) 7.661 12.275 ( -4.566 -2.636 0.000) 5.273 12.330 ( -0.273 -0.158 0.000) 0.316 12.384 ( -0.920 -0.531 0.000) 1.063 12.385 ( 0.457 0.264 0.000) 0.527 12.642 ( -0.847 -0.489 0.000) 0.978 12.661 ( -1.517 -0.876 0.000) 1.751 12.663 ( 0.913 0.527 0.000) 1.054 12.736 ( 0.533 0.307 0.000) 0.615 12.937 ( -0.460 -0.265 0.000) 0.531 13.269 ( -0.023 -0.013 0.000) 0.026 13.295 ( 0.470 0.271 0.000) 0.543 13.307 ( 1.700 0.982 0.000) 1.963 14.011 ( -1.893 -1.093 0.000) 2.186 14.076 ( 0.002 0.001 0.000) 0.002 14.080 ( -0.438 -0.253 0.000) 0.506 14.117 ( 0.357 0.206 0.000) 0.412 14.129 ( 1.037 0.599 0.000) 1.197 14.168 ( 4.052 2.340 0.000) 4.679 14.241 ( -3.453 -1.994 0.000) 3.987 14.341 ( 0.123 0.071 0.000) 0.142 14.457 ( 1.863 1.076 0.000) 2.151 14.682 ( -1.307 -0.755 0.000) 1.509 14.699 ( -0.201 -0.116 0.000) 0.232 14.907 ( -3.609 -2.084 0.000) 4.168 14.958 ( 0.445 0.257 0.000) 0.514 14.987 ( -1.435 -0.828 0.000) 1.657 15.039 ( -0.723 -0.417 0.000) 0.834 15.146 ( 2.985 1.723 0.000) 3.447 15.178 ( 1.780 1.028 0.000) 2.055 15.229 ( -0.986 -0.569 0.000) 1.139 15.297 ( 0.801 0.462 0.000) 0.925 15.316 ( 2.873 1.659 0.000) 3.318 15.371 ( 2.405 1.389 0.000) 2.777 15.374 ( -3.350 -1.934 0.000) 3.868 15.500 ( 2.637 1.523 0.000) 3.045 15.562 ( 2.657 1.534 0.000) 3.068 19.645 ( -5.345 -3.086 0.000) 6.172 19.748 ( 1.875 1.082 0.000) 2.165 19.875 ( 0.194 0.112 0.000) 0.224 19.900 ( 1.706 0.985 0.000) 1.970 19.922 ( -2.038 -1.177 0.000) 2.353 20.035 ( 0.876 0.506 0.000) 1.011 25.295 ( -3.589 -2.072 0.000) 4.144 25.355 ( -0.869 -0.502 0.000) 1.004 25.480 ( 0.476 0.275 0.000) 0.550 25.509 ( 1.941 1.121 0.000) 2.241 25.537 ( 2.891 1.669 0.000) 3.338 26.171 ( -10.799 -6.235 0.000) 12.470 27.164 ( -1.687 -0.974 0.000) 1.948 27.196 ( 0.848 0.490 0.000) 0.979 27.242 ( -4.535 -2.618 0.000) 5.237 27.242 ( 2.360 1.363 0.000) 2.726 27.287 ( 3.143 1.815 0.000) 3.630 27.327 ( -2.111 -1.219 0.000) 2.438 27.341 ( -2.187 -1.263 0.000) 2.526 27.346 ( -0.175 -0.101 0.000) 0.202 27.373 ( 0.859 0.496 0.000) 0.992 27.456 ( -0.098 -0.057 0.000) 0.113 27.513 ( 3.607 2.083 0.000) 4.165 27.579 ( 10.185 5.880 0.000) 11.761 27.582 ( -4.165 -2.405 0.000) 4.809 27.582 ( 1.713 0.989 0.000) 1.978 27.665 ( 1.579 0.912 0.000) 1.824 27.672 ( 11.215 6.475 0.000) 12.950 27.681 ( 1.926 1.112 0.000) 2.224 27.685 ( 0.906 0.523 0.000) 1.046 27.774 ( 1.007 0.581 0.000) 1.163 27.804 ( 1.676 0.968 0.000) 1.936 27.809 ( 3.245 1.874 0.000) 3.747 27.899 ( 3.378 1.950 0.000) 3.900 27.952 ( 3.708 2.141 0.000) 4.281 28.163 ( -2.112 -1.219 0.000) 2.439 28.221 ( 0.396 0.229 0.000) 0.457 28.223 ( 0.459 0.265 0.000) 0.530 28.257 ( 1.097 0.633 0.000) 1.267 28.269 ( 2.439 1.408 0.000) 2.816 28.350 ( -0.980 -0.566 0.000) 1.132 28.734 ( -2.936 -1.695 0.000) 3.390 29.853 ( -2.061 -1.190 0.000) 2.380 30.316 ( -8.182 -4.724 0.000) 9.448 30.389 ( 2.704 1.561 0.000) 3.122 30.560 ( -6.225 -3.594 0.000) 7.188 30.904 ( -4.767 -2.752 0.000) 5.504 30.904 ( -3.727 -2.152 0.000) 4.303 ======================= Grid point 2 (3/14) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 25.971 14.994 0.000) 29.989 1.458 ( 27.213 15.712 0.000) 31.423 1.791 ( 11.685 6.746 0.000) 13.493 1.861 ( 7.503 4.332 0.000) 8.664 2.098 ( 3.766 2.175 0.000) 4.349 2.133 ( -7.051 -4.071 0.000) 8.142 2.175 ( 5.578 3.221 0.000) 6.441 2.194 ( 7.676 4.432 0.000) 8.864 2.223 ( 35.820 20.681 0.000) 41.362 2.309 ( 3.383 1.953 0.000) 3.906 2.314 ( 8.704 5.025 0.000) 10.050 2.376 ( -2.668 -1.540 0.000) 3.080 2.426 ( -5.533 -3.194 0.000) 6.389 2.441 ( 5.422 3.130 0.000) 6.260 2.452 ( 0.567 0.327 0.000) 0.655 2.507 ( 8.135 4.697 0.000) 9.394 2.553 ( -7.386 -4.264 0.000) 8.528 2.558 ( -5.222 -3.015 0.000) 6.030 2.565 ( -5.253 -3.033 0.000) 6.066 2.669 ( -2.855 -1.648 0.000) 3.297 2.680 ( -1.421 -0.820 0.000) 1.640 2.731 ( -0.970 -0.560 0.000) 1.120 2.747 ( -0.728 -0.420 0.000) 0.840 2.759 ( -3.912 -2.259 0.000) 4.517 2.803 ( -4.948 -2.857 0.000) 5.713 2.811 ( -4.250 -2.454 0.000) 4.908 2.813 ( 2.991 1.727 0.000) 3.453 2.850 ( -5.579 -3.221 0.000) 6.442 2.991 ( 6.836 3.947 0.000) 7.894 3.055 ( 10.311 5.953 0.000) 11.907 3.089 ( 6.550 3.781 0.000) 7.563 3.176 ( 6.502 3.754 0.000) 7.508 3.204 ( 1.655 0.956 0.000) 1.911 3.215 ( -1.189 -0.687 0.000) 1.373 3.228 ( 0.971 0.561 0.000) 1.121 3.286 ( 0.219 0.127 0.000) 0.253 3.299 ( 0.913 0.527 0.000) 1.054 3.309 ( 0.960 0.554 0.000) 1.109 3.312 ( 0.118 0.068 0.000) 0.136 3.330 ( 4.631 2.674 0.000) 5.347 3.349 ( 1.136 0.656 0.000) 1.311 3.407 ( -0.429 -0.248 0.000) 0.495 3.419 ( 5.342 3.084 0.000) 6.168 3.420 ( 1.937 1.118 0.000) 2.237 3.456 ( -2.616 -1.511 0.000) 3.021 3.460 ( -0.948 -0.547 0.000) 1.095 3.535 ( 1.190 0.687 0.000) 1.374 3.552 ( -0.978 -0.565 0.000) 1.130 3.554 ( -0.266 -0.154 0.000) 0.307 3.642 ( -2.531 -1.462 0.000) 2.923 3.665 ( -1.870 -1.080 0.000) 2.160 3.688 ( -4.624 -2.670 0.000) 5.340 3.763 ( 2.478 1.431 0.000) 2.862 3.805 ( 6.147 3.549 0.000) 7.098 3.831 ( -5.693 -3.287 0.000) 6.574 3.886 ( 1.903 1.099 0.000) 2.197 3.902 ( 4.295 2.480 0.000) 4.960 3.977 ( -6.138 -3.544 0.000) 7.088 3.996 ( -6.222 -3.592 0.000) 7.184 4.016 ( 1.657 0.956 0.000) 1.913 4.047 ( -4.256 -2.457 0.000) 4.915 4.089 ( 1.793 1.035 0.000) 2.071 4.092 ( -3.502 -2.022 0.000) 4.044 4.092 ( -0.926 -0.535 0.000) 1.069 4.152 ( -1.038 -0.599 0.000) 1.198 4.212 ( -11.650 -6.726 0.000) 13.452 4.225 ( 7.692 4.441 0.000) 8.882 4.261 ( -3.251 -1.877 0.000) 3.754 4.319 ( -0.470 -0.271 0.000) 0.542 4.344 ( -9.199 -5.311 0.000) 10.622 4.370 ( -2.146 -1.239 0.000) 2.478 4.399 ( -2.961 -1.710 0.000) 3.419 4.457 ( 2.287 1.320 0.000) 2.641 4.466 ( -6.284 -3.628 0.000) 7.256 4.491 ( -1.968 -1.136 0.000) 2.272 4.562 ( 2.521 1.456 0.000) 2.911 4.701 ( -11.017 -6.360 0.000) 12.721 4.709 ( 2.363 1.364 0.000) 2.729 4.735 ( -6.387 -3.687 0.000) 7.375 4.758 ( -3.359 -1.939 0.000) 3.879 4.796 ( -9.505 -5.488 0.000) 10.975 4.807 ( -5.755 -3.323 0.000) 6.645 4.904 ( -3.092 -1.785 0.000) 3.571 4.937 ( -2.123 -1.226 0.000) 2.452 4.989 ( 1.431 0.826 0.000) 1.653 5.040 ( 0.514 0.297 0.000) 0.594 5.075 ( -14.645 -8.456 0.000) 16.911 5.167 ( 3.777 2.181 0.000) 4.361 5.215 ( 4.475 2.583 0.000) 5.167 5.251 ( -13.308 -7.683 0.000) 15.367 5.270 ( -1.256 -0.725 0.000) 1.450 5.276 ( -5.998 -3.463 0.000) 6.926 5.458 ( 5.598 3.232 0.000) 6.464 5.502 ( 3.390 1.957 0.000) 3.914 5.523 ( 0.726 0.419 0.000) 0.838 5.524 ( 1.486 0.858 0.000) 1.716 5.571 ( -3.197 -1.846 0.000) 3.691 5.738 ( 0.777 0.449 0.000) 0.897 5.751 ( 3.136 1.810 0.000) 3.621 5.782 ( -1.281 -0.740 0.000) 1.480 5.809 ( 1.859 1.074 0.000) 2.147 5.816 ( 0.108 0.062 0.000) 0.125 5.919 ( 2.762 1.594 0.000) 3.189 5.924 ( 0.489 0.283 0.000) 0.565 5.937 ( -1.497 -0.864 0.000) 1.729 5.965 ( -4.783 -2.762 0.000) 5.523 6.005 ( 3.385 1.954 0.000) 3.908 6.113 ( 2.093 1.209 0.000) 2.417 6.171 ( 0.707 0.408 0.000) 0.817 6.201 ( 4.401 2.541 0.000) 5.081 6.358 ( -0.496 -0.286 0.000) 0.573 6.479 ( 0.089 0.051 0.000) 0.103 6.481 ( -4.065 -2.347 0.000) 4.693 6.517 ( 10.072 5.815 0.000) 11.630 6.590 ( -3.972 -2.293 0.000) 4.586 6.738 ( 3.607 2.082 0.000) 4.165 6.747 ( -2.621 -1.513 0.000) 3.026 6.861 ( 4.459 2.574 0.000) 5.149 6.873 ( -0.860 -0.496 0.000) 0.993 7.029 ( -1.332 -0.769 0.000) 1.538 7.320 ( 5.640 3.256 0.000) 6.513 7.446 ( -4.400 -2.540 0.000) 5.081 7.480 ( -0.539 -0.311 0.000) 0.622 7.945 ( 2.574 1.486 0.000) 2.973 7.982 ( -10.256 -5.921 0.000) 11.843 8.024 ( 0.459 0.265 0.000) 0.530 8.257 ( -7.349 -4.243 0.000) 8.486 8.303 ( -2.353 -1.358 0.000) 2.717 8.421 ( 2.378 1.373 0.000) 2.746 8.529 ( 0.805 0.465 0.000) 0.930 8.793 ( 0.623 0.359 0.000) 0.719 8.837 ( 2.103 1.214 0.000) 2.429 8.903 ( 1.472 0.850 0.000) 1.700 8.932 ( 9.027 5.212 0.000) 10.424 9.006 ( 4.688 2.707 0.000) 5.413 9.053 ( -4.392 -2.535 0.000) 5.071 9.080 ( -3.151 -1.819 0.000) 3.639 9.116 ( -0.989 -0.571 0.000) 1.142 9.168 ( -0.777 -0.449 0.000) 0.897 9.296 ( 2.724 1.573 0.000) 3.146 9.336 ( 4.107 2.371 0.000) 4.743 9.384 ( 5.497 3.174 0.000) 6.348 9.764 ( -15.896 -9.178 0.000) 18.355 9.800 ( -8.561 -4.943 0.000) 9.886 10.149 ( -4.363 -2.519 0.000) 5.038 10.285 ( -2.367 -1.367 0.000) 2.734 10.471 ( 1.608 0.929 0.000) 1.857 10.531 ( 1.836 1.060 0.000) 2.120 10.603 ( 4.412 2.548 0.000) 5.095 10.765 ( 5.484 3.166 0.000) 6.333 12.166 ( -4.197 -2.423 0.000) 4.847 12.323 ( -0.238 -0.137 0.000) 0.275 12.357 ( -1.289 -0.744 0.000) 1.489 12.395 ( 0.363 0.210 0.000) 0.419 12.616 ( -1.391 -0.803 0.000) 1.606 12.630 ( -0.869 -0.502 0.000) 1.003 12.687 ( 0.977 0.564 0.000) 1.128 12.757 ( 1.057 0.610 0.000) 1.221 12.929 ( -0.176 -0.102 0.000) 0.203 13.265 ( -0.212 -0.122 0.000) 0.245 13.310 ( 0.717 0.414 0.000) 0.828 13.358 ( 2.345 1.354 0.000) 2.708 13.976 ( -1.269 -0.732 0.000) 1.465 13.990 ( -5.288 -3.053 0.000) 6.106 14.090 ( 1.221 0.705 0.000) 1.410 14.119 ( -0.024 -0.014 0.000) 0.028 14.147 ( 0.181 0.104 0.000) 0.209 14.218 ( 0.397 0.229 0.000) 0.458 14.281 ( 4.778 2.759 0.000) 5.517 14.380 ( 3.137 1.811 0.000) 3.622 14.455 ( -1.830 -1.056 0.000) 2.113 14.656 ( -0.773 -0.446 0.000) 0.892 14.687 ( -0.876 -0.506 0.000) 1.011 14.865 ( -0.468 -0.270 0.000) 0.541 14.960 ( -0.991 -0.572 0.000) 1.145 14.972 ( 0.642 0.371 0.000) 0.741 15.027 ( -0.244 -0.141 0.000) 0.282 15.146 ( -1.726 -0.997 0.000) 1.993 15.192 ( -0.266 -0.153 0.000) 0.307 15.223 ( 0.018 0.011 0.000) 0.021 15.288 ( -1.960 -1.132 0.000) 2.263 15.312 ( 0.342 0.198 0.000) 0.395 15.439 ( 3.157 1.823 0.000) 3.646 15.440 ( 5.207 3.006 0.000) 6.012 15.557 ( 1.770 1.022 0.000) 2.044 15.592 ( -0.082 -0.047 0.000) 0.095 19.536 ( -3.729 -2.153 0.000) 4.306 19.797 ( 2.097 1.211 0.000) 2.421 19.874 ( -0.182 -0.105 0.000) 0.211 19.880 ( -1.436 -0.829 0.000) 1.658 19.931 ( 0.933 0.539 0.000) 1.078 20.045 ( 0.038 0.022 0.000) 0.044 25.224 ( -2.410 -1.392 0.000) 2.783 25.296 ( -3.300 -1.905 0.000) 3.810 25.487 ( 0.251 0.145 0.000) 0.290 25.594 ( 1.938 1.119 0.000) 2.238 25.602 ( 5.560 3.210 0.000) 6.420 25.956 ( -7.825 -4.518 0.000) 9.035 27.136 ( -0.284 -0.164 0.000) 0.327 27.150 ( -3.172 -1.831 0.000) 3.663 27.253 ( 3.756 2.169 0.000) 4.337 27.264 ( -3.392 -1.959 0.000) 3.917 27.312 ( 0.668 0.386 0.000) 0.771 27.314 ( 2.880 1.663 0.000) 3.325 27.345 ( 0.229 0.132 0.000) 0.264 27.351 ( 2.630 1.519 0.000) 3.037 27.384 ( 0.134 0.077 0.000) 0.155 27.414 ( -2.763 -1.595 0.000) 3.191 27.487 ( -4.036 -2.330 0.000) 4.661 27.570 ( 0.805 0.465 0.000) 0.929 27.602 ( -6.088 -3.515 0.000) 7.030 27.637 ( 3.077 1.777 0.000) 3.553 27.700 ( 1.256 0.725 0.000) 1.450 27.732 ( 1.918 1.107 0.000) 2.215 27.781 ( 8.296 4.790 0.000) 9.579 27.835 ( 2.728 1.575 0.000) 3.150 27.882 ( 2.680 1.547 0.000) 3.094 27.885 ( 3.330 1.922 0.000) 3.845 27.941 ( 8.450 4.878 0.000) 9.757 27.983 ( 3.654 2.110 0.000) 4.219 28.033 ( 2.819 1.628 0.000) 3.255 28.125 ( -0.288 -0.166 0.000) 0.333 28.240 ( 1.222 0.706 0.000) 1.411 28.245 ( 1.556 0.899 0.000) 1.797 28.280 ( 0.755 0.436 0.000) 0.872 28.320 ( -1.503 -0.868 0.000) 1.735 28.352 ( 4.706 2.717 0.000) 5.434 28.645 ( -4.676 -2.700 0.000) 5.400 29.802 ( -2.026 -1.170 0.000) 2.339 30.130 ( -6.384 -3.686 0.000) 7.371 30.382 ( -8.620 -4.977 0.000) 9.954 30.476 ( 4.874 2.814 0.000) 5.628 30.766 ( -6.711 -3.875 0.000) 7.750 30.805 ( -4.536 -2.619 0.000) 5.237 ======================= Grid point 3 (4/14) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 0.000 0.000 0.000) 0.000 1.874 ( -0.000 -0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.083 ( -0.000 -0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.668 ( -0.000 -0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.766 ( -0.000 -0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 2.974 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.171 ( -0.000 -0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.262 ( -0.000 -0.000 0.000) 0.000 3.286 ( -0.000 -0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.412 ( -0.000 -0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.585 ( -0.000 -0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 3.969 ( -0.000 -0.000 0.000) 0.000 3.975 ( 0.000 0.000 0.000) 0.000 3.977 ( -0.000 -0.000 0.000) 0.000 3.979 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.085 ( -0.000 -0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 4.189 ( 0.000 0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.292 ( 0.000 0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 4.359 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.558 ( -0.000 -0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.646 ( -0.000 -0.000 0.000) 0.000 4.659 ( -0.000 -0.000 0.000) 0.000 4.688 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 4.863 ( 0.000 0.000 0.000) 0.000 4.919 ( -0.000 -0.000 0.000) 0.000 5.007 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.193 ( 0.000 0.000 0.000) 0.000 5.221 ( -0.000 -0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.506 ( 0.000 0.000 0.000) 0.000 5.526 ( 0.000 0.000 0.000) 0.000 5.543 ( 0.000 0.000 0.000) 0.000 5.552 ( 0.000 0.000 0.000) 0.000 5.555 ( 0.000 0.000 0.000) 0.000 5.746 ( 0.000 0.000 0.000) 0.000 5.755 ( 0.000 0.000 0.000) 0.000 5.793 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 5.832 ( 0.000 0.000 0.000) 0.000 5.880 ( -0.000 -0.000 0.000) 0.000 5.930 ( 0.000 0.000 0.000) 0.000 5.933 ( 0.000 0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 