----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:51:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.526745999999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.526745999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.526745999999997 Atomic positions (fractional): *1 Ge 0.09982377534092 0.90017622465908 0.40017622465908 72.640 2 Ge 0.09982377534092 0.59982377534092 0.90017622465908 72.640 3 Ge 0.40017622465908 0.40017622465908 0.40017622465908 72.640 4 Ge 0.40017622465908 0.09982377534092 0.90017622465908 72.640 5 Ge 0.59982377534092 0.90017622465908 0.09982377534092 72.640 6 Ge 0.59982377534092 0.59982377534092 0.59982377534092 72.640 7 Ge 0.90017622465908 0.09982377534092 0.59982377534092 72.640 8 Ge 0.90017622465908 0.40017622465908 0.09982377534092 72.640 *9 In 0.04009484361787 0.06099193711370 0.27837538140728 114.818 10 In 0.04009484361787 0.43900806288630 0.77837538140728 114.818 11 In 0.06099193711370 0.27837538140728 0.04009484361787 114.818 12 In 0.06099193711370 0.22162461859272 0.54009484361787 114.818 *13 In 0.22126020347651 0.72126020347651 0.77873979652349 114.818 14 In 0.22126020347651 0.77873979652349 0.27873979652349 114.818 15 In 0.22162461859272 0.95990515638213 0.56099193711370 114.818 16 In 0.22162461859272 0.54009484361787 0.06099193711370 114.818 17 In 0.27837538140728 0.04009484361787 0.06099193711370 114.818 18 In 0.27837538140728 0.45990515638213 0.56099193711370 114.818 19 In 0.27873979652349 0.22126020347651 0.77873979652349 114.818 20 In 0.27873979652349 0.27873979652349 0.27873979652349 114.818 21 In 0.43900806288630 0.72162461859272 0.54009484361787 114.818 22 In 0.43900806288630 0.77837538140728 0.04009484361787 114.818 23 In 0.45990515638213 0.56099193711370 0.27837538140728 114.818 24 In 0.45990515638213 0.93900806288630 0.77837538140728 114.818 25 In 0.54009484361787 0.06099193711370 0.22162461859272 114.818 26 In 0.54009484361787 0.43900806288630 0.72162461859272 114.818 27 In 0.56099193711370 0.22162461859272 0.95990515638213 114.818 28 In 0.56099193711370 0.27837538140728 0.45990515638213 114.818 29 In 0.72126020347651 0.72126020347651 0.72126020347651 114.818 30 In 0.72126020347651 0.77873979652349 0.22126020347651 114.818 31 In 0.72162461859272 0.95990515638213 0.93900806288630 114.818 32 In 0.72162461859272 0.54009484361787 0.43900806288630 114.818 33 In 0.77837538140728 0.45990515638213 0.93900806288630 114.818 34 In 0.77837538140728 0.04009484361787 0.43900806288630 114.818 35 In 0.77873979652349 0.22126020347651 0.72126020347651 114.818 36 In 0.77873979652349 0.27873979652349 0.22126020347651 114.818 37 In 0.93900806288630 0.72162461859272 0.95990515638213 114.818 38 In 0.93900806288630 0.77837538140728 0.45990515638213 114.818 39 In 0.95990515638213 0.93900806288630 0.72162461859272 114.818 40 In 0.95990515638213 0.56099193711370 0.22162461859272 114.818 *41 Se 0.42649179643579 0.57350820356421 0.07350820356421 78.960 42 Se 0.57350820356421 0.07350820356421 0.42649179643579 78.960 43 Se 0.92649179643579 0.92649179643579 0.92649179643579 78.960 44 Se 0.92649179643579 0.57350820356421 0.42649179643579 78.960 *45 Se 0.07158844348159 0.26246712981844 0.32961739505815 78.960 46 Se 0.07158844348159 0.23753287018156 0.82961739505815 78.960 47 Se 0.07350820356421 0.42649179643579 0.57350820356421 78.960 48 Se 0.07350820356421 0.07350820356421 0.07350820356421 78.960 49 Se 0.17038260494185 0.92841155651841 0.76246712981844 78.960 50 Se 0.17038260494185 0.57158844348159 0.26246712981844 78.960 51 Se 0.23753287018156 0.67038260494185 0.57158844348159 78.960 52 Se 0.23753287018156 0.82961739505815 0.07158844348159 78.960 53 Se 0.26246712981844 0.17038260494185 0.57158844348159 78.960 54 Se 0.26246712981844 0.32961739505815 0.07158844348159 78.960 55 Se 0.32961739505815 0.07158844348159 0.26246712981844 78.960 56 Se 0.32961739505815 0.42841155651841 0.76246712981844 78.960 57 Se 0.42649179643579 0.92649179643579 0.57350820356421 78.960 58 Se 0.42841155651841 0.76246712981844 0.32961739505815 78.960 59 Se 0.42841155651841 0.73753287018156 0.82961739505815 78.960 60 Se 0.57158844348159 0.26246712981844 0.17038260494185 78.960 61 Se 0.57158844348159 0.23753287018156 0.67038260494185 78.960 62 Se 0.57350820356421 0.42649179643579 0.92649179643579 78.960 63 Se 0.67038260494185 0.57158844348159 0.23753287018156 78.960 64 Se 0.67038260494185 0.92841155651841 0.73753287018156 78.960 65 Se 0.73753287018156 0.67038260494185 0.92841155651841 78.960 66 Se 0.73753287018156 0.82961739505815 0.42841155651841 78.960 67 Se 0.76246712981844 0.17038260494185 0.92841155651841 78.960 68 Se 0.76246712981844 0.32961739505815 0.42841155651841 78.960 69 Se 0.82961739505815 0.42841155651841 0.73753287018156 78.960 70 Se 0.82961739505815 0.07158844348159 0.23753287018156 78.960 71 Se 0.92841155651841 0.73753287018156 0.67038260494185 78.960 72 Se 0.92841155651841 0.76246712981844 0.17038260494185 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.526745999999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.526745999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.526745999999997 Atomic positions (fractional): *1 Ge 0.09982377534092 0.90017622465908 0.40017622465908 72.640 > 1 2 Ge 0.09982377534092 0.59982377534092 0.90017622465908 72.640 > 2 3 Ge 0.40017622465908 0.40017622465908 0.40017622465908 72.640 > 3 4 Ge 0.40017622465908 0.09982377534092 0.90017622465908 72.640 > 4 5 Ge 0.59982377534092 0.90017622465908 0.09982377534092 72.640 > 5 6 Ge 0.59982377534092 0.59982377534092 0.59982377534092 72.640 > 6 7 Ge 0.90017622465908 0.09982377534092 0.59982377534092 72.640 > 7 8 Ge 0.90017622465908 0.40017622465908 0.09982377534092 72.640 > 8 *9 In 0.04009484361787 0.06099193711370 0.27837538140728 114.818 > 9 10 In 0.04009484361787 0.43900806288630 0.77837538140728 114.818 > 10 11 In 0.06099193711370 0.27837538140728 0.04009484361787 114.818 > 11 12 In 0.06099193711370 0.22162461859272 0.54009484361787 114.818 > 12 *13 In 0.22126020347651 0.72126020347651 0.77873979652349 114.818 > 13 14 In 0.22126020347651 0.77873979652349 0.27873979652349 114.818 > 14 15 In 0.22162461859272 0.95990515638213 0.56099193711370 114.818 > 15 16 In 0.22162461859272 0.54009484361787 0.06099193711370 114.818 > 16 17 In 0.27837538140728 0.04009484361787 0.06099193711370 114.818 > 17 18 In 0.27837538140728 0.45990515638213 0.56099193711370 114.818 > 18 19 In 0.27873979652349 0.22126020347651 0.77873979652349 114.818 > 19 20 In 0.27873979652349 0.27873979652349 0.27873979652349 114.818 > 20 21 In 0.43900806288630 0.72162461859272 0.54009484361787 114.818 > 21 22 In 0.43900806288630 0.77837538140728 0.04009484361787 114.818 > 22 23 In 0.45990515638213 0.56099193711370 0.27837538140728 114.818 > 23 24 In 0.45990515638213 0.93900806288630 0.77837538140728 114.818 > 24 25 In 0.54009484361787 0.06099193711370 0.22162461859272 114.818 > 25 26 In 0.54009484361787 0.43900806288630 0.72162461859272 114.818 > 26 27 In 0.56099193711370 0.22162461859272 0.95990515638213 114.818 > 27 28 In 0.56099193711370 0.27837538140728 0.45990515638213 114.818 > 28 29 In 0.72126020347651 0.72126020347651 0.72126020347651 114.818 > 29 30 In 0.72126020347651 0.77873979652349 0.22126020347651 114.818 > 30 31 In 0.72162461859272 0.95990515638213 0.93900806288630 114.818 > 31 32 In 0.72162461859272 0.54009484361787 0.43900806288630 114.818 > 32 33 In 0.77837538140728 0.45990515638213 0.93900806288630 114.818 > 33 34 In 0.77837538140728 0.04009484361787 0.43900806288630 114.818 > 34 35 In 0.77873979652349 0.22126020347651 0.72126020347651 114.818 > 35 36 In 0.77873979652349 0.27873979652349 0.22126020347651 114.818 > 36 37 In 0.93900806288630 0.72162461859272 0.95990515638213 114.818 > 37 38 In 0.93900806288630 0.77837538140728 0.45990515638213 114.818 > 38 39 In 0.95990515638213 0.93900806288630 0.72162461859272 114.818 > 39 40 In 0.95990515638213 0.56099193711370 0.22162461859272 114.818 > 40 *41 Se 0.42649179643579 0.57350820356421 0.07350820356421 78.960 > 41 42 Se 0.57350820356421 0.07350820356421 0.42649179643579 78.960 > 42 43 Se 0.92649179643579 0.92649179643579 0.92649179643579 78.960 > 43 44 Se 0.92649179643579 0.57350820356421 0.42649179643579 78.960 > 44 *45 Se 0.07158844348159 0.26246712981844 0.32961739505815 78.960 > 45 46 Se 0.07158844348159 0.23753287018156 0.82961739505815 78.960 > 46 47 Se 0.07350820356421 0.42649179643579 0.57350820356421 78.960 > 47 48 Se 0.07350820356421 0.07350820356421 0.07350820356421 78.960 > 48 49 Se 0.17038260494185 0.92841155651841 0.76246712981844 78.960 > 49 50 Se 0.17038260494185 0.57158844348159 0.26246712981844 78.960 > 50 51 Se 0.23753287018156 0.67038260494185 0.57158844348159 78.960 > 51 52 Se 0.23753287018156 0.82961739505815 0.07158844348159 78.960 > 52 53 Se 0.26246712981844 0.17038260494185 0.57158844348159 78.960 > 53 54 Se 0.26246712981844 0.32961739505815 0.07158844348159 78.960 > 54 55 Se 0.32961739505815 0.07158844348159 0.26246712981844 78.960 > 55 56 Se 0.32961739505815 0.42841155651841 0.76246712981844 78.960 > 56 57 Se 0.42649179643579 0.92649179643579 0.57350820356421 78.960 > 57 58 Se 0.42841155651841 0.76246712981844 0.32961739505815 78.960 > 58 59 Se 0.42841155651841 0.73753287018156 0.82961739505815 78.960 > 59 60 Se 0.57158844348159 0.26246712981844 0.17038260494185 78.960 > 60 61 Se 0.57158844348159 0.23753287018156 0.67038260494185 78.960 > 61 62 Se 0.57350820356421 0.42649179643579 0.92649179643579 78.960 > 62 63 Se 0.67038260494185 0.57158844348159 0.23753287018156 78.960 > 63 64 Se 0.67038260494185 0.92841155651841 0.73753287018156 78.960 > 64 65 Se 0.73753287018156 0.67038260494185 0.92841155651841 78.960 > 65 66 Se 0.73753287018156 0.82961739505815 0.42841155651841 78.960 > 66 67 Se 0.76246712981844 0.17038260494185 0.92841155651841 78.960 > 67 68 Se 0.76246712981844 0.32961739505815 0.42841155651841 78.960 > 68 69 Se 0.82961739505815 0.42841155651841 0.73753287018156 78.960 > 69 70 Se 0.82961739505815 0.07158844348159 0.23753287018156 78.960 > 70 71 Se 0.92841155651841 0.73753287018156 0.67038260494185 78.960 > 71 72 Se 0.92841155651841 0.76246712981844 0.17038260494185 78.960 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.526745999999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.526745999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.526745999999997 Atomic positions (fractional): *1 Ge 0.09982377534092 0.90017622465908 0.40017622465908 72.640 > 1 2 Ge 0.09982377534092 0.59982377534092 0.90017622465908 72.640 > 2 3 Ge 0.40017622465908 0.40017622465908 0.40017622465908 72.640 > 3 4 Ge 0.40017622465908 0.09982377534092 0.90017622465908 72.640 > 4 5 Ge 0.59982377534092 0.90017622465908 0.09982377534092 72.640 > 5 6 Ge 0.59982377534092 0.59982377534092 0.59982377534092 72.640 > 6 7 Ge 0.90017622465908 0.09982377534092 0.59982377534092 72.640 > 7 8 Ge 0.90017622465908 0.40017622465908 0.09982377534092 72.640 > 8 *9 In 0.04009484361787 0.06099193711370 0.27837538140728 114.818 > 9 10 In 0.04009484361787 0.43900806288630 0.77837538140728 114.818 > 10 11 In 0.06099193711370 0.27837538140728 0.04009484361787 114.818 > 11 12 In 0.06099193711370 0.22162461859272 0.54009484361787 114.818 > 12 *13 In 0.22126020347651 0.72126020347651 0.77873979652349 114.818 > 13 14 In 0.22126020347651 0.77873979652349 0.27873979652349 114.818 > 14 15 In 0.22162461859272 0.95990515638213 0.56099193711370 114.818 > 15 16 In 0.22162461859272 0.54009484361787 0.06099193711370 114.818 > 16 17 In 0.27837538140728 0.04009484361787 0.06099193711370 114.818 > 17 18 In 0.27837538140728 0.45990515638213 0.56099193711370 114.818 > 18 19 In 0.27873979652349 0.22126020347651 0.77873979652349 114.818 > 19 20 In 0.27873979652349 0.27873979652349 0.27873979652349 114.818 > 20 21 In 0.43900806288630 0.72162461859272 0.54009484361787 114.818 > 21 22 In 0.43900806288630 0.77837538140728 0.04009484361787 114.818 > 22 23 In 0.45990515638213 0.56099193711370 0.27837538140728 114.818 > 23 24 In 0.45990515638213 0.93900806288630 0.77837538140728 114.818 > 24 25 