6.040 ( 0.000 0.000 0.000) 0.000 6.145 ( 0.000 0.000 0.000) 0.000 6.177 ( 0.000 0.000 0.000) 0.000 6.291 ( 0.000 0.000 0.000) 0.000 6.309 ( -0.000 -0.000 0.000) 0.000 6.420 ( 0.000 0.000 0.000) 0.000 6.496 ( 0.000 0.000 0.000) 0.000 6.524 ( 0.000 0.000 0.000) 0.000 6.678 ( 0.000 0.000 0.000) 0.000 6.687 ( 0.000 0.000 0.000) 0.000 6.802 ( 0.000 0.000 0.000) 0.000 6.832 ( -0.000 -0.000 0.000) 0.000 6.914 ( 0.000 0.000 0.000) 0.000 7.027 ( 0.000 0.000 0.000) 0.000 7.385 ( 0.000 0.000 0.000) 0.000 7.430 ( 0.000 0.000 0.000) 0.000 7.490 ( 0.000 0.000 0.000) 0.000 7.818 ( 0.000 0.000 0.000) 0.000 7.973 ( 0.000 0.000 0.000) 0.000 8.101 ( 0.000 0.000 0.000) 0.000 8.102 ( -0.000 -0.000 0.000) 0.000 8.274 ( 0.000 0.000 0.000) 0.000 8.453 ( 0.000 0.000 0.000) 0.000 8.537 ( 0.000 0.000 0.000) 0.000 8.802 ( 0.000 0.000 0.000) 0.000 8.846 ( 0.000 0.000 0.000) 0.000 8.937 ( -0.000 -0.000 0.000) 0.000 8.972 ( 0.000 0.000 0.000) 0.000 9.057 ( 0.000 0.000 0.000) 0.000 9.069 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.109 ( 0.000 0.000 0.000) 0.000 9.150 ( 0.000 0.000 0.000) 0.000 9.346 ( 0.000 0.000 0.000) 0.000 9.398 ( 0.000 0.000 0.000) 0.000 9.450 ( 0.000 0.000 0.000) 0.000 9.487 ( 0.000 0.000 0.000) 0.000 9.686 ( 0.000 0.000 0.000) 0.000 10.103 ( 0.000 0.000 0.000) 0.000 10.258 ( 0.000 0.000 0.000) 0.000 10.485 ( 0.000 0.000 0.000) 0.000 10.549 ( 0.000 0.000 0.000) 0.000 10.662 ( 0.000 0.000 0.000) 0.000 10.831 ( 0.000 0.000 0.000) 0.000 12.115 ( 0.000 0.000 0.000) 0.000 12.321 ( 0.000 0.000 0.000) 0.000 12.339 ( 0.000 0.000 0.000) 0.000 12.400 ( 0.000 0.000 0.000) 0.000 12.597 ( 0.000 0.000 0.000) 0.000 12.621 ( 0.000 0.000 0.000) 0.000 12.699 ( 0.000 0.000 0.000) 0.000 12.771 ( 0.000 0.000 0.000) 0.000 12.928 ( 0.000 0.000 0.000) 0.000 13.262 ( 0.000 0.000 0.000) 0.000 13.320 ( 0.000 0.000 0.000) 0.000 13.389 ( 0.000 0.000 0.000) 0.000 13.921 ( 0.000 0.000 0.000) 0.000 13.960 ( 0.000 0.000 0.000) 0.000 14.117 ( 0.000 0.000 0.000) 0.000 14.119 ( 0.000 0.000 0.000) 0.000 14.136 ( -0.000 -0.000 0.000) 0.000 14.220 ( 0.000 0.000 0.000) 0.000 14.385 ( -0.000 -0.000 0.000) 0.000 14.387 ( 0.000 0.000 0.000) 0.000 14.427 ( 0.000 0.000 0.000) 0.000 14.648 ( 0.000 0.000 0.000) 0.000 14.672 ( 0.000 0.000 0.000) 0.000 14.865 ( 0.000 0.000 0.000) 0.000 14.948 ( 0.000 0.000 0.000) 0.000 14.981 ( 0.000 0.000 0.000) 0.000 15.023 ( 0.000 0.000 0.000) 0.000 15.120 ( 0.000 0.000 0.000) 0.000 15.192 ( 0.000 0.000 0.000) 0.000 15.221 ( 0.000 0.000 0.000) 0.000 15.262 ( 0.000 0.000 0.000) 0.000 15.314 ( 0.000 0.000 0.000) 0.000 15.483 ( 0.000 0.000 0.000) 0.000 15.524 ( 0.000 0.000 0.000) 0.000 15.570 ( 0.000 0.000 0.000) 0.000 15.573 ( 0.000 0.000 0.000) 0.000 19.492 ( 0.000 0.000 0.000) 0.000 19.824 ( 0.000 0.000 0.000) 0.000 19.863 ( 0.000 0.000 0.000) 0.000 19.871 ( 0.000 0.000 0.000) 0.000 19.941 ( 0.000 0.000 0.000) 0.000 20.044 ( 0.000 0.000 0.000) 0.000 25.196 ( 0.000 0.000 0.000) 0.000 25.253 ( 0.000 0.000 0.000) 0.000 25.490 ( 0.000 0.000 0.000) 0.000 25.617 ( 0.000 0.000 0.000) 0.000 25.697 ( 0.000 0.000 0.000) 0.000 25.842 ( 0.000 0.000 0.000) 0.000 27.112 ( 0.000 0.000 0.000) 0.000 27.148 ( 0.000 0.000 0.000) 0.000 27.202 ( 0.000 0.000 0.000) 0.000 27.311 ( 0.000 0.000 0.000) 0.000 27.343 ( -0.000 -0.000 0.000) 0.000 27.349 ( 0.000 0.000 0.000) 0.000 27.358 ( 0.000 0.000 0.000) 0.000 27.379 ( 0.000 0.000 0.000) 0.000 27.384 ( 0.000 0.000 0.000) 0.000 27.411 ( 0.000 0.000 0.000) 0.000 27.414 ( -0.000 -0.000 0.000) 0.000 27.487 ( 0.000 0.000 0.000) 0.000 27.575 ( 0.000 0.000 0.000) 0.000 27.678 ( 0.000 0.000 0.000) 0.000 27.714 ( 0.000 0.000 0.000) 0.000 27.753 ( 0.000 0.000 0.000) 0.000 27.890 ( -0.000 -0.000 0.000) 0.000 27.891 ( 0.000 0.000 0.000) 0.000 27.896 ( 0.000 0.000 0.000) 0.000 27.914 ( -0.000 -0.000 0.000) 0.000 28.018 ( 0.000 0.000 0.000) 0.000 28.031 ( 0.000 0.000 0.000) 0.000 28.064 ( 0.000 0.000 0.000) 0.000 28.140 ( 0.000 0.000 0.000) 0.000 28.271 ( 0.000 0.000 0.000) 0.000 28.272 ( 0.000 0.000 0.000) 0.000 28.274 ( -0.000 -0.000 0.000) 0.000 28.301 ( 0.000 0.000 0.000) 0.000 28.432 ( 0.000 0.000 0.000) 0.000 28.566 ( 0.000 0.000 0.000) 0.000 29.777 ( 0.000 0.000 0.000) 0.000 30.068 ( 0.000 0.000 0.000) 0.000 30.257 ( 0.000 0.000 0.000) 0.000 30.576 ( -0.000 -0.000 0.000) 0.000 30.646 ( 0.000 0.000 0.000) 0.000 30.744 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/14) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 15.574 26.976 0.000) 31.149 1.264 ( 16.000 27.712 0.000) 32.000 1.647 ( 3.433 5.947 0.000) 6.866 1.892 ( 4.767 8.257 0.000) 9.535 1.940 ( 23.535 40.763 0.000) 47.069 2.092 ( 3.290 5.698 0.000) 6.579 2.150 ( 12.120 20.992 0.000) 24.239 2.153 ( 4.353 7.539 0.000) 8.706 2.178 ( 5.060 8.763 0.000) 10.119 2.255 ( 0.626 1.083 0.000) 1.251 2.270 ( 2.469 4.276 0.000) 4.938 2.311 ( 0.227 0.394 0.000) 0.455 2.395 ( -0.173 -0.299 0.000) 0.346 2.427 ( -0.617 -1.069 0.000) 1.235 2.473 ( 3.306 5.727 0.000) 6.613 2.549 ( -1.625 -2.815 0.000) 3.251 2.555 ( -4.048 -7.011 0.000) 8.096 2.582 ( -4.447 -7.702 0.000) 8.893 2.648 ( -3.620 -6.271 0.000) 7.241 2.666 ( -3.412 -5.910 0.000) 6.824 2.685 ( 0.251 0.434 0.000) 0.501 2.748 ( 0.095 0.164 0.000) 0.190 2.757 ( 1.990 3.447 0.000) 3.980 2.792 ( -3.478 -6.024 0.000) 6.956 2.793 ( 0.855 1.481 0.000) 1.710 2.823 ( -3.480 -6.027 0.000) 6.960 2.869 ( 1.191 2.063 0.000) 2.382 2.898 ( -4.187 -7.252 0.000) 8.374 2.949 ( 3.303 5.721 0.000) 6.606 3.037 ( 0.954 1.653 0.000) 1.908 3.047 ( 5.922 10.257 0.000) 11.844 3.132 ( 1.679 2.907 0.000) 3.357 3.132 ( 1.916 3.319 0.000) 3.832 3.239 ( -0.495 -0.857 0.000) 0.990 3.282 ( 0.956 1.655 0.000) 1.911 3.291 ( -1.003 -1.737 0.000) 2.006 3.291 ( 0.500 0.866 0.000) 1.000 3.298 ( 3.497 6.057 0.000) 6.994 3.302 ( 0.063 0.109 0.000) 0.126 3.306 ( -1.400 -2.426 0.000) 2.801 3.342 ( 1.755 3.041 0.000) 3.511 3.364 ( 0.728 1.260 0.000) 1.455 3.403 ( 0.793 1.374 0.000) 1.587 3.417 ( -0.413 -0.715 0.000) 0.825 3.463 ( -0.971 -1.682 0.000) 1.942 3.488 ( 0.212 0.367 0.000) 0.424 3.504 ( 0.439 0.760 0.000) 0.878 3.527 ( 1.190 2.061 0.000) 2.380 3.614 ( 1.105 1.914 0.000) 2.211 3.639 ( -3.738 -6.475 0.000) 7.477 3.687 ( 2.132 3.692 0.000) 4.263 3.740 ( 0.831 1.439 0.000) 1.662 3.753 ( -2.438 -4.223 0.000) 4.876 3.788 ( 2.772 4.801 0.000) 5.544 3.796 ( -1.391 -2.410 0.000) 2.782 3.858 ( 7.461 12.923 0.000) 14.922 3.870 ( -3.570 -6.183 0.000) 7.140 3.952 ( 1.575 2.728 0.000) 3.150 3.971 ( -6.065 -10.505 0.000) 12.130 4.061 ( -1.413 -2.447 0.000) 2.826 4.062 ( -1.642 -2.845 0.000) 3.285 4.087 ( -2.169 -3.757 0.000) 4.339 4.128 ( -2.762 -4.784 0.000) 5.524 4.141 ( -1.840 -3.187 0.000) 3.680 4.169 ( 2.816 4.877 0.000) 5.631 4.229 ( -0.327 -0.566 0.000) 0.654 4.247 ( 0.718 1.244 0.000) 1.436 4.288 ( -3.936 -6.818 0.000) 7.873 4.328 ( -3.544 -6.138 0.000) 7.087 4.414 ( -3.180 -5.508 0.000) 6.360 4.418 ( 0.687 1.190 0.000) 1.374 4.424 ( 2.383 4.128 0.000) 4.767 4.451 ( 0.734 1.271 0.000) 1.468 4.457 ( -6.227 -10.785 0.000) 12.453 4.512 ( -4.860 -8.418 0.000) 9.720 4.539 ( 1.891 3.276 0.000) 3.783 4.682 ( 0.727 1.259 0.000) 1.454 4.743 ( -3.825 -6.625 0.000) 7.650 4.775 ( -8.656 -14.992 0.000) 17.312 4.776 ( -2.266 -3.925 0.000) 4.532 4.853 ( -4.720 -8.175 0.000) 9.440 4.930 ( 0.183 0.317 0.000) 0.366 4.944 ( -4.652 -8.057 0.000) 9.303 4.971 ( 1.435 2.486 0.000) 2.871 4.973 ( -4.995 -8.652 0.000) 9.991 5.012 ( -1.116 -1.933 0.000) 2.232 5.018 ( -0.164 -0.284 0.000) 0.328 5.189 ( -1.202 -2.082 0.000) 2.404 5.298 ( -4.745 -8.219 0.000) 9.491 5.309 ( 3.783 6.553 0.000) 7.566 5.327 ( -4.168 -7.219 0.000) 8.335 5.332 ( -6.325 -10.955 0.000) 12.650 5.333 ( -1.101 -1.908 0.000) 2.203 5.420 ( -1.213 -2.100 0.000) 2.425 5.438 ( 4.166 7.216 0.000) 8.332 5.514 ( -0.842 -1.458 0.000) 1.684 5.624 ( 0.283 0.490 0.000) 0.566 5.729 ( 1.822 3.156 0.000) 3.644 5.744 ( 1.697 2.938 0.000) 3.393 5.791 ( 1.840 3.188 0.000) 3.681 5.817 ( 1.405 2.433 0.000) 2.810 5.854 ( -1.299 -2.250 0.000) 2.598 5.875 ( 0.186 0.323 0.000) 0.373 5.924 ( 1.221 2.115 0.000) 2.442 5.953 ( 1.751 3.032 0.000) 3.502 5.957 ( 1.057 1.831 0.000) 2.114 6.058 ( -1.775 -3.075 0.000) 3.551 6.058 ( 0.023 0.039 0.000) 0.045 6.136 ( -0.651 -1.128 0.000) 1.302 6.256 ( 3.667 6.352 0.000) 7.334 6.305 ( 3.510 6.080 0.000) 7.021 6.457 ( -2.347 -4.066 0.000) 4.695 6.480 ( 2.273 3.936 0.000) 4.545 6.482 ( -0.287 -0.498 0.000) 0.575 6.599 ( -2.279 -3.947 0.000) 4.558 6.739 ( 1.875 3.248 0.000) 3.751 6.789 ( -1.077 -1.865 0.000) 2.153 6.810 ( 2.504 4.337 0.000) 5.008 6.885 ( 1.201 2.081 0.000) 2.403 7.049 ( -0.730 -1.265 0.000) 1.461 7.284 ( 2.646 4.583 0.000) 5.292 7.491 ( -2.304 -3.991 0.000) 4.609 7.493 ( -1.249 -2.163 0.000) 2.497 7.899 ( 0.492 0.853 0.000) 0.985 8.030 ( -0.570 -0.987 0.000) 1.139 8.047 ( -5.510 -9.544 0.000) 11.020 8.319 ( -2.282 -3.953 0.000) 4.564 8.347 ( 1.043 1.807 0.000) 2.086 8.413 ( -1.668 -2.889 0.000) 3.336 8.449 ( -1.559 -2.700 0.000) 3.118 8.791 ( 0.359 0.622 0.000) 0.718 8.818 ( 1.911 3.310 0.000) 3.822 8.878 ( 4.400 7.621 0.000) 8.800 8.927 ( 1.426 2.470 0.000) 2.852 8.942 ( 2.120 3.672 0.000) 4.240 9.088 ( -2.867 -4.966 0.000) 5.734 9.088 ( -0.406 -0.703 0.000) 0.811 9.114 ( -2.189 -3.792 0.000) 4.379 9.245 ( 1.758 3.045 0.000) 3.516 9.288 ( 1.764 3.055 0.000) 3.528 9.311 ( 2.878 4.985 0.000) 5.756 9.318 ( 2.992 5.182 0.000) 5.984 9.842 ( -6.275 -10.869 0.000) 12.550 9.933 ( -3.810 -6.598 0.000) 7.619 10.060 ( -9.515 -16.480 0.000) 19.029 10.248 ( -3.403 -5.894 0.000) 6.806 10.488 ( 4.309 7.464 0.000) 8.619 10.579 ( 1.572 2.723 0.000) 3.145 10.610 ( 3.853 6.674 0.000) 7.707 10.705 ( 3.006 5.206 0.000) 6.011 12.218 ( -2.298 -3.980 0.000) 4.595 12.287 ( -1.074 -1.860 0.000) 2.148 12.368 ( -0.580 -1.004 0.000) 1.159 12.393 ( 0.043 0.075 0.000) 0.086 12.629 ( -0.459 -0.795 0.000) 0.918 12.633 ( -0.934 -1.618 0.000) 1.868 12.679 ( 0.545 0.944 0.000) 1.090 12.760 ( 1.007 1.745 0.000) 2.015 12.931 ( -0.132 -0.228 0.000) 0.263 13.269 ( 0.124 0.215 0.000) 0.249 13.319 ( 0.574 0.995 0.000) 1.149 13.327 ( 0.984 1.704 0.000) 1.968 13.958 ( -2.904 -5.031 0.000) 5.809 14.045 ( -0.468 -0.810 0.000) 0.935 14.084 ( -0.853 -1.477 0.000) 1.706 14.131 ( -0.388 -0.672 0.000) 0.776 14.147 ( 1.110 1.923 0.000) 2.221 14.186 ( 1.975 3.422 0.000) 3.951 14.303 ( 2.861 4.955 0.000) 5.721 14.324 ( -0.283 -0.490 0.000) 0.566 14.475 ( 0.066 0.114 0.000) 0.132 14.660 ( -0.687 -1.190 0.000) 1.374 14.690 ( -0.525 -0.910 0.000) 1.050 14.880 ( -0.115 -0.199 0.000) 0.230 14.966 ( 0.502 0.869 0.000) 1.004 14.976 ( -0.978 -1.693 0.000) 1.955 14.991 ( -1.303 -2.257 0.000) 2.606 15.184 ( 0.869 1.506 0.000) 1.739 15.213 ( -0.476 -0.825 0.000) 0.953 15.228 ( 1.328 2.301 0.000) 2.657 15.288 ( -2.590 -4.486 0.000) 5.180 15.309 ( 0.280 0.485 0.000) 0.560 15.365 ( 1.647 2.853 0.000) 3.294 15.425 ( 2.267 3.927 0.000) 4.534 15.567 ( 2.088 3.616 0.000) 4.175 15.580 ( -0.021 -0.036 0.000) 0.041 19.559 ( -2.727 -4.723 0.000) 5.453 19.781 ( 1.362 2.358 0.000) 2.723 19.886 ( -0.705 -1.221 0.000) 1.410 19.895 ( -0.465 -0.805 0.000) 0.930 19.913 ( 0.955 1.654 0.000) 1.910 20.044 ( 0.013 0.023 0.000) 0.027 25.201 ( -3.241 -5.614 0.000) 6.483 25.403 ( 1.507 2.610 0.000) 3.013 25.438 ( -0.889 -1.540 0.000) 1.779 25.556 ( 1.084 1.877 0.000) 2.167 25.595 ( 2.430 4.210 0.000) 4.861 26.005 ( -5.175 -8.964 0.000) 10.350 27.161 ( -0.462 -0.800 0.000) 0.923 27.168 ( -2.388 -4.137 0.000) 4.776 27.185 ( 0.141 0.244 0.000) 0.282 27.227 ( 0.029 0.050 0.000) 0.058 27.279 ( -1.163 -2.014 0.000) 2.326 27.312 ( -1.066 -1.846 0.000) 2.132 27.347 ( 0.445 0.770 0.000) 0.889 27.355 ( 0.719 1.245 0.000) 1.437 27.427 ( 1.440 2.495 0.000) 2.881 27.498 ( 0.674 1.167 0.000) 1.348 27.533 ( -1.382 -2.394 0.000) 2.764 27.548 ( 0.181 0.314 0.000) 0.362 27.582 ( 2.724 4.719 0.000) 5.449 27.628 ( 1.066 1.846 0.000) 2.131 27.705 ( -2.413 -4.180 0.000) 4.827 27.707 ( 1.505 2.606 0.000) 3.009 27.764 ( 4.170 7.223 0.000) 8.341 27.824 ( 2.370 4.105 0.000) 4.740 27.853 ( 1.051 1.821 0.000) 2.103 27.865 ( 6.487 11.236 0.000) 12.974 27.884 ( 3.544 6.139 0.000) 7.088 27.957 ( 1.747 3.026 0.000) 3.494 27.996 ( 1.976 3.423 0.000) 3.952 28.128 ( -1.023 -1.771 0.000) 2.045 28.230 ( 0.349 0.605 0.000) 0.699 28.234 ( 0.598 1.035 0.000) 1.196 28.291 ( 1.308 2.266 0.000) 2.617 28.311 ( 1.631 2.824 0.000) 3.261 28.330 ( -0.520 -0.901 0.000) 1.040 28.672 ( -2.560 -4.434 0.000) 5.120 29.815 ( -1.300 -2.252 0.000) 2.600 30.174 ( -4.630 -8.020 0.000) 9.260 30.432 ( -5.201 -9.008 0.000) 10.402 30.448 ( 2.504 4.337 0.000) 5.007 30.807 ( -3.776 -6.540 0.000) 7.551 30.830 ( -2.965 -5.136 0.000) 5.931 ======================= Grid point 9 (6/14) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 15.963 20.842 0.000) 26.253 1.662 ( 11.171 1.725 0.000) 11.303 1.863 ( 12.489 5.984 0.000) 13.849 1.988 ( 2.131 3.977 0.000) 4.512 2.030 ( -13.149 -4.896 0.000) 14.031 2.133 ( -8.401 -13.358 0.000) 15.780 2.193 ( 1.747 -3.548 0.000) 3.955 2.200 ( -9.852 1.422 0.000) 9.954 2.243 ( 1.516 0.629 0.000) 1.641 2.283 ( 3.692 -4.196 0.000) 5.589 2.300 ( 2.674 -5.037 0.000) 5.703 2.383 ( -1.307 -4.419 0.000) 4.608 2.424 ( 6.216 3.411 0.000) 7.090 2.456 ( 0.525 1.387 0.000) 1.483 2.489 ( -0.463 1.086 0.000) 1.181 2.548 ( 1.139 2.316 0.000) 2.581 2.553 ( 0.886 0.544 0.000) 1.040 2.555 ( -0.308 5.398 0.000) 5.406 2.687 ( 0.560 2.615 0.000) 2.674 2.702 ( 0.238 -3.473 0.000) 3.481 2.710 ( -1.012 1.980 0.000) 2.223 2.724 ( -1.793 -0.143 0.000) 1.799 2.735 ( -3.482 -4.669 0.000) 5.825 2.749 ( 4.360 4.136 0.000) 6.010 2.813 ( -0.426 1.476 0.000) 1.537 2.822 ( 1.303 0.362 0.000) 1.352 2.858 ( -6.781 7.124 0.000) 9.835 2.935 ( 14.350 26.077 0.000) 29.765 3.082 ( 1.453 3.545 0.000) 3.831 3.183 ( 0.605 3.597 0.000) 3.648 3.200 ( 6.217 6.283 0.000) 8.839 3.214 ( -0.694 0.628 0.000) 0.936 3.221 ( 6.967 5.781 0.000) 9.053 3.240 ( 0.399 2.520 0.000) 2.551 3.289 ( -0.578 -0.465 0.000) 0.742 3.293 ( 2.204 2.058 0.000) 3.016 3.295 ( 0.055 -0.194 0.000) 0.201 3.321 ( 0.014 4.752 0.000) 4.752 3.330 ( 2.847 0.972 0.000) 3.009 3.370 ( -1.057 1.063 0.000) 1.499 3.385 ( 0.032 0.235 0.000) 0.237 3.418 ( 1.672 -0.638 0.000) 1.789 3.427 ( 0.223 2.688 0.000) 2.697 3.452 ( 4.489 1.507 0.000) 4.735 3.476 ( -3.291 4.069 0.000) 5.233 3.497 ( 3.643 2.612 0.000) 4.483 3.532 ( 2.246 2.233 0.000) 3.167 3.533 ( 2.127 1.339 0.000) 2.514 3.580 ( 0.616 -1.951 0.000) 2.046 3.636 ( -0.722 2.357 0.000) 2.465 3.652 ( -10.794 -2.041 0.000) 10.985 3.666 ( -3.394 2.972 0.000) 4.512 3.703 ( -5.928 -9.156 0.000) 10.907 3.746 ( 3.875 -7.657 0.000) 8.581 3.813 ( 1.012 0.746 0.000) 1.257 3.829 ( 10.667 -2.396 0.000) 10.933 3.873 ( -12.036 -2.227 0.000) 12.240 3.918 ( -0.217 -7.837 0.000) 7.840 3.940 ( -2.022 -1.343 0.000) 2.427 3.996 ( -4.708 0.311 0.000) 4.718 4.016 ( -0.638 -0.337 0.000) 0.721 4.035 ( 1.903 -6.184 0.000) 6.470 4.042 ( -2.573 -3.221 0.000) 4.123 4.109 ( 0.235 -1.047 0.000) 1.073 4.201 ( -8.126 -3.227 0.000) 8.744 4.210 ( -1.044 0.670 0.000) 1.241 4.239 ( -3.138 1.072 0.000) 3.316 4.254 ( 0.198 2.643 0.000) 2.651 4.263 ( 2.039 2.875 0.000) 3.525 4.316 ( -0.346 -0.167 0.000) 0.384 4.360 ( 6.772 3.190 0.000) 7.486 4.400 ( 0.342 -5.953 0.000) 5.962 4.412 ( -2.151 -2.799 0.000) 3.530 4.437 ( -2.702 5.069 0.000) 5.744 4.489 ( -3.371 -0.048 0.000) 3.372 4.552 ( -2.799 -6.445 0.000) 7.027 4.615 ( -5.150 -9.345 0.000) 10.670 4.630 ( 6.476 3.072 0.000) 7.167 4.648 ( 4.381 -9.036 0.000) 10.042 4.706 ( 0.711 2.961 0.000) 3.045 4.749 ( -4.867 1.147 0.000) 5.000 4.836 ( -4.697 3.317 0.000) 5.750 4.860 ( 0.909 -1.736 0.000) 1.960 4.930 ( -3.843 0.716 0.000) 3.909 4.947 ( 0.006 -7.881 0.000) 7.881 4.982 ( -9.019 -2.947 0.000) 9.489 5.020 ( 0.220 0.281 0.000) 0.357 5.063 ( 1.112 -5.260 0.000) 5.376 5.075 ( -5.421 -9.306 0.000) 10.770 5.153 ( -1.265 -6.810 0.000) 6.926 5.219 ( 1.300 -3.442 0.000) 3.679 5.309 ( 3.025 -8.582 0.000) 9.100 5.397 ( 1.691 -4.240 0.000) 4.565 5.467 ( 1.560 -6.438 0.000) 6.624 5.474 ( 2.421 6.781 0.000) 7.200 5.572 ( 3.032 6.007 0.000) 6.729 5.671 ( -1.236 7.579 0.000) 7.679 5.757 ( -4.531 -2.812 0.000) 5.333 5.775 ( -1.209 2.967 0.000) 3.204 5.805 ( 2.442 2.848 0.000) 3.752 5.849 ( -0.701 2.469 0.000) 2.567 5.873 ( 2.480 3.199 0.000) 4.047 5.876 ( -0.013 -2.106 0.000) 2.106 5.925 ( -1.677 -0.007 0.000) 1.677 5.934 ( -2.408 -0.062 0.000) 2.409 5.981 ( -2.733 0.250 0.000) 2.744 6.005 ( 2.160 -1.093 0.000) 2.421 6.084 ( 4.428 -6.804 0.000) 8.118 6.138 ( 1.186 1.091 0.000) 1.611 6.292 ( -0.250 -0.400 0.000) 0.471 6.360 ( 1.689 -3.013 0.000) 3.454 6.411 ( -3.096 4.746 0.000) 5.666 6.480 ( 0.698 -0.202 0.000) 0.727 6.524 ( -1.600 -3.446 0.000) 3.799 6.638 ( 5.468 5.147 0.000) 7.510 6.735 ( -2.914 -0.729 0.000) 3.003 6.798 ( 1.404 2.850 0.000) 3.177 6.842 ( -0.789 -1.339 0.000) 1.554 6.911 ( 0.879 1.578 0.000) 1.806 7.089 ( -0.235 7.132 0.000) 7.136 7.383 ( -1.521 -3.135 0.000) 3.485 7.430 ( 3.514 6.623 0.000) 7.497 7.505 ( 0.333 2.393 0.000) 2.416 7.824 ( -5.560 -9.453 0.000) 10.967 7.918 ( 1.559 -3.966 0.000) 4.262 8.077 ( 3.217 5.687 0.000) 6.534 8.219 ( -9.002 0.438 0.000) 9.013 8.301 ( -2.730 0.631 0.000) 2.802 8.406 ( 2.822 -2.771 0.000) 3.955 8.435 ( 4.934 -8.777 0.000) 10.069 8.801 ( 0.172 0.229 0.000) 0.286 8.844 ( 0.050 -0.430 0.000) 0.433 8.930 ( -0.600 -0.339 0.000) 0.690 8.997 ( -0.587 -0.006 0.000) 0.587 9.034 ( 1.793 0.007 0.000) 1.793 9.067 ( 0.483 3.384 0.000) 3.418 9.072 ( -0.382 -1.787 0.000) 1.827 9.094 ( 6.114 8.323 0.000) 10.328 9.275 ( -3.559 7.166 0.000) 8.001 9.349 ( 1.435 3.299 0.000) 3.598 9.416 ( 3.750 0.134 0.000) 3.753 9.418 ( 2.103 6.211 0.000) 6.558 9.581 ( -13.061 -9.295 0.000) 16.031 9.702 ( -7.226 -5.370 0.000) 9.003 9.912 ( 6.845 -16.374 0.000) 17.748 10.169 ( 1.611 -6.921 0.000) 7.106 10.565 ( -3.079 6.547 0.000) 7.235 10.642 ( 3.027 1.547 0.000) 3.399 10.685 ( -3.247 8.207 0.000) 8.826 10.804 ( 3.445 0.885 0.000) 3.557 12.148 ( -2.927 0.687 0.000) 3.007 12.269 ( 2.078 -4.239 0.000) 4.721 12.350 ( -0.856 0.302 0.000) 0.908 12.392 ( 0.384 -0.843 0.000) 0.926 12.606 ( -0.873 -0.152 0.000) 0.886 12.619 ( -0.009 -0.585 0.000) 0.585 12.695 ( 0.448 0.248 0.000) 0.512 12.788 ( -0.089 1.958 0.000) 1.960 12.929 ( -0.050 0.112 0.000) 0.123 13.276 ( -0.412 1.312 0.000) 1.375 13.326 ( -0.259 0.660 0.000) 0.709 13.366 ( 1.890 -0.396 0.000) 1.931 13.859 ( -0.661 -5.870 0.000) 5.907 14.023 ( -2.058 1.910 0.000) 2.807 14.083 ( 1.273 -1.304 0.000) 1.823 14.136 ( 0.330 1.642 0.000) 1.675 14.165 ( -1.182 1.228 0.000) 1.705 14.222 ( -0.049 0.335 0.000) 0.338 14.346 ( 2.580 2.317 0.000) 3.467 14.390 ( 1.649 0.605 0.000) 1.756 14.457 ( -1.711 0.697 0.000) 1.848 14.646 ( 0.002 -0.493 0.000) 0.493 14.667 ( -0.474 -1.412 0.000) 1.490 14.889 ( -0.961 2.654 0.000) 2.823 14.945 ( -0.289 -0.865 0.000) 0.912 14.966 ( 1.704 -3.367 0.000) 3.773 14.986 ( 0.139 0.475 0.000) 0.495 15.181 ( -1.848 -0.198 0.000) 1.858 15.193 ( 0.001 -1.585 0.000) 1.585 15.206 ( -2.055 1.614 0.000) 2.613 15.276 ( 0.337 0.860 0.000) 0.923 15.313 ( 0.063 -0.044 0.000) 0.077 15.443 ( 4.853 -0.177 0.000) 4.856 15.500 ( 0.852 3.473 0.000) 3.576 15.558 ( -0.393 -2.265 0.000) 2.299 15.604 ( -0.443 1.042 0.000) 1.132 19.490 ( -1.046 -2.084 0.000) 2.332 19.826 ( 1.037 1.780 0.000) 2.060 19.862 ( -0.382 -0.840 0.000) 0.923 19.875 ( -0.882 -0.465 0.000) 0.997 19.949 ( 0.585 1.845 0.000) 1.936 20.034 ( -0.032 -1.336 0.000) 1.337 25.116 ( 0.204 -5.409 0.000) 5.413 25.377 ( -4.791 5.313 0.000) 7.154 25.479 ( 1.834 0.266 0.000) 1.854 25.589 ( 2.064 -1.161 0.000) 2.368 25.682 ( 2.981 3.896 0.000) 4.906 25.854 ( -3.913 -5.502 0.000) 6.751 27.105 ( -0.802 -2.337 0.000) 2.471 27.137 ( -0.179 -0.949 0.000) 0.965 27.211 ( 1.286 -0.362 0.000) 1.336 27.245 ( 1.987 -1.163 0.000) 2.303 27.263 ( 1.419 -2.213 0.000) 2.629 27.285 ( 0.724 -3.359 0.000) 3.436 27.311 ( -1.066 -2.090 0.000) 2.346 27.411 ( 3.843 0.434 0.000) 3.867 27.459 ( -1.597 4.889 0.000) 5.143 27.483 ( -3.690 3.920 0.000) 5.384 27.495 ( -2.869 3.991 0.000) 4.915 27.564 ( 1.033 -0.782 0.000) 1.296 27.579 ( -6.986 -1.046 0.000) 7.064 27.674 ( 2.098 2.714 0.000) 3.430 27.703 ( 2.109 1.613 0.000) 2.655 27.753 ( 1.072 0.925 0.000) 1.416 27.869 ( 1.243 -0.781 0.000) 1.468 27.884 ( 2.672 4.285 0.000) 5.050 27.899 ( 1.614 2.508 0.000) 2.982 27.941 ( -2.243 2.985 0.000) 3.733 28.008 ( 2.231 1.974 0.000) 2.979 28.022 ( 3.599 -1.086 0.000) 3.759 28.055 ( 0.056 3.141 0.000) 3.141 28.123 ( 1.444 -0.185 0.000) 1.456 28.248 ( 1.283 0.125 0.000) 1.289 28.257 ( 0.912 0.657 0.000) 1.124 28.291 ( -1.431 -1.308 0.000) 1.939 28.328 ( -0.359 3.030 0.000) 3.051 28.398 ( 3.704 1.444 0.000) 3.976 28.578 ( -2.865 -3.586 0.000) 4.590 29.780 ( -0.718 -0.836 0.000) 1.102 30.076 ( -1.004 -0.787 0.000) 1.276 30.254 ( -4.123 -7.504 0.000) 8.562 30.549 ( 4.072 4.429 0.000) 6.016 30.678 ( -4.648 -4.398 0.000) 6.399 30.733 ( -1.569 -4.438 0.000) 4.707 ======================= Grid point 15 (7/14) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -0.000 -0.000 0.000) 0.000 1.901 ( -6.736 -11.667 0.000) 13.472 1.901 ( 6.736 11.667 0.000) 13.472 1.940 ( -2.222 -3.849 0.000) 4.444 1.940 ( 2.222 3.849 0.000) 4.444 2.008 ( -0.000 -0.000 0.000) 0.000 2.120 ( -0.000 -0.000 0.000) 0.000 2.120 ( -0.000 -0.000 0.000) 0.000 2.282 ( -0.183 -0.317 0.000) 0.366 2.282 ( 0.183 0.317 0.000) 0.366 2.333 ( -0.000 -0.000 0.000) 0.000 2.344 ( -5.485 -9.501 0.000) 10.970 2.344 ( 5.485 9.501 0.000) 10.970 2.480 ( -0.000 -0.000 0.000) 0.000 2.541 ( -1.530 -2.649 0.000) 3.059 2.541 ( 1.530 2.649 0.000) 3.059 2.600 ( -2.080 -3.603 0.000) 4.160 2.600 ( 2.080 3.603 0.000) 4.160 2.654 ( -2.178 -3.773 0.000) 4.357 2.654 ( 2.178 3.773 0.000) 4.357 2.683 ( -0.000 -0.000 0.000) 0.000 2.702 ( -0.000 -0.000 0.000) 0.000 2.803 ( -1.902 -3.294 0.000) 3.804 2.803 ( 1.902 3.294 0.000) 3.804 2.814 ( -0.000 -0.000 0.000) 0.000 2.878 ( -2.502 -4.333 0.000) 5.004 2.878 ( 2.502 4.333 0.000) 5.004 3.208 ( -0.759 -1.315 0.000) 1.518 3.208 ( 0.759 1.315 0.000) 1.518 3.221 ( -1.582 -2.740 0.000) 3.164 3.221 ( 1.582 2.740 0.000) 3.164 3.249 ( -0.000 -0.000 0.000) 0.000 3.281 ( -0.000 -0.000 0.000) 0.000 3.287 ( -1.159 -2.007 0.000) 2.318 3.287 ( 1.159 2.007 0.000) 2.318 3.306 ( -0.000 -0.000 0.000) 0.000 3.319 ( -0.000 -0.000 0.000) 0.000 3.330 ( -0.000 -0.000 0.000) 0.000 3.378 ( -2.151 -3.725 0.000) 4.302 3.378 ( 2.151 3.725 0.000) 4.302 3.393 ( -1.931 -3.345 0.000) 3.862 3.393 ( 1.931 3.345 0.000) 3.862 3.488 ( 0.000 0.000 0.000) 0.000 3.498 ( -2.436 -4.219 0.000) 4.871 3.498 ( 2.436 4.219 0.000) 4.871 3.522 ( -2.274 -3.939 0.000) 4.548 3.522 ( 2.274 3.939 0.000) 4.548 3.596 ( -0.000 -0.000 0.000) 0.000 3.659 ( -0.000 -0.000 0.000) 0.000 3.678 ( -3.485 -6.036 0.000) 6.970 3.678 ( 3.485 6.036 0.000) 6.970 3.680 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.688 ( -4.359 -7.551 0.000) 8.719 3.688 ( 4.359 7.551 0.000) 8.719 3.757 ( -2.878 -4.985 0.000) 5.757 3.757 ( 2.878 4.985 0.000) 5.757 3.844 ( -0.000 -0.000 0.000) 0.000 3.925 ( 0.000 0.000 0.000) 0.000 3.978 ( -0.928 -1.607 0.000) 1.855 3.978 ( 0.928 1.607 0.000) 1.855 4.053 ( -2.243 -3.884 0.000) 4.485 4.053 ( 2.243 3.884 0.000) 4.485 4.092 ( -4.135 -7.162 0.000) 8.270 4.092 ( 4.135 7.162 0.000) 8.270 4.223 ( -1.380 -2.391 0.000) 2.761 4.223 ( 1.380 2.391 0.000) 2.761 4.265 ( -0.000 -0.000 0.000) 0.000 4.302 ( -1.757 -3.043 0.000) 3.514 4.302 ( 1.757 3.043 0.000) 3.514 4.358 ( -2.878 -4.985 0.000) 5.756 4.358 ( 2.878 4.985 0.000) 5.756 4.456 ( -0.000 -0.000 0.000) 0.000 4.485 ( -0.000 -0.000 0.000) 0.000 4.494 ( -0.000 -0.000 0.000) 0.000 4.497 ( -0.000 -0.000 0.000) 0.000 4.515 ( -1.345 -2.330 0.000) 2.691 4.515 ( 1.345 2.330 0.000) 2.691 4.617 ( -0.000 -0.000 0.000) 0.000 4.823 ( -2.384 -4.129 0.000) 4.768 4.823 ( 2.384 4.129 0.000) 4.768 4.829 ( -2.840 -4.918 0.000) 5.679 4.829 ( 2.840 4.918 0.000) 5.679 4.847 ( -0.000 -0.000 0.000) 0.000 4.912 ( -0.000 -0.000 0.000) 0.000 4.936 ( -0.000 -0.000 0.000) 0.000 4.991 ( -0.810 -1.404 0.000) 1.621 4.991 ( 0.810 1.404 0.000) 1.621 5.028 ( -0.000 -0.000 0.000) 0.000 5.121 ( -1.664 -2.883 0.000) 3.329 5.121 ( 1.664 2.883 0.000) 3.329 5.166 ( -0.000 -0.000 0.000) 0.000 5.380 ( -1.007 -1.745 0.000) 2.015 5.380 ( 1.007 1.745 0.000) 2.015 5.619 ( -2.167 -3.753 0.000) 4.333 5.619 ( 2.167 3.753 0.000) 4.333 5.699 ( 0.000 0.000 0.000) 0.000 5.783 ( -0.000 -0.000 0.000) 0.000 5.829 ( -1.014 -1.755 0.000) 2.027 5.829 ( 1.014 1.755 0.000) 2.027 5.840 ( -0.000 -0.000 0.000) 0.000 5.867 ( -0.000 -0.000 0.000) 0.000 5.900 ( -1.344 -2.328 0.000) 2.688 5.900 ( 1.344 2.328 0.000) 2.688 5.973 ( -1.279 -2.215 0.000) 2.558 5.973 ( 1.279 2.215 0.000) 2.558 5.985 ( -0.707 -1.225 0.000) 1.415 5.985 ( 0.707 1.225 0.000) 1.415 6.195 ( -2.484 -4.302 0.000) 4.967 6.195 ( 2.484 4.302 0.000) 4.967 6.352 ( -0.000 -0.000 0.000) 0.000 6.480 ( -0.420 -0.727 0.000) 0.840 6.480 ( 0.420 0.727 0.000) 0.840 6.481 ( -0.000 -0.000 0.000) 0.000 6.711 ( -1.094 -1.896 0.000) 2.189 6.711 ( 1.094 1.896 0.000) 2.189 6.827 ( -0.170 -0.295 0.000) 0.341 6.827 ( 0.170 0.295 0.000) 0.341 6.928 ( -0.000 -0.000 0.000) 0.000 7.258 ( -4.348 -7.532 0.000) 8.697 7.258 ( 4.348 7.532 0.000) 8.697 7.535 ( -0.000 -0.000 0.000) 0.000 7.617 ( -5.572 -9.651 0.000) 11.143 7.617 ( 5.572 9.651 0.000) 11.143 7.866 ( -0.000 -0.000 0.000) 0.000 8.230 ( -0.000 -0.000 0.000) 0.000 8.241 ( -2.835 -4.910 0.000) 5.670 8.241 ( 2.835 4.910 0.000) 5.670 8.338 ( -1.584 -2.743 0.000) 3.168 8.338 ( 1.584 2.743 0.000) 3.168 8.801 ( -0.000 -0.000 0.000) 0.000 8.837 ( -0.000 -0.000 0.000) 0.000 8.914 ( -0.000 -0.000 0.000) 0.000 9.017 ( -0.000 -0.000 0.000) 0.000 9.041 ( -0.616 -1.066 0.000) 1.231 9.041 ( 0.616 1.066 0.000) 1.231 9.086 ( -0.000 -0.000 0.000) 0.000 9.322 ( -5.199 -9.004 0.000) 10.397 9.322 ( 5.199 9.004 0.000) 10.397 9.384 ( -1.809 -3.133 0.000) 3.617 9.384 ( 1.809 3.133 0.000) 3.617 9.455 ( -0.000 -0.000 0.000) 0.000 9.572 ( -4.543 -7.869 0.000) 9.087 9.572 ( 4.543 7.869 0.000) 9.087 9.699 ( -0.000 -0.000 0.000) 0.000 10.096 ( -0.000 -0.000 0.000) 0.000 10.644 ( -0.651 -1.127 0.000) 1.301 10.644 ( 0.651 1.127 0.000) 1.301 10.793 ( -1.260 -2.182 0.000) 2.520 10.793 ( 1.260 2.182 0.000) 2.520 12.190 ( -1.715 -2.970 0.000) 3.429 12.190 ( 1.715 2.970 0.000) 3.429 12.368 ( -0.661 -1.144 0.000) 1.321 12.368 ( 0.661 1.144 0.000) 1.321 12.609 ( -0.203 -0.351 0.000) 0.406 12.609 ( 0.203 0.351 0.000) 0.406 12.697 ( -0.000 -0.000 0.000) 0.000 12.811 ( -0.000 -0.000 0.000) 0.000 12.931 ( -0.000 -0.000 0.000) 0.000 13.311 ( -0.972 -1.684 0.000) 1.944 13.311 ( 0.972 1.684 0.000) 1.944 13.362 ( -0.000 -0.000 0.000) 0.000 13.795 ( -0.000 -0.000 0.000) 0.000 14.055 ( -0.743 -1.287 0.000) 1.486 14.055 ( 0.743 1.287 0.000) 1.486 14.167 ( -0.594 -1.030 0.000) 1.189 14.167 ( 0.594 1.030 0.000) 1.189 14.225 ( -0.000 -0.000 0.000) 0.000 14.384 ( -0.831 -1.440 0.000) 1.663 14.384 ( 0.831 1.440 0.000) 1.663 14.470 ( -0.000 -0.000 0.000) 0.000 14.644 ( -0.272 -0.472 0.000) 0.545 14.644 ( 0.272 0.472 0.000) 0.545 14.919 ( -0.000 -0.000 0.000) 0.000 14.940 ( -0.000 -0.000 0.000) 0.000 14.962 ( -1.429 -2.475 0.000) 2.858 14.962 ( 1.429 2.475 0.000) 2.858 15.169 ( -0.186 -0.322 0.000) 0.372 15.169 ( 0.186 0.322 0.000) 0.372 15.226 ( -0.000 -0.000 0.000) 0.000 15.294 ( -0.000 -0.000 0.000) 0.000 15.312 ( -0.000 -0.000 0.000) 0.000 15.479 ( -1.756 -3.042 0.000) 3.512 15.479 ( 1.756 3.042 0.000) 3.512 15.583 ( -1.460 -2.529 0.000) 2.920 15.583 ( 1.460 2.529 0.000) 2.920 19.468 ( -0.000 -0.000 0.000) 0.000 19.853 ( -0.000 -0.000 0.000) 0.000 19.857 ( -0.639 -1.107 0.000) 1.278 19.857 ( 0.639 1.107 0.000) 1.278 19.995 ( -1.250 -2.164 0.000) 2.499 19.995 ( 1.250 2.164 0.000) 2.499 25.060 ( -0.000 -0.000 0.000) 0.000 25.422 ( -0.000 -0.000 0.000) 0.000 25.537 ( -2.084 -3.610 0.000) 4.169 25.537 ( 2.084 3.610 0.000) 4.169 25.757 ( -2.099 -3.635 0.000) 4.198 25.757 ( 2.099 3.635 0.000) 4.198 27.079 ( -0.000 -0.000 0.000) 0.000 27.118 ( -0.000 -0.000 0.000) 0.000 27.227 ( -0.000 -0.000 0.000) 0.000 27.247 ( -0.292 -0.506 0.000) 0.585 27.247 ( 0.292 0.506 0.000) 0.585 27.251 ( -0.810 -1.404 0.000) 1.621 27.251 ( 0.810 1.404 0.000) 1.621 27.470 ( -2.218 -3.842 0.000) 4.436 27.470 ( 2.218 3.842 0.000) 4.436 27.517 ( -0.440 -0.762 0.000) 0.880 27.517 ( 0.440 0.762 0.000) 0.880 27.553 ( -0.000 -0.000 0.000) 0.000 27.568 ( -0.000 -0.000 0.000) 0.000 27.737 ( -1.402 -2.428 0.000) 2.804 27.737 ( 1.402 2.428 0.000) 2.804 27.794 ( -2.870 -4.971 0.000) 5.739 27.794 ( 2.870 4.971 0.000) 5.739 27.929 ( -0.000 -0.000 0.000) 0.000 27.961 ( -1.199 -2.077 0.000) 2.399 27.961 ( 1.199 2.077 0.000) 2.399 27.995 ( -0.000 -0.000 0.000) 0.000 28.025 ( -0.000 -0.000 0.000) 0.000 28.107 ( -0.832 -1.441 0.000) 1.664 28.107 ( 0.832 1.441 0.000) 1.664 28.257 ( -0.370 -0.641 0.000) 0.740 28.257 ( 0.370 0.641 0.000) 0.740 28.274 ( -0.000 -0.000 0.000) 0.000 28.387 ( -1.219 -2.111 0.000) 2.438 28.387 ( 1.219 2.111 0.000) 2.438 28.537 ( -0.000 -0.000 0.000) 0.000 29.772 ( -0.000 -0.000 0.000) 0.000 30.121 ( -2.629 -4.553 0.000) 5.258 30.121 ( 2.629 4.553 0.000) 5.258 30.623 ( 0.000 0.000 0.000) 0.000 30.644 ( -2.015 -3.490 0.000) 4.030 30.644 ( 2.015 3.490 0.000) 4.030 ======================= Grid point 43 (8/14) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 0.000 0.000 32.108) 32.108 0.802 ( 0.000 0.000 32.108) 32.108 1.400 ( -0.000 -0.000 -18.236) 18.236 1.400 ( 0.000 -0.000 -18.236) 18.236 1.548 ( 0.000 -0.000 62.583) 62.583 1.836 ( 0.000 -0.000 -0.152) 0.152 1.836 ( 0.000 0.000 -0.152) 0.152 1.866 ( 0.000 0.000 6.659) 6.659 1.921 ( 0.000 0.000 12.591) 12.591 1.922 ( -0.000 0.000 -8.866) 8.866 1.922 ( -0.000 -0.000 -8.866) 8.866 2.397 ( 0.000 0.000 1.457) 1.457 2.397 ( 0.000 -0.000 1.457) 1.457 2.400 ( 0.000 0.000 0.072) 0.072 2.400 ( -0.000 0.000 0.072) 0.072 2.512 ( 0.000 -0.000 24.161) 24.161 2.622 ( 0.000 -0.000 -17.416) 17.416 2.658 ( 0.000 0.000 0.890) 0.890 2.658 ( 0.000 0.000 0.890) 0.890 2.691 ( 0.000 0.000 -2.506) 2.506 2.691 ( 0.000 0.000 -2.506) 2.506 2.846 ( 0.000 0.000 3.600) 3.600 2.908 ( -0.000 0.000 -0.167) 0.167 2.957 ( 0.000 -0.000 2.265) 2.265 3.042 ( -0.000 0.000 1.296) 1.296 3.042 ( 0.000 0.000 1.296) 1.296 3.062 ( 0.000 0.000 6.764) 6.764 3.063 ( -0.000 0.000 -0.438) 0.438 3.063 ( -0.000 0.000 -0.438) 0.438 3.073 ( -0.000 0.000 1.970) 1.970 3.073 ( 0.000 -0.000 1.970) 1.970 3.093 ( 0.000 0.000 -22.810) 22.810 3.101 ( -0.000 -0.000 0.698) 0.698 3.101 ( 0.000 0.000 0.698) 0.698 3.199 ( 0.000 0.000 -17.686) 17.686 3.218 ( 0.000 0.000 0.647) 0.647 3.218 ( 0.000 0.000 0.647) 0.647 3.224 ( 0.000 0.000 -1.940) 1.940 3.224 ( 0.000 0.000 -1.940) 1.940 3.273 ( 0.000 0.000 5.792) 5.792 3.333 ( 0.000 -0.000 -8.547) 8.547 3.376 ( 0.000 0.000 3.225) 3.225 3.394 ( 0.000 -0.000 -4.870) 4.870 3.476 ( 0.000 0.000 -0.407) 0.407 3.476 ( 0.000 0.000 -0.407) 0.407 3.488 ( 0.000 0.000 -1.300) 1.300 3.488 ( -0.000 0.000 -1.300) 1.300 3.547 ( -0.000 -0.000 -14.486) 14.486 3.600 ( 0.000 -0.000 7.036) 7.036 3.600 ( 0.000 0.000 7.036) 7.036 3.647 ( 0.000 0.000 23.419) 23.419 3.647 ( 0.000 0.000 23.419) 23.419 3.773 ( -0.000 0.000 -1.234) 1.234 3.801 ( 0.000 0.000 -3.397) 3.397 3.801 ( 0.000 -0.000 -3.397) 3.397 3.815 ( -0.000 0.000 3.600) 3.600 3.815 ( -0.000 -0.000 3.600) 3.600 3.822 ( -0.000 0.000 -3.011) 3.011 3.952 ( -0.000 -0.000 -8.110) 8.110 3.952 ( -0.000 -0.000 -8.110) 8.110 4.084 ( 0.000 0.000 0.541) 0.541 4.137 ( 0.000 -0.000 -3.253) 3.253 4.137 ( -0.000 0.000 -3.253) 3.253 4.222 ( -0.000 0.000 -0.068) 0.068 4.222 ( 0.000 0.000 -0.068) 0.068 4.287 ( -0.000 -0.000 -18.626) 18.626 4.322 ( -0.000 -0.000 4.842) 4.842 4.362 ( 0.000 0.000 -7.109) 7.109 4.362 ( 0.000 -0.000 -7.109) 7.109 4.442 ( 0.000 0.000 -4.612) 4.612 4.442 ( -0.000 0.000 -4.612) 4.612 4.494 ( 0.000 0.000 -8.225) 8.225 4.551 ( 0.000 -0.000 -1.207) 1.207 4.551 ( 0.000 -0.000 -1.207) 1.207 4.635 ( 0.000 -0.000 9.737) 9.737 4.708 ( -0.000 0.000 3.144) 3.144 4.710 ( 0.000 0.000 0.413) 0.413 4.720 ( -0.000 -0.000 -0.439) 0.439 4.907 ( -0.000 -0.000 -1.397) 1.397 4.918 ( 0.000 -0.000 -3.586) 3.586 4.996 ( 0.000 -0.000 1.998) 1.998 4.996 ( 0.000 0.000 1.998) 1.998 4.997 ( -0.000 0.000 4.544) 4.544 5.075 ( 0.000 0.000 -1.695) 1.695 5.102 ( -0.000 0.000 0.319) 0.319 5.102 ( 0.000 -0.000 0.319) 0.319 5.159 ( 0.000 -0.000 -3.014) 3.014 5.159 ( -0.000 0.000 -3.014) 3.014 5.172 ( 0.000 0.000 -9.242) 9.242 5.172 ( 0.000 0.000 -9.242) 9.242 5.422 ( 0.000 0.000 7.045) 7.045 5.422 ( 0.000 -0.000 7.045) 7.045 5.547 ( -0.000 0.000 -2.385) 2.385 5.547 ( 0.000 0.000 -2.385) 2.385 5.643 ( -0.000 0.000 5.336) 5.336 5.646 ( 0.000 0.000 0.399) 0.399 5.646 ( 0.000 -0.000 0.399) 0.399 5.662 ( 0.000 -0.000 -0.698) 0.698 5.662 ( 0.000 0.000 -0.698) 0.698 5.677 ( 0.000 -0.000 13.136) 13.136 5.722 ( 0.000 -0.000 -1.755) 1.755 5.823 ( 0.000 0.000 4.108) 4.108 5.921 ( 0.000 -0.000 -3.695) 3.695 5.921 ( 0.000 -0.000 5.932) 5.932 5.934 ( 0.000 -0.000 8.303) 8.303 5.934 ( -0.000 -0.000 8.303) 8.303 5.943 ( 0.000 0.000 -8.549) 8.549 6.038 ( 0.000 0.000 -3.487) 3.487 6.056 ( -0.000 -0.000 -2.673) 2.673 6.056 ( -0.000 0.000 -2.673) 2.673 6.249 ( -0.000 0.000 9.193) 9.193 6.249 ( 0.000 0.000 9.193) 9.193 6.462 ( 0.000 -0.000 -7.609) 7.609 6.462 ( 0.000 -0.000 -7.609) 7.609 6.659 ( 0.000 -0.000 1.328) 1.328 6.659 ( 0.000 0.000 1.328) 1.328 6.699 ( 0.000 0.000 -1.503) 1.503 6.699 ( 0.000 -0.000 -1.503) 1.503 7.295 ( 0.000 0.000 6.959) 6.959 7.295 ( -0.000 -0.000 6.959) 6.959 7.484 ( 0.000 -0.000 -7.189) 7.189 7.484 ( 0.000 0.000 -7.189) 7.189 7.696 ( -0.000 0.000 2.585) 2.585 7.838 ( 0.000 0.000 -6.871) 6.871 8.008 ( 0.000 0.000 10.576) 10.576 8.216 ( 0.000 -0.000 -6.705) 6.705 8.231 ( 0.000 -0.000 3.958) 3.958 8.231 ( 0.000 -0.000 3.958) 3.958 8.377 ( 0.000 0.000 -8.194) 8.194 8.377 ( -0.000 -0.000 -8.194) 8.194 8.577 ( -0.000 0.000 13.340) 13.340 8.757 ( 0.000 0.000 -0.240) 0.240 8.757 ( 0.000 -0.000 -0.240) 0.240 8.772 ( -0.000 0.000 -1.656) 1.656 8.772 ( 0.000 0.000 -1.656) 1.656 8.915 ( 0.000 0.000 -13.576) 13.576 9.000 ( 0.000 -0.000 4.131) 4.131 9.148 ( 0.000 0.000 -6.944) 6.944 9.264 ( -0.000 0.000 4.416) 4.416 9.264 ( 0.000 0.000 4.416) 4.416 9.277 ( 0.000 -0.000 3.186) 3.186 9.277 ( -0.000 0.000 3.186) 3.186 10.222 ( 0.000 0.000 8.382) 8.382 10.291 ( 0.000 0.000 3.237) 3.237 10.291 ( 0.000 0.000 3.237) 3.237 10.322 ( 0.000 -0.000 7.274) 7.274 10.398 ( 0.000 0.000 -5.224) 5.224 10.398 ( 0.000 0.000 -5.224) 5.224 10.409 ( 0.000 -0.000 -6.578) 6.578 10.467 ( 0.000 0.000 -4.356) 4.356 12.265 ( -0.000 0.000 -1.605) 1.605 12.265 ( 0.000 0.000 -1.605) 1.605 12.306 ( -0.000 -0.000 -4.264) 4.264 12.306 ( -0.000 0.000 -4.264) 4.264 12.759 ( -0.000 0.000 2.369) 2.369 12.845 ( 0.000 0.000 -4.911) 4.911 12.888 ( -0.000 0.000 14.799) 14.799 12.888 ( 0.000 0.000 14.799) 14.799 13.144 ( -0.000 0.000 4.938) 4.938 13.189 ( 0.000 0.000 -9.346) 9.346 13.189 ( -0.000 -0.000 -9.346) 9.346 13.235 ( 0.000 -0.000 -2.714) 2.714 14.096 ( 0.000 0.000 2.704) 2.704 14.096 ( 0.000 0.000 2.704) 2.704 14.149 ( 0.000 0.000 -0.160) 0.160 14.149 ( -0.000 -0.000 -0.160) 0.160 14.161 ( 0.000 0.000 6.054) 6.054 14.314 ( 0.000 0.000 -5.983) 5.983 14.367 ( 0.000 0.000 5.325) 5.325 14.367 ( 0.000 -0.000 5.325) 5.325 14.575 ( 0.000 0.000 -9.440) 9.440 14.575 ( 0.000 0.000 -9.440) 9.440 14.985 ( 0.000 -0.000 2.105) 2.105 14.985 ( 0.000 0.000 2.105) 2.105 15.020 ( -0.000 0.000 -0.796) 0.796 15.020 ( -0.000 -0.000 -0.796) 0.796 15.061 ( 0.000 -0.000 2.311) 2.311 15.119 ( 0.000 0.000 -2.326) 2.326 15.205 ( 0.000 -0.000 2.100) 2.100 15.259 ( 0.000 0.000 -2.126) 2.126 15.310 ( -0.000 0.000 4.887) 4.887 15.310 ( 0.000 0.000 4.887) 4.887 15.383 ( 0.000 -0.000 2.979) 2.979 15.422 ( 0.000 -0.000 -3.819) 3.819 15.422 ( -0.000 0.000 -3.819) 3.819 15.455 ( 0.000 0.000 -2.676) 2.676 19.761 ( 0.000 -0.000 2.891) 2.891 19.761 ( -0.000 -0.000 2.891) 2.891 19.839 ( 0.000 0.000 -3.175) 3.175 19.839 ( 0.000 -0.000 -3.175) 3.175 19.897 ( 0.000 0.000 3.061) 3.061 19.977 ( 0.000 0.000 -3.194) 3.194 25.387 ( 0.000 -0.000 2.816) 2.816 25.387 ( -0.000 -0.000 2.816) 2.816 25.460 ( 0.000 0.000 -2.912) 2.912 25.460 ( -0.000 0.000 -2.912) 2.912 26.148 ( 0.000 0.000 4.709) 4.709 26.271 ( 0.000 0.000 -4.947) 4.947 27.188 ( 0.000 -0.000 0.139) 0.139 27.188 ( 0.000 0.000 0.139) 0.139 27.198 ( -0.000 -0.000 -0.718) 0.718 27.198 ( 0.000 0.000 -0.718) 0.718 27.324 ( -0.000 -0.000 1.007) 1.007 27.324 ( -0.000 0.000 1.007) 1.007 27.352 ( -0.000 0.000 -1.221) 1.221 27.352 ( 0.000 -0.000 -1.221) 1.221 27.402 ( 0.000 0.000 0.281) 0.281 27.402 ( 0.000 0.000 0.281) 0.281 27.402 ( 0.000 -0.000 0.203) 0.203 27.402 ( 0.000 -0.000 0.203) 0.203 27.509 ( 0.000 0.000 3.299) 3.299 27.586 ( 0.000 0.000 1.785) 1.785 27.586 ( 0.000 -0.000 1.785) 1.785 27.596 ( 0.000 0.000 -3.525) 3.525 27.627 ( 0.000 0.000 -1.436) 1.436 27.627 ( 0.000 0.000 -1.436) 1.436 27.801 ( 0.000 -0.000 2.656) 2.656 27.801 ( 0.000 0.000 2.656) 2.656 27.870 ( 0.000 -0.000 -2.763) 2.763 27.870 ( 0.000 -0.000 -2.763) 2.763 27.915 ( 0.000 -0.000 5.302) 5.302 28.064 ( 0.000 -0.000 -6.934) 6.934 28.228 ( -0.000 0.000 0.598) 0.598 28.228 ( 0.000 0.000 0.598) 0.598 28.239 ( 0.000 -0.000 -0.264) 0.264 28.239 ( -0.000 0.000 -0.264) 0.264 28.453 ( 0.000 -0.000 8.811) 8.811 28.661 ( 0.000 0.000 -8.121) 8.121 29.810 ( 0.000 0.000 1.249) 1.249 29.848 ( 0.000 -0.000 -1.878) 1.878 30.578 ( 0.000 -0.000 11.484) 11.484 30.713 ( 0.000 -0.000 6.230) 6.230 30.843 ( 0.000 0.000 -9.573) 9.573 30.870 ( -0.000 0.000 -6.058) 6.058 ======================= Grid point 44 (9/14) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 9.590 5.537 30.661) 32.599 1.110 ( 23.193 13.390 23.311) 35.505 1.543 ( 10.611 6.126 -11.448) 16.769 1.604 ( 9.827 5.673 -13.814) 17.877 1.653 ( -4.369 -2.522 -4.234) 6.586 1.778 ( 6.685 3.859 -0.320) 7.725 1.831 ( 18.898 10.911 23.103) 31.779 1.966 ( 9.180 5.300 -2.394) 10.867 2.038 ( 10.353 5.977 1.579) 12.058 2.140 ( 15.721 9.077 7.170) 19.518 2.249 ( 12.031 6.946 4.429) 14.581 2.384 ( -0.235 -0.136 3.585) 3.595 2.388 ( -0.399 -0.230 -1.196) 1.282 2.398 ( 0.421 0.243 1.210) 1.304 2.422 ( 1.792 1.035 -0.114) 2.072 2.543 ( 0.027 0.016 8.402) 8.402 2.612 ( -0.361 -0.208 -5.115) 5.132 2.646 ( -0.855 -0.494 1.068) 1.455 2.673 ( 2.186 1.262 -5.485) 6.038 2.687 ( -0.084 -0.049 -2.375) 2.377 2.728 ( 2.334 1.348 -1.042) 2.890 2.787 ( -3.160 -1.824 1.658) 4.007 2.801 ( -6.646 -3.837 -0.918) 7.729 2.846 ( -11.799 -6.812 -2.601) 13.870 2.874 ( -9.200 -5.312 2.309) 10.872 2.890 ( -5.273 -3.044 2.656) 6.643 2.948 ( -7.003 -4.043 -2.394) 8.433 2.955 ( -4.616 -2.665 1.280) 5.482 3.001 ( -3.826 -2.209 7.571) 8.765 3.065 ( -0.475 -0.274 -10.365) 10.380 3.109 ( -1.075 -0.621 -4.759) 4.919 3.135 ( 0.943 0.545 -1.183) 1.608 3.163 ( 2.281 1.317 3.513) 4.391 3.163 ( 1.721 0.994 1.802) 2.683 3.195 ( 1.973 1.139 -3.545) 4.213 3.197 ( -0.041 -0.024 -6.511) 6.511 3.245 ( 1.663 0.960 -1.248) 2.290 3.259 ( 1.031 0.595 -3.707) 3.894 3.268 ( 1.794 1.036 1.637) 2.640 3.348 ( 0.372 0.215 -3.613) 3.638 3.356 ( -1.217 -0.703 2.357) 2.744 3.393 ( -1.455 -0.840 1.566) 2.296 3.418 ( 3.395 1.960 1.674) 4.263 3.468 ( -0.681 -0.393 -0.359) 0.864 3.470 ( -0.815 -0.471 -0.931) 1.324 3.479 ( -0.389 -0.225 -1.030) 1.124 3.505 ( 0.788 0.455 -3.166) 3.295 3.541 ( 10.464 6.041 -7.491) 14.216 3.567 ( 0.153 0.088 5.153) 5.156 3.610 ( 0.789 0.456 2.984) 3.120 3.690 ( -4.066 -2.347 -4.775) 6.696 3.691 ( -3.545 -2.047 -4.954) 6.426 3.719 ( 1.217 0.703 13.408) 13.481 3.746 ( 1.067 0.616 17.939) 17.982 3.809 ( 3.638 2.101 0.365) 4.217 3.829 ( 2.226 1.285 4.633) 5.298 3.866 ( 4.807 2.776 1.331) 5.709 3.878 ( 3.766 2.174 4.942) 6.582 4.000 ( -0.288 -0.166 -5.323) 5.333 4.059 ( 0.636 0.367 -7.878) 7.912 4.080 ( -4.371 -2.524 -2.800) 5.772 4.095 ( 0.990 0.572 0.472) 1.237 4.143 ( 3.744 2.162 -3.596) 5.624 4.161 ( -4.645 -2.682 -1.338) 5.528 4.201 ( -1.168 -0.674 -0.109) 1.353 4.206 ( -1.109 -0.640 -2.679) 2.969 4.241 ( -3.876 -2.238 -0.898) 4.565 4.316 ( -5.172 -2.986 -10.916) 12.442 4.379 ( -6.530 -3.770 -5.440) 9.297 4.383 ( -2.753 -1.589 3.718) 4.892 4.486 ( 1.191 0.687 -11.372) 11.455 4.504 ( -4.449 -2.569 1.080) 5.250 4.517 ( -5.456 -3.150 2.296) 6.705 4.569 ( 2.357 1.361 5.131) 5.808 4.592 ( -1.573 -0.908 5.606) 5.893 4.627 ( -5.504 -3.178 0.542) 6.378 4.668 ( -6.627 -3.826 -0.888) 7.703 4.670 ( 5.215 3.011 -1.285) 6.157 4.721 ( -1.913 -1.104 -1.571) 2.710 4.809 ( -8.800 -5.081 -8.808) 13.447 4.886 ( -6.030 -3.482 2.191) 7.300 4.953 ( -6.171 -3.563 -3.027) 7.742 4.979 ( -2.975 -1.718 0.165) 3.440 5.015 ( -5.737 -3.312 -1.673) 6.833 5.088 ( 0.321 0.185 -0.326) 0.494 5.165 ( 3.783 2.184 -6.289) 7.657 5.169 ( 1.438 0.830 1.878) 2.507 5.182 ( 1.826 1.054 1.759) 2.746 5.221 ( -0.197 -0.114 -0.023) 0.229 5.277 ( 5.383 3.108 -5.281) 8.157 5.336 ( -3.686 -2.128 7.014) 8.204 5.375 ( -4.241 -2.449 3.801) 6.199 5.454 ( -5.974 -3.449 1.719) 7.109 5.498 ( -1.771 -1.022 -2.014) 2.870 5.564 ( -6.584 -3.801 4.414) 8.790 5.626 ( -2.203 -1.272 0.610) 2.616 5.645 ( -0.831 -0.480 -0.226) 0.986 5.677 ( 2.055 1.186 0.606) 2.449 5.725 ( 2.955 1.706 -5.931) 6.843 5.731 ( 2.060 1.189 -1.800) 2.983 5.818 ( 5.491 3.170 11.693) 13.301 5.872 ( 0.930 0.537 5.645) 5.746 5.911 ( 0.550 0.317 6.984) 7.013 5.942 ( 0.781 0.451 5.967) 6.035 5.964 ( -0.956 -0.552 -2.645) 2.866 5.987 ( 4.385 2.532 5.977) 7.833 6.032 ( 5.659 3.267 -4.315) 7.830 6.079 ( 2.290 1.322 -2.307) 3.509 6.113 ( 7.220 4.168 -4.011) 9.251 6.158 ( 1.806 1.043 -3.656) 4.209 6.235 ( -1.178 -0.680 7.893) 8.010 6.261 ( 3.271 1.888 -0.038) 3.777 6.419 ( -2.786 -1.609 -6.416) 7.177 6.441 ( -2.230 -1.287 -7.948) 8.355 6.678 ( 1.961 1.132 0.727) 2.379 6.679 ( 0.070 0.040 1.460) 1.462 6.709 ( 2.659 1.535 0.184) 3.076 6.760 ( 3.853 2.224 -3.365) 5.578 7.108 ( -13.235 -7.641 7.491) 17.020 7.163 ( -6.084 -3.512 1.261) 7.137 7.301 ( 0.599 0.346 5.753) 5.795 7.461 ( -2.058 -1.188 -6.100) 6.547 7.606 ( -9.319 -5.380 6.415) 12.527 7.910 ( -7.813 -4.511 -16.829) 19.095 8.067 ( 6.957 4.017 13.497) 15.707 8.157 ( -4.247 -2.452 5.581) 7.430 8.328 ( -2.557 -1.476 -6.473) 7.115 8.343 ( 5.038 2.909 3.486) 6.782 8.399 ( 11.313 6.532 -11.580) 17.457 8.510 ( 5.287 3.052 -8.305) 10.307 8.609 ( 3.872 2.236 7.810) 8.999 8.752 ( -0.403 -0.232 2.291) 2.338 8.755 ( 1.046 0.604 -0.410) 1.276 8.814 ( 3.364 1.942 -3.404) 5.165 8.830 ( 4.189 2.419 -2.290) 5.352 8.923 ( -0.037 -0.021 -13.353) 13.353 8.945 ( -2.621 -1.513 0.605) 3.086 9.057 ( -5.703 -3.293 -6.904) 9.541 9.303 ( 2.493 1.439 4.754) 5.558 9.318 ( 2.878 1.662 4.829) 5.862 9.335 ( 4.221 2.437 3.043) 5.746 9.357 ( 5.621 3.245 2.650) 7.011 10.097 ( -13.244 -7.646 6.085) 16.459 10.112 ( -8.672 -5.007 5.351) 11.354 10.281 ( -7.591 -4.383 -2.832) 9.211 10.295 ( -3.238 -1.869 -4.338) 5.727 10.379 ( 2.288 1.321 0.360) 2.666 10.398 ( 3.984 2.300 1.268) 4.772 10.483 ( 3.481 2.010 -2.449) 4.707 10.546 ( 7.183 4.147 -5.210) 9.795 12.243 ( -1.830 -1.057 -0.151) 2.119 12.260 ( -0.210 -0.122 -1.028) 1.057 12.306 ( -0.334 -0.193 -4.670) 4.686 12.313 ( 0.510 0.294 -4.515) 4.553 12.686 ( -4.432 -2.559 3.028) 5.947 12.799 ( -3.343 -1.930 -6.458) 7.524 12.881 ( -0.689 -0.398 15.116) 15.137 12.954 ( 4.021 2.321 13.828) 14.586 13.013 ( -7.366 -4.253 11.770) 14.522 13.187 ( -1.052 -0.607 -8.693) 8.778 13.223 ( 0.303 0.175 -6.301) 6.311 13.249 ( 3.547 2.048 -8.299) 9.255 14.080 ( -0.664 -0.383 4.824) 4.884 14.114 ( 0.174 0.100 2.726) 2.734 14.159 ( 1.832 1.057 0.434) 2.159 14.168 ( 1.229 0.710 1.284) 1.914 14.201 ( 2.732 1.578 1.897) 3.681 14.253 ( -3.519 -2.032 0.580) 4.104 14.295 ( -5.285 -3.051 5.693) 8.346 14.390 ( 0.819 0.473 -0.715) 1.186 14.520 ( -4.305 -2.486 -10.654) 11.757 14.558 ( -1.379 -0.796 -9.540) 9.672 14.770 ( -11.706 -6.759 20.754) 24.768 14.962 ( -1.103 -0.637 1.262) 1.793 15.003 ( 1.280 0.739 2.236) 2.681 15.025 ( 0.361 0.208 1.051) 1.131 15.077 ( -1.536 -0.887 2.550) 3.106 15.112 ( 1.498 0.865 -2.886) 3.365 15.167 ( 0.867 0.500 0.425) 1.087 15.240 ( -2.594 -1.498 -1.737) 3.463 15.288 ( -0.923 -0.533 1.383) 1.746 15.340 ( -3.723 -2.149 -1.396) 4.520 15.383 ( 3.572 2.062 3.577) 5.459 15.414 ( 2.172 1.254 3.771) 4.528 15.467 ( 3.412 1.970 -2.716) 4.785 15.516 ( 2.477 1.430 -3.793) 4.751 19.684 ( -4.937 -2.850 3.374) 6.624 19.779 ( 1.515 0.875 2.493) 3.046 19.797 ( -2.318 -1.339 -6.254) 6.803 19.849 ( 0.881 0.509 -2.858) 3.034 19.920 ( 0.882 0.509 2.571) 2.765 19.992 ( 0.554 0.320 -3.058) 3.124 25.348 ( -2.963 -1.711 3.745) 5.073 25.389 ( -1.550 -0.895 2.265) 2.887 25.462 ( 1.729 0.998 -3.180) 3.755 25.481 ( 1.204 0.695 -2.877) 3.195 25.830 ( -12.119 -6.997 15.437) 20.835 26.085 ( -11.356 -6.556 -7.270) 14.993 27.182 ( -0.715 -0.413 1.404) 1.629 27.201 ( 1.313 0.758 0.391) 1.566 27.226 ( 2.018 1.165 -0.997) 2.534 27.228 ( -0.881 -0.509 -1.610) 1.905 27.274 ( -1.264 -0.730 0.752) 1.642 27.306 ( -2.586 -1.493 -1.589) 3.382 27.366 ( -0.705 -0.407 1.952) 2.115 27.379 ( 1.004 0.580 0.684) 1.347 27.407 ( 1.067 0.616 2.879) 3.131 27.463 ( 2.532 1.462 -1.046) 3.105 27.511 ( 0.816 0.471 0.617) 1.127 27.538 ( 4.738 2.735 -0.902) 5.545 27.538 ( 6.370 3.678 -2.284) 7.702 27.572 ( -0.239 -0.138 -1.618) 1.641 27.646 ( 3.534 2.040 0.375) 4.098 27.656 ( 2.199 1.270 -0.393) 2.570 27.685 ( 8.241 4.758 1.227) 9.595 27.719 ( 6.744 3.893 -1.177) 7.875 27.825 ( 1.301 0.751 2.395) 2.827 27.840 ( 3.645 2.104 1.396) 4.434 27.848 ( -0.822 -0.474 2.224) 2.418 27.894 ( 1.919 1.108 -2.125) 3.070 27.953 ( 3.253 1.878 2.676) 4.612 28.057 ( -0.327 -0.189 -5.650) 5.663 28.237 ( 0.745 0.430 0.901) 1.246 28.240 ( 1.010 0.583 1.169) 1.652 28.253 ( 1.023 0.591 -0.393) 1.245 28.263 ( 2.049 1.183 -0.625) 2.448 28.454 ( -0.988 -0.571 6.888) 6.982 28.633 ( -2.440 -1.409 -7.515) 8.026 29.847 ( 0.489 0.282 1.190) 1.317 29.998 ( 11.463 6.618 -14.381) 19.545 30.489 ( -7.123 -4.113 12.321) 14.814 30.648 ( -5.541 -3.199 6.832) 9.360 30.771 ( -5.763 -3.327 -10.230) 12.204 30.820 ( -4.244 -2.450 -6.629) 8.244 ======================= Grid point 45 (10/14) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 7.229 4.174 13.273) 15.680 1.539 ( 2.306 1.332 -4.255) 5.020 1.681 ( 21.101 12.183 8.838) 25.919 1.694 ( 3.312 1.912 -11.638) 12.250 1.816 ( 2.418 1.396 -25.390) 25.543 2.019 ( 14.786 8.537 -12.394) 21.097 2.179 ( 7.293 4.211 1.191) 8.505 2.200 ( 7.917 4.571 -5.303) 10.568 2.238 ( -5.691 -3.286 -0.445) 6.586 2.268 ( -3.848 -2.221 3.424) 5.609 2.357 ( 1.999 1.154 1.782) 2.916 2.377 ( -2.996 -1.730 -0.778) 3.546 2.431 ( 0.795 0.459 5.755) 5.827 2.490 ( -0.782 -0.451 1.821) 2.032 2.518 ( 0.499 0.288 0.373) 0.687 2.539 ( 6.160 3.557 2.463) 7.528 2.575 ( 7.650 4.416 4.371) 9.855 2.607 ( -3.214 -1.856 -0.382) 3.731 2.642 ( 0.325 0.187 2.166) 2.198 2.649 ( -3.263 -1.884 1.532) 4.068 2.682 ( -1.545 -0.892 -2.064) 2.728 2.698 ( -4.678 -2.701 2.709) 6.042 2.711 ( -5.331 -3.078 1.655) 6.375 2.776 ( -4.303 -2.484 -2.017) 5.362 2.816 ( 3.470 2.004 3.046) 5.034 2.850 ( 6.691 3.863 -1.059) 7.799 2.895 ( 2.232 1.289 9.058) 9.418 2.948 ( 6.017 3.474 5.213) 8.686 2.969 ( 6.587 3.803 3.620) 8.423 3.064 ( 0.209 0.120 -3.229) 3.238 3.121 ( 1.973 1.139 -4.304) 4.870 3.138 ( -2.419 -1.397 4.817) 5.569 3.153 ( 1.126 0.650 0.096) 1.304 3.217 ( 4.188 2.418 -0.580) 4.871 3.229 ( 1.512 0.873 -1.345) 2.204 3.251 ( 3.202 1.849 -9.218) 9.932 3.264 ( -0.288 -0.166 -1.606) 1.640 3.268 ( -0.196 -0.113 -2.360) 2.371 3.279 ( 0.163 0.094 -0.254) 0.317 3.341 ( 0.767 0.443 0.956) 1.303 3.356 ( 0.638 0.369 -2.890) 2.983 3.370 ( 2.441 1.409 -3.202) 4.265 3.427 ( -0.831 -0.480 1.044) 1.418 3.463 ( 0.520 0.300 0.638) 0.876 3.480 ( -0.132 -0.076 -0.083) 0.174 3.514 ( -0.059 -0.034 -1.077) 1.080 3.542 ( 6.486 3.745 1.777) 7.698 3.573 ( -1.686 -0.974 -1.628) 2.538 3.599 ( -0.390 -0.225 -1.876) 1.929 3.619 ( 0.708 0.409 -4.747) 4.817 3.694 ( -1.545 -0.892 7.360) 7.573 3.730 ( 4.749 2.742 6.688) 8.648 3.764 ( 2.461 1.421 5.106) 5.843 3.833 ( 3.863 2.230 -1.128) 4.601 3.874 ( 2.962 1.710 0.859) 3.526 3.895 ( 1.642 0.948 2.655) 3.263 3.929 ( 3.216 1.857 -0.689) 3.776 3.930 ( -1.193 -0.689 -1.209) 1.833 3.968 ( -7.040 -4.064 4.429) 9.257 3.982 ( -4.381 -2.529 -2.046) 5.457 4.002 ( 1.432 0.827 4.285) 4.593 4.066 ( -5.881 -3.395 -1.468) 6.948 4.088 ( -1.185 -0.684 0.714) 1.543 4.138 ( -2.641 -1.525 -4.324) 5.291 4.140 ( -1.409 -0.813 5.132) 5.384 4.195 ( -2.090 -1.207 0.243) 2.426 4.212 ( -0.955 -0.552 -3.634) 3.798 4.233 ( -5.341 -3.084 0.339) 6.176 4.299 ( 0.681 0.393 -2.924) 3.028 4.313 ( -5.345 -3.086 1.488) 6.349 4.314 ( 0.636 0.367 -5.288) 5.339 4.410 ( -5.569 -3.215 0.537) 6.453 4.446 ( -1.598 -0.923 0.226) 1.859 4.509 ( -4.121 -2.379 4.149) 6.313 4.552 ( -3.549 -2.049 -5.998) 7.264 4.614 ( -1.768 -1.021 2.476) 3.209 4.615 ( -2.874 -1.659 -5.104) 6.088 4.636 ( 1.897 1.095 -8.901) 9.166 4.663 ( -7.119 -4.110 -3.592) 8.971 4.697 ( -7.763 -4.482 -5.392) 10.461 4.794 ( 2.285 1.319 6.623) 7.129 4.839 ( -1.182 -0.683 7.879) 7.997 4.902 ( -3.113 -1.797 1.992) 4.110 4.953 ( -3.250 -1.877 0.161) 3.756 5.082 ( -4.834 -2.791 5.867) 8.098 5.134 ( -1.573 -0.908 -2.505) 3.094 5.155 ( 1.043 0.602 -3.679) 3.871 5.193 ( -1.106 -0.639 -3.661) 3.877 5.225 ( -3.865 -2.232 7.057) 8.350 5.262 ( 1.764 1.019 7.698) 7.963 5.319 ( -12.609 -7.280 3.840) 15.057 5.340 ( -3.320 -1.917 5.544) 6.740 5.359 ( 3.500 2.021 -4.001) 5.687 5.430 ( 6.116 3.531 -6.723) 9.750 5.498 ( 0.600 0.346 -0.215) 0.725 5.542 ( -2.350 -1.357 -3.083) 4.107 5.621 ( -3.570 -2.061 1.424) 4.362 5.694 ( -2.090 -1.207 -3.851) 4.545 5.781 ( 1.256 0.725 1.125) 1.835 5.782 ( 2.646 1.528 -1.338) 3.335 5.856 ( -0.405 -0.234 2.292) 2.339 5.883 ( 0.831 0.480 9.521) 9.569 5.907 ( -3.280 -1.893 -1.801) 4.193 5.963 ( 4.082 2.357 5.630) 7.343 5.966 ( 0.390 0.225 2.736) 2.773 6.034 ( -3.847 -2.221 2.385) 5.041 6.086 ( 3.167 1.828 7.412) 8.265 6.135 ( 1.612 0.931 -2.349) 2.997 6.164 ( 3.448 1.991 -2.506) 4.704 6.195 ( -2.295 -1.325 5.927) 6.492 6.293 ( 3.716 2.145 -6.105) 7.462 6.332 ( 2.735 1.579 -8.063) 8.660 6.371 ( -3.053 -1.763 -6.402) 7.308 6.381 ( -0.572 -0.330 -8.124) 8.150 6.685 ( 1.304 0.753 4.154) 4.418 6.746 ( 3.638 2.100 -0.465) 4.227 6.750 ( -0.421 -0.243 1.355) 1.439 6.806 ( 0.499 0.288 -3.755) 3.799 6.999 ( 1.703 0.983 7.942) 8.182 7.139 ( 2.491 1.438 0.178) 2.882 7.335 ( 2.600 1.501 2.251) 3.752 7.369 ( -7.650 -4.417 4.554) 9.938 7.431 ( -2.512 -1.450 -3.904) 4.863 7.703 ( -9.163 -5.290 -17.281) 20.263 8.117 ( 1.351 0.780 7.308) 7.472 8.214 ( 4.630 2.673 18.296) 19.061 8.285 ( -0.483 -0.279 -4.224) 4.261 8.389 ( -7.117 -4.109 6.526) 10.494 8.413 ( 1.286 0.742 0.738) 1.658 8.643 ( 5.588 3.226 -7.310) 9.750 8.709 ( 2.420 1.397 -8.050) 8.521 8.739 ( -0.116 -0.067 5.701) 5.703 8.825 ( 4.349 2.511 -2.068) 5.430 8.867 ( -4.381 -2.530 -11.193) 12.283 8.891 ( 2.588 1.494 -2.728) 4.046 8.931 ( 3.868 2.233 -1.613) 4.749 8.941 ( 2.173 1.254 -5.258) 5.826 8.976 ( -0.739 -0.427 -9.520) 9.559 9.288 ( -5.529 -3.192 7.856) 10.123 9.350 ( 2.043 1.180 3.711) 4.397 9.454 ( 5.346 3.087 4.956) 7.917 9.486 ( 4.820 2.783 2.157) 5.969 9.801 ( -16.110 -9.301 1.758) 18.685 9.827 ( -8.807 -5.085 0.295) 10.174 10.179 ( -2.163 -1.249 2.631) 3.628 10.245 ( -1.411 -0.815 -2.643) 3.105 10.420 ( 1.244 0.718 -3.874) 4.131 10.433 ( 0.502 0.290 -2.922) 2.979 10.610 ( 5.422 3.130 1.840) 6.525 10.698 ( 5.516 3.185 -4.703) 7.917 12.192 ( -2.319 -1.339 2.629) 3.753 12.258 ( 0.027 0.016 -0.363) 0.365 12.287 ( -1.089 -0.629 -4.832) 4.993 12.325 ( 0.445 0.257 -4.645) 4.673 12.607 ( -2.299 -1.327 0.724) 2.752 12.730 ( -2.323 -1.341 -9.167) 9.551 12.841 ( -2.407 -1.390 14.948) 15.205 12.921 ( -1.064 -0.614 16.386) 16.432 13.033 ( 2.780 1.605 13.964) 14.328 13.153 ( -1.309 -0.756 -9.509) 9.629 13.253 ( 1.661 0.959 -9.303) 9.499 13.322 ( 2.545 1.469 -6.380) 7.024 14.069 ( -3.197 -1.846 6.241) 7.252 14.073 ( -0.078 -0.045 7.064) 7.065 14.172 ( -1.687 -0.974 3.615) 4.106 14.195 ( -0.317 -0.183 3.039) 3.061 14.206 ( -0.741 -0.428 4.591) 4.670 14.249 ( 4.076 2.353 -1.801) 5.039 14.270 ( 2.669 1.541 -4.529) 5.478 14.389 ( -1.081 -0.624 -2.578) 2.864 14.424 ( -3.449 -1.991 -11.524) 12.193 14.518 ( -2.108 -1.217 -2.497) 3.487 14.617 ( -3.072 -1.774 16.210) 16.594 14.973 ( 1.451 0.838 -0.981) 1.941 15.029 ( -0.207 -0.119 4.719) 4.725 15.032 ( 0.782 0.451 2.617) 2.768 15.065 ( 0.362 0.209 1.202) 1.273 15.127 ( 0.217 0.126 -5.689) 5.694 15.178 ( -2.104 -1.215 0.271) 2.444 15.185 ( 0.299 0.173 -0.913) 0.976 15.260 ( -1.516 -0.875 -1.311) 2.187 15.276 ( -1.633 -0.943 -0.937) 2.106 15.465 ( 2.082 1.202 2.536) 3.495 15.466 ( 3.506 2.024 2.535) 4.777 15.533 ( 1.919 1.108 -2.220) 3.137 15.548 ( 0.339 0.196 -3.503) 3.525 19.590 ( -3.004 -1.734 4.857) 5.968 19.755 ( -1.368 -0.790 -8.390) 8.537 19.820 ( 1.857 1.072 1.936) 2.889 19.875 ( 1.292 0.746 -1.697) 2.259 19.923 ( -0.494 -0.285 1.538) 1.641 19.994 ( -0.282 -0.163 -3.541) 3.556 25.281 ( -2.481 -1.433 3.842) 4.793 25.318 ( -3.415 -1.972 1.003) 4.069 25.499 ( 0.337 0.195 -0.225) 0.450 25.541 ( 4.282 2.472 -4.000) 6.360 25.700 ( -1.748 -1.009 8.362) 8.602 25.881 ( -6.534 -3.772 -6.129) 9.720 27.155 ( -1.222 -0.706 0.906) 1.678 27.158 ( -2.899 -1.674 0.453) 3.379 27.260 ( -1.518 -0.877 0.301) 1.779 27.262 ( 2.930 1.691 0.748) 3.465 27.292 ( 3.683 2.126 -1.105) 4.394 27.293 ( 1.947 1.124 -1.557) 2.735 27.369 ( 0.661 0.382 1.853) 2.004 27.389 ( 0.175 0.101 0.243) 0.316 27.424 ( 0.329 