In 0.54009484361787 0.06099193711370 0.22162461859272 114.818 > 25 26 In 0.54009484361787 0.43900806288630 0.72162461859272 114.818 > 26 27 In 0.56099193711370 0.22162461859272 0.95990515638213 114.818 > 27 28 In 0.56099193711370 0.27837538140728 0.45990515638213 114.818 > 28 29 In 0.72126020347651 0.72126020347651 0.72126020347651 114.818 > 29 30 In 0.72126020347651 0.77873979652349 0.22126020347651 114.818 > 30 31 In 0.72162461859272 0.95990515638213 0.93900806288630 114.818 > 31 32 In 0.72162461859272 0.54009484361787 0.43900806288630 114.818 > 32 33 In 0.77837538140728 0.45990515638213 0.93900806288630 114.818 > 33 34 In 0.77837538140728 0.04009484361787 0.43900806288630 114.818 > 34 35 In 0.77873979652349 0.22126020347651 0.72126020347651 114.818 > 35 36 In 0.77873979652349 0.27873979652349 0.22126020347651 114.818 > 36 37 In 0.93900806288630 0.72162461859272 0.95990515638213 114.818 > 37 38 In 0.93900806288630 0.77837538140728 0.45990515638213 114.818 > 38 39 In 0.95990515638213 0.93900806288630 0.72162461859272 114.818 > 39 40 In 0.95990515638213 0.56099193711370 0.22162461859272 114.818 > 40 *41 Se 0.42649179643579 0.57350820356421 0.07350820356421 78.960 > 41 42 Se 0.57350820356421 0.07350820356421 0.42649179643579 78.960 > 42 43 Se 0.92649179643579 0.92649179643579 0.92649179643579 78.960 > 43 44 Se 0.92649179643579 0.57350820356421 0.42649179643579 78.960 > 44 *45 Se 0.07158844348159 0.26246712981844 0.32961739505815 78.960 > 45 46 Se 0.07158844348159 0.23753287018156 0.82961739505815 78.960 > 46 47 Se 0.07350820356421 0.42649179643579 0.57350820356421 78.960 > 47 48 Se 0.07350820356421 0.07350820356421 0.07350820356421 78.960 > 48 49 Se 0.17038260494185 0.92841155651841 0.76246712981844 78.960 > 49 50 Se 0.17038260494185 0.57158844348159 0.26246712981844 78.960 > 50 51 Se 0.23753287018156 0.67038260494185 0.57158844348159 78.960 > 51 52 Se 0.23753287018156 0.82961739505815 0.07158844348159 78.960 > 52 53 Se 0.26246712981844 0.17038260494185 0.57158844348159 78.960 > 53 54 Se 0.26246712981844 0.32961739505815 0.07158844348159 78.960 > 54 55 Se 0.32961739505815 0.07158844348159 0.26246712981844 78.960 > 55 56 Se 0.32961739505815 0.42841155651841 0.76246712981844 78.960 > 56 57 Se 0.42649179643579 0.92649179643579 0.57350820356421 78.960 > 57 58 Se 0.42841155651841 0.76246712981844 0.32961739505815 78.960 > 58 59 Se 0.42841155651841 0.73753287018156 0.82961739505815 78.960 > 59 60 Se 0.57158844348159 0.26246712981844 0.17038260494185 78.960 > 60 61 Se 0.57158844348159 0.23753287018156 0.67038260494185 78.960 > 61 62 Se 0.57350820356421 0.42649179643579 0.92649179643579 78.960 > 62 63 Se 0.67038260494185 0.57158844348159 0.23753287018156 78.960 > 63 64 Se 0.67038260494185 0.92841155651841 0.73753287018156 78.960 > 64 65 Se 0.73753287018156 0.67038260494185 0.92841155651841 78.960 > 65 66 Se 0.73753287018156 0.82961739505815 0.42841155651841 78.960 > 66 67 Se 0.76246712981844 0.17038260494185 0.92841155651841 78.960 > 67 68 Se 0.76246712981844 0.32961739505815 0.42841155651841 78.960 > 68 69 Se 0.82961739505815 0.42841155651841 0.73753287018156 78.960 > 69 70 Se 0.82961739505815 0.07158844348159 0.23753287018156 78.960 > 70 71 Se 0.92841155651841 0.73753287018156 0.67038260494185 78.960 > 71 72 Se 0.92841155651841 0.76246712981844 0.17038260494185 78.960 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.9192105 0.0000000 0.0000000 0.0000000 13.9192105 0.0000000 0.0000000 0.0000000 13.9192105 -------------------------- Born effective charges -------------------------- 1 Ge -0.2675086 -0.0023107 0.0470400 0.0470400 -0.2675086 0.0023107 -0.0023107 -0.0470400 -0.2675086 2 Ge -0.2675086 0.0023107 0.0470400 -0.0470400 -0.2675086 -0.0023107 -0.0023107 0.0470400 -0.2675086 3 Ge -0.2675086 0.0023107 -0.0470400 -0.0470400 -0.2675086 0.0023107 0.0023107 -0.0470400 -0.2675086 4 Ge -0.2675086 -0.0023107 -0.0470400 0.0470400 -0.2675086 -0.0023107 0.0023107 0.0470400 -0.2675086 5 Ge -0.2675086 -0.0023107 -0.0470400 0.0470400 -0.2675086 -0.0023107 0.0023107 0.0470400 -0.2675086 6 Ge -0.2675086 0.0023107 -0.0470400 -0.0470400 -0.2675086 0.0023107 0.0023107 -0.0470400 -0.2675086 7 Ge -0.2675086 -0.0023107 0.0470400 0.0470400 -0.2675086 0.0023107 -0.0023107 -0.0470400 -0.2675086 8 Ge -0.2675086 0.0023107 0.0470400 -0.0470400 -0.2675086 -0.0023107 -0.0023107 0.0470400 -0.2675086 9 In 2.7780974 0.2129280 -0.1031006 -0.3559700 2.4818424 -0.9034509 -0.1731595 0.1547330 2.3993639 10 In 2.7780974 -0.2129280 -0.1031006 0.3559700 2.4818424 0.9034509 -0.1731595 -0.1547330 2.3993639 11 In 2.4818424 -0.9034509 -0.3559700 0.1547330 2.3993639 -0.1731595 0.2129280 -0.1031006 2.7780974 12 In 2.4818424 0.9034509 -0.3559700 -0.1547330 2.3993639 0.1731595 0.2129280 0.1031006 2.7780974 13 In 2.7716978 -0.4298151 -0.5688484 0.5688484 2.7716978 0.4298151 0.4298151 -0.5688484 2.7716978 14 In 2.7716978 0.4298151 -0.5688484 -0.5688484 2.7716978 -0.4298151 0.4298151 0.5688484 2.7716978 15 In 2.3993639 -0.1731595 -0.1547330 -0.1031006 2.7780974 -0.2129280 0.9034509 0.3559700 2.4818424 16 In 2.3993639 0.1731595 -0.1547330 0.1031006 2.7780974 0.2129280 0.9034509 -0.3559700 2.4818424 17 In 2.3993639 -0.1731595 0.1547330 -0.1031006 2.7780974 0.2129280 -0.9034509 -0.3559700 2.4818424 18 In 2.3993639 0.1731595 0.1547330 0.1031006 2.7780974 -0.2129280 -0.9034509 0.3559700 2.4818424 19 In 2.7716978 0.4298151 0.5688484 -0.5688484 2.7716978 0.4298151 -0.4298151 -0.5688484 2.7716978 20 In 2.7716978 -0.4298151 0.5688484 0.5688484 2.7716978 -0.4298151 -0.4298151 0.5688484 2.7716978 21 In 2.4818424 -0.9034509 0.3559700 0.1547330 2.3993639 0.1731595 -0.2129280 0.1031006 2.7780974 22 In 2.4818424 0.9034509 0.3559700 -0.1547330 2.3993639 -0.1731595 -0.2129280 -0.1031006 2.7780974 23 In 2.7780974 -0.2129280 0.1031006 0.3559700 2.4818424 -0.9034509 0.1731595 0.1547330 2.3993639 24 In 2.7780974 0.2129280 0.1031006 -0.3559700 2.4818424 0.9034509 0.1731595 -0.1547330 2.3993639 25 In 2.7780974 0.2129280 0.1031006 -0.3559700 2.4818424 0.9034509 0.1731595 -0.1547330 2.3993639 26 In 2.7780974 -0.2129280 0.1031006 0.3559700 2.4818424 -0.9034509 0.1731595 0.1547330 2.3993639 27 In 2.4818424 0.9034509 0.3559700 -0.1547330 2.3993639 -0.1731595 -0.2129280 -0.1031006 2.7780974 28 In 2.4818424 -0.9034509 0.3559700 0.1547330 2.3993639 0.1731595 -0.2129280 0.1031006 2.7780974 29 In 2.7716978 -0.4298151 0.5688484 0.5688484 2.7716978 -0.4298151 -0.4298151 0.5688484 2.7716978 30 In 2.7716978 0.4298151 0.5688484 -0.5688484 2.7716978 0.4298151 -0.4298151 -0.5688484 2.7716978 31 In 2.3993639 -0.1731595 0.1547330 -0.1031006 2.7780974 0.2129280 -0.9034509 -0.3559700 2.4818424 32 In 2.3993639 0.1731595 0.1547330 0.1031006 2.7780974 -0.2129280 -0.9034509 0.3559700 2.4818424 33 In 2.3993639 0.1731595 -0.1547330 0.1031006 2.7780974 0.2129280 0.9034509 -0.3559700 2.4818424 34 In 2.3993639 -0.1731595 -0.1547330 -0.1031006 2.7780974 -0.2129280 0.9034509 0.3559700 2.4818424 35 In 2.7716978 0.4298151 -0.5688484 -0.5688484 2.7716978 -0.4298151 0.4298151 0.5688484 2.7716978 36 In 2.7716978 -0.4298151 -0.5688484 0.5688484 2.7716978 0.4298151 0.4298151 -0.5688484 2.7716978 37 In 2.4818424 -0.9034509 -0.3559700 0.1547330 2.3993639 -0.1731595 0.2129280 -0.1031006 2.7780974 38 In 2.4818424 0.9034509 -0.3559700 -0.1547330 2.3993639 0.1731595 0.2129280 0.1031006 2.7780974 39 In 2.7780974 0.2129280 -0.1031006 -0.3559700 2.4818424 -0.9034509 -0.1731595 0.1547330 2.3993639 40 In 2.7780974 -0.2129280 -0.1031006 0.3559700 2.4818424 0.9034509 -0.1731595 -0.1547330 2.3993639 41 Se -2.1673076 -0.7056834 -0.5958271 -0.5958271 -2.1673076 0.7056834 -0.7056834 0.5958271 -2.1673076 42 Se -2.1673076 0.7056834 -0.5958271 0.5958271 -2.1673076 -0.7056834 -0.7056834 -0.5958271 -2.1673076 43 Se -2.1673076 0.7056834 0.5958271 0.5958271 -2.1673076 0.7056834 0.7056834 0.5958271 -2.1673076 44 Se -2.1673076 -0.7056834 0.5958271 -0.5958271 -2.1673076 -0.7056834 0.7056834 -0.5958271 -2.1673076 45 Se -2.5827589 -0.5116512 0.3410795 -0.5494386 -2.4905538 0.2872167 0.4195718 -0.0264101 -2.9228726 46 Se -2.5827589 0.5116512 0.3410795 0.5494386 -2.4905538 -0.2872167 0.4195718 0.0264101 -2.9228726 47 Se -2.1673076 -0.7056834 0.5958271 -0.5958271 -2.1673076 -0.7056834 0.7056834 -0.5958271 -2.1673076 48 Se -2.1673076 0.7056834 0.5958271 0.5958271 -2.1673076 0.7056834 0.7056834 0.5958271 -2.1673076 49 Se -2.9228726 0.4195718 0.0264101 0.3410795 -2.5827589 0.5116512 -0.2872167 0.5494386 -2.4905538 50 Se -2.9228726 -0.4195718 0.0264101 -0.3410795 -2.5827589 -0.5116512 -0.2872167 -0.5494386 -2.4905538 51 Se -2.4905538 0.2872167 0.5494386 -0.0264101 -2.9228726 -0.4195718 0.5116512 -0.3410795 -2.5827589 52 Se -2.4905538 -0.2872167 0.5494386 0.0264101 -2.9228726 0.4195718 0.5116512 0.3410795 -2.5827589 53 Se -2.4905538 -0.2872167 -0.5494386 0.0264101 -2.9228726 -0.4195718 -0.5116512 -0.3410795 -2.5827589 54 Se -2.4905538 0.2872167 -0.5494386 -0.0264101 -2.9228726 0.4195718 -0.5116512 0.3410795 -2.5827589 55 Se -2.9228726 0.4195718 -0.0264101 0.3410795 -2.5827589 -0.5116512 0.2872167 -0.5494386 -2.4905538 56 Se -2.9228726 -0.4195718 -0.0264101 -0.3410795 -2.5827589 0.5116512 0.2872167 0.5494386 -2.4905538 57 Se -2.1673076 0.7056834 -0.5958271 0.5958271 -2.1673076 -0.7056834 -0.7056834 -0.5958271 -2.1673076 58 Se -2.5827589 0.5116512 -0.3410795 0.5494386 -2.4905538 0.2872167 -0.4195718 -0.0264101 -2.9228726 59 Se -2.5827589 -0.5116512 -0.3410795 -0.5494386 -2.4905538 -0.2872167 -0.4195718 0.0264101 -2.9228726 60 Se -2.5827589 -0.5116512 -0.3410795 -0.5494386 -2.4905538 -0.2872167 -0.4195718 0.0264101 -2.9228726 61 Se -2.5827589 0.5116512 -0.3410795 0.5494386 -2.4905538 0.2872167 -0.4195718 -0.0264101 -2.9228726 62 Se -2.1673076 -0.7056834 -0.5958271 -0.5958271 -2.1673076 0.7056834 -0.7056834 0.5958271 -2.1673076 63 Se -2.9228726 -0.4195718 -0.0264101 -0.3410795 -2.5827589 0.5116512 0.2872167 0.5494386 -2.4905538 64 Se -2.9228726 0.4195718 -0.0264101 0.3410795 -2.5827589 -0.5116512 0.2872167 -0.5494386 -2.4905538 65 Se -2.4905538 0.2872167 -0.5494386 -0.0264101 -2.9228726 0.4195718 -0.5116512 0.3410795 -2.5827589 66 Se -2.4905538 -0.2872167 -0.5494386 0.0264101 -2.9228726 -0.4195718 -0.5116512 -0.3410795 -2.5827589 67 Se -2.4905538 -0.2872167 0.5494386 0.0264101 -2.9228726 0.4195718 0.5116512 0.3410795 -2.5827589 68 Se -2.4905538 0.2872167 0.5494386 -0.0264101 -2.9228726 -0.4195718 0.5116512 -0.3410795 -2.5827589 69 Se -2.9228726 -0.4195718 0.0264101 -0.3410795 -2.5827589 -0.5116512 -0.2872167 -0.5494386 -2.4905538 70 Se -2.9228726 0.4195718 0.0264101 0.3410795 -2.5827589 0.5116512 -0.2872167 0.5494386 -2.4905538 71 Se -2.5827589 -0.5116512 0.3410795 -0.5494386 -2.4905538 0.2872167 0.4195718 -0.0264101 -2.9228726 72 Se -2.5827589 0.5116512 0.3410795 0.5494386 -2.4905538 -0.2872167 0.4195718 0.0264101 -2.9228726 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 138 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 10), data: (648, 28) @ (28, 10) |-- (148, 138), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.747 Solver_block: 200 / 400 - Time: 0.753 Solver_block: 300 / 400 - Time: 0.759 Solver_block: 400 / 400 - Time: 0.761 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.164 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 138 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 10), data: (648, 28) @ (28, 10) |-- (148, 138), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:52:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:52:09]------------------------- 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: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.526745999999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.526745999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.526745999999997 Atomic positions (fractional): 1 Ge 0.09982377534092 0.90017622465908 0.40017622465908 72.640 2 Ge 0.09982377534092 0.59982377534092 0.90017622465908 72.640 3 Ge 0.40017622465908 0.40017622465908 0.40017622465908 72.640 4 Ge 0.40017622465908 0.09982377534092 0.90017622465908 72.640 5 Ge 0.59982377534092 0.90017622465908 0.09982377534092 72.640 6 Ge 0.59982377534092 0.59982377534092 0.59982377534092 72.640 7 Ge 0.90017622465908 0.09982377534092 0.59982377534092 72.640 8 Ge 0.90017622465908 0.40017622465908 0.09982377534092 72.640 9 In 0.04009484361787 0.06099193711370 0.27837538140728 114.818 10 In 0.04009484361787 0.43900806288630 0.77837538140728 114.818 11 In 0.06099193711370 0.27837538140728 0.04009484361787 114.818 12 In 0.06099193711370 0.22162461859272 0.54009484361787 114.818 13 In 0.22126020347651 0.72126020347651 0.77873979652349 114.818 14 In 0.22126020347651 0.77873979652349 0.27873979652349 114.818 15 In 0.22162461859272 0.95990515638213 0.56099193711370 114.818 16 In 0.22162461859272 0.54009484361787 0.06099193711370 114.818 17 In 0.27837538140728 0.04009484361787 0.06099193711370 114.818 18 In 0.27837538140728 0.45990515638213 0.56099193711370 114.818 19 In 0.27873979652349 0.22126020347651 0.77873979652349 114.818 20 In 0.27873979652349 0.27873979652349 0.27873979652349 114.818 21 In 0.43900806288630 0.72162461859272 0.54009484361787 114.818 22 In 0.43900806288630 0.77837538140728 0.04009484361787 114.818 23 In 0.45990515638213 0.56099193711370 0.27837538140728 114.818 24 In 0.45990515638213 0.93900806288630 0.77837538140728 114.818 25 In 0.54009484361787 0.06099193711370 0.22162461859272 114.818 26 In 0.54009484361787 0.43900806288630 0.72162461859272 114.818 27 In 0.56099193711370 0.22162461859272 0.95990515638213 114.818 28 In 0.56099193711370 0.27837538140728 0.45990515638213 114.818 29 In 0.72126020347651 0.72126020347651 0.72126020347651 114.818 30 In 0.72126020347651 0.77873979652349 0.22126020347651 114.818 31 In 0.72162461859272 0.95990515638213 0.93900806288630 114.818 32 In 0.72162461859272 0.54009484361787 0.43900806288630 114.818 33 In 0.77837538140728 0.45990515638213 0.93900806288630 114.818 34 In 0.77837538140728 0.04009484361787 0.43900806288630 114.818 35 In 0.77873979652349 0.22126020347651 0.72126020347651 114.818 36 In 0.77873979652349 0.27873979652349 0.22126020347651 114.818 37 In 0.93900806288630 0.72162461859272 0.95990515638213 114.818 38 In 0.93900806288630 0.77837538140728 0.45990515638213 114.818 39 In 0.95990515638213 0.93900806288630 0.72162461859272 114.818 40 In 0.95990515638213 0.56099193711370 0.22162461859272 114.818 41 Se 0.42649179643579 0.57350820356421 0.07350820356421 78.960 42 Se 0.57350820356421 0.07350820356421 0.42649179643579 78.960 43 Se 0.92649179643579 0.92649179643579 0.92649179643579 78.960 44 Se 0.92649179643579 0.57350820356421 0.42649179643579 78.960 45 Se 0.07158844348159 0.26246712981844 0.32961739505815 78.960 46 Se 0.07158844348159 0.23753287018156 0.82961739505815 78.960 47 Se 0.07350820356421 0.42649179643579 0.57350820356421 78.960 48 Se 0.07350820356421 0.07350820356421 0.07350820356421 78.960 49 Se 0.17038260494185 0.92841155651841 0.76246712981844 78.960 50 Se 0.17038260494185 0.57158844348159 0.26246712981844 78.960 51 Se 0.23753287018156 0.67038260494185 0.57158844348159 78.960 52 Se 0.23753287018156 0.82961739505815 0.07158844348159 78.960 53 Se 0.26246712981844 0.17038260494185 0.57158844348159 78.960 54 Se 0.26246712981844 0.32961739505815 0.07158844348159 78.960 55 Se 0.32961739505815 0.07158844348159 0.26246712981844 78.960 56 Se 0.32961739505815 0.42841155651841 0.76246712981844 78.960 57 Se 0.42649179643579 0.92649179643579 0.57350820356421 78.960 58 Se 0.42841155651841 0.76246712981844 0.32961739505815 78.960 59 Se 0.42841155651841 0.73753287018156 0.82961739505815 78.960 60 Se 0.57158844348159 0.26246712981844 0.17038260494185 78.960 61 Se 0.57158844348159 0.23753287018156 0.67038260494185 78.960 62 Se 0.57350820356421 0.42649179643579 0.92649179643579 78.960 63 Se 0.67038260494185 0.57158844348159 0.23753287018156 78.960 64 Se 0.67038260494185 0.92841155651841 0.73753287018156 78.960 65 Se 0.73753287018156 0.67038260494185 0.92841155651841 78.960 66 Se 0.73753287018156 0.82961739505815 0.42841155651841 78.960 67 Se 0.76246712981844 0.17038260494185 0.92841155651841 78.960 68 Se 0.76246712981844 0.32961739505815 0.42841155651841 78.960 69 Se 0.82961739505815 0.42841155651841 0.73753287018156 78.960 70 Se 0.82961739505815 0.07158844348159 0.23753287018156 78.960 71 Se 0.92841155651841 0.73753287018156 0.67038260494185 78.960 72 Se 0.92841155651841 0.76246712981844 0.17038260494185 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.526745999999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.526745999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.526745999999997 Atomic positions (fractional): 1 Ge 0.09982377534092 0.90017622465908 0.40017622465908 72.640 > 1 2 Ge 0.09982377534092 0.59982377534092 0.90017622465908 72.640 > 2 3 Ge 0.40017622465908 0.40017622465908 0.40017622465908 72.640 > 3 4 Ge 0.40017622465908 0.09982377534092 0.90017622465908 72.640 > 4 5 Ge 0.59982377534092 0.90017622465908 0.09982377534092 72.640 > 5 6 Ge 0.59982377534092 0.59982377534092 0.59982377534092 72.640 > 6 7 Ge 0.90017622465908 0.09982377534092 0.59982377534092 72.640 > 7 8 Ge 0.90017622465908 0.40017622465908 0.09982377534092 72.640 > 8 9 In 0.04009484361787 0.06099193711370 0.27837538140728 114.818 > 9 10 In 0.04009484361787 0.43900806288630 0.77837538140728 114.818 > 10 11 In 0.06099193711370 0.27837538140728 0.04009484361787 114.818 > 11 12 In 0.06099193711370 0.22162461859272 0.54009484361787 114.818 > 12 13 In 0.22126020347651 0.72126020347651 0.77873979652349 114.818 > 13 14 In 0.22126020347651 0.77873979652349 0.27873979652349 114.818 > 14 15 In 0.22162461859272 0.95990515638213 0.56099193711370 114.818 > 15 16 In 0.22162461859272 0.54009484361787 0.06099193711370 114.818 > 16 17 In 0.27837538140728 0.04009484361787 0.06099193711370 114.818 > 17 18 In 0.27837538140728 0.45990515638213 0.56099193711370 114.818 > 18 19 In 0.27873979652349 0.22126020347651 0.77873979652349 114.818 > 19 20 In 0.27873979652349 0.27873979652349 0.27873979652349 114.818 > 20 21 In 0.43900806288630 0.72162461859272 0.54009484361787 114.818 > 21 22 In 0.43900806288630 0.77837538140728 0.04009484361787 114.818 > 22 23 In 0.45990515638213 0.56099193711370 0.27837538140728 114.818 > 23 24 In 0.45990515638213 0.93900806288630 0.77837538140728 114.818 > 24 25 In 0.54009484361787 0.06099193711370 0.22162461859272 114.818 > 25 26 In 0.54009484361787 0.43900806288630 0.72162461859272 114.818 > 26 27 In 0.56099193711370 0.22162461859272 0.95990515638213 114.818 > 27 28 In 0.56099193711370 0.27837538140728 0.45990515638213 114.818 > 28 29 In 0.72126020347651 0.72126020347651 0.72126020347651 114.818 > 29 30 In 0.72126020347651 0.77873979652349 0.22126020347651 114.818 > 30 31 In 0.72162461859272 0.95990515638213 0.93900806288630 114.818 > 31 32 In 0.72162461859272 0.54009484361787 0.43900806288630 114.818 > 32 33 In 0.77837538140728 0.45990515638213 0.93900806288630 114.818 > 33 34 In 0.77837538140728 0.04009484361787 0.43900806288630 114.818 > 34 35 In 0.77873979652349 0.22126020347651 0.72126020347651 114.818 > 35 36 In 0.77873979652349 0.27873979652349 0.22126020347651 114.818 > 36 37 In 0.93900806288630 0.72162461859272 0.95990515638213 114.818 > 37 38 In 0.93900806288630 0.77837538140728 0.45990515638213 114.818 > 38 39 In 0.95990515638213 0.93900806288630 0.72162461859272 114.818 > 39 40 In 0.95990515638213 0.56099193711370 0.22162461859272 114.818 > 40 41 Se 0.42649179643579 0.57350820356421 0.07350820356421 78.960 > 41 42 Se 0.57350820356421 0.07350820356421 0.42649179643579 78.960 > 42 43 Se 0.92649179643579 0.92649179643579 0.92649179643579 78.960 > 43 44 Se 0.92649179643579 0.57350820356421 0.42649179643579 78.960 > 44 45 Se 0.07158844348159 0.26246712981844 0.32961739505815 78.960 > 45 46 Se 0.07158844348159 0.23753287018156 0.82961739505815 78.960 > 46 47 Se 0.07350820356421 0.42649179643579 0.57350820356421 78.960 > 47 48 Se 0.07350820356421 0.07350820356421 0.07350820356421 78.960 > 48 49 Se 0.17038260494185 0.92841155651841 0.76246712981844 78.960 > 49 50 Se 0.17038260494185 0.57158844348159 0.26246712981844 78.960 > 50 51 Se 0.23753287018156 0.67038260494185 0.57158844348159 78.960 > 51 52 Se 0.23753287018156 0.82961739505815 0.07158844348159 78.960 > 52 53 Se 0.26246712981844 0.17038260494185 0.57158844348159 78.960 > 53 54 Se 0.26246712981844 0.32961739505815 0.07158844348159 78.960 > 54 55 Se 0.32961739505815 0.07158844348159 0.26246712981844 78.960 > 55 56 Se 0.32961739505815 0.42841155651841 0.76246712981844 78.960 > 56 57 Se 0.42649179643579 0.92649179643579 0.57350820356421 78.960 > 57 58 Se 0.42841155651841 0.76246712981844 0.32961739505815 78.960 > 58 59 Se 0.42841155651841 0.73753287018156 0.82961739505815 78.960 > 59 60 Se 0.57158844348159 0.26246712981844 0.17038260494185 78.960 > 60 61 Se 0.57158844348159 0.23753287018156 0.67038260494185 78.960 > 61 62 Se 0.57350820356421 0.42649179643579 0.92649179643579 78.960 > 62 63 Se 0.67038260494185 0.57158844348159 0.23753287018156 78.960 > 63 64 Se 0.67038260494185 0.92841155651841 0.73753287018156 78.960 > 64 65 Se 0.73753287018156 0.67038260494185 0.92841155651841 78.960 > 65 66 Se 0.73753287018156 0.82961739505815 0.42841155651841 78.960 > 66 67 Se 0.76246712981844 0.17038260494185 0.92841155651841 78.960 > 67 68 Se 0.76246712981844 0.32961739505815 0.42841155651841 78.960 > 68 69 Se 0.82961739505815 0.42841155651841 0.73753287018156 78.960 > 69 70 Se 0.82961739505815 0.07158844348159 0.23753287018156 78.960 > 70 71 Se 0.92841155651841 0.73753287018156 0.67038260494185 78.960 > 71 72 Se 0.92841155651841 0.76246712981844 0.17038260494185 78.960 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.9192105 0.0000000 0.0000000 0.0000000 13.9192105 0.0000000 0.0000000 0.0000000 13.9192105 -------------------------- Born effective charges -------------------------- 1 Ge -0.2675086 -0.0023107 0.0470400 0.0470400 -0.2675086 0.0023107 -0.0023107 -0.0470400 -0.2675086 2 Ge -0.2675086 0.0023107 0.0470400 -0.0470400 -0.2675086 -0.0023107 -0.0023107 0.0470400 -0.2675086 3 Ge -0.2675086 0.0023107 -0.0470400 -0.0470400 -0.2675086 0.0023107 0.0023107 -0.0470400 -0.2675086 4 Ge -0.2675086 -0.0023107 -0.0470400 0.0470400 -0.2675086 -0.0023107 0.0023107 0.0470400 -0.2675086 5 Ge -0.2675086 -0.0023107 -0.0470400 0.0470400 -0.2675086 -0.0023107 0.0023107 0.0470400 -0.2675086 6 Ge -0.2675086 0.0023107 -0.0470400 -0.0470400 -0.2675086 0.0023107 0.0023107 -0.0470400 -0.2675086 7 Ge -0.2675086 -0.0023107 0.0470400 0.0470400 -0.2675086 0.0023107 -0.0023107 -0.0470400 -0.2675086 8 Ge -0.2675086 0.0023107 0.0470400 -0.0470400 -0.2675086 -0.0023107 -0.0023107 0.0470400 -0.2675086 9 In 2.7780974 0.2129280 -0.1031006 -0.3559700 2.4818424 -0.9034509 -0.1731595 0.1547330 2.3993639 10 In 2.7780974 -0.2129280 -0.1031006 0.3559700 2.4818424 0.9034509 -0.1731595 -0.1547330 2.3993639 11 In 2.4818424 -0.9034509 -0.3559700 0.1547330 2.3993639 -0.1731595 0.2129280 -0.1031006 2.7780974 12 In 2.4818424 0.9034509 -0.3559700 -0.1547330 2.3993639 0.1731595 0.2129280 0.1031006 2.7780974 13 In 2.7716978 -0.4298151 -0.5688484 0.5688484 2.7716978 0.4298151 0.4298151 -0.5688484 2.7716978 14 In 2.7716978 0.4298151 -0.5688484 -0.5688484 2.7716978 -0.4298151 0.4298151 0.5688484 2.7716978 15 In 2.3993639 -0.1731595 -0.1547330 -0.1031006 2.7780974 -0.2129280 0.9034509 0.3559700 2.4818424 16 In 2.3993639 0.1731595 -0.1547330 0.1031006 2.7780974 0.2129280 0.9034509 -0.3559700 2.4818424 17 In 2.3993639 -0.1731595 0.1547330 -0.1031006 2.7780974 0.2129280 -0.9034509 -0.3559700 2.4818424 18 In 2.3993639 0.1731595 0.1547330 0.1031006 2.7780974 -0.2129280 -0.9034509 0.3559700 2.4818424 19 In 2.7716978 0.4298151 0.5688484 -0.5688484 2.7716978 0.4298151 -0.4298151 -0.5688484 2.7716978 20 In 2.7716978 -0.4298151 0.5688484 0.5688484 2.7716978 -0.4298151 -0.4298151 0.5688484 2.7716978 21 In 2.4818424 -0.9034509 0.3559700 0.1547330 2.3993639 0.1731595 -0.2129280 0.1031006 2.7780974 22 In 2.4818424 0.9034509 0.3559700 -0.1547330 2.3993639 -0.1731595 -0.2129280 -0.1031006 2.7780974 23 In 2.7780974 -0.2129280 0.1031006 