0.190 4.902) 4.916 27.465 ( -1.414 -0.816 2.715) 3.168 27.495 ( -3.157 -1.823 0.269) 3.655 27.531 ( 0.351 0.203 -3.084) 3.110 27.611 ( 0.622 0.359 0.944) 1.186 27.669 ( -0.346 -0.200 -2.377) 2.411 27.676 ( 1.250 0.722 0.861) 1.681 27.723 ( 6.756 3.901 -4.167) 8.845 27.809 ( -1.502 -0.867 7.129) 7.336 27.844 ( 4.062 2.345 0.522) 4.719 27.848 ( 5.136 2.965 -0.590) 5.959 27.886 ( 1.876 1.083 0.972) 2.374 27.927 ( 2.852 1.647 -2.762) 4.299 27.961 ( 2.396 1.383 -2.850) 3.972 28.032 ( 3.425 1.977 0.738) 4.023 28.075 ( 2.262 1.306 -2.774) 3.810 28.255 ( 0.698 0.403 0.763) 1.110 28.272 ( 1.239 0.715 1.265) 1.910 28.275 ( 1.413 0.816 0.503) 1.707 28.329 ( 3.665 2.116 -1.948) 4.658 28.404 ( -2.997 -1.730 5.984) 6.913 28.556 ( -4.125 -2.382 -6.413) 7.989 29.900 ( 4.460 2.575 9.456) 10.768 30.229 ( 9.342 5.394 -16.797) 19.962 30.308 ( -7.919 -4.572 12.880) 15.796 30.491 ( -7.406 -4.276 8.474) 12.039 30.614 ( -7.770 -4.486 -11.583) 14.651 30.702 ( -5.385 -3.109 -8.085) 10.200 ======================= Grid point 46 (11/14) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 0.000 0.000 -3.875) 3.875 1.643 ( 0.000 0.000 -12.775) 12.775 1.686 ( -0.000 -0.000 -27.179) 27.179 1.746 ( 0.000 0.000 -13.865) 13.865 2.092 ( -0.000 -0.000 7.636) 7.636 2.118 ( 0.000 0.000 5.236) 5.236 2.142 ( 0.000 0.000 3.726) 3.726 2.193 ( 0.000 0.000 -2.584) 2.584 2.285 ( -0.000 -0.000 3.157) 3.157 2.295 ( 0.000 0.000 -1.662) 1.662 2.306 ( 0.000 0.000 -2.056) 2.056 2.421 ( 0.000 0.000 0.795) 0.795 2.432 ( 0.000 0.000 -6.969) 6.969 2.472 ( 0.000 0.000 0.543) 0.543 2.483 ( -0.000 -0.000 -4.048) 4.048 2.484 ( 0.000 0.000 -1.537) 1.537 2.581 ( 0.000 0.000 2.014) 2.014 2.594 ( 0.000 0.000 0.566) 0.566 2.624 ( -0.000 -0.000 -1.609) 1.609 2.624 ( 0.000 0.000 1.697) 1.697 2.646 ( 0.000 0.000 -1.655) 1.655 2.659 ( 0.000 0.000 2.109) 2.109 2.697 ( 0.000 0.000 0.604) 0.604 2.724 ( 0.000 0.000 -4.886) 4.886 2.866 ( 0.000 0.000 6.824) 6.824 2.940 ( 0.000 0.000 2.229) 2.229 2.947 ( -0.000 -0.000 2.177) 2.177 3.014 ( 0.000 0.000 9.185) 9.185 3.039 ( 0.000 0.000 9.369) 9.369 3.145 ( 0.000 0.000 -3.292) 3.292 3.155 ( 0.000 0.000 -8.850) 8.850 3.204 ( 0.000 0.000 -1.005) 1.005 3.210 ( 0.000 0.000 -1.883) 1.883 3.213 ( -0.000 -0.000 0.417) 0.417 3.254 ( 0.000 0.000 -2.828) 2.828 3.258 ( 0.000 0.000 0.137) 0.137 3.298 ( 0.000 0.000 -1.077) 1.077 3.305 ( 0.000 0.000 -0.022) 0.022 3.329 ( 0.000 0.000 -1.733) 1.733 3.364 ( 0.000 0.000 -1.457) 1.457 3.379 ( 0.000 0.000 2.542) 2.542 3.433 ( 0.000 0.000 -2.211) 2.211 3.437 ( 0.000 0.000 3.147) 3.147 3.473 ( 0.000 0.000 7.996) 7.996 3.488 ( 0.000 0.000 2.422) 2.422 3.529 ( 0.000 0.000 -1.660) 1.660 3.531 ( 0.000 0.000 2.731) 2.731 3.609 ( 0.000 0.000 -2.599) 2.599 3.615 ( 0.000 0.000 -3.154) 3.154 3.723 ( 0.000 0.000 1.991) 1.991 3.740 ( 0.000 0.000 3.804) 3.804 3.746 ( -0.000 -0.000 1.446) 1.446 3.777 ( -0.000 -0.000 4.149) 4.149 3.787 ( 0.000 0.000 4.298) 4.298 3.803 ( 0.000 0.000 1.290) 1.290 3.848 ( -0.000 -0.000 -2.647) 2.647 3.855 ( -0.000 -0.000 5.172) 5.172 3.915 ( 0.000 0.000 -6.200) 6.200 3.972 ( 0.000 0.000 0.492) 0.492 3.972 ( 0.000 0.000 1.807) 1.807 3.999 ( 0.000 0.000 2.600) 2.600 4.018 ( -0.000 -0.000 -4.978) 4.978 4.030 ( 0.000 0.000 -3.251) 3.251 4.062 ( 0.000 0.000 -0.038) 0.038 4.123 ( 0.000 0.000 2.606) 2.606 4.149 ( 0.000 0.000 7.005) 7.005 4.231 ( 0.000 0.000 6.374) 6.374 4.240 ( 0.000 0.000 -0.257) 0.257 4.269 ( 0.000 0.000 -2.501) 2.501 4.309 ( 0.000 0.000 -8.568) 8.568 4.354 ( 0.000 0.000 3.343) 3.343 4.362 ( 0.000 0.000 -2.023) 2.023 4.385 ( 0.000 0.000 1.059) 1.059 4.508 ( 0.000 0.000 -1.749) 1.749 4.517 ( -0.000 -0.000 -1.363) 1.363 4.531 ( 0.000 0.000 -3.953) 3.953 4.553 ( 0.000 0.000 -11.814) 11.814 4.575 ( 0.000 0.000 1.977) 1.977 4.584 ( 0.000 0.000 -6.466) 6.466 4.675 ( 0.000 0.000 -8.723) 8.723 4.800 ( 0.000 0.000 6.529) 6.529 4.834 ( 0.000 0.000 1.569) 1.569 4.882 ( 0.000 0.000 9.754) 9.754 4.921 ( -0.000 -0.000 5.879) 5.879 5.005 ( -0.000 -0.000 0.416) 0.416 5.011 ( 0.000 0.000 15.085) 15.085 5.136 ( 0.000 0.000 -7.614) 7.614 5.177 ( 0.000 0.000 3.981) 3.981 5.206 ( 0.000 0.000 -1.264) 1.264 5.245 ( 0.000 0.000 0.134) 0.134 5.263 ( 0.000 0.000 10.251) 10.251 5.314 ( 0.000 0.000 6.529) 6.529 5.421 ( 0.000 0.000 -4.888) 4.888 5.490 ( 0.000 0.000 -2.019) 2.019 5.529 ( -0.000 -0.000 -2.345) 2.345 5.541 ( 0.000 0.000 1.534) 1.534 5.586 ( 0.000 0.000 -10.580) 10.580 5.596 ( -0.000 -0.000 -1.999) 1.999 5.783 ( 0.000 0.000 0.192) 0.192 5.804 ( 0.000 0.000 -1.076) 1.076 5.863 ( 0.000 0.000 2.069) 2.069 5.888 ( 0.000 0.000 6.550) 6.550 5.889 ( -0.000 -0.000 -0.775) 0.775 5.921 ( 0.000 0.000 2.089) 2.089 6.020 ( 0.000 0.000 4.120) 4.120 6.068 ( -0.000 -0.000 2.995) 2.995 6.072 ( 0.000 0.000 8.086) 8.086 6.154 ( 0.000 0.000 -0.024) 0.024 6.159 ( -0.000 -0.000 3.676) 3.676 6.231 ( 0.000 0.000 -5.783) 5.783 6.281 ( 0.000 0.000 -0.464) 0.464 6.337 ( 0.000 0.000 -3.685) 3.685 6.365 ( 0.000 0.000 -9.746) 9.746 6.390 ( 0.000 0.000 -11.362) 11.362 6.712 ( 0.000 0.000 4.236) 4.236 6.736 ( 0.000 0.000 3.059) 3.059 6.802 ( -0.000 -0.000 -2.024) 2.024 6.805 ( 0.000 0.000 -2.660) 2.660 7.044 ( 0.000 0.000 8.501) 8.501 7.192 ( -0.000 -0.000 13.627) 13.627 7.249 ( 0.000 0.000 -8.951) 8.951 7.390 ( 0.000 0.000 -1.683) 1.683 7.413 ( 0.000 0.000 -3.446) 3.446 7.565 ( 0.000 0.000 -16.679) 16.679 8.203 ( 0.000 0.000 6.524) 6.524 8.230 ( -0.000 -0.000 9.646) 9.646 8.248 ( 0.000 0.000 12.923) 12.923 8.305 ( 0.000 0.000 6.807) 6.807 8.425 ( 0.000 0.000 -4.323) 4.323 8.702 ( 0.000 0.000 -2.582) 2.582 8.731 ( 0.000 0.000 11.334) 11.334 8.749 ( 0.000 0.000 -18.627) 18.627 8.801 ( 0.000 0.000 -9.465) 9.465 8.892 ( 0.000 0.000 -5.400) 5.400 8.919 ( 0.000 0.000 -1.103) 1.103 8.963 ( -0.000 -0.000 -5.110) 5.110 8.994 ( 0.000 0.000 -5.056) 5.056 8.996 ( 0.000 0.000 -7.644) 7.644 9.176 ( 0.000 0.000 10.576) 10.576 9.407 ( 0.000 0.000 -7.209) 7.209 9.526 ( 0.000 0.000 11.045) 11.045 9.528 ( 0.000 0.000 6.097) 6.097 9.568 ( -0.000 -0.000 3.498) 3.498 9.725 ( 0.000 0.000 -2.540) 2.540 10.156 ( 0.000 0.000 3.796) 3.796 10.229 ( 0.000 0.000 -2.062) 2.062 10.434 ( 0.000 0.000 -4.936) 4.936 10.439 ( 0.000 0.000 -3.182) 3.182 10.675 ( 0.000 0.000 2.005) 2.005 10.764 ( 0.000 0.000 -4.707) 4.707 12.162 ( 0.000 0.000 3.844) 3.844 12.259 ( 0.000 0.000 -0.077) 0.077 12.272 ( 0.000 0.000 -4.873) 4.873 12.331 ( 0.000 0.000 -4.639) 4.639 12.582 ( 0.000 0.000 -0.586) 0.586 12.704 ( 0.000 0.000 -10.260) 10.260 12.812 ( 0.000 0.000 15.080) 15.080 12.914 ( 0.000 0.000 17.228) 17.228 13.067 ( 0.000 0.000 14.360) 14.360 13.137 ( 0.000 0.000 -10.715) 10.715 13.275 ( 0.000 0.000 -9.911) 9.911 13.352 ( 0.000 0.000 -5.502) 5.502 14.025 ( 0.000 0.000 8.301) 8.301 14.071 ( 0.000 0.000 9.133) 9.133 14.151 ( 0.000 0.000 2.703) 2.703 14.194 ( 0.000 0.000 2.454) 2.454 14.200 ( 0.000 0.000 0.975) 0.975 14.309 ( 0.000 0.000 -5.175) 5.175 14.337 ( -0.000 -0.000 1.540) 1.540 14.341 ( 0.000 0.000 -6.645) 6.645 14.382 ( 0.000 0.000 -11.345) 11.345 14.484 ( 0.000 0.000 5.812) 5.812 14.590 ( 0.000 0.000 7.878) 7.878 14.999 ( 0.000 0.000 -8.050) 8.050 15.025 ( 0.000 0.000 5.566) 5.566 15.031 ( 0.000 0.000 5.779) 5.779 15.071 ( 0.000 0.000 1.667) 1.667 15.141 ( -0.000 -0.000 -4.483) 4.483 15.148 ( 0.000 0.000 2.370) 2.370 15.187 ( 0.000 0.000 -0.467) 0.467 15.237 ( 0.000 0.000 -1.982) 1.982 15.259 ( 0.000 0.000 -0.873) 0.873 15.492 ( 0.000 0.000 0.901) 0.901 15.524 ( -0.000 -0.000 0.364) 0.364 15.536 ( 0.000 0.000 -2.431) 2.431 15.552 ( 0.000 0.000 -1.595) 1.595 19.556 ( 0.000 0.000 5.670) 5.670 19.739 ( 0.000 0.000 -8.745) 8.745 19.845 ( 0.000 0.000 1.791) 1.791 19.903 ( -0.337 -0.194 -2.633) 2.661 19.903 ( 0.337 0.194 2.655) 2.684 19.988 ( 0.000 0.000 -3.968) 3.968 25.251 ( 0.000 0.000 3.403) 3.403 25.275 ( 0.000 0.000 1.174) 1.174 25.501 ( 0.000 0.000 1.650) 1.650 25.606 ( 0.000 0.000 -6.353) 6.353 25.687 ( 0.000 0.000 5.048) 5.048 25.798 ( 0.000 0.000 -3.731) 3.731 27.123 ( 0.000 0.000 0.780) 0.780 27.141 ( 0.000 0.000 -0.616) 0.616 27.240 ( 0.000 0.000 2.462) 2.462 27.287 ( 0.000 0.000 -1.441) 1.441 27.351 ( 0.000 0.000 0.251) 0.251 27.365 ( 0.000 0.000 -0.802) 0.802 27.379 ( 0.000 0.000 0.504) 0.504 27.381 ( -0.000 -0.000 -0.026) 0.026 27.426 ( 0.000 0.000 5.695) 5.695 27.438 ( 0.000 0.000 2.115) 2.115 27.442 ( 0.000 0.000 1.591) 1.591 27.516 ( 0.000 0.000 1.299) 1.299 27.597 ( 0.000 0.000 -1.013) 1.013 27.660 ( 0.000 0.000 -4.119) 4.119 27.739 ( -0.000 -0.000 0.406) 0.406 27.757 ( 0.000 0.000 8.514) 8.514 27.821 ( 0.000 0.000 -5.378) 5.378 27.897 ( -0.000 -0.000 1.456) 1.456 27.900 ( 0.000 0.000 0.619) 0.619 27.911 ( 0.000 0.000 -0.294) 0.294 27.951 ( 0.000 0.000 -5.250) 5.250 27.976 ( 0.000 0.000 -5.204) 5.204 28.079 ( 0.000 0.000 1.306) 1.306 28.117 ( 0.000 0.000 -1.635) 1.635 28.263 ( 0.000 0.000 0.148) 0.148 28.280 ( 0.000 0.000 -0.683) 0.683 28.318 ( 0.000 0.000 3.393) 3.393 28.347 ( -0.000 -0.000 4.745) 4.745 28.396 ( 0.000 0.000 -2.844) 2.844 28.482 ( 0.000 0.000 -5.954) 5.954 29.991 ( 0.000 0.000 16.552) 16.552 30.189 ( 0.000 0.000 9.544) 9.544 30.389 ( 0.000 0.000 10.000) 10.000 30.419 ( -0.000 -0.000 -17.317) 17.317 30.441 ( 0.000 0.000 -10.293) 10.293 30.631 ( 0.000 0.000 -9.020) 9.020 ======================= Grid point 51 (12/14) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 6.053 10.484 20.376) 23.701 1.470 ( 4.542 7.868 10.680) 14.021 1.542 ( 7.631 13.217 4.550) 15.925 1.704 ( 2.883 4.994 -13.803) 14.959 1.803 ( 3.169 5.489 -25.913) 26.677 1.898 ( 6.118 10.597 -14.868) 19.256 2.108 ( 6.444 11.161 -1.401) 12.964 2.188 ( 5.142 8.907 -7.280) 12.600 2.270 ( -0.086 -0.149 8.896) 8.898 2.297 ( 8.513 14.745 13.968) 22.022 2.360 ( 0.586 1.014 0.849) 1.447 2.361 ( 0.011 0.018 1.889) 1.889 2.391 ( -0.353 -0.612 7.416) 7.449 2.478 ( 6.293 10.901 7.631) 14.720 2.493 ( 1.885 3.266 0.997) 3.900 2.533 ( 0.757 1.311 -0.598) 1.628 2.570 ( -5.496 -9.520 -2.263) 11.223 2.577 ( -1.707 -2.957 1.863) 3.890 2.629 ( -3.616 -6.263 -0.180) 7.234 2.647 ( -1.365 -2.363 -2.423) 3.649 2.699 ( -1.979 -3.427 -0.728) 4.024 2.720 ( -0.162 -0.280 -0.751) 0.818 2.780 ( -0.363 -0.628 -1.547) 1.709 2.792 ( 3.548 6.145 -5.929) 9.247 2.822 ( -0.096 -0.165 2.467) 2.474 2.855 ( 2.461 4.263 2.373) 5.464 2.861 ( -0.744 -1.288 2.937) 3.292 2.932 ( -1.961 -3.397 7.833) 8.760 3.003 ( -0.820 -1.420 -2.444) 2.944 3.012 ( 1.240 2.148 -2.671) 3.645 3.049 ( -1.262 -2.186 3.845) 4.599 3.141 ( 1.260 2.183 3.638) 4.425 3.179 ( 2.297 3.978 -9.415) 10.476 3.195 ( 0.661 1.146 -2.797) 3.094 3.203 ( 0.024 0.042 -1.806) 1.806 3.248 ( 0.853 1.477 -3.282) 3.699 3.277 ( -0.247 -0.428 -0.893) 1.021 3.278 ( 1.674 2.900 1.701) 3.756 3.284 ( 1.282 2.221 -1.666) 3.058 3.332 ( 0.366 0.634 -2.019) 2.148 3.359 ( -0.151 -0.261 1.408) 1.440 3.383 ( -0.752 -1.303 -2.216) 2.678 3.420 ( -0.960 -1.663 1.702) 2.567 3.440 ( -1.251 -2.166 -1.088) 2.728 3.475 ( 0.802 1.388 0.846) 1.813 3.488 ( 0.968 1.677 2.384) 3.072 3.554 ( 1.095 1.896 -3.630) 4.239 3.574 ( -2.599 -4.502 -2.508) 5.771 3.605 ( -0.423 -0.733 -1.785) 1.975 3.629 ( 2.394 4.146 3.690) 6.044 3.665 ( 1.746 3.024 -7.013) 7.834 3.726 ( 3.266 5.657 -4.298) 7.819 3.752 ( 0.134 0.232 14.324) 14.326 3.804 ( 3.861 6.688 11.534) 13.881 3.839 ( 2.098 3.634 4.458) 6.122 3.883 ( -0.584 -1.011 6.079) 6.190 3.890 ( 1.754 3.038 -1.090) 3.674 3.957 ( 1.787 3.096 2.518) 4.372 3.970 ( -1.997 -3.459 -2.494) 4.709 4.012 ( -2.670 -4.624 -3.080) 6.164 4.062 ( 1.055 1.828 3.715) 4.273 4.089 ( -1.832 -3.172 0.865) 3.764 4.112 ( 0.224 0.388 -0.952) 1.052 4.153 ( -0.210 -0.364 -4.078) 4.100 4.159 ( -3.057 -5.295 -4.355) 7.507 4.195 ( -1.642 -2.844 -1.309) 3.535 4.210 ( -3.422 -5.928 -2.686) 7.353 4.229 ( -2.319 -4.016 0.028) 4.637 4.296 ( 1.905 3.300 -6.121) 7.210 4.307 ( -1.662 -2.878 3.581) 4.886 4.394 ( -4.680 -8.105 -5.440) 10.826 4.474 ( -1.118 -1.936 2.186) 3.127 4.485 ( -2.195 -3.802 -0.287) 4.400 4.488 ( -4.395 -7.613 1.228) 8.876 4.563 ( -3.109 -5.385 3.555) 7.162 4.596 ( -1.704 -2.951 -8.104) 8.792 4.625 ( 0.424 0.734 -8.380) 8.423 4.641 ( 1.368 2.370 5.258) 5.928 4.669 ( -3.850 -6.669 -7.595) 10.816 4.768 ( -1.140 -1.975 -4.488) 5.034 4.784 ( -0.746 -1.291 7.637) 7.782 4.913 ( -0.416 -0.721 4.680) 4.754 4.928 ( -3.277 -5.677 6.942) 9.548 4.992 ( -0.377 -0.653 -5.531) 5.582 5.052 ( -2.525 -4.373 -0.717) 5.100 5.113 ( -1.617 -2.800 6.093) 6.898 5.134 ( -2.572 -4.454 -4.555) 6.870 5.222 ( 0.577 1.000 -1.764) 2.108 5.225 ( 2.034 3.523 2.011) 4.537 5.262 ( -4.597 -7.963 1.038) 9.253 5.346 ( -1.341 -2.322 1.026) 2.871 5.377 ( -0.786 -1.362 3.027) 3.411 5.402 ( -2.510 -4.348 -4.146) 6.511 5.410 ( 0.484 0.838 0.479) 1.080 5.428 ( -1.180 -2.045 3.367) 4.112 5.542 ( -3.510 -6.080 -3.051) 7.655 5.623 ( -2.117 -3.668 4.296) 6.032 5.729 ( -0.564 -0.978 -4.996) 5.122 5.739 ( 2.569 4.449 2.253) 5.610 5.800 ( 2.301 3.985 -1.728) 4.915 5.869 ( 0.960 1.663 13.805) 13.938 5.909 ( 1.181 2.046 0.708) 2.467 5.910 ( 0.440 0.761 4.114) 4.207 5.955 ( -0.462 -0.801 -1.114) 1.447 5.993 ( 0.484 0.838 1.745) 1.996 6.032 ( 1.192 2.065 5.271) 5.785 6.057 ( 1.189 2.059 1.513) 2.818 6.121 ( -2.648 -4.586 3.184) 6.179 6.190 ( 0.741 1.284 -0.598) 1.598 6.194 ( 2.917 5.053 -3.965) 7.054 6.226 ( 1.969 3.411 -0.212) 3.945 6.306 ( 0.806 1.396 -7.517) 7.687 6.369 ( -1.005 -1.740 -6.484) 6.788 6.394 ( -1.792 -3.104 -7.586) 