0.3559700 2.4818424 -0.9034509 0.1731595 0.1547330 2.3993639 24 In 2.7780974 0.2129280 0.1031006 -0.3559700 2.4818424 0.9034509 0.1731595 -0.1547330 2.3993639 25 In 2.7780974 0.2129280 0.1031006 -0.3559700 2.4818424 0.9034509 0.1731595 -0.1547330 2.3993639 26 In 2.7780974 -0.2129280 0.1031006 0.3559700 2.4818424 -0.9034509 0.1731595 0.1547330 2.3993639 27 In 2.4818424 0.9034509 0.3559700 -0.1547330 2.3993639 -0.1731595 -0.2129280 -0.1031006 2.7780974 28 In 2.4818424 -0.9034509 0.3559700 0.1547330 2.3993639 0.1731595 -0.2129280 0.1031006 2.7780974 29 In 2.7716978 -0.4298151 0.5688484 0.5688484 2.7716978 -0.4298151 -0.4298151 0.5688484 2.7716978 30 In 2.7716978 0.4298151 0.5688484 -0.5688484 2.7716978 0.4298151 -0.4298151 -0.5688484 2.7716978 31 In 2.3993639 -0.1731595 0.1547330 -0.1031006 2.7780974 0.2129280 -0.9034509 -0.3559700 2.4818424 32 In 2.3993639 0.1731595 0.1547330 0.1031006 2.7780974 -0.2129280 -0.9034509 0.3559700 2.4818424 33 In 2.3993639 0.1731595 -0.1547330 0.1031006 2.7780974 0.2129280 0.9034509 -0.3559700 2.4818424 34 In 2.3993639 -0.1731595 -0.1547330 -0.1031006 2.7780974 -0.2129280 0.9034509 0.3559700 2.4818424 35 In 2.7716978 0.4298151 -0.5688484 -0.5688484 2.7716978 -0.4298151 0.4298151 0.5688484 2.7716978 36 In 2.7716978 -0.4298151 -0.5688484 0.5688484 2.7716978 0.4298151 0.4298151 -0.5688484 2.7716978 37 In 2.4818424 -0.9034509 -0.3559700 0.1547330 2.3993639 -0.1731595 0.2129280 -0.1031006 2.7780974 38 In 2.4818424 0.9034509 -0.3559700 -0.1547330 2.3993639 0.1731595 0.2129280 0.1031006 2.7780974 39 In 2.7780974 0.2129280 -0.1031006 -0.3559700 2.4818424 -0.9034509 -0.1731595 0.1547330 2.3993639 40 In 2.7780974 -0.2129280 -0.1031006 0.3559700 2.4818424 0.9034509 -0.1731595 -0.1547330 2.3993639 41 Se -2.1673076 -0.7056834 -0.5958271 -0.5958271 -2.1673076 0.7056834 -0.7056834 0.5958271 -2.1673076 42 Se -2.1673076 0.7056834 -0.5958271 0.5958271 -2.1673076 -0.7056834 -0.7056834 -0.5958271 -2.1673076 43 Se -2.1673076 0.7056834 0.5958271 0.5958271 -2.1673076 0.7056834 0.7056834 0.5958271 -2.1673076 44 Se -2.1673076 -0.7056834 0.5958271 -0.5958271 -2.1673076 -0.7056834 0.7056834 -0.5958271 -2.1673076 45 Se -2.5827589 -0.5116512 0.3410795 -0.5494386 -2.4905538 0.2872167 0.4195718 -0.0264101 -2.9228726 46 Se -2.5827589 0.5116512 0.3410795 0.5494386 -2.4905538 -0.2872167 0.4195718 0.0264101 -2.9228726 47 Se -2.1673076 -0.7056834 0.5958271 -0.5958271 -2.1673076 -0.7056834 0.7056834 -0.5958271 -2.1673076 48 Se -2.1673076 0.7056834 0.5958271 0.5958271 -2.1673076 0.7056834 0.7056834 0.5958271 -2.1673076 49 Se -2.9228726 0.4195718 0.0264101 0.3410795 -2.5827589 0.5116512 -0.2872167 0.5494386 -2.4905538 50 Se -2.9228726 -0.4195718 0.0264101 -0.3410795 -2.5827589 -0.5116512 -0.2872167 -0.5494386 -2.4905538 51 Se -2.4905538 0.2872167 0.5494386 -0.0264101 -2.9228726 -0.4195718 0.5116512 -0.3410795 -2.5827589 52 Se -2.4905538 -0.2872167 0.5494386 0.0264101 -2.9228726 0.4195718 0.5116512 0.3410795 -2.5827589 53 Se -2.4905538 -0.2872167 -0.5494386 0.0264101 -2.9228726 -0.4195718 -0.5116512 -0.3410795 -2.5827589 54 Se -2.4905538 0.2872167 -0.5494386 -0.0264101 -2.9228726 0.4195718 -0.5116512 0.3410795 -2.5827589 55 Se -2.9228726 0.4195718 -0.0264101 0.3410795 -2.5827589 -0.5116512 0.2872167 -0.5494386 -2.4905538 56 Se -2.9228726 -0.4195718 -0.0264101 -0.3410795 -2.5827589 0.5116512 0.2872167 0.5494386 -2.4905538 57 Se -2.1673076 0.7056834 -0.5958271 0.5958271 -2.1673076 -0.7056834 -0.7056834 -0.5958271 -2.1673076 58 Se -2.5827589 0.5116512 -0.3410795 0.5494386 -2.4905538 0.2872167 -0.4195718 -0.0264101 -2.9228726 59 Se -2.5827589 -0.5116512 -0.3410795 -0.5494386 -2.4905538 -0.2872167 -0.4195718 0.0264101 -2.9228726 60 Se -2.5827589 -0.5116512 -0.3410795 -0.5494386 -2.4905538 -0.2872167 -0.4195718 0.0264101 -2.9228726 61 Se -2.5827589 0.5116512 -0.3410795 0.5494386 -2.4905538 0.2872167 -0.4195718 -0.0264101 -2.9228726 62 Se -2.1673076 -0.7056834 -0.5958271 -0.5958271 -2.1673076 0.7056834 -0.7056834 0.5958271 -2.1673076 63 Se -2.9228726 -0.4195718 -0.0264101 -0.3410795 -2.5827589 0.5116512 0.2872167 0.5494386 -2.4905538 64 Se -2.9228726 0.4195718 -0.0264101 0.3410795 -2.5827589 -0.5116512 0.2872167 -0.5494386 -2.4905538 65 Se -2.4905538 0.2872167 -0.5494386 -0.0264101 -2.9228726 0.4195718 -0.5116512 0.3410795 -2.5827589 66 Se -2.4905538 -0.2872167 -0.5494386 0.0264101 -2.9228726 -0.4195718 -0.5116512 -0.3410795 -2.5827589 67 Se -2.4905538 -0.2872167 0.5494386 0.0264101 -2.9228726 0.4195718 0.5116512 0.3410795 -2.5827589 68 Se -2.4905538 0.2872167 0.5494386 -0.0264101 -2.9228726 -0.4195718 0.5116512 -0.3410795 -2.5827589 69 Se -2.9228726 -0.4195718 0.0264101 -0.3410795 -2.5827589 -0.5116512 -0.2872167 -0.5494386 -2.4905538 70 Se -2.9228726 0.4195718 0.0264101 0.3410795 -2.5827589 0.5116512 -0.2872167 0.5494386 -2.4905538 71 Se -2.5827589 -0.5116512 0.3410795 -0.5494386 -2.4905538 0.2872167 0.4195718 -0.0264101 -2.9228726 72 Se -2.5827589 0.5116512 0.3410795 0.5494386 -2.4905538 -0.2872167 0.4195718 0.0264101 -2.9228726 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 09:52:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:52:23]------------------------- 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: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.526745999999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.526745999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.526745999999997 Atomic positions (fractional): 1 Ge 0.09982377534092 0.90017622465908 0.40017622465908 72.640 2 Ge 0.09982377534092 0.59982377534092 0.90017622465908 72.640 3 Ge 0.40017622465908 0.40017622465908 0.40017622465908 72.640 4 Ge 0.40017622465908 0.09982377534092 0.90017622465908 72.640 5 Ge 0.59982377534092 0.90017622465908 0.09982377534092 72.640 6 Ge 0.59982377534092 0.59982377534092 0.59982377534092 72.640 7 Ge 0.90017622465908 0.09982377534092 0.59982377534092 72.640 8 Ge 0.90017622465908 0.40017622465908 0.09982377534092 72.640 9 In 0.04009484361787 0.06099193711370 0.27837538140728 114.818 10 In 0.04009484361787 0.43900806288630 0.77837538140728 114.818 11 In 0.06099193711370 0.27837538140728 0.04009484361787 114.818 12 In 0.06099193711370 0.22162461859272 0.54009484361787 114.818 13 In 0.22126020347651 0.72126020347651 0.77873979652349 114.818 14 In 0.22126020347651 0.77873979652349 0.27873979652349 114.818 15 In 0.22162461859272 0.95990515638213 0.56099193711370 114.818 16 In 0.22162461859272 0.54009484361787 0.06099193711370 114.818 17 In 0.27837538140728 0.04009484361787 0.06099193711370 114.818 18 In 0.27837538140728 0.45990515638213 0.56099193711370 114.818 19 In 0.27873979652349 0.22126020347651 0.77873979652349 114.818 20 In 0.27873979652349 0.27873979652349 0.27873979652349 114.818 21 In 0.43900806288630 0.72162461859272 0.54009484361787 114.818 22 In 0.43900806288630 0.77837538140728 0.04009484361787 114.818 23 In 0.45990515638213 0.56099193711370 0.27837538140728 114.818 24 In 0.45990515638213 0.93900806288630 0.77837538140728 114.818 25 In 0.54009484361787 0.06099193711370 0.22162461859272 114.818 26 In 0.54009484361787 0.43900806288630 0.72162461859272 114.818 27 In 0.56099193711370 0.22162461859272 0.95990515638213 114.818 28 In 0.56099193711370 0.27837538140728 0.45990515638213 114.818 29 In 0.72126020347651 0.72126020347651 0.72126020347651 114.818 30 In 0.72126020347651 0.77873979652349 0.22126020347651 114.818 31 In 0.72162461859272 0.95990515638213 0.93900806288630 114.818 32 In 0.72162461859272 0.54009484361787 0.43900806288630 114.818 33 In 0.77837538140728 0.45990515638213 0.93900806288630 114.818 34 In 0.77837538140728 0.04009484361787 0.43900806288630 114.818 35 In 0.77873979652349 0.22126020347651 0.72126020347651 114.818 36 In 0.77873979652349 0.27873979652349 0.22126020347651 114.818 37 In 0.93900806288630 0.72162461859272 0.95990515638213 114.818 38 In 0.93900806288630 0.77837538140728 0.45990515638213 114.818 39 In 0.95990515638213 0.93900806288630 0.72162461859272 114.818 40 In 0.95990515638213 0.56099193711370 0.22162461859272 114.818 41 Se 0.42649179643579 0.57350820356421 0.07350820356421 78.960 42 Se 0.57350820356421 0.07350820356421 0.42649179643579 78.960 43 Se 0.92649179643579 0.92649179643579 0.92649179643579 78.960 44 Se 0.92649179643579 0.57350820356421 0.42649179643579 78.960 45 Se 0.07158844348159 0.26246712981844 0.32961739505815 78.960 46 Se 0.07158844348159 0.23753287018156 0.82961739505815 78.960 47 Se 0.07350820356421 0.42649179643579 0.57350820356421 78.960 48 Se 0.07350820356421 0.07350820356421 0.07350820356421 78.960 49 Se 0.17038260494185 0.92841155651841 0.76246712981844 78.960 50 Se 0.17038260494185 0.57158844348159 0.26246712981844 78.960 51 Se 0.23753287018156 0.67038260494185 0.57158844348159 78.960 52 Se 0.23753287018156 0.82961739505815 0.07158844348159 78.960 53 Se 0.26246712981844 0.17038260494185 0.57158844348159 78.960 54 Se 0.26246712981844 0.32961739505815 0.07158844348159 78.960 55 Se 0.32961739505815 0.07158844348159 0.26246712981844 78.960 56 Se 0.32961739505815 0.42841155651841 0.76246712981844 78.960 57 Se 0.42649179643579 0.92649179643579 0.57350820356421 78.960 58 Se 0.42841155651841 0.76246712981844 0.32961739505815 78.960 59 Se 0.42841155651841 0.73753287018156 0.82961739505815 78.960 60 Se 0.57158844348159 0.26246712981844 0.17038260494185 78.960 61 Se 0.57158844348159 0.23753287018156 0.67038260494185 78.960 62 Se 0.57350820356421 0.42649179643579 0.92649179643579 78.960 63 Se 0.67038260494185 0.57158844348159 0.23753287018156 78.960 64 Se 0.67038260494185 0.92841155651841 0.73753287018156 78.960 65 Se 0.73753287018156 0.67038260494185 0.92841155651841 78.960 66 Se 0.73753287018156 0.82961739505815 0.42841155651841 78.960 67 Se 0.76246712981844 0.17038260494185 0.92841155651841 78.960 68 Se 0.76246712981844 0.32961739505815 0.42841155651841 78.960 69 Se 0.82961739505815 0.42841155651841 0.73753287018156 78.960 70 Se 0.82961739505815 0.07158844348159 0.23753287018156 78.960 71 Se 0.92841155651841 0.73753287018156 0.67038260494185 78.960 72 Se 0.92841155651841 0.76246712981844 0.17038260494185 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.526745999999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.526745999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.526745999999997 Atomic positions (fractional): 1 Ge 0.09982377534092 0.90017622465908 0.40017622465908 72.640 > 1 2 Ge 0.09982377534092 0.59982377534092 0.90017622465908 72.640 > 2 3 Ge 0.40017622465908 0.40017622465908 0.40017622465908 72.640 > 3 4 Ge 0.40017622465908 0.09982377534092 0.90017622465908 72.640 > 4 5 Ge 0.59982377534092 0.90017622465908 0.09982377534092 72.640 > 5 6 Ge 0.59982377534092 0.59982377534092 0.59982377534092 72.640 > 6 7 Ge 0.90017622465908 0.09982377534092 0.59982377534092 72.640 > 7 8 Ge 0.90017622465908 0.40017622465908 0.09982377534092 72.640 > 8 9 In 0.04009484361787 0.06099193711370 0.27837538140728 114.818 > 9 10 In 0.04009484361787 0.43900806288630 0.77837538140728 114.818 > 10 11 In 0.06099193711370 0.27837538140728 0.04009484361787 114.818 > 11 12 In 0.06099193711370 0.22162461859272 0.54009484361787 114.818 > 12 13 In 0.22126020347651 0.72126020347651 0.77873979652349 114.818 > 13 14 In 0.22126020347651 0.77873979652349 0.27873979652349 114.818 > 14 15 In 0.22162461859272 0.95990515638213 0.56099193711370 114.818 > 15 16 In 0.22162461859272 0.54009484361787 0.06099193711370 114.818 > 16 17 In 0.27837538140728 0.04009484361787 0.06099193711370 114.818 > 17 18 In 0.27837538140728 0.45990515638213 0.56099193711370 114.818 > 18 19 In 0.27873979652349 0.22126020347651 0.77873979652349 114.818 > 19 20 In 0.27873979652349 0.27873979652349 0.27873979652349 114.818 > 20 21 In 0.43900806288630 0.72162461859272 0.54009484361787 114.818 > 21 22 In 0.43900806288630 0.77837538140728 0.04009484361787 114.818 > 22 23 In 0.45990515638213 0.56099193711370 0.27837538140728 114.818 > 23 24 In 0.45990515638213 0.93900806288630 0.77837538140728 114.818 > 24 25 In 0.54009484361787 0.06099193711370 0.22162461859272 114.818 > 25 26 In 