8.390 6.677 ( 0.444 0.770 3.674) 3.780 6.730 ( 1.803 3.122 -1.029) 3.750 6.749 ( 1.149 1.990 0.784) 2.428 6.806 ( 0.875 1.516 -3.666) 4.062 7.004 ( -0.566 -0.980 8.401) 8.476 7.141 ( 1.669 2.892 -0.168) 3.343 7.316 ( 1.100 1.905 3.333) 3.994 7.427 ( -1.562 -2.706 -4.970) 5.871 7.437 ( -5.564 -9.637 5.408) 12.372 7.760 ( -5.442 -9.426 -17.226) 20.377 8.117 ( -0.098 -0.170 6.844) 6.846 8.172 ( 2.971 5.146 17.650) 18.623 8.285 ( -0.704 -1.219 -5.431) 5.611 8.404 ( 1.345 2.330 4.339) 5.105 8.502 ( 0.653 1.131 -2.122) 2.492 8.569 ( -1.658 -2.872 10.930) 11.422 8.667 ( 3.453 5.981 -18.123) 19.394 8.742 ( -0.689 -1.193 4.275) 4.492 8.764 ( 1.090 1.888 -4.467) 4.971 8.828 ( 1.270 2.200 -5.174) 5.764 8.900 ( 1.148 1.988 -2.102) 3.113 8.930 ( 0.423 0.732 -12.556) 12.584 8.950 ( -1.906 -3.301 -1.744) 4.192 9.005 ( 2.649 4.588 -7.410) 9.109 9.315 ( -1.398 -2.421 6.810) 7.361 9.381 ( 2.668 4.621 7.082) 8.868 9.388 ( 0.721 1.249 1.710) 2.237 9.453 ( 4.006 6.938 2.611) 8.426 9.893 ( -6.731 -11.658 3.802) 13.989 9.990 ( -9.104 -15.768 -4.419) 18.736 10.036 ( -3.410 -5.906 6.904) 9.704 10.186 ( -3.279 -5.679 -5.148) 8.336 10.514 ( 2.832 4.905 -2.588) 6.227 10.521 ( 3.745 6.486 3.266) 8.171 10.536 ( 2.729 4.727 -3.017) 6.237 10.631 ( 3.077 5.330 -5.283) 8.111 12.215 ( -1.073 -1.858 1.472) 2.602 12.249 ( -0.397 -0.687 0.073) 0.797 12.298 ( -0.383 -0.663 -4.732) 4.793 12.318 ( 0.082 0.143 -4.794) 4.797 12.622 ( -1.841 -3.189 1.504) 3.977 12.746 ( -1.616 -2.799 -8.677) 9.259 12.874 ( -0.346 -0.599 15.911) 15.926 12.895 ( -2.558 -4.431 14.737) 15.600 13.035 ( 2.193 3.798 13.790) 14.470 13.184 ( -0.568 -0.984 -7.421) 7.508 13.205 ( 0.257 0.445 -10.429) 10.441 13.320 ( 2.184 3.783 -6.777) 8.063 14.044 ( -1.750 -3.032 6.972) 7.802 14.126 ( -0.490 -0.848 2.731) 2.901 14.158 ( 0.307 0.531 5.124) 5.160 14.202 ( -0.772 -1.336 2.674) 3.087 14.214 ( -0.138 -0.239 6.895) 6.901 14.242 ( 1.140 1.975 -1.692) 2.839 14.242 ( 0.883 1.530 -4.642) 4.967 14.392 ( -0.223 -0.386 -1.855) 1.908 14.448 ( -2.032 -3.520 -9.917) 10.717 14.538 ( -0.680 -1.178 -9.454) 9.552 14.634 ( -3.262 -5.650 21.588) 22.552 14.958 ( 0.119 0.207 -0.516) 0.568 15.020 ( 0.935 1.620 3.415) 3.894 15.042 ( -0.615 -1.065 4.381) 4.550 15.062 ( 0.879 1.522 1.292) 2.182 15.126 ( 0.539 0.934 -4.436) 4.566 15.200 ( 0.821 1.423 -2.429) 2.933 15.230 ( -1.548 -2.681 2.048) 3.712 15.236 ( -0.298 -0.516 -3.857) 3.902 15.277 ( -2.053 -3.556 -1.256) 4.294 15.426 ( 1.336 2.314 4.901) 5.582 15.453 ( 1.426 2.470 2.837) 4.023 15.533 ( 1.878 3.253 -3.183) 4.923 15.539 ( 0.269 0.466 -3.431) 3.473 19.609 ( -2.243 -3.885 4.485) 6.344 19.764 ( -0.973 -1.686 -8.133) 8.363 19.807 ( 1.163 2.014 2.232) 3.223 19.873 ( 0.952 1.649 -2.919) 3.485 19.922 ( -0.239 -0.414 2.475) 2.520 19.995 ( -0.151 -0.262 -3.332) 3.346 25.266 ( -2.811 -4.868 5.038) 7.549 25.392 ( -1.849 -3.203 -4.690) 5.973 25.450 ( 1.766 3.059 3.696) 5.112 25.546 ( 2.231 3.864 -3.806) 5.865 25.710 ( -2.223 -3.850 10.595) 11.490 25.923 ( -4.669 -8.087 -6.826) 11.567 27.167 ( -0.910 -1.576 0.377) 1.858 27.171 ( -1.875 -3.247 0.067) 3.750 27.221 ( 0.658 1.139 2.781) 3.076 27.233 ( -0.167 -0.290 0.654) 0.734 27.258 ( -0.815 -1.412 -1.331) 2.105 27.287 ( 0.553 0.958 -2.290) 2.543 27.390 ( 0.251 0.435 2.133) 2.191 27.410 ( 0.811 1.405 4.652) 4.927 27.424 ( 0.566 0.981 -0.950) 1.478 27.517 ( -0.367 -0.635 2.619) 2.719 27.524 ( 2.006 3.474 -4.401) 5.955 27.537 ( 0.981 1.699 2.937) 3.532 27.590 ( 1.532 2.653 -1.485) 3.405 27.604 ( 1.305 2.260 -2.238) 3.438 27.688 ( -0.444 -0.770 0.636) 1.093 27.739 ( 1.362 2.359 -3.350) 4.317 27.783 ( 3.881 6.722 1.385) 7.885 27.814 ( 2.968 5.141 -0.980) 6.017 27.821 ( -0.064 -0.111 5.607) 5.608 27.897 ( 2.740 4.745 1.375) 5.649 27.909 ( 2.366 4.097 -0.888) 4.814 27.951 ( 1.958 3.391 -2.968) 4.913 27.979 ( 0.795 1.377 2.115) 2.646 28.057 ( 0.208 0.360 -4.065) 4.086 28.251 ( 0.610 1.056 1.473) 1.912 28.259 ( 0.712 1.234 1.750) 2.257 28.281 ( 1.092 1.892 -0.927) 2.373 28.298 ( 1.484 2.570 -1.248) 3.220 28.421 ( -1.571 -2.722 6.256) 7.001 28.580 ( -2.236 -3.872 -6.700) 8.055 29.876 ( 1.851 3.206 6.970) 7.892 30.170 ( 5.507 9.539 -17.218) 20.439 30.359 ( -4.644 -8.044 13.125) 16.079 30.534 ( -4.611 -7.987 7.923) 12.158 30.662 ( -4.137 -7.166 -11.161) 13.893 30.733 ( -3.504 -6.069 -7.656) 10.379 ======================= Grid point 52 (13/14) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -0.229 12.059 -0.164) 12.062 1.542 ( 8.124 0.970 -6.393) 10.384 1.767 ( -3.201 1.955 -24.697) 24.980 1.784 ( -1.141 2.727 -19.613) 19.835 1.938 ( 12.013 4.438 8.733) 15.500 2.085 ( 2.463 -3.832 -3.368) 5.665 2.170 ( 1.055 1.752 5.474) 5.843 2.205 ( -4.563 -2.073 -0.974) 5.106 2.252 ( -0.131 0.489 -0.199) 0.545 2.262 ( 0.753 -1.529 1.399) 2.205 2.340 ( -0.373 -3.352 1.280) 3.607 2.355 ( -2.935 -1.512 -1.760) 3.741 2.399 ( 2.751 -3.019 -1.518) 4.357 2.442 ( 0.117 -0.018 0.459) 0.474 2.489 ( -1.588 -1.959 -0.908) 2.680 2.526 ( 2.830 0.997 3.314) 4.471 2.587 ( 1.211 0.571 0.713) 1.517 2.602 ( -3.249 -3.818 -0.837) 5.083 2.629 ( -3.853 -4.006 -1.265) 5.700 2.631 ( 0.414 -1.076 -1.911) 2.232 2.637 ( 1.010 0.796 -1.351) 1.865 2.680 ( -1.902 1.560 0.199) 2.468 2.726 ( -2.101 -2.958 -1.088) 3.787 2.789 ( -4.357 1.423 -11.158) 12.062 2.868 ( -0.949 -1.228 6.707) 6.885 2.908 ( 0.625 -1.872 3.688) 4.183 2.969 ( 1.955 5.444 3.994) 7.029 3.022 ( 4.351 4.468 5.768) 8.496 3.039 ( 6.281 6.440 0.159) 8.997 3.139 ( 1.773 9.154 4.620) 10.406 3.159 ( 0.021 3.080 -3.774) 4.871 3.181 ( 0.483 2.500 -1.354) 2.884 3.216 ( 2.548 4.878 -1.732) 5.769 3.225 ( 1.089 3.123 1.386) 3.586 3.258 ( 4.542 3.682 -1.084) 5.946 3.282 ( 2.326 2.880 -0.734) 3.774 3.296 ( -0.684 3.545 -3.619) 5.112 3.321 ( 2.399 0.455 0.579) 2.509 3.338 ( 1.168 -1.459 -2.044) 2.770 3.351 ( 1.051 -0.405 0.031) 1.127 3.369 ( 1.513 0.903 -2.114) 2.752 3.388 ( -1.828 4.384 -0.120) 4.751 3.424 ( 3.342 4.467 3.366) 6.515 3.478 ( 3.591 3.219 -1.131) 4.953 3.487 ( 0.674 3.382 2.315) 4.154 3.519 ( -0.036 1.262 -0.425) 1.332 3.545 ( 4.602 -1.093 0.658) 4.775 3.582 ( 1.206 -0.661 -1.851) 2.307 3.610 ( -1.033 2.354 -0.076) 2.572 3.684 ( 1.277 2.435 3.090) 4.136 3.698 ( 1.262 1.018 7.320) 7.498 3.760 ( -0.351 -3.464 7.800) 8.542 3.780 ( 3.919 3.563 -1.052) 5.400 3.814 ( -3.857 -3.890 2.874) 6.186 3.857 ( -8.362 -0.977 -0.383) 8.428 3.871 ( 2.523 -1.943 4.522) 5.531 3.896 ( -4.587 -4.656 2.247) 6.911 3.919 ( -2.456 -2.512 4.331) 5.576 3.943 ( -6.358 1.672 -1.777) 6.810 3.992 ( 0.623 1.100 0.399) 1.326 4.026 ( 0.854 -3.761 -0.135) 3.859 4.051 ( -3.388 -2.812 0.733) 4.464 4.065 ( -2.511 2.215 -2.880) 4.417 4.084 ( -0.714 -3.392 1.833) 3.922 4.127 ( 2.022 3.125 1.887) 4.173 4.146 ( -1.690 2.398 -2.940) 4.153 4.200 ( 3.531 1.254 1.479) 4.028 4.248 ( 0.378 -1.469 1.780) 2.338 4.279 ( 4.715 1.357 -1.692) 5.190 4.295 ( -5.413 -3.092 -0.055) 6.234 4.321 ( 2.657 -1.695 -7.040) 7.713 4.377 ( -3.240 0.709 -2.260) 4.014 4.415 ( -1.548 0.650 -0.772) 1.848 4.458 ( 3.279 -5.320 -6.383) 8.933 4.480 ( -2.247 -7.250 -4.491) 8.819 4.509 ( 0.262 -1.372 -4.156) 4.385 4.583 ( -2.878 0.300 -3.430) 4.488 4.610 ( -3.804 -0.848 -6.806) 7.842 4.640 ( -3.017 0.464 0.078) 3.054 4.691 ( -1.847 -1.465 -2.388) 3.356 4.797 ( -3.190 -2.431 8.178) 9.109 4.845 ( 0.137 2.790 5.494) 6.163 4.887 ( -3.159 -3.182 6.029) 7.514 4.902 ( 2.932 -1.701 5.709) 6.639 4.982 ( -6.543 -4.636 4.394) 9.144 5.019 ( -1.341 -9.314 1.510) 9.531 5.069 ( 0.733 -5.335 0.860) 5.453 5.127 ( 0.853 -8.344 5.794) 10.194 5.228 ( -1.450 0.338 5.283) 5.489 5.242 ( 1.384 0.014 0.736) 1.568 5.286 ( -0.415 -0.639 4.865) 4.924 5.340 ( 0.146 3.448 -4.232) 5.461 5.360 ( 3.329 -6.860 3.055) 8.214 5.441 ( -1.392 2.674 -5.166) 5.982 5.470 ( 0.853 -2.529 -1.175) 2.916 5.525 ( -0.679 -5.246 0.941) 5.373 5.534 ( 4.297 2.895 -5.909) 7.859 5.657 ( -4.364 -3.778 -6.027) 8.345 5.830 ( 1.510 4.535 1.293) 4.951 5.857 ( -1.866 4.702 -0.271) 5.066 5.885 ( -1.162 2.048 3.955) 4.603 5.902 ( -0.633 1.452 5.132) 5.371 5.921 ( -2.672 2.651 -0.216) 3.770 5.966 ( 0.685 -1.133 2.331) 2.680 5.975 ( -0.009 -0.552 0.194) 0.585 6.028 ( 0.623 -1.331 1.502) 2.101 6.071 ( 0.385 -3.130 8.122) 8.713 6.109 ( 2.890 -0.523 5.691) 6.404 6.169 ( -1.028 -0.574 4.309) 4.467 6.242 ( 1.022 1.312 -3.065) 3.487 6.298 ( 0.147 -1.403 -5.321) 5.505 6.304 ( -0.511 0.365 -5.980) 6.013 6.361 ( 0.200 -0.125 -9.135) 9.138 6.373 ( 1.443 -0.431 -10.554) 10.661 6.715 ( 1.213 2.454 4.759) 5.490 6.761 ( -0.840 1.189 2.473) 2.870 6.797 ( 1.896 2.654 -1.433) 3.563 6.828 ( -0.492 1.498 -2.516) 2.969 7.031 ( 1.464 1.175 8.610) 8.812 7.209 ( 0.099 4.465 5.407) 7.013 7.289 ( -3.810 -2.257 -3.735) 5.793 7.373 ( 2.026 -0.507 -1.864) 2.799 7.390 ( 1.426 0.178 -2.987) 3.315 7.585 ( -4.940 -6.213 -15.771) 17.656 8.180 ( 3.902 6.156 7.490) 10.451 8.239 ( 1.618 0.171 19.803) 19.870 8.293 ( 0.304 1.899 0.423) 1.969 8.358 ( -10.688 -0.205 6.420) 12.469 8.423 ( -0.587 -0.688 0.595) 1.082 8.583 ( 7.025 -10.072 7.980) 14.645 8.686 ( 0.176 -2.132 -9.177) 9.423 8.764 ( -0.994 3.184 -7.825) 8.506 8.812 ( 3.994 -4.118 -12.132) 13.420 8.865 ( -2.245 1.554 -8.244) 8.684 8.901 ( 3.377 2.416 -3.065) 5.160 8.960 ( 0.258 3.428 0.628) 3.495 8.983 ( 1.026 3.948 -7.462) 8.504 9.090 ( 0.997 5.212 -5.838) 7.889 9.209 ( -5.251 -4.509 7.218) 10.000 9.388 ( 0.198 0.506 -2.711) 2.765 9.479 ( 3.900 1.473 7.984) 9.007 9.574 ( 1.624 5.064 2.284) 5.787 9.632 ( -10.096 -7.314 5.191) 13.504 9.751 ( -4.850 -3.428 -1.246) 6.068 9.982 ( 5.109 -11.563 5.733) 13.880 10.115 ( 2.502 -7.764 -4.530) 9.330 10.538 ( -3.996 7.647 -0.782) 8.664 10.591 ( -3.740 8.787 -4.829) 10.702 10.648 ( 3.801 0.802 1.570) 4.190 10.733 ( 3.708 0.405 -4.816) 6.091 12.181 ( -1.564 0.369 3.166) 3.551 12.241 ( 0.760 -1.655 0.789) 1.985 12.283 ( -0.856 0.309 -4.813) 4.898 12.320 ( 0.522 -0.796 -4.784) 4.878 12.580 ( -0.511 -1.228 -0.240) 1.351 12.708 ( -0.726 -0.703 -10.432) 10.481 12.829 ( -1.789 0.114 15.386) 15.490 12.879 ( 1.521 -2.465 16.579) 16.830 13.094 ( 0.305 3.389 13.558) 13.979 13.158 ( -1.854 1.058 -9.582) 9.817 13.229 ( 2.513 -2.255 -9.929) 10.487 13.375 ( 0.255 2.631 -5.535) 6.134 13.981 ( -0.242 -4.283 9.900) 10.789 14.111 ( -1.495 1.416 6.164) 6.499 14.142 ( 0.176 -1.386 4.554) 4.764 14.193 ( 0.147 0.067 1.713) 1.721 14.211 ( -0.897 0.281 1.162) 1.495 14.268 ( 1.715 -1.274 -9.784) 10.014 14.315 ( 2.587 3.268 -0.657) 4.219 14.373 ( -1.668 -0.765 -0.749) 1.982 14.420 ( -0.552 2.251 -8.759) 9.060 14.501 ( -2.690 -0.671 0.791) 2.883 14.566 ( 0.606 -3.385 10.567) 11.113 14.956 ( 0.708 -2.023 -5.076) 5.510 15.044 ( -0.050 1.527 5.471) 5.680 15.051 ( 1.106 1.027 5.592) 5.792 15.081 ( -0.944 1.717 3.886) 4.352 15.147 ( 0.313 1.688 -4.036) 4.386 15.178 ( -1.463 0.630 -1.410) 2.127 15.198 ( -2.480 -0.218 -0.702) 2.587 15.223 ( 0.775 -1.895 -2.011) 2.870 15.248 ( 0.642 -1.383 -2.350) 2.802 15.475 ( 2.775 0.042 3.256) 4.278 15.499 ( 0.725 1.963 0.314) 2.116 15.530 ( -0.253 -1.358 -1.938) 2.380 15.567 ( -0.060 0.601 -3.304) 3.359 19.555 ( -0.816 -1.522 5.754) 6.007 19.739 ( -0.416 -0.710 -8.761) 8.800 19.847 ( 0.912 1.676 1.865) 2.668 19.900 ( -0.211 0.662 0.720) 1.001 19.912 ( 0.209 0.206 -1.151) 1.188 19.982 ( -0.222 -1.224 -3.689) 3.893 25.192 ( -0.048 -4.311 5.901) 7.308 25.333 ( -2.124 0.081 -4.750) 5.204 25.513 ( 0.628 3.155 3.640) 4.858 25.621 ( 1.387 4.476 -4.464) 6.472 25.668 ( 0.267 -2.472 5.586) 6.114 25.797 ( -2.575 -4.588 -4.577) 6.974 27.115 ( -0.683 -2.334 0.704) 2.532 27.131 ( -0.420 -1.841 -0.568) 1.972 27.242 ( -0.107 0.221 1.181) 1.206 27.244 ( 1.396 -0.936 0.251) 1.700 27.279 ( 4.405 -0.645 1.161) 4.601 27.295 ( 1.793 -2.389 0.470) 3.024 27.358 ( -2.276 -3.017 2.713) 4.652 27.425 ( -1.661 2.095 -2.663) 3.773 27.456 ( 2.308 2.348 4.084) 5.246 27.495 ( -2.615 3.387 3.125) 5.299 27.539 ( -2.166 4.364 2.002) 5.267 27.587 ( -2.175 4.169 -2.673) 5.409 27.601 ( -3.330 -1.743 0.254) 3.768 27.655 ( 1.893 2.617 -2.606) 4.150 27.699 ( 3.927 0.417 2.403) 4.623 27.773 ( 0.588 -1.426 2.543) 2.974 27.801 ( 0.127 0.265 -2.267) 2.286 27.894 ( 1.979 3.291 0.678) 3.900 27.903 ( 2.229 3.427 0.223) 4.094 27.935 ( -1.959 2.330 -0.878) 3.168 27.952 ( -0.374 0.135 -3.928) 3.948 28.000 ( -0.771 3.122 -3.800) 4.978 28.033 ( 3.894 -1.637 1.108) 4.368 28.082 ( 2.879 -0.843 -2.700) 4.036 28.266 ( -0.192 1.075 1.497) 1.853 28.293 ( 2.049 0.938 2.737) 3.545 28.307 ( -0.654 2.433 -1.213) 2.796 28.356 ( -0.054 -1.501 2.822) 3.197 28.368 ( 1.387 0.131 -0.598) 1.516 28.494 ( -2.768 -3.569 -5.939) 7.461 29.966 ( 3.503 3.423 14.563) 15.364 30.225 ( -3.892 -2.516 11.459) 12.361 30.349 ( 6.425 6.164 -15.555) 17.923 30.379 ( -3.094 -6.747 9.635) 12.162 30.518 ( -6.115 -4.325 -11.841) 14.011 30.618 ( -1.866 -5.248 -9.109) 10.678 ======================= Grid point 58 (14/14) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -2.183 -3.781 -7.034) 8.279 1.530 ( 2.183 3.781 -7.034) 8.279 1.822 ( -1.335 -2.313 -23.374) 23.526 1.822 ( 1.335 2.313 -23.374) 23.526 1.881 ( -0.000 -0.000 11.617) 11.617 1.996 ( -0.000 -0.000 -1.444) 1.444 2.185 ( -0.000 -0.000 4.422) 4.422 2.223 ( -0.000 -0.000 13.813) 13.813 2.284 ( 0.000 0.000 -3.674) 3.674 2.289 ( -0.838 -1.451 1.103) 2.006 2.289 ( 0.838 1.451 1.103) 2.006 2.316 ( -2.596 -4.496 -1.478) 5.398 2.316 ( 2.596 4.496 -1.478) 5.398 2.479 ( -3.260 -5.647 0.821) 6.572 2.479 ( 3.260 5.647 0.821) 