0.54009484361787 0.43900806288630 0.72162461859272 114.818 > 26 27 In 0.56099193711370 0.22162461859272 0.95990515638213 114.818 > 27 28 In 0.56099193711370 0.27837538140728 0.45990515638213 114.818 > 28 29 In 0.72126020347651 0.72126020347651 0.72126020347651 114.818 > 29 30 In 0.72126020347651 0.77873979652349 0.22126020347651 114.818 > 30 31 In 0.72162461859272 0.95990515638213 0.93900806288630 114.818 > 31 32 In 0.72162461859272 0.54009484361787 0.43900806288630 114.818 > 32 33 In 0.77837538140728 0.45990515638213 0.93900806288630 114.818 > 33 34 In 0.77837538140728 0.04009484361787 0.43900806288630 114.818 > 34 35 In 0.77873979652349 0.22126020347651 0.72126020347651 114.818 > 35 36 In 0.77873979652349 0.27873979652349 0.22126020347651 114.818 > 36 37 In 0.93900806288630 0.72162461859272 0.95990515638213 114.818 > 37 38 In 0.93900806288630 0.77837538140728 0.45990515638213 114.818 > 38 39 In 0.95990515638213 0.93900806288630 0.72162461859272 114.818 > 39 40 In 0.95990515638213 0.56099193711370 0.22162461859272 114.818 > 40 41 Se 0.42649179643579 0.57350820356421 0.07350820356421 78.960 > 41 42 Se 0.57350820356421 0.07350820356421 0.42649179643579 78.960 > 42 43 Se 0.92649179643579 0.92649179643579 0.92649179643579 78.960 > 43 44 Se 0.92649179643579 0.57350820356421 0.42649179643579 78.960 > 44 45 Se 0.07158844348159 0.26246712981844 0.32961739505815 78.960 > 45 46 Se 0.07158844348159 0.23753287018156 0.82961739505815 78.960 > 46 47 Se 0.07350820356421 0.42649179643579 0.57350820356421 78.960 > 47 48 Se 0.07350820356421 0.07350820356421 0.07350820356421 78.960 > 48 49 Se 0.17038260494185 0.92841155651841 0.76246712981844 78.960 > 49 50 Se 0.17038260494185 0.57158844348159 0.26246712981844 78.960 > 50 51 Se 0.23753287018156 0.67038260494185 0.57158844348159 78.960 > 51 52 Se 0.23753287018156 0.82961739505815 0.07158844348159 78.960 > 52 53 Se 0.26246712981844 0.17038260494185 0.57158844348159 78.960 > 53 54 Se 0.26246712981844 0.32961739505815 0.07158844348159 78.960 > 54 55 Se 0.32961739505815 0.07158844348159 0.26246712981844 78.960 > 55 56 Se 0.32961739505815 0.42841155651841 0.76246712981844 78.960 > 56 57 Se 0.42649179643579 0.92649179643579 0.57350820356421 78.960 > 57 58 Se 0.42841155651841 0.76246712981844 0.32961739505815 78.960 > 58 59 Se 0.42841155651841 0.73753287018156 0.82961739505815 78.960 > 59 60 Se 0.57158844348159 0.26246712981844 0.17038260494185 78.960 > 60 61 Se 0.57158844348159 0.23753287018156 0.67038260494185 78.960 > 61 62 Se 0.57350820356421 0.42649179643579 0.92649179643579 78.960 > 62 63 Se 0.67038260494185 0.57158844348159 0.23753287018156 78.960 > 63 64 Se 0.67038260494185 0.92841155651841 0.73753287018156 78.960 > 64 65 Se 0.73753287018156 0.67038260494185 0.92841155651841 78.960 > 65 66 Se 0.73753287018156 0.82961739505815 0.42841155651841 78.960 > 66 67 Se 0.76246712981844 0.17038260494185 0.92841155651841 78.960 > 67 68 Se 0.76246712981844 0.32961739505815 0.42841155651841 78.960 > 68 69 Se 0.82961739505815 0.42841155651841 0.73753287018156 78.960 > 69 70 Se 0.82961739505815 0.07158844348159 0.23753287018156 78.960 > 70 71 Se 0.92841155651841 0.73753287018156 0.67038260494185 78.960 > 71 72 Se 0.92841155651841 0.76246712981844 0.17038260494185 78.960 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.9192105 0.0000000 0.0000000 0.0000000 13.9192105 0.0000000 0.0000000 0.0000000 13.9192105 -------------------------- Born effective charges -------------------------- 1 Ge -0.2675086 -0.0023107 0.0470400 0.0470400 -0.2675086 0.0023107 -0.0023107 -0.0470400 -0.2675086 2 Ge -0.2675086 0.0023107 0.0470400 -0.0470400 -0.2675086 -0.0023107 -0.0023107 0.0470400 -0.2675086 3 Ge -0.2675086 0.0023107 -0.0470400 -0.0470400 -0.2675086 0.0023107 0.0023107 -0.0470400 -0.2675086 4 Ge -0.2675086 -0.0023107 -0.0470400 0.0470400 -0.2675086 -0.0023107 0.0023107 0.0470400 -0.2675086 5 Ge -0.2675086 -0.0023107 -0.0470400 0.0470400 -0.2675086 -0.0023107 0.0023107 0.0470400 -0.2675086 6 Ge -0.2675086 0.0023107 -0.0470400 -0.0470400 -0.2675086 0.0023107 0.0023107 -0.0470400 -0.2675086 7 Ge -0.2675086 -0.0023107 0.0470400 0.0470400 -0.2675086 0.0023107 -0.0023107 -0.0470400 -0.2675086 8 Ge -0.2675086 0.0023107 0.0470400 -0.0470400 -0.2675086 -0.0023107 -0.0023107 0.0470400 -0.2675086 9 In 2.7780974 0.2129280 -0.1031006 -0.3559700 2.4818424 -0.9034509 -0.1731595 0.1547330 2.3993639 10 In 2.7780974 -0.2129280 -0.1031006 0.3559700 2.4818424 0.9034509 -0.1731595 -0.1547330 2.3993639 11 In 2.4818424 -0.9034509 -0.3559700 0.1547330 2.3993639 -0.1731595 0.2129280 -0.1031006 2.7780974 12 In 2.4818424 0.9034509 -0.3559700 -0.1547330 2.3993639 0.1731595 0.2129280 0.1031006 2.7780974 13 In 2.7716978 -0.4298151 -0.5688484 0.5688484 2.7716978 0.4298151 0.4298151 -0.5688484 2.7716978 14 In 2.7716978 0.4298151 -0.5688484 -0.5688484 2.7716978 -0.4298151 0.4298151 0.5688484 2.7716978 15 In 2.3993639 -0.1731595 -0.1547330 -0.1031006 2.7780974 -0.2129280 0.9034509 0.3559700 2.4818424 16 In 2.3993639 0.1731595 -0.1547330 0.1031006 2.7780974 0.2129280 0.9034509 -0.3559700 2.4818424 17 In 2.3993639 -0.1731595 0.1547330 -0.1031006 2.7780974 0.2129280 -0.9034509 -0.3559700 2.4818424 18 In 2.3993639 0.1731595 0.1547330 0.1031006 2.7780974 -0.2129280 -0.9034509 0.3559700 2.4818424 19 In 2.7716978 0.4298151 0.5688484 -0.5688484 2.7716978 0.4298151 -0.4298151 -0.5688484 2.7716978 20 In 2.7716978 -0.4298151 0.5688484 0.5688484 2.7716978 -0.4298151 -0.4298151 0.5688484 2.7716978 21 In 2.4818424 -0.9034509 0.3559700 0.1547330 2.3993639 0.1731595 -0.2129280 0.1031006 2.7780974 22 In 2.4818424 0.9034509 0.3559700 -0.1547330 2.3993639 -0.1731595 -0.2129280 -0.1031006 2.7780974 23 In 2.7780974 -0.2129280 0.1031006 0.3559700 2.4818424 -0.9034509 0.1731595 0.1547330 2.3993639 24 In 2.7780974 0.2129280 0.1031006 -0.3559700 2.4818424 0.9034509 0.1731595 -0.1547330 2.3993639 25 In 2.7780974 0.2129280 0.1031006 -0.3559700 2.4818424 0.9034509 0.1731595 -0.1547330 2.3993639 26 In 2.7780974 -0.2129280 0.1031006 0.3559700 2.4818424 -0.9034509 0.1731595 0.1547330 2.3993639 27 In 2.4818424 0.9034509 0.3559700 -0.1547330 2.3993639 -0.1731595 -0.2129280 -0.1031006 2.7780974 28 In 2.4818424 -0.9034509 0.3559700 0.1547330 2.3993639 0.1731595 -0.2129280 0.1031006 2.7780974 29 In 2.7716978 -0.4298151 0.5688484 0.5688484 2.7716978 -0.4298151 -0.4298151 0.5688484 2.7716978 30 In 2.7716978 0.4298151 0.5688484 -0.5688484 2.7716978 0.4298151 -0.4298151 -0.5688484 2.7716978 31 In 2.3993639 -0.1731595 0.1547330 -0.1031006 2.7780974 0.2129280 -0.9034509 -0.3559700 2.4818424 32 In 2.3993639 0.1731595 0.1547330 0.1031006 2.7780974 -0.2129280 -0.9034509 0.3559700 2.4818424 33 In 2.3993639 0.1731595 -0.1547330 0.1031006 2.7780974 0.2129280 0.9034509 -0.3559700 2.4818424 34 In 2.3993639 -0.1731595 -0.1547330 -0.1031006 2.7780974 -0.2129280 0.9034509 0.3559700 2.4818424 35 In 2.7716978 0.4298151 -0.5688484 -0.5688484 2.7716978 -0.4298151 0.4298151 0.5688484 2.7716978 36 In 2.7716978 -0.4298151 -0.5688484 0.5688484 2.7716978 0.4298151 0.4298151 -0.5688484 2.7716978 37 In 2.4818424 -0.9034509 -0.3559700 0.1547330 2.3993639 -0.1731595 0.2129280 -0.1031006 2.7780974 38 In 2.4818424 0.9034509 -0.3559700 -0.1547330 2.3993639 0.1731595 0.2129280 0.1031006 2.7780974 39 In 2.7780974 0.2129280 -0.1031006 -0.3559700 2.4818424 -0.9034509 -0.1731595 0.1547330 2.3993639 40 In 2.7780974 -0.2129280 -0.1031006 0.3559700 2.4818424 0.9034509 -0.1731595 -0.1547330 2.3993639 41 Se -2.1673076 -0.7056834 -0.5958271 -0.5958271 -2.1673076 0.7056834 -0.7056834 0.5958271 -2.1673076 42 Se -2.1673076 0.7056834 -0.5958271 0.5958271 -2.1673076 -0.7056834 -0.7056834 -0.5958271 -2.1673076 43 Se -2.1673076 0.7056834 0.5958271 0.5958271 -2.1673076 0.7056834 0.7056834 0.5958271 -2.1673076 44 Se -2.1673076 -0.7056834 0.5958271 -0.5958271 -2.1673076 -0.7056834 0.7056834 -0.5958271 -2.1673076 45 Se -2.5827589 -0.5116512 0.3410795 -0.5494386 -2.4905538 0.2872167 0.4195718 -0.0264101 -2.9228726 46 Se -2.5827589 0.5116512 0.3410795 0.5494386 -2.4905538 -0.2872167 0.4195718 0.0264101 -2.9228726 47 Se -2.1673076 -0.7056834 0.5958271 -0.5958271 -2.1673076 -0.7056834 0.7056834 -0.5958271 -2.1673076 48 Se -2.1673076 0.7056834 0.5958271 0.5958271 -2.1673076 0.7056834 0.7056834 0.5958271 -2.1673076 49 Se -2.9228726 0.4195718 0.0264101 0.3410795 -2.5827589 0.5116512 -0.2872167 0.5494386 -2.4905538 50 Se -2.9228726 -0.4195718 0.0264101 -0.3410795 -2.5827589 -0.5116512 -0.2872167 -0.5494386 -2.4905538 51 Se -2.4905538 0.2872167 0.5494386 -0.0264101 -2.9228726 -0.4195718 0.5116512 -0.3410795 -2.5827589 52 Se -2.4905538 -0.2872167 0.5494386 0.0264101 -2.9228726 0.4195718 0.5116512 0.3410795 -2.5827589 53 Se -2.4905538 -0.2872167 -0.5494386 0.0264101 -2.9228726 -0.4195718 -0.5116512 -0.3410795 -2.5827589 54 Se -2.4905538 0.2872167 -0.5494386 -0.0264101 -2.9228726 0.4195718 -0.5116512 0.3410795 -2.5827589 55 Se -2.9228726 0.4195718 -0.0264101 0.3410795 -2.5827589 -0.5116512 0.2872167 -0.5494386 -2.4905538 56 Se -2.9228726 -0.4195718 -0.0264101 -0.3410795 -2.5827589 0.5116512 0.2872167 0.5494386 -2.4905538 57 Se -2.1673076 0.7056834 -0.5958271 0.5958271 -2.1673076 -0.7056834 -0.7056834 -0.5958271 -2.1673076 58 Se -2.5827589 0.5116512 -0.3410795 0.5494386 -2.4905538 0.2872167 -0.4195718 -0.0264101 -2.9228726 59 Se -2.5827589 -0.5116512 -0.3410795 -0.5494386 -2.4905538 -0.2872167 -0.4195718 0.0264101 -2.9228726 60 Se -2.5827589 -0.5116512 -0.3410795 -0.5494386 -2.4905538 -0.2872167 -0.4195718 0.0264101 -2.9228726 61 Se -2.5827589 0.5116512 -0.3410795 0.5494386 -2.4905538 0.2872167 -0.4195718 -0.0264101 -2.9228726 62 Se -2.1673076 -0.7056834 -0.5958271 -0.5958271 -2.1673076 0.7056834 -0.7056834 0.5958271 -2.1673076 63 Se -2.9228726 -0.4195718 -0.0264101 -0.3410795 -2.5827589 0.5116512 0.2872167 0.5494386 -2.4905538 64 Se -2.9228726 0.4195718 -0.0264101 0.3410795 -2.5827589 -0.5116512 0.2872167 -0.5494386 -2.4905538 65 Se -2.4905538 0.2872167 -0.5494386 -0.0264101 -2.9228726 0.4195718 -0.5116512 0.3410795 -2.5827589 66 Se -2.4905538 -0.2872167 -0.5494386 0.0264101 -2.9228726 -0.4195718 -0.5116512 -0.3410795 -2.5827589 67 Se -2.4905538 -0.2872167 0.5494386 0.0264101 -2.9228726 0.4195718 0.5116512 0.3410795 -2.5827589 68 Se -2.4905538 0.2872167 0.5494386 -0.0264101 -2.9228726 -0.4195718 0.5116512 -0.3410795 -2.5827589 69 Se -2.9228726 -0.4195718 0.0264101 -0.3410795 -2.5827589 -0.5116512 -0.2872167 -0.5494386 -2.4905538 70 Se -2.9228726 0.4195718 0.0264101 0.3410795 -2.5827589 0.5116512 -0.2872167 0.5494386 -2.4905538 71 Se -2.5827589 -0.5116512 0.3410795 -0.5494386 -2.4905538 0.2872167 0.4195718 -0.0264101 -2.9228726 72 Se -2.5827589 0.5116512 0.3410795 0.5494386 -2.4905538 -0.2872167 0.4195718 0.0264101 -2.9228726 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.33, Number of G-points: 305, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.036 ( 0.000 0.000 0.000) 0.000 1.036 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.215 ( 0.000 0.000 0.000) 0.000 1.215 ( 0.000 0.000 0.000) 0.000 1.215 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.733 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.150 ( 0.000 0.000 0.000) 0.000 4.150 ( 0.000 0.000 0.000) 0.000 4.150 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.452 ( 0.000 0.000 0.000) 0.000 4.452 ( 0.000 0.000 0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.104 ( 0.000 0.000 0.000) 0.000 5.104 ( 0.000 0.000 0.000) 0.000 5.128 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.268 ( 0.000 0.000 0.000) 0.000 5.322 ( 0.000 0.000 0.000) 0.000 5.322 ( 0.000 0.000 0.000) 0.000 5.322 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.567 ( 0.000 0.000 0.000) 0.000 5.567 ( 0.000 0.000 0.000) 0.000 5.567 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.643 ( 0.000 0.000 0.000) 0.000 5.643 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 5.903 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 6.046 ( 0.000 0.000 0.000) 0.000 6.046 ( 0.000 0.000 0.000) 0.000 6.048 ( 0.000 0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.352 ( 0.000 0.000 0.000) 0.000 6.352 ( 0.000 0.000 0.000) 0.000 6.352 ( 0.000 0.000 0.000) 0.000 6.386 ( 0.000 0.000 0.000) 0.000 6.478 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 6.861 ( 0.000 0.000 0.000) 0.000 6.861 ( 0.000 0.000 0.000) 0.000 6.861 ( 0.000 0.000 0.000) 0.000 6.866 ( 0.000 0.000 0.000) 0.000 6.866 ( 0.000 0.000 0.000) 0.000 6.866 ( 0.000 0.000 0.000) 0.000 6.881 ( 0.000 0.000 0.000) 0.000 6.881 ( 0.000 0.000 0.000) 0.000 6.903 ( 0.000 0.000 0.000) 0.000 6.903 ( 0.000 0.000 0.000) 0.000 6.903 ( 0.000 0.000 0.000) 0.000 6.911 ( 0.000 0.000 0.000) 0.000 6.911 ( 0.000 0.000 0.000) 0.000 6.930 ( 0.000 0.000 0.000) 0.000 6.930 ( 0.000 0.000 0.000) 0.000 6.930 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 16.715 0.000 0.000) 16.715 0.345 ( 16.907 0.000 0.000) 16.907 0.603 ( 27.499 0.000 0.000) 27.499 0.937 ( -11.801 0.000 0.000) 11.801 0.938 ( -10.700 0.000 0.000) 10.700 1.045 ( 0.651 0.000 0.000) 0.651 1.072 ( -0.643 0.000 0.000) 0.643 1.102 ( 1.504 0.000 0.000) 1.504 1.112 ( 5.356 0.000 0.000) 5.356 1.145 ( -3.157 0.000 0.000) 3.157 1.152 ( 0.790 0.000 0.000) 0.790 1.174 ( 1.960 0.000 0.000) 1.960 1.184 ( 2.367 0.000 0.000) 2.367 1.196 ( -0.986 0.000 0.000) 0.986 1.222 ( -4.664 0.000 0.000) 4.664 1.228 ( 0.860 0.000 0.000) 0.860 1.231 ( -1.844 0.000 0.000) 1.844 1.256 ( 3.220 0.000 0.000) 3.220 1.272 ( 1.902 0.000 0.000) 1.902 1.322 ( 0.621 0.000 0.000) 0.621 1.338 ( -2.357 0.000 0.000) 2.357 1.344 ( -4.447 0.000 0.000) 4.447 1.367 ( -0.951 0.000 0.000) 0.951 1.382 ( -0.463 0.000 0.000) 0.463 1.385 ( 2.963 0.000 0.000) 2.963 1.405 ( -4.062 0.000 0.000) 4.062 1.407 ( 1.931 0.000 0.000) 1.931 1.422 ( 0.265 0.000 0.000) 0.265 1.433 ( 0.015 0.000 0.000) 0.015 1.450 ( -0.657 0.000 0.000) 0.657 1.464 ( -0.648 0.000 0.000) 0.648 1.470 ( 0.163 0.000 0.000) 0.163 1.475 ( 0.044 0.000 0.000) 0.044 1.482 ( 1.552 0.000 0.000) 1.552 1.512 ( 3.205 0.000 0.000) 3.205 1.544 ( 5.071 0.000 0.000) 5.071 1.548 ( 3.966 0.000 0.000) 3.966 1.568 ( -4.032 0.000 0.000) 4.032 1.577 ( -2.598 0.000 0.000) 2.598 1.586 ( -2.213 0.000 0.000) 2.213 1.595 ( 6.739 0.000 0.000) 6.739 1.627 ( -0.693 0.000 0.000) 0.693 1.629 ( -1.243 0.000 0.000) 1.243 1.639 ( -1.172 0.000 0.000) 1.172 1.647 ( 0.199 0.000 0.000) 0.199 1.683 ( -1.363 0.000 0.000) 1.363 1.707 ( -2.833 0.000 0.000) 2.833 1.722 ( 3.914 0.000 0.000) 3.914 1.757 ( -1.876 0.000 0.000) 1.876 1.763 ( 0.453 0.000 0.000) 0.453 1.793 ( 1.318 0.000 0.000) 1.318 1.810 ( -2.876 0.000 0.000) 2.876 1.845 ( 0.108 0.000 0.000) 0.108 1.851 ( 2.273 0.000 0.000) 2.273 1.873 ( 2.107 0.000 0.000) 2.107 1.897 ( -2.586 0.000 0.000) 2.586 1.898 ( 3.311 0.000 0.000) 3.311 1.941 ( 1.306 0.000 0.000) 1.306 1.992 ( -6.550 0.000 0.000) 6.550 2.015 ( -5.477 0.000 0.000) 5.477 2.050 ( -2.650 0.000 0.000) 2.650 2.055 ( -2.957 0.000 0.000) 2.957 2.058 ( -3.199 0.000 0.000) 3.199 2.071 ( -3.271 0.000 0.000) 3.271 2.133 ( 0.126 0.000 0.000) 0.126 2.153 ( 1.839 0.000 0.000) 1.839 2.164 ( -1.138 0.000 0.000) 1.138 2.204 ( 2.055 0.000 0.000) 2.055 2.219 ( -0.448 0.000 0.000) 0.448 2.229 ( 1.479 0.000 0.000) 1.479 2.230 ( -2.404 0.000 0.000) 2.404 2.234 ( -1.239 0.000 0.000) 1.239 2.247 ( -4.162 0.000 0.000) 4.162 2.291 ( 1.566 0.000 0.000) 1.566 2.305 ( -0.603 0.000 0.000) 0.603 2.311 ( 0.211 0.000 0.000) 0.211 2.320 ( 0.102 0.000 0.000) 0.102 2.328 ( -1.388 0.000 0.000) 1.388 2.347 ( 3.320 0.000 0.000) 3.320 2.349 ( 2.248 0.000 0.000) 2.248 2.358 ( -1.700 0.000 0.000) 1.700 2.370 ( -0.403 0.000 0.000) 0.403 2.383 ( 1.000 0.000 0.000) 1.000 2.388 ( 0.378 0.000 0.000) 0.378 2.511 ( 7.105 0.000 0.000) 7.105 2.750 ( -3.277 0.000 0.000) 3.277 2.781 ( 0.660 0.000 0.000) 0.660 2.784 ( 0.771 0.000 0.000) 0.771 3.077 ( -3.041 0.000 0.000) 3.041 3.085 ( -2.955 0.000 0.000) 2.955 3.127 ( 0.918 0.000 0.000) 0.918 3.191 ( -3.278 0.000 0.000) 3.278 3.273 ( 2.229 0.000 0.000) 2.229 3.274 ( 2.020 0.000 0.000) 2.020 3.284 ( 2.359 0.000 0.000) 2.359 3.321 ( 0.874 0.000 0.000) 0.874 4.090 ( -0.164 0.000 0.000) 0.164 4.108 ( -0.584 0.000 0.000) 0.584 4.136 ( -1.221 0.000 0.000) 1.221 4.191 ( -1.945 0.000 0.000) 1.945 4.213 ( 4.981 0.000 0.000) 4.981 4.228 ( 4.114 0.000 0.000) 4.114 4.320 ( -1.968 0.000 0.000) 1.968 4.413 ( -2.393 0.000 0.000) 2.393 4.440 ( -0.791 0.000 0.000) 0.791 4.441 ( -0.722 0.000 0.000) 0.722 4.488 ( 3.650 0.000 0.000) 3.650 4.496 ( 4.280 0.000 0.000) 4.280 4.577 ( 3.554 0.000 0.000) 3.554 4.648 ( -1.563 0.000 0.000) 1.563 4.653 ( -0.462 0.000 0.000) 0.462 4.660 ( -0.202 0.000 0.000) 0.202 4.688 ( -1.361 0.000 0.000) 1.361 4.693 ( -3.128 0.000 0.000) 3.128 4.694 ( 0.387 0.000 0.000) 0.387 4.720 ( 2.690 0.000 0.000) 2.690 4.740 ( 0.665 0.000 0.000) 0.665 4.778 ( 0.524 0.000 0.000) 0.524 4.787 ( 0.791 0.000 0.000) 0.791 4.793 ( 1.606 0.000 0.000) 1.606 4.802 ( -4.850 0.000 0.000) 4.850 4.857 ( -1.782 0.000 0.000) 1.782 4.863 ( -1.378 0.000 0.000) 1.378 4.904 ( -1.919 0.000 0.000) 1.919 4.908 ( -1.252 0.000 0.000) 1.252 4.913 ( -0.911 0.000 0.000) 0.911 4.918 ( -0.728 0.000 0.000) 0.728 4.922 ( -0.130 0.000 0.000) 0.130 4.933 ( 0.375 0.000 0.000) 0.375 4.936 ( 0.605 0.000 0.000) 0.605 4.959 ( 1.064 0.000 0.000) 1.064 4.964 ( 0.927 0.000 0.000) 0.927 4.978 ( 0.514 0.000 0.000) 0.514 5.014 ( -0.295 0.000 0.000) 0.295 5.016 ( 0.217 0.000 0.000) 0.217 5.026 ( 1.400 0.000 0.000) 1.400 5.036 ( 2.074 0.000 0.000) 2.074 5.037 ( 1.861 0.000 0.000) 1.861 5.047 ( -2.337 0.000 0.000) 2.337 5.065 ( -0.969 0.000 0.000) 0.969 5.082 ( -1.898 0.000 0.000) 1.898 5.084 ( -0.221 0.000 0.000) 0.221 5.084 ( -1.004 0.000 0.000) 1.004 5.122 ( 0.133 0.000 0.000) 0.133 5.136 ( -2.752 0.000 0.000) 2.752 5.146 ( -1.010 0.000 0.000) 1.010 5.156 ( 0.307 0.000 0.000) 0.307 5.159 ( 0.495 0.000 0.000) 0.495 5.171 ( -0.144 0.000 0.000) 0.144 5.178 ( 0.647 0.000 0.000) 0.647 5.192 ( 2.354 0.000 0.000) 2.354 5.211 ( 2.615 0.000 0.000) 2.615 5.237 ( -1.026 0.000 0.000) 1.026 5.245 ( 0.891 0.000 0.000) 0.891 5.255 ( -1.068 0.000 0.000) 1.068 5.268 ( 0.252 0.000 0.000) 0.252 5.319 ( -0.318 0.000 0.000) 0.318 5.322 ( 0.019 0.000 0.000) 0.019 5.326 ( -0.020 0.000 0.000) 0.020 5.333 ( -0.583 0.000 0.000) 0.583 5.470 ( 1.313 0.000 0.000) 1.313 5.515 ( -0.463 0.000 0.000) 0.463 5.524 ( -0.117 0.000 0.000) 0.117 5.541 ( 1.202 0.000 0.000) 1.202 5.553 ( -0.955 0.000 0.000) 0.955 5.568 ( -0.035 0.000 0.000) 0.035 5.571 ( -0.074 0.000 0.000) 0.074 5.597 ( 3.288 0.000 0.000) 3.288 5.612 ( -2.051 0.000 0.000) 2.051 5.643 ( 6.506 0.000 0.000) 6.506 5.691 ( 0.219 0.000 0.000) 0.219 5.697 ( 4.691 0.000 0.000) 4.691 5.786 ( 4.141 0.000 0.000) 4.141 5.835 ( -3.225 0.000 0.000) 3.225 5.838 ( -3.166 0.000 0.000) 3.166 5.869 ( -1.945 0.000 0.000) 1.945 5.900 ( -3.020 0.000 0.000) 3.020 5.915 ( -2.471 0.000 0.000) 2.471 5.925 ( -1.097 0.000 0.000) 1.097 5.970 ( -1.639 0.000 0.000) 1.639 5.980 ( 1.981 0.000 0.000) 1.981 5.993 ( 0.807 0.000 0.000) 0.807 6.015 ( 2.741 0.000 0.000) 2.741 6.021 ( -1.423 0.000 0.000) 1.423 6.043 ( 0.282 0.000 0.000) 0.282 6.077 ( 2.162 0.000 0.000) 2.162 6.174 ( -2.218 0.000 0.000) 2.218 6.180 ( -2.002 0.000 0.000) 2.002 6.239 ( 1.915 0.000 0.000) 1.915 6.334 ( -1.769 0.000 0.000) 1.769 6.336 ( -1.287 0.000 0.000) 1.287 6.339 ( -1.098 0.000 0.000) 1.098 6.400 ( 1.373 0.000 0.000) 1.373 6.486 ( 0.741 0.000 0.000) 0.741 6.495 ( -2.970 0.000 0.000) 2.970 6.525 ( -1.159 0.000 0.000) 1.159 6.560 ( 1.464 0.000 0.000) 1.464 6.582 ( 0.504 0.000 0.000) 0.504 6.588 ( 0.699 0.000 0.000) 0.699 6.599 ( 1.005 0.000 0.000) 1.005 6.840 ( -0.453 0.000 0.000) 0.453 6.858 ( -0.197 0.000 0.000) 0.197 6.862 ( -0.346 0.000 0.000) 0.346 6.864 ( -0.968 0.000 0.000) 0.968 6.873 ( 0.483 0.000 0.000) 0.483 6.883 ( 0.248 0.000 0.000) 0.248 6.891 ( -0.683 0.000 0.000) 0.683 6.894 ( 0.430 0.000 0.000) 0.430 6.897 ( 0.697 0.000 0.000) 0.697 6.904 ( 0.133 0.000 0.000) 0.133 6.904 ( 0.682 0.000 0.000) 0.682 6.911 ( -0.023 0.000 0.000) 0.023 6.918 ( 0.315 0.000 0.000) 0.315 6.927 ( -0.260 0.000 0.000) 0.260 6.933 ( 0.494 0.000 0.000) 0.494 6.990 ( -1.162 0.000 0.000) 1.162 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -15.372 0.000 0.000) 15.372 0.660 ( 15.372 0.000 0.000) 15.372 0.666 ( -14.918 0.000 0.000) 14.918 0.666 ( 14.918 0.000 0.000) 14.918 1.045 ( -9.523 0.000 0.000) 9.523 1.045 ( 9.523 0.000 0.000) 9.523 1.072 ( -6.435 0.000 0.000) 6.435 1.072 ( 6.435 0.000 0.000) 6.435 1.127 ( -0.304 0.000 0.000) 0.304 1.127 ( 0.304 0.000 0.000) 0.304 1.146 ( -1.014 0.000 0.000) 1.014 1.146 ( 1.014 0.000 0.000) 1.014 1.210 ( -5.175 0.000 0.000) 5.175 1.210 ( 5.175 0.000 0.000) 5.175 1.217 ( -0.859 0.000 0.000) 0.859 1.217 ( 0.859 0.000 0.000) 0.859 1.247 ( -5.213 0.000 0.000) 5.213 1.247 ( 5.213 0.000 0.000) 5.213 1.271 ( -3.527 0.000 0.000) 3.527 1.271 ( 3.527 0.000 0.000) 3.527 1.318 ( -2.650 0.000 0.000) 2.650 1.318 ( 2.650 0.000 0.000) 2.650 1.390 ( -3.471 0.000 0.000) 3.471 1.390 ( 3.471 0.000 0.000) 3.471 1.418 ( -1.954 0.000 0.000) 1.954 1.418 ( 1.954 0.000 0.000) 1.954 1.421 ( -1.847 0.000 0.000) 1.847 1.421 ( 1.847 0.000 0.000) 1.847 1.445 ( -0.259 0.000 0.000) 0.259 1.445 ( 0.259 0.000 0.000) 0.259 1.458 ( -0.835 0.000 0.000) 0.835 1.458 ( 0.835 0.000 0.000) 0.835 1.473 ( -3.824 0.000 0.000) 3.824 1.473 ( 3.824 0.000 0.000) 3.824 1.528 ( -2.987 0.000 0.000) 2.987 1.528 ( 2.987 0.000 0.000) 2.987 1.545 ( -0.792 0.000 0.000) 0.792 1.545 ( 0.792 0.000 0.000) 0.792 1.608 ( -1.312 0.000 0.000) 1.312 1.608 ( 1.312 0.000 0.000) 1.312 1.629 ( -1.218 0.000 0.000) 1.218 1.629 ( 1.218 0.000 0.000) 1.218 1.637 ( -0.624 0.000 0.000) 0.624 1.637 ( 0.624 0.000 0.000) 0.624 1.668 ( -3.017 0.000 0.000) 3.017 1.668 ( 3.017 0.000 0.000) 3.017 1.675 ( -3.002 0.000 0.000) 3.002 1.675 ( 3.002 0.000 0.000) 3.002 1.778 ( -0.306 0.000 0.000) 0.306 1.778 ( 0.306 0.000 0.000) 0.306 1.821 ( -0.430 0.000 0.000) 0.430 1.821 ( 0.430 0.000 0.000) 0.430 1.856 ( -0.053 0.000 0.000) 0.053 1.856 ( 0.053 0.000 0.000) 0.053 1.878 ( -2.593 0.000 0.000) 2.593 1.878 ( 2.593 0.000 0.000) 2.593 1.910 ( -2.123 0.000 0.000) 2.123 1.910 ( 2.123 0.000 0.000) 2.123 1.933 ( -1.146 0.000 0.000) 1.146 1.933 ( 1.146 0.000 0.000) 1.146 2.016 ( -0.045 0.000 0.000) 0.045 2.016 ( 0.045 0.000 0.000) 0.045 2.026 ( -0.217 0.000 0.000) 0.217 2.026 ( 0.217 0.000 0.000) 0.217 2.147 ( -1.647 0.000 0.000) 1.647 2.147 ( 1.647 0.000 0.000) 1.647 2.190 ( -2.954 0.000 0.000) 2.954 2.190 ( 2.954 0.000 0.000) 2.954 2.211 ( -0.440 0.000 0.000) 0.440 2.211 ( 0.440 0.000 0.000) 0.440 2.227 ( -1.573 0.000 0.000) 1.573 2.227 ( 1.573 0.000 0.000) 1.573 2.272 ( -2.999 0.000 0.000) 2.999 2.272 ( 2.999 0.000 0.000) 2.999 2.298 ( -0.202 0.000 0.000) 0.202 2.298 ( 0.202 0.000 0.000) 0.202 2.317 ( -0.425 0.000 0.000) 0.425 2.317 ( 0.425 0.000 0.000) 0.425 2.356 ( -0.870 0.000 0.000) 0.870 2.356 ( 0.870 0.000 0.000) 0.870 2.385 ( -1.001 0.000 0.000) 1.001 2.385 ( 1.001 0.000 0.000) 1.001 2.395 ( -0.747 0.000 0.000) 0.747 2.395 ( 0.747 0.000 0.000) 0.747 2.647 ( -6.367 0.000 0.000) 6.367 2.647 ( 6.367 0.000 0.000) 6.367 2.792 ( -0.152 0.000 0.000) 0.152 2.792 ( 0.152 0.000 0.000) 0.152 3.045 ( -0.330 0.000 0.000) 0.330 3.045 ( 0.330 0.000 0.000) 0.330 3.149 ( -1.106 0.000 0.000) 1.106 3.149 ( 1.106 0.000 0.000) 1.106 3.305 ( -0.476 0.000 0.000) 0.476 3.305 ( 0.476 0.000 0.000) 0.476 3.311 ( -1.551 0.000 0.000) 1.551 3.311 ( 1.551 0.000 0.000) 1.551 4.112 ( -0.874 0.000 0.000) 0.874 4.112 ( 0.874 0.000 0.000) 0.874 4.128 ( -3.445 0.000 0.000) 3.445 4.128 ( 3.445 0.000 0.000) 3.445 4.289 ( -1.861 0.000 0.000) 1.861 4.289 ( 1.861 0.000 0.000) 1.861 4.327 ( -5.754 0.000 0.000) 5.754 4.327 ( 5.754 0.000 0.000) 5.754 4.430 ( -0.086 0.000 0.000) 0.086 4.430 ( 0.086 0.000 0.000) 0.086 4.581 ( -5.117 0.000 0.000) 5.117 4.581 ( 5.117 0.000 0.000) 5.117 4.603 ( -5.610 0.000 0.000) 5.610 4.603 ( 5.610 0.000 0.000) 5.610 4.643 ( -2.155 0.000 0.000) 2.155 4.643 ( 2.155 0.000 0.000) 2.155 4.658 ( -0.087 0.000 0.000) 0.087 4.658 ( 0.087 0.000 0.000) 0.087 4.713 ( -2.448 0.000 0.000) 2.448 4.713 ( 2.448 0.000 0.000) 2.448 4.748 ( -0.059 0.000 0.000) 0.059 4.748 ( 0.059 0.000 0.000) 0.059 4.812 ( -1.747 0.000 0.000) 1.747 4.812 ( 1.747 0.000 0.000) 1.747 4.820 ( -2.477 0.000 0.000) 2.477 4.820 ( 2.477 0.000 0.000) 2.477 4.849 ( -3.254 0.000 0.000) 3.254 4.849 ( 3.254 0.000 0.000) 3.254 4.904 ( -0.520 0.000 0.000) 0.520 4.904 ( 0.520 0.000 0.000) 0.520 4.916 ( -0.564 0.000 0.000) 0.564 4.916 ( 0.564 0.000 0.000) 0.564 4.942 ( -0.255 0.000 0.000) 0.255 4.942 ( 0.255 0.000 0.000) 0.255 4.976 ( -0.521 0.000 0.000) 0.521 4.976 ( 0.521 0.000 0.000) 0.521 4.991 ( -1.700 0.000 0.000) 1.700 4.991 ( 1.700 0.000 0.000) 1.700 5.021 ( -1.150 0.000 0.000) 1.150 5.021 ( 1.150 0.000 0.000) 1.150 5.046 ( -1.483 0.000 0.000) 1.483 5.046 ( 1.483 0.000 0.000) 1.483 5.055 ( -0.073 0.000 0.000) 0.073 5.055 ( 0.073 0.000 0.000) 0.073 5.081 ( -2.520 0.000 0.000) 2.520 5.081 ( 2.520 0.000 0.000) 2.520 5.091 ( -0.180 0.000 0.000) 0.180 5.091 ( 0.180 0.000 0.000) 0.180 5.116 ( -0.804 0.000 0.000) 0.804 5.116 ( 0.804 0.000 0.000) 0.804 5.167 ( -0.235 0.000 0.000) 0.235 5.167 ( 0.235 0.000 0.000) 0.235 5.168 ( -0.851 0.000 0.000) 0.851 5.168 ( 0.851 0.000 0.000) 0.851 5.231 ( -0.863 0.000 0.000) 0.863 5.231 ( 0.863 0.000 0.000) 0.863 5.237 ( -0.576 0.000 0.000) 0.576 5.237 ( 0.576 0.000 0.000) 0.576 5.269 ( -0.628 0.000 0.000) 0.628 5.269 ( 0.628 0.000 0.000) 0.628 5.318 ( -0.549 0.000 0.000) 0.549 5.318 ( 0.549 0.000 0.000) 0.549 5.324 ( -0.107 0.000 0.000) 0.107 5.324 ( 0.107 0.000 0.000) 0.107 5.499 ( -1.274 0.000 0.000) 1.274 5.499 ( 1.274 0.000 0.000) 1.274 5.532 ( -0.920 0.000 0.000) 0.920 5.532 ( 0.920 0.000 0.000) 0.920 5.560 ( -0.774 0.000 0.000) 0.774 5.560 ( 0.774 0.000 0.000) 0.774 5.578 ( -1.122 0.000 0.000) 1.122 5.578 ( 1.122 0.000 0.000) 1.122 5.673 ( -2.946 0.000 0.000) 2.946 5.673 ( 2.946 0.000 0.000) 2.946 5.776 ( -4.054 0.000 0.000) 4.054 5.776 ( 4.054 0.000 0.000) 4.054 5.799 ( -4.823 0.000 0.000) 4.823 5.799 ( 4.823 0.000 0.000) 4.823 5.806 ( -2.849 0.000 0.000) 2.849 5.806 ( 2.849 0.000 0.000) 2.849 5.863 ( -3.043 0.000 0.000) 3.043 5.863 ( 3.043 0.000 0.000) 3.043 5.929 ( -1.672 0.000 0.000) 1.672 5.929 ( 1.672 0.000 0.000) 1.672 6.002 ( -0.504 0.000 0.000) 0.504 6.002 ( 0.504 0.000 0.000) 0.504 6.016 ( -1.204 0.000 0.000) 1.204 6.016 ( 1.204 0.000 0.000) 1.204 6.114 ( -4.386 0.000 0.000) 4.386 6.114 ( 4.386 0.000 0.000) 4.386 6.124 ( -2.523 0.000 0.000) 2.523 6.124 ( 2.523 0.000 0.000) 2.523 6.288 ( -2.629 0.000 0.000) 2.629 6.288 ( 2.629 0.000 0.000) 2.629 6.322 ( -0.232 0.000 0.000) 0.232 6.322 ( 0.232 0.000 0.000) 0.232 6.439 ( -2.486 0.000 0.000) 2.486 6.439 ( 2.486 0.000 0.000) 2.486 6.504 ( -0.984 0.000 0.000) 0.984 6.504 ( 0.984 0.000 0.000) 0.984 6.583 ( -0.573 0.000 0.000) 0.573 6.583 ( 0.573 0.000 0.000) 0.573 6.603 ( -0.520 0.000 0.000) 0.520 6.603 ( 0.520 0.000 0.000) 0.520 6.845 ( -0.783 0.000 0.000) 0.783 6.845 ( 0.783 0.000 0.000) 0.783 6.856 ( -0.097 0.000 0.000) 0.097 6.856 ( 0.097 0.000 0.000) 0.097 6.881 ( -0.386 0.000 0.000) 0.386 6.881 ( 0.386 0.000 0.000) 0.386 6.890 ( -0.379 0.000 0.000) 0.379 6.890 ( 0.379 0.000 0.000) 0.379 6.908 ( -0.385 0.000 0.000) 0.385 6.908 ( -0.261 0.000 0.000) 0.261 6.908 ( 0.261 0.000 0.000) 0.261 6.908 ( 0.385 0.000 0.000) 0.385 6.922 ( -0.212 0.000 0.000) 0.212 6.922 ( 0.212 0.000 0.000) 0.212 6.960 ( -1.777 0.000 0.000) 1.777 6.960 ( 1.777 0.000 0.000) 1.777 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 11.157 10.811 0.000) 15.536 0.491 ( 10.879 11.767 0.000) 16.026 0.820 ( 17.748 16.982 0.000) 24.564 0.930 ( -2.775 -6.019 0.000) 6.628 0.955 ( -2.202 -3.909 0.000) 4.487 0.998 ( -5.557 -0.342 0.000) 5.567 1.006 ( -5.095 -1.044 0.000) 5.201 1.083 ( 2.764 -0.898 0.000) 2.906 1.116 ( -1.790 -3.496 0.000) 3.928 1.120 ( 3.593 -1.110 0.000) 3.761 1.135 ( -1.293 1.862 0.000) 2.267 1.165 ( -0.132 1.991 0.000) 1.995 1.195 ( -0.114 0.486 0.000) 0.500 1.195 ( -1.745 -0.640 0.000) 1.859 1.212 ( 1.323 1.699 0.000) 2.153 1.244 ( 0.190 1.639 0.000) 1.649 1.264 ( 0.456 0.819 0.000) 0.938 1.266 ( 1.573 -2.244 0.000) 2.740 1.290 ( 2.508 1.994 0.000) 3.204 1.302 ( -2.787 2.727 0.000) 3.899 1.322 ( 1.472 -5.181 0.000) 5.386 1.327 ( -1.710 -2.570 0.000) 3.087 1.345 ( -2.071 1.379 0.000) 2.488 1.357 ( -3.504 -1.768 0.000) 3.924 1.395 ( 1.315 -1.807 0.000) 2.235 1.397 ( -1.111 0.666 0.000) 1.295 1.420 ( -3.088 0.367 0.000) 3.110 1.435 ( -2.523 0.221 0.000) 2.533 1.444 ( 0.742 -0.242 0.000) 0.780 1.447 ( 2.005 -1.224 0.000) 2.349 1.448 ( 2.105 0.882 0.000) 2.282 1.454 ( 1.199 -0.163 0.000) 1.210 1.490 ( 2.501 0.995 0.000) 2.691 1.505 ( 0.857 1.966 0.000) 2.144 1.537 ( 0.369 -3.301 0.000) 3.322 1.538 ( -1.625 -0.345 0.000) 1.661 1.542 ( 0.048 0.184 0.000) 0.190 1.568 ( 1.336 1.582 0.000) 2.071 1.586 ( -0.221 -1.924 0.000) 1.937 1.589 ( 1.085 3.147 0.000) 3.328 1.616 ( -0.645 -0.787 0.000) 1.018 1.617 ( -1.733 1.342 0.000) 2.192 1.634 ( 3.418 2.864 0.000) 4.459 1.642 ( 3.386 1.586 0.000) 3.739 1.656 ( -0.941 -1.517 0.000) 1.785 1.685 ( 1.764 -0.975 0.000) 2.016 1.695 ( -2.105 3.775 0.000) 4.322 1.732 ( -0.591 1.292 0.000) 1.421 1.759 ( 0.846 -0.541 0.000) 1.004 1.763 ( -2.926 -3.235 0.000) 4.361 1.769 ( 1.035 -0.343 0.000) 1.091 1.810 ( -1.971 -3.868 0.000) 4.341 1.831 ( -1.321 0.503 0.000) 1.414 1.833 ( -2.256 1.327 0.000) 2.617 1.848 ( 0.700 -1.440 0.000) 1.601 1.898 ( -0.552 -2.776 0.000) 2.831 1.931 ( 0.961 3.721 0.000) 3.843 1.944 ( 2.985 2.221 0.000) 3.721 1.989 ( -4.985 0.039 0.000) 4.986 1.998 ( -0.719 -3.653 0.000) 3.723 2.012 ( -3.160 -3.734 0.000) 4.891 2.019 ( -2.079 -3.005 0.000) 3.654 2.036 ( -1.907 -3.120 0.000) 3.657 2.043 ( -2.601 -1.931 0.000) 3.239 2.101 ( 1.786 -2.936 0.000) 3.437 2.142 ( -3.089 -1.242 0.000) 3.329 2.150 ( -3.143 -2.691 0.000) 4.137 2.170 ( 0.144 -1.291 0.000) 1.299 2.207 ( 1.588 1.768 0.000) 2.377 2.210 ( 1.232 -0.109 0.000) 1.237 2.223 ( -1.951 -1.927 0.000) 2.742 2.258 ( -3.271 0.693 0.000) 3.343 2.261 ( -0.335 1.074 0.000) 1.125 2.278 ( -1.008 0.405 0.000) 1.086 2.304 ( -0.989 2.175 0.000) 2.390 2.314 ( 2.346 -0.784 0.000) 2.474 2.334 ( 2.686 -0.985 0.000) 2.861 2.338 ( -0.057 -1.607 0.000) 1.608 2.341 ( 0.705 1.571 0.000) 1.722 2.346 ( -0.823 0.645 0.000) 1.046 2.359 ( -1.880 1.520 0.000) 2.417 2.383 ( 1.502 0.567 0.000) 1.605 2.385 ( 1.752 0.188 0.000) 1.762 2.398 ( 1.162 0.413 0.000) 1.233 2.559 ( 4.420 4.240 0.000) 6.125 2.752 ( -2.714 0.902 0.000) 2.860 2.756 ( 0.860 -3.529 0.000) 3.633 2.800 ( 0.190 0.776 0.000) 0.799 3.042 ( -2.852 -2.790 0.000) 3.990 3.069 ( -3.896 0.605 0.000) 3.943 3.084 ( 1.023 -3.363 0.000) 3.515 3.172 ( -2.541 -2.864 0.000) 3.829 3.285 ( 1.596 1.809 0.000) 2.412 3.294 ( 1.169 1.767 0.000) 2.119 3.308 ( 1.969 1.784 0.000) 2.657 3.347 ( 1.019 0.635 0.000) 1.200 4.099 ( 0.705 1.045 0.000) 1.261 4.151 ( 2.578 0.223 0.000) 2.587 4.156 ( 0.664 0.230 0.000) 0.703 4.191 ( 0.838 3.862 0.000) 3.952 4.236 ( 0.028 -0.111 0.000) 0.114 4.237 ( 2.070 2.456 0.000) 3.212 4.303 ( -0.987 -1.404 0.000) 1.716 4.397 ( -1.998 -1.716 0.000) 2.634 4.437 ( 1.558 0.515 0.000) 1.641 4.484 ( -0.339 3.553 0.000) 3.569 4.500 ( 4.556 -0.604 0.000) 4.596 4.520 ( 1.721 3.164 0.000) 3.601 4.582 ( 1.727 2.030 0.000) 2.665 4.627 ( -1.450 -0.892 0.000) 1.702 4.659 ( -2.379 -1.534 0.000) 2.831 4.661 ( 0.312 0.479 0.000) 0.572 4.677 ( 0.372 -0.196 0.000) 0.421 4.696 ( 0.981 -1.585 0.000) 1.864 4.704 ( -1.820 1.145 0.000) 2.150 4.717 ( 1.919 -0.504 0.000) 1.984 4.745 ( -0.814 0.204 0.000) 0.840 4.763 ( -1.387 -0.685 0.000) 1.547 4.784 ( -0.769 -4.251 0.000) 4.320 4.798 ( 0.733 -0.136 0.000) 0.746 4.799 ( -1.792 -0.131 0.000) 1.797 4.811 ( -0.596 1.473 0.000) 1.588 4.860 ( -0.446 -0.809 0.000) 0.924 4.890 ( -1.940 -1.622 0.000) 2.528 4.901 ( -0.856 -0.258 0.000) 0.894 4.907 ( 0.337 -0.453 0.000) 0.565 4.914 ( -1.307 -0.082 0.000) 1.310 4.923 ( -0.397 0.548 0.000) 0.677 4.931 ( 0.709 -1.435 0.000) 1.600 4.932 ( -0.074 -0.183 0.000) 0.197 4.948 ( 1.209 0.405 0.000) 1.275 4.971 ( 0.175 1.243 0.000) 1.255 4.989 ( 0.193 1.724 0.000) 1.735 5.007 ( -0.960 -0.702 0.000) 1.189 5.029 ( 0.213 -0.334 0.000) 0.396 5.029 ( -0.305 -0.745 0.000) 0.805 5.046 ( -0.364 0.773 0.000) 0.854 5.047 ( 0.638 -1.273 0.000) 1.424 5.056 ( 1.380 0.582 0.000) 1.498 5.065 ( -0.055 -0.924 0.000) 0.926 5.070 ( 1.742 2.189 0.000) 2.797 5.082 ( -1.093 0.248 0.000) 1.121 5.084 ( -0.165 -1.905 0.000) 1.912 5.124 ( -0.181 0.447 0.000) 0.483 5.130 ( -1.101 -0.624 0.000) 1.265 5.143 ( -1.039 -0.452 0.000) 1.133 5.151 ( 0.074 -0.904 0.000) 0.907 5.153 ( -1.490 0.695 0.000) 1.644 5.158 ( 0.406 0.091 0.000) 0.416 5.178 ( -0.257 0.380 0.000) 0.459 5.199 ( 1.536 -1.483 0.000) 2.135 5.207 ( -0.963 0.615 0.000) 1.142 5.238 ( 0.040 -0.488 0.000) 0.490 5.247 ( -0.214 0.621 0.000) 0.657 5.256 ( 0.421 -0.735 0.000) 0.847 5.260 ( 0.869 1.172 0.000) 1.459 5.308 ( -0.462 -0.335 0.000) 0.570 5.321 ( -0.302 0.180 0.000) 0.352 5.326 ( 0.219 0.113 0.000) 0.247 5.347 ( 0.092 -0.193 0.000) 0.213 5.486 ( 1.569 1.206 0.000) 1.979 5.508 ( 0.031 -0.455 0.000) 0.456 5.531 ( -0.803 0.742 0.000) 1.093 5.560 ( -1.010 0.052 0.000) 1.012 5.563 ( 3.200 0.624 0.000) 3.261 5.582 ( 1.759 -0.210 0.000) 1.772 5.595 ( -0.087 3.578 0.000) 3.579 5.634 ( 5.753 0.241 0.000) 5.758 5.640 ( -0.367 5.659 0.000) 5.671 5.696 ( 1.248 2.906 0.000) 3.163 5.698 ( 0.542 0.769 0.000) 0.941 5.705 ( 4.043 0.841 0.000) 4.130 5.771 ( 1.420 1.740 0.000) 2.246 5.807 ( -1.902 -1.931 0.000) 2.710 5.843 ( -1.543 0.083 0.000) 1.545 5.844 ( -1.079 -3.678 0.000) 3.833 5.869 ( -2.315 -1.461 0.000) 2.737 5.895 ( -1.285 -2.514 0.000) 2.823 5.947 ( -3.663 0.900 0.000) 3.772 5.954 ( 1.848 -2.321 0.000) 2.966 5.954 ( -2.855 -0.361 0.000) 2.878 5.977 ( 0.718 -1.394 0.000) 1.568 6.005 ( -1.087 -1.403 0.000) 1.775 6.023 ( -1.263 -0.797 0.000) 1.493 6.053 ( 2.665 2.958 0.000) 3.982 6.098 ( 1.671 1.530 0.000) 2.265 6.164 ( -1.413 -1.194 0.000) 1.850 6.169 ( -1.204 -1.422 0.000) 1.863 6.238 ( 0.797 0.835 0.000) 1.155 6.318 ( -1.186 -1.684 0.000) 2.059 6.318 ( -1.646 -1.170 0.000) 2.019 6.325 ( -1.219 -1.242 0.000) 1.740 6.416 ( 1.498 1.490 0.000) 2.113 6.493 ( 0.535 0.674 0.000) 0.861 6.502 ( 0.379 -2.090 0.000) 2.124 6.507 ( -2.159 0.683 0.000) 2.264 6.561 ( 1.168 0.313 0.000) 1.209 6.584 ( -0.201 0.515 0.000) 0.553 6.594 ( 0.309 -0.544 0.000) 0.626 6.601 ( -0.005 0.485 0.000) 0.485 6.838 ( -0.122 -0.289 0.000) 0.314 6.842 ( -0.471 0.323 0.000) 0.571 6.863 ( 0.013 -0.617 0.000) 0.617 6.866 ( -0.151 0.037 0.000) 0.156 6.886 ( 0.237 0.300 0.000) 0.383 6.889 ( 0.503 -0.378 0.000) 0.629 6.891 ( -0.042 0.258 0.000) 0.261 6.892 ( 0.073 -0.510 0.000) 0.515 6.897 ( -0.021 0.429 0.000) 0.430 6.899 ( 0.140 0.110 0.000) 0.178 6.913 ( -0.111 -0.083 0.000) 0.139 6.916 ( 0.594 0.552 0.000) 0.811 6.920 ( -0.851 0.592 0.000) 1.037 6.924 ( 0.703 0.285 0.000) 0.759 6.928 ( 0.192 -0.344 0.000) 0.394 6.983 ( -0.951 -0.913 0.000) 1.318 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -1.082 4.385 0.000) 4.516 0.676 ( 1.082 4.385 0.000) 4.516 0.795 ( -0.071 8.431 0.000) 8.432 0.795 ( 0.071 8.431 0.000) 8.432 0.997 ( -0.378 -7.646 0.000) 7.656 0.997 ( 0.378 -7.646 0.000) 7.656 1.086 ( -0.297 -4.244 0.000) 4.255 1.086 ( 0.297 -4.244 0.000) 4.255 1.127 ( -7.025 6.105 0.000) 9.307 1.127 ( 7.025 6.105 0.000) 9.307 1.137 ( -4.053 1.312 0.000) 4.260 1.137 ( 4.053 1.312 0.000) 4.260 1.201 ( -3.232 0.790 0.000) 3.327 1.201 ( 3.232 0.790 0.000) 3.327 1.241 ( -1.573 0.180 0.000) 1.583 1.241 ( 1.573 0.180 0.000) 1.583 1.266 ( -4.878 2.094 0.000) 5.309 1.266 ( 4.878 2.094 0.000) 5.309 1.282 ( -2.319 -1.751 0.000) 2.906 1.282 ( 2.319 -1.751 0.000) 2.906 1.296 ( -0.815 1.374 0.000) 1.598 1.296 ( 0.815 1.374 0.000) 1.598 1.349 ( -1.579 -2.193 0.000) 2.702 1.349 ( 1.579 -2.193 0.000) 2.702 1.364 ( -1.262 -1.761 0.000) 2.166 1.364 ( 1.262 -1.761 0.000) 2.166 1.446 ( -1.137 -0.320 0.000) 1.181 1.446 ( 1.137 -0.320 0.000) 1.181 1.462 ( -3.027 -1.150 0.000) 3.238 1.462 ( 3.027 -1.150 0.000) 3.238 1.473 ( -0.287 0.962 0.000) 1.003 1.473 ( 0.287 0.962 0.000) 1.003 1.516 ( -0.782 0.104 0.000) 0.789 1.516 ( 0.782 0.104 0.000) 0.789 1.522 ( -2.386 1.152 0.000) 2.649 1.522 ( 2.386 1.152 0.000) 2.649 1.547 ( -1.114 0.016 0.000) 1.114 1.547 ( 1.114 0.016 0.000) 1.114 1.598 ( -2.189 1.496 0.000) 2.651 1.598 ( 2.189 1.496 0.000) 2.651 1.620 ( -2.163 0.895 0.000) 2.341 1.620 ( 2.163 0.895 0.000) 2.341 1.655 ( -1.230 1.853 0.000) 2.224 1.655 ( 1.230 1.853 0.000) 2.224 1.659 ( -3.740 -0.185 0.000) 3.744 1.659 ( 3.740 -0.185 0.000) 3.744 1.721 ( -1.113 1.752 0.000) 2.075 1.721 ( 1.113 1.752 0.000) 2.075 1.733 ( -2.509 -1.191 0.000) 2.777 1.733 ( 2.509 -1.191 0.000) 2.777 1.778 ( -1.899 -3.199 0.000) 3.720 1.778 ( 1.899 -3.199 0.000) 3.720 1.841 ( -0.954 -2.002 0.000) 2.218 1.841 ( 0.954 -2.002 0.000) 2.218 1.879 ( -1.095 -2.912 0.000) 3.111 1.879 ( 1.095 -2.912 0.000) 3.111 1.914 ( -3.380 -0.401 0.000) 3.404 1.914 ( 3.380 -0.401 0.000) 3.404 1.935 ( -0.003 0.672 0.000) 0.672 1.935 ( 0.003 0.672 0.000) 0.672 2.008 ( -0.008 -2.067 0.000) 2.067 2.008 ( 0.008 -2.067 0.000) 2.067 2.016 ( -1.030 0.263 0.000) 1.063 2.016 ( 1.030 0.263 0.000) 1.063 2.125 ( -0.098 -1.402 0.000) 1.406 2.125 ( 0.098 -1.402 0.000) 1.406 2.157 ( -1.755 -3.075 0.000) 3.540 2.157 ( 1.755 -3.075 0.000) 3.540 2.201 ( -0.779 -0.606 0.000) 0.987 2.201 ( 0.779 -0.606 0.000) 0.987 2.228 ( -0.202 1.613 0.000) 1.626 2.228 ( 0.202 1.613 0.000) 1.626 2.263 ( -0.425 0.275 0.000) 0.506 2.263 ( 0.425 0.275 0.000) 0.506 2.309 ( -0.760 1.016 0.000) 1.269 2.309 ( 0.760 1.016 0.000) 1.269 2.322 ( -0.222 -0.692 0.000) 0.726 2.322 ( 0.222 -0.692 0.000) 0.726 2.340 ( -0.242 -0.386 0.000) 0.456 2.340 ( 0.242 -0.386 0.000) 0.456 2.402 ( -1.236 0.413 0.000) 1.303 2.402 ( 1.236 0.413 0.000) 1.303 2.406 ( -0.476 0.787 0.000) 0.919 2.406 ( 0.476 0.787 0.000) 0.919 2.663 ( -5.487 1.827 0.000) 5.784 2.663 ( 5.487 1.827 0.000) 5.784 2.786 ( -1.638 -1.817 0.000) 2.447 2.786 ( 1.638 -1.817 0.000) 2.447 3.014 ( -0.888 -0.724 0.000) 1.146 3.014 ( 0.888 -0.724 0.000) 1.146 3.122 ( -2.249 -3.072 0.000) 3.808 3.122 ( 2.249 -3.072 0.000) 3.808 3.305 ( -0.177 1.403 0.000) 1.414 3.305 ( 0.177 1.403 0.000) 1.414 3.344 ( -1.230 0.959 0.000) 1.559 3.344 ( 1.230 0.959 0.000) 1.559 4.145 ( -3.438 1.729 0.000) 3.848 4.145 ( 3.438 1.729 0.000) 3.848 4.163 ( -0.239 3.572 0.000) 3.580 4.163 ( 0.239 3.572 0.000) 3.580 4.272 ( -0.873 -1.006 0.000) 1.332 4.272 ( 0.873 -1.006 0.000) 1.332 4.325 ( -4.650 -0.522 0.000) 4.679 4.325 ( 4.650 -0.522 0.000) 4.679 4.469 ( -1.201 3.240 0.000) 3.455 4.469 ( 1.201 3.240 0.000) 3.455 4.575 ( -3.631 0.962 0.000) 3.757 4.575 ( 3.631 0.962 0.000) 3.757 4.602 ( -4.313 -2.392 0.000) 4.932 4.602 ( 4.313 -2.392 0.000) 4.932 4.641 ( -3.703 1.253 0.000) 3.909 4.641 ( 3.703 1.253 0.000) 3.909 4.667 ( -0.774 1.261 0.000) 1.479 4.667 ( 0.774 1.261 0.000) 1.479 4.712 ( -0.750 -0.294 0.000) 0.806 4.712 ( 0.750 -0.294 0.000) 0.806 4.755 ( -1.317 -1.086 0.000) 1.707 4.755 ( 1.317 -1.086 0.000) 1.707 4.765 ( -0.394 -3.200 0.000) 3.225 4.765 ( 0.394 -3.200 0.000) 3.225 4.829 ( -0.887 0.121 0.000) 0.895 4.829 ( 0.887 0.121 0.000) 0.895 4.845 ( -0.321 -0.122 0.000) 0.343 4.845 ( 0.321 -0.122 0.000) 0.343 4.895 ( -0.392 -0.288 0.000) 0.487 4.895 ( 0.392 -0.288 0.000) 0.487 4.917 ( -0.362 1.003 0.000) 1.067 4.917 ( 0.362 1.003 0.000) 1.067 4.936 ( -0.132 -1.378 0.000) 1.384 4.936 ( 0.132 -1.378 0.000) 1.384 4.977 ( -1.263 1.007 0.000) 1.615 4.977 ( 1.263 1.007 0.000) 1.615 4.982 ( -0.907 0.156 0.000) 0.920 4.982 ( 0.907 0.156 0.000) 0.920 5.025 ( -0.339 -1.682 0.000) 1.716 5.025 ( 0.339 -1.682 0.000) 1.716 5.055 ( -0.150 -0.142 0.000) 0.206 5.055 ( 0.150 -0.142 0.000) 0.206 5.063 ( -0.976 -0.329 0.000) 1.030 5.063 ( 0.976 -0.329 0.000) 1.030 5.080 ( -0.065 0.579 0.000) 0.583 5.080 ( 0.065 0.579 0.000) 0.583 5.101 ( -1.384 1.344 0.000) 1.929 5.101 ( 1.384 1.344 0.000) 1.929 5.121 ( -0.581 1.110 0.000) 1.253 5.121 ( 0.581 1.110 0.000) 1.253 5.146 ( -0.483 -1.380 0.000) 1.462 5.146 ( 0.483 -1.380 0.000) 1.462 5.173 ( -0.945 -0.110 0.000) 0.951 5.173 ( 0.945 -0.110 0.000) 0.951 5.199 ( -0.777 -1.587 0.000) 1.767 5.199 ( 0.777 -1.587 0.000) 1.767 5.247 ( -0.298 0.245 0.000) 0.385 5.247 ( 0.298 0.245 0.000) 0.385 5.268 ( -0.401 -0.503 0.000) 0.644 5.268 ( 0.401 -0.503 0.000) 0.644 5.310 ( -0.641 0.434 0.000) 0.774 5.310 ( 0.641 0.434 0.000) 0.774 5.337 ( -0.806 0.270 0.000) 0.850 5.337 ( 0.806 0.270 0.000) 0.850 5.515 ( -0.735 0.301 0.000) 0.794 5.515 ( 0.735 0.301 0.000) 0.794 5.527 ( -2.031 0.548 0.000) 2.104 5.527 ( 2.031 0.548 0.000) 2.104 5.595 ( -0.127 2.708 0.000) 2.711 5.595 ( 0.127 2.708 0.000) 2.711 5.624 ( -1.563 3.285 0.000) 3.638 5.624 ( 1.563 3.285 0.000) 3.638 5.694 ( -1.250 2.434 0.000) 2.736 5.694 ( 1.250 2.434 0.000) 2.736 5.764 ( -3.655 -1.184 0.000) 3.842 5.764 ( 3.655 -1.184 0.000) 3.842 5.773 ( -3.424 -0.230 0.000) 3.432 5.773 ( 3.424 -0.230 0.000) 3.432 5.840 ( -1.293 0.138 0.000) 1.300 5.840 ( 1.293 0.138 0.000) 1.300 5.852 ( -5.168 -0.454 0.000) 5.187 5.852 ( 5.168 -0.454 0.000) 5.187 5.895 ( -1.981 -2.431 0.000) 3.136 5.895 ( 1.981 -2.431 0.000) 3.136 5.985 ( -1.155 -2.092 0.000) 2.389 5.985 ( 1.155 -2.092 0.000) 2.389 5.996 ( -1.233 -1.073 0.000) 1.635 5.996 ( 1.233 -1.073 0.000) 1.635 6.118 ( -3.406 0.670 0.000) 3.472 6.118 ( 3.406 0.670 0.000) 3.472 6.132 ( -1.653 0.394 0.000) 1.699 6.132 ( 1.653 0.394 0.000) 1.699 6.275 ( -2.421 -0.800 0.000) 2.550 6.275 ( 2.421 -0.800 0.000) 2.550 6.306 ( -0.276 -1.452 0.000) 1.478 6.306 ( 0.276 -1.452 0.000) 1.478 6.456 ( -2.453 1.514 0.000) 2.883 6.456 ( 2.453 1.514 0.000) 2.883 6.504 ( -0.226 -0.160 0.000) 0.277 6.504 ( 0.226 -0.160 0.000) 0.277 6.582 ( -0.357 -0.091 0.000) 0.368 6.582 ( 0.357 -0.091 0.000) 0.368 6.596 ( -0.315 -0.562 0.000) 0.645 6.596 ( 0.315 -0.562 0.000) 0.645 6.838 ( -0.090 0.082 0.000) 0.121 6.838 ( 0.090 0.082 0.000) 0.121 6.863 ( -0.048 -0.217 0.000) 0.222 6.863 ( 0.048 -0.217 0.000) 0.222 6.889 ( -0.109 0.273 0.000) 0.294 6.889 ( 0.109 0.273 0.000) 0.294 6.891 ( -0.012 0.049 0.000) 0.051 6.891 ( 0.012 0.049 0.000) 0.051 6.903 ( -0.037 0.202 0.000) 0.206 6.903 ( 0.037 0.202 0.000) 0.206 6.908 ( -0.004 0.101 0.000) 0.101 6.908 ( 0.004 0.101 0.000) 0.101 6.924 ( -0.244 0.055 0.000) 0.251 6.924 ( 0.244 0.055 0.000) 0.251 6.955 ( -1.703 -0.502 0.000) 1.775 6.955 ( 1.703 -0.502 0.000) 1.775 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 4.992 -12.525 0.000) 13.483 0.714 ( 4.992 12.525 0.000) 13.483 0.743 ( 5.931 -12.628 0.000) 13.951 0.743 ( 5.931 12.628 0.000) 13.951 1.045 ( -3.262 -3.785 0.000) 4.996 1.045 ( -3.262 3.785 0.000) 4.996 1.052 ( -5.131 -2.971 0.000) 5.929 1.052 ( -5.131 2.971 0.000) 5.929 1.107 ( 2.604 -2.360 0.000) 3.514 1.107 ( 2.604 2.360 0.000) 3.514 1.166 ( 1.795 -8.468 0.000) 8.656 1.166 ( 1.795 8.468 0.000) 8.656 1.186 ( 1.718 -0.724 0.000) 1.864 1.186 ( 1.718 0.724 0.000) 1.864 1.239 ( 1.020 -1.089 0.000) 1.492 1.239 ( 1.020 1.089 0.000) 1.492 1.252 ( 0.217 -1.331 0.000) 1.349 1.252 ( 0.217 1.331 0.000) 1.349 1.298 ( 1.447 -1.788 0.000) 2.300 1.298 ( 1.447 1.788 0.000) 2.300 1.319 ( -4.105 -0.263 0.000) 4.114 1.319 ( -4.105 0.263 0.000) 4.114 1.358 ( 0.774 -3.528 0.000) 3.612 1.358 ( 0.774 3.528 0.000) 3.612 1.385 ( -0.952 -0.648 0.000) 1.152 1.385 ( -0.952 0.648 0.000) 1.152 1.435 ( 4.578 -2.521 0.000) 5.226 1.435 ( 4.578 2.521 0.000) 5.226 1.436 ( -1.201 -0.487 0.000) 1.295 1.436 ( -1.201 0.487 0.000) 1.295 1.458 ( -0.207 -0.994 0.000) 1.015 1.458 ( -0.207 0.994 0.000) 1.015 1.498 ( 0.751 -0.979 0.000) 1.234 1.498 ( 0.751 0.979 0.000) 1.234 1.519 ( -4.117 -0.485 0.000) 4.146 1.519 ( -4.117 0.485 0.000) 4.146 1.539 ( -0.486 -3.224 0.000) 3.261 1.539 ( -0.486 3.224 0.000) 3.261 1.606 ( 0.769 -1.777 0.000) 1.936 1.606 ( 0.769 1.777 0.000) 1.936 1.629 ( 1.005 -3.005 0.000) 3.169 1.629 ( 1.005 3.005 0.000) 3.169 1.646 ( 1.981 -1.085 0.000) 2.258 1.646 ( 1.981 1.085 0.000) 2.258 1.688 ( 2.312 -2.404 0.000) 3.335 1.688 ( 2.312 2.404 0.000) 3.335 1.704 ( 0.637 -2.483 0.000) 2.563 1.704 ( 0.637 2.483 0.000) 2.563 1.776 ( -2.907 -2.922 0.000) 4.122 1.776 ( -2.907 2.922 0.000) 4.122 1.782 ( 0.173 -0.699 0.000) 0.720 1.782 ( 0.173 0.699 0.000) 0.720 1.831 ( -3.406 -1.537 0.000) 3.737 1.831 ( -3.406 1.537 0.000) 3.737 1.848 ( -1.338 -2.172 0.000) 2.551 1.848 ( -1.338 2.172 0.000) 2.551 1.919 ( -1.315 -1.267 0.000) 1.826 1.919 ( -1.315 1.267 0.000) 1.826 1.955 ( 2.125 -1.190 0.000) 2.436 1.955 ( 2.125 1.190 0.000) 2.436 2.001 ( -4.821 -0.564 0.000) 4.854 2.001 ( -4.821 0.564 0.000) 4.854 2.015 ( -0.200 -1.451 0.000) 1.465 2.015 ( -0.200 1.451 0.000) 1.465 2.087 ( 0.232 -2.184 0.000) 2.196 2.087 ( 0.232 2.184 0.000) 2.196 2.159 ( -0.903 -2.103 0.000) 2.289 2.159 ( -0.903 2.103 0.000) 2.289 2.203 ( -1.679 -0.980 0.000) 1.945 2.203 ( -1.679 0.980 0.000) 1.945 2.255 ( 0.303 -1.538 0.000) 1.568 2.255 ( 0.303 1.538 0.000) 1.568 2.280 ( -0.683 -2.455 0.000) 2.548 2.280 ( -0.683 2.455 0.000) 2.548 2.289 ( -0.163 -1.536 0.000) 1.545 2.289 ( -0.163 1.536 0.000) 1.545 2.340 ( 3.448 -1.121 0.000) 3.625 2.340 ( 3.448 1.121 0.000) 3.625 2.357 ( -2.792 -1.362 0.000) 3.106 2.357 ( -2.792 1.362 0.000) 3.106 2.386 ( -0.652 -0.703 0.000) 0.959 2.386 ( -0.652 0.703 0.000) 0.959 2.391 ( 2.256 -0.613 0.000) 2.337 2.391 ( 2.256 0.613 0.000) 2.337 2.658 ( 1.636 -5.438 0.000) 5.679 2.658 ( 1.636 5.438 0.000) 5.679 2.786 ( -1.581 -1.959 0.000) 2.517 2.786 ( -1.581 1.959 0.000) 2.517 3.027 ( -0.541 -1.619 0.000) 1.707 3.027 ( -0.541 1.619 0.000) 1.707 3.108 ( -3.162 -2.926 0.000) 4.308 3.108 ( -3.162 2.926 0.000) 4.308 3.321 ( 1.139 -0.550 0.000) 1.265 3.321 ( 1.139 0.550 0.000) 1.265 3.330 ( 1.104 -2.053 0.000) 2.331 3.330 ( 1.104 2.053 0.000) 2.331 4.130 ( 1.869 -1.860 0.000) 2.637 4.130 ( 1.869 1.860 0.000) 2.637 4.182 ( 3.900 -2.645 0.000) 4.712 4.182 ( 3.900 2.645 0.000) 4.712 4.272 ( -1.702 -2.195 0.000) 2.777 4.272 ( -1.702 2.195 0.000) 2.777 4.327 ( -0.447 -5.029 0.000) 5.049 4.327 ( -0.447 5.029 0.000) 5.049 4.465 ( 3.494 -2.044 0.000) 4.048 4.465 ( 3.494 2.044 0.000) 4.048 4.570 ( -0.925 -4.556 0.000) 4.648 4.570 ( -0.925 4.556 0.000) 4.648 4.615 ( 1.044 -4.879 0.000) 4.990 4.615 ( 1.044 4.879 0.000) 4.990 4.646 ( 0.721 -2.405 0.000) 2.511 4.646 ( 0.721 2.405 0.000) 2.511 4.660 ( -0.383 -1.621 0.000) 1.665 4.660 ( -0.383 1.621 0.000) 1.665 4.714 ( 0.325 -1.638 0.000) 1.670 4.714 ( 0.325 1.638 0.000) 1.670 4.728 ( -1.783 -0.960 0.000) 2.025 4.728 ( -1.783 0.960 0.000) 2.025 4.781 ( -2.700 -1.394 0.000) 3.039 4.781 ( -2.700 1.394 0.000) 3.039 4.828 ( 0.523 -2.076 0.000) 2.141 4.828 ( 0.523 2.076 0.000) 2.141 4.848 ( -0.373 -2.138 0.000) 2.170 4.848 ( -0.373 2.138 0.000) 2.170 4.904 ( -0.201 -0.474 0.000) 0.515 4.904 ( -0.201 0.474 0.000) 0.515 4.909 ( -0.382 -0.826 0.000) 0.910 4.909 ( -0.382 0.826 0.000) 0.910 4.941 ( 0.744 -1.434 0.000) 1.615 4.941 ( 0.744 1.434 0.000) 1.615 4.965 ( -0.224 -2.194 0.000) 2.206 4.965 ( -0.224 2.194 0.000) 2.206 5.009 ( -1.079 -1.033 0.000) 1.494 5.009 ( -1.079 1.033 0.000) 1.494 5.012 ( 0.222 -0.932 0.000) 0.958 5.012 ( 0.222 0.932 0.000) 0.958 5.044 ( 0.001 -1.619 0.000) 1.619 5.044 ( 0.001 1.619 0.000) 1.619 5.052 ( -0.120 -0.029 0.000) 0.124 5.052 ( -0.120 0.029 0.000) 0.124 5.089 ( 0.735 -2.177 0.000) 2.298 5.089 ( 0.735 2.177 0.000) 2.298 5.103 ( 0.236 -1.911 0.000) 1.926 5.103 ( 0.236 1.911 0.000) 1.926 5.121 ( 0.708 -1.869 0.000) 1.999 5.121 ( 0.708 1.869 0.000) 1.999 5.151 ( -0.952 -0.680 0.000) 1.170 5.151 ( -0.952 0.680 0.000) 1.170 5.173 ( 0.466 -1.087 0.000) 1.183 5.173 ( 0.466 1.087 0.000) 1.183 5.204 ( -2.156 -0.999 0.000) 2.376 5.204 ( -2.156 0.999 0.000) 2.376 5.242 ( 0.474 -0.592 0.000) 0.758 5.242 ( 0.474 0.592 0.000) 0.758 5.263 ( -0.335 -0.804 0.000) 0.870 5.263 ( -0.335 0.804 0.000) 0.870 5.325 ( 0.128 -0.197 0.000) 0.235 5.325 ( 0.128 0.197 0.000) 0.235 5.326 ( 0.422 -1.599 0.000) 1.654 5.326 ( 0.422 1.599 0.000) 1.654 5.502 ( 0.801 -0.370 0.000) 0.883 5.502 ( 0.801 0.370 0.000) 0.883 5.548 ( -1.056 -0.949 0.000) 1.420 5.548 ( -1.056 0.949 0.000) 1.420 5.574 ( 3.466 -0.587 0.000) 3.515 5.574 ( 3.466 0.587 0.000) 3.515 5.656 ( 6.063 -2.028 0.000) 6.393 5.656 ( 6.063 2.028 0.000) 6.393 5.676 ( -0.080 -3.074 0.000) 3.075 5.676 ( -0.080 3.074 0.000) 3.075 5.767 ( -0.800 -4.471 0.000) 4.542 5.767 ( -0.800 4.471 0.000) 4.542 5.800 ( -0.468 -3.249 0.000) 3.282 5.800 ( -0.468 3.249 0.000) 3.282 5.803 ( 0.372 -4.296 0.000) 4.312 5.803 