6.572 2.532 ( -0.000 -0.000 3.330) 3.330 2.557 ( -1.592 -2.757 -4.615) 5.607 2.557 ( 1.592 2.757 -4.615) 5.607 2.605 ( -0.000 -0.000 -3.014) 3.014 2.646 ( -2.016 -3.491 1.149) 4.192 2.646 ( 2.016 3.491 1.149) 4.192 2.675 ( -0.898 -1.555 -1.433) 2.297 2.675 ( 0.898 1.555 -1.433) 2.297 2.769 ( -0.000 -0.000 -26.929) 26.929 2.849 ( -0.000 -0.000 6.466) 6.466 2.879 ( -0.000 -0.000 3.628) 3.628 3.043 ( -0.407 -0.705 5.994) 6.049 3.043 ( 0.407 0.705 5.994) 6.049 3.169 ( -2.269 -3.929 -4.691) 6.526 3.169 ( 2.268 3.929 -4.691) 6.526 3.221 ( -1.288 -2.230 1.377) 2.921 3.221 ( 1.288 2.230 1.377) 2.921 3.249 ( -0.000 -0.000 0.584) 0.584 3.265 ( -1.939 -3.359 0.209) 3.884 3.265 ( 1.939 3.359 0.209) 3.884 3.305 ( -0.000 -0.000 -2.956) 2.956 3.329 ( -1.954 -3.384 -2.068) 4.422 3.329 ( 1.954 3.384 -2.068) 4.422 3.349 ( -0.000 -0.000 3.854) 3.854 3.361 ( -1.074 -1.860 -3.192) 3.847 3.361 ( 1.074 1.860 -3.192) 3.847 3.434 ( -0.000 -0.000 -2.048) 2.048 3.486 ( -0.000 -0.000 0.906) 0.906 3.548 ( -0.000 -0.000 -4.218) 4.218 3.566 ( -1.576 -2.729 2.877) 4.267 3.566 ( 1.576 2.729 2.877) 4.267 3.599 ( -2.399 -4.155 3.840) 6.145 3.599 ( 2.399 4.155 3.840) 6.145 3.688 ( -0.000 -0.000 7.409) 7.409 3.713 ( -0.777 -1.345 2.914) 3.302 3.713 ( 0.777 1.345 2.914) 3.302 3.758 ( -3.897 -6.750 5.720) 9.668 3.758 ( 3.897 6.750 5.720) 9.668 3.805 ( -5.095 -8.825 4.400) 11.099 3.805 ( 5.095 8.825 4.400) 11.099 3.816 ( -0.000 -0.000 3.272) 3.272 3.817 ( -0.000 -0.000 2.595) 2.595 3.876 ( 0.000 0.000 -2.220) 2.220 3.939 ( -0.000 -0.000 11.707) 11.707 4.010 ( -2.041 -3.536 -1.882) 4.496 4.010 ( 2.041 3.536 -1.882) 4.496 4.024 ( -0.199 -0.345 0.624) 0.740 4.024 ( 0.199 0.345 0.625) 0.740 4.114 ( -2.641 -4.574 2.333) 5.774 4.114 ( 2.641 4.574 2.333) 5.774 4.151 ( -0.000 -0.000 -0.637) 0.637 4.232 ( -1.016 -1.759 -5.211) 5.593 4.232 ( 1.016 1.759 -5.211) 5.593 4.302 ( -1.253 -2.169 2.786) 3.747 4.302 ( 1.253 2.169 2.786) 3.747 4.316 ( -0.000 -0.000 -13.329) 13.329 4.325 ( -0.000 -0.000 -9.737) 9.737 4.356 ( -0.521 -0.902 -1.959) 2.219 4.356 ( 0.521 0.902 -1.959) 2.219 4.544 ( -0.000 -0.000 1.095) 1.095 4.558 ( -2.032 -3.520 -10.225) 11.003 4.558 ( 2.032 3.520 -10.225) 11.003 4.600 ( -0.000 -0.000 4.630) 4.630 4.618 ( -0.000 -0.000 -9.296) 9.296 4.664 ( -0.000 -0.000 0.231) 0.231 4.812 ( -2.862 -4.957 11.890) 13.196 4.812 ( 2.862 4.957 11.890) 13.196 4.840 ( -0.000 -0.000 0.485) 0.485 4.887 ( -0.000 -0.000 -2.874) 2.874 4.942 ( -2.182 -3.780 4.971) 6.616 4.942 ( 2.182 3.780 4.971) 6.616 4.987 ( -0.082 -0.142 5.433) 5.435 4.987 ( 0.082 0.142 5.433) 5.435 5.233 ( -0.277 -0.481 -0.078) 0.560 5.233 ( 0.277 0.481 -0.078) 0.560 5.274 ( -0.000 -0.000 13.173) 13.173 5.292 ( 0.000 0.000 9.144) 9.144 5.392 ( -1.373 -2.378 2.776) 3.905 5.392 ( 1.373 2.378 2.776) 3.905 5.532 ( -2.739 -4.744 -6.060) 8.169 5.532 ( 2.739 4.744 -6.060) 8.169 5.536 ( -0.000 -0.000 -11.505) 11.505 5.568 ( -0.000 -0.000 -10.364) 10.364 5.906 ( -1.094 -1.895 2.331) 3.198 5.906 ( 1.094 1.895 2.331) 3.198 5.917 ( -0.855 -1.481 3.449) 3.850 5.917 ( 0.855 1.481 3.449) 3.850 5.940 ( -1.109 -1.921 -1.126) 2.487 5.940 ( 1.109 1.921 -1.126) 2.487 5.981 ( -0.711 -1.231 -0.312) 1.455 5.981 ( 0.711 1.231 -0.312) 1.455 6.048 ( -0.000 -0.000 13.530) 13.530 6.105 ( -0.000 -0.000 10.310) 10.310 6.189 ( -1.388 -2.403 1.674) 3.241 6.189 ( 1.388 2.403 1.674) 3.241 6.289 ( -0.000 -0.000 -5.406) 5.406 6.343 ( -0.000 -0.000 -10.600) 10.600 6.359 ( -0.049 -0.086 -9.743) 9.744 6.359 ( 0.049 0.086 -9.743) 9.744 6.763 ( -0.796 -1.379 3.947) 4.256 6.763 ( 0.796 1.379 3.947) 4.256 6.835 ( -0.469 -0.813 -1.044) 1.404 6.835 ( 0.469 0.813 -1.044) 1.404 7.037 ( -0.000 -0.000 8.412) 8.412 7.284 ( -0.000 -0.000 -12.597) 12.597 7.291 ( -2.254 -3.904 4.372) 6.280 7.291 ( 2.254 3.904 4.372) 6.280 7.472 ( -2.669 -4.623 -9.635) 11.015 7.472 ( 2.669 4.623 -9.635) 11.015 8.235 ( -0.000 -0.000 21.704) 21.704 8.341 ( -3.155 -5.464 4.799) 7.927 8.341 ( 3.155 5.464 4.799) 7.927 8.365 ( -2.155 -3.732 1.664) 4.619 8.365 ( 2.155 3.732 1.664) 4.619 8.391 ( 0.000 0.000 13.096) 13.096 8.664 ( -0.000 -0.000 -9.942) 9.942 8.764 ( -0.000 -0.000 -16.974) 16.974 8.795 ( -0.000 -0.000 -3.628) 3.628 8.884 ( -0.000 -0.000 -8.476) 8.476 8.962 ( -1.443 -2.499 -1.012) 3.058 8.962 ( 1.443 2.499 -1.012) 3.058 9.108 ( -2.707 -4.688 -12.020) 13.183 9.108 ( 2.707 4.688 -12.020) 13.183 9.139 ( -0.000 -0.000 11.133) 11.133 9.372 ( -0.000 -0.000 -7.307) 7.307 9.527 ( -1.476 -2.556 10.192) 10.611 9.527 ( 1.476 2.556 10.192) 10.611 9.674 ( -2.294 -3.974 -0.001) 4.588 9.674 ( 2.294 3.974 -0.001) 4.588 9.856 ( -0.000 -0.000 9.404) 9.404 10.034 ( -0.000 -0.000 -5.384) 5.384 10.636 ( -1.183 -2.049 0.584) 2.437 10.636 ( 1.183 2.049 0.584) 2.437 10.709 ( -1.609 -2.786 -5.070) 6.004 10.709 ( 1.609 2.786 -5.070) 6.004 12.204 ( -0.917 -1.589 2.402) 3.023 12.204 ( 0.917 1.589 2.402) 3.023 12.299 ( -0.581 -1.007 -4.817) 4.955 12.299 ( 0.581 1.007 -4.817) 4.955 12.567 ( -0.000 -0.000 -0.542) 0.542 12.702 ( -0.000 -0.000 -11.070) 11.070 12.843 ( -0.610 -1.057 16.054) 16.100 12.843 ( 0.610 1.057 16.054) 16.100 13.135 ( -0.000 -0.000 15.678) 15.678 13.185 ( -0.923 -1.599 -11.123) 11.275 13.185 ( 0.923 1.599 -11.123) 11.275 13.402 ( -0.000 -0.000 -4.952) 4.952 13.934 ( -0.000 -0.000 11.204) 11.204 14.126 ( -0.169 -0.293 5.188) 5.199 14.126 ( 0.169 0.293 5.188) 5.199 14.202 ( -0.420 -0.727 1.013) 1.315 14.202 ( 0.420 0.727 1.013) 1.315 14.251 ( -0.000 -0.000 -14.399) 14.399 14.360 ( -0.521 -0.903 0.041) 1.044 14.360 ( 0.521 0.903 0.041) 1.044 14.484 ( -1.383 -2.395 -9.077) 9.489 14.484 ( 1.383 2.395 -9.077) 9.489 14.504 ( -0.000 -0.000 21.988) 21.988 14.931 ( -0.000 -0.000 -6.926) 6.926 15.048 ( -0.000 -0.000 7.344) 7.344 15.093 ( -0.861 -1.491 6.957) 7.167 15.093 ( 0.861 1.491 6.957) 7.167 15.182 ( -0.000 -0.000 -3.880) 3.880 15.184 ( -0.100 -0.173 -0.436) 0.480 15.184 ( 0.100 0.173 -0.436) 0.480 15.187 ( 0.000 0.000 -4.721) 4.721 15.238 ( -0.000 -0.000 -4.517) 4.517 15.490 ( -0.795 -1.377 1.522) 2.201 15.490 ( 0.795 1.377 1.522) 2.201 15.549 ( -1.017 -1.761 -2.710) 3.389 15.549 ( 1.017 1.761 -2.710) 3.389 19.539 ( -0.000 -0.000 6.220) 6.220 19.731 ( -0.000 -0.000 -8.839) 8.839 19.880 ( -0.766 -1.326 2.042) 2.552 19.880 ( 0.766 1.326 2.042) 2.552 19.948 ( -1.058 -1.832 -3.327) 3.942 19.948 ( 1.058 1.832 -3.327) 3.942 25.147 ( -0.000 -0.000 6.910) 6.910 25.328 ( -0.000 -0.000 -7.267) 7.267 25.598 ( -2.254 -3.904 4.623) 6.457 25.598 ( 2.254 3.904 4.623) 6.457 25.708 ( -2.242 -3.882 -4.009) 6.014 25.708 ( 2.242 3.882 -4.009) 6.014 27.088 ( -0.000 -0.000 0.732) 0.732 27.107 ( -0.000 -0.000 -0.799) 0.799 27.252 ( -0.710 -1.231 0.736) 1.600 27.252 ( 0.710 1.231 0.736) 1.600 27.267 ( -0.774 -1.340 -0.037) 1.548 27.267 ( 0.774 1.340 -0.037) 1.548 27.310 ( -0.000 -0.000 6.359) 6.359 27.466 ( -0.000 -0.000 -5.912) 5.912 27.491 ( -0.858 -1.486 4.055) 4.403 27.491 ( 0.858 1.486 4.055) 4.403 27.578 ( -0.167 -0.290 0.784) 0.853 27.578 ( 0.167 0.290 0.784) 0.853 27.696 ( -2.056 -3.561 -1.142) 4.268 27.696 ( 2.056 3.561 -1.142) 4.268 27.703 ( -0.000 -0.000 9.201) 9.201 27.755 ( -2.424 -4.198 -3.379) 5.909 27.755 ( 2.424 4.198 -3.379) 5.909 27.925 ( -0.000 -0.000 -8.238) 8.238 27.946 ( -0.000 -0.000 1.319) 1.319 27.978 ( -1.166 -2.019 1.928) 3.025 27.978 ( 1.166 2.019 1.928) 3.025 27.979 ( -0.000 -0.000 -1.256) 1.256 28.050 ( -0.949 -1.643 -3.784) 4.233 28.050 ( 0.949 1.643 -3.784) 4.233 28.295 ( -0.616 -1.067 2.769) 3.030 28.295 ( 0.616 1.067 2.769) 3.030 28.320 ( 0.000 0.000 4.188) 4.188 28.359 ( -1.013 -1.754 -2.289) 3.057 28.359 ( 1.013 1.754 -2.289) 3.057 28.449 ( -0.000 -0.000 -6.051) 6.051 30.000 ( -0.000 -0.000 17.035) 17.035 30.254 ( -2.584 -4.475 10.288) 11.513 30.254 ( 2.584 4.475 10.288) 11.513 30.417 ( 0.000 0.000 -16.049) 16.049 30.514 ( -2.294 -3.973 -10.149) 11.138 30.514 ( 2.294 3.973 -10.149) 11.138 =================== 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 3/25272 10.0 473.837 473.837 370.227 0.000 -0.000 0.000 3/25272 20.0 33.056 33.056 35.620 0.000 -0.000 0.000 3/25272 30.0 10.223 10.223 11.631 0.000 -0.000 0.000 3/25272 40.0 5.380 5.380 6.220 0.000 -0.000 0.000 3/25272 50.0 3.576 3.576 4.174 0.000 -0.000 0.000 3/25272 60.0 2.682 2.682 3.158 0.000 -0.000 0.000 3/25272 70.0 2.157 2.157 2.565 0.000 -0.000 0.000 3/25272 80.0 1.814 1.814 2.181 0.000 -0.000 0.000 3/25272 90.0 1.572 1.572 1.913 0.000 -0.000 0.000 3/25272 100.0 1.392 1.392 1.717 0.000 -0.000 0.000 3/25272 110.0 1.252 1.252 1.567 -0.000 -0.000 0.000 3/25272 120.0 1.141 1.141 1.449 -0.000 -0.000 0.000 3/25272 130.0 1.049 1.049 1.352 -0.000 -0.000 0.000 3/25272 140.0 0.972 0.972 1.272 -0.000 -0.000 0.000 3/25272 150.0 0.907 0.907 1.204 -0.000 -0.000 0.000 3/25272 160.0 0.850 0.850 1.145 -0.000 -0.000 0.000 3/25272 170.0 0.801 0.801 1.093 -0.000 -0.000 0.000 3/25272 180.0 0.757 0.757 1.046 -0.000 -0.000 0.000 3/25272 190.0 0.718 0.718 1.005 -0.000 -0.000 0.000 3/25272 200.0 0.684 0.684 0.967 -0.000 -0.000 0.000 3/25272 210.0 0.653 0.653 0.932 -0.000 -0.000 0.000 3/25272 220.0 0.624 0.624 0.900 -0.000 -0.000 0.000 3/25272 230.0 0.598 0.598 0.870 -0.000 -0.000 0.000 3/25272 240.0 0.575 0.575 0.843 -0.000 -0.000 0.000 3/25272 250.0 0.553 0.553 0.817 -0.000 -0.000 0.000 3/25272 260.0 0.533 0.533 0.793 -0.000 -0.000 0.000 3/25272 270.0 0.515 0.515 0.770 -0.000 -0.000 0.000 3/25272 280.0 0.497 0.497 0.749 -0.000 -0.000 0.000 3/25272 290.0 0.481 0.481 0.728 -0.000 -0.000 0.000 3/25272 300.0 0.466 0.466 0.709 -0.000 -0.000 0.000 3/25272 310.0 0.452 0.452 0.691 -0.000 -0.000 0.000 3/25272 320.0 0.439 0.439 0.674 -0.000 -0.000 0.000 3/25272 330.0 0.427 0.427 0.658 -0.000 -0.000 0.000 3/25272 340.0 0.415 0.415 0.642 -0.000 -0.000 0.000 3/25272 350.0 0.404 0.404 0.627 -0.000 -0.000 0.000 3/25272 360.0 0.394 0.394 0.613 -0.000 -0.000 0.000 3/25272 370.0 0.384 0.384 0.599 -0.000 -0.000 0.000 3/25272 380.0 0.374 0.374 0.586 -0.000 -0.000 0.000 3/25272 390.0 0.365 0.365 0.574 -0.000 -0.000 0.000 3/25272 400.0 0.357 0.357 0.562 -0.000 -0.000 0.000 3/25272 410.0 0.349 0.349 0.550 -0.000 -0.000 0.000 3/25272 420.0 0.341 0.341 0.539 -0.000 -0.000 0.000 3/25272 430.0 0.334 0.334 0.529 -0.000 -0.000 0.000 3/25272 440.0 0.326 0.326 0.518 -0.000 -0.000 0.000 3/25272 450.0 0.320 0.320 0.508 -0.000 -0.000 0.000 3/25272 460.0 0.313 0.313 0.499 -0.000 -0.000 0.000 3/25272 470.0 0.307 0.307 0.490 -0.000 -0.000 0.000 3/25272 480.0 0.301 0.301 0.481 -0.000 -0.000 0.000 3/25272 490.0 0.295 0.295 0.472 -0.000 -0.000 0.000 3/25272 500.0 0.290 0.290 0.464 -0.000 -0.000 0.000 3/25272 510.0 0.284 0.284 0.456 -0.000 -0.000 0.000 3/25272 520.0 0.279 0.279 0.449 -0.000 -0.000 0.000 3/25272 530.0 0.274 0.274 0.441 -0.000 -0.000 0.000 3/25272 540.0 0.269 0.269 0.434 -0.000 -0.000 0.000 3/25272 550.0 0.265 0.265 0.427 -0.000 -0.000 0.000 3/25272 560.0 0.260 0.260 0.420 -0.000 -0.000 0.000 3/25272 570.0 0.256 0.256 0.414 -0.000 -0.000 0.000 3/25272 580.0 0.252 0.252 0.407 -0.000 -0.000 0.000 3/25272 590.0 0.248 0.248 0.401 -0.000 -0.000 0.000 3/25272 600.0 0.244 0.244 0.395 -0.000 -0.000 0.000 3/25272 610.0 0.240 0.240 0.389 -0.000 -0.000 0.000 3/25272 620.0 0.236 0.236 0.383 -0.000 -0.000 0.000 3/25272 630.0 0.233 0.233 0.378 -0.000 -0.000 0.000 3/25272 640.0 0.229 0.229 0.373 -0.000 -0.000 0.000 3/25272 650.0 0.226 0.226 0.367 -0.000 -0.000 0.000 3/25272 660.0 0.223 0.223 0.362 -0.000 -0.000 0.000 3/25272 670.0 0.219 0.219 0.357 -0.000 -0.000 0.000 3/25272 680.0 0.216 0.216 0.353 -0.000 -0.000 0.000 3/25272 690.0 0.213 0.213 0.348 -0.000 -0.000 0.000 3/25272 700.0 0.210 0.210 0.343 -0.000 -0.000 0.000 3/25272 710.0 0.208 0.208 0.339 -0.000 -0.000 0.000 3/25272 720.0 0.205 0.205 0.334 -0.000 -0.000 0.000 3/25272 730.0 0.202 0.202 0.330 -0.000 -0.000 0.000 3/25272 740.0 0.200 0.200 0.326 -0.000 -0.000 0.000 3/25272 750.0 0.197 0.197 0.322 -0.000 -0.000 0.000 3/25272 760.0 0.195 0.195 0.318 -0.000 -0.000 0.000 3/25272 770.0 0.192 0.192 0.314 -0.000 -0.000 0.000 3/25272 780.0 0.190 0.190 0.311 -0.000 -0.000 0.000 3/25272 790.0 0.187 0.187 0.307 -0.000 -0.000 0.000 3/25272 800.0 0.185 0.185 0.303 -0.000 -0.000 0.000 3/25272 810.0 0.183 0.183 0.300 -0.000 -0.000 0.000 3/25272 820.0 0.181 0.181 0.296 -0.000 -0.000 0.000 3/25272 830.0 0.179 0.179 0.293 -0.000 -0.000 0.000 3/25272 840.0 0.177 0.177 0.290 -0.000 -0.000 0.000 3/25272 850.0 0.175 0.175 0.287 -0.000 -0.000 0.000 3/25272 860.0 0.173 0.173 0.283 -0.000 -0.000 0.000 3/25272 870.0 0.171 0.171 0.280 -0.000 -0.000 0.000 3/25272 880.0 0.169 0.169 0.277 -0.000 -0.000 0.000 3/25272 890.0 0.167 0.167 0.274 -0.000 -0.000 0.000 3/25272 900.0 0.165 0.165 0.271 -0.000 -0.000 0.000 3/25272 910.0 0.163 0.163 0.269 -0.000 -0.000 0.000 3/25272 920.0 0.162 0.162 0.266 -0.000 -0.000 0.000 3/25272 930.0 0.160 0.160 0.263 -0.000 -0.000 0.000 3/25272 940.0 0.158 0.158 0.261 -0.000 -0.000 0.000 3/25272 950.0 0.157 0.157 0.258 -0.000 -0.000 0.000 3/25272 960.0 0.155 0.155 0.255 -0.000 -0.000 0.000 3/25272 970.0 0.154 0.154 0.253 -0.000 -0.000 0.000 3/25272 980.0 0.152 0.152 0.250 -0.000 -0.000 0.000 3/25272 990.0 0.151 0.151 0.248 -0.000 -0.000 0.000 3/25272 1000.0 0.149 0.149 0.246 -0.000 -0.000 0.000 3/25272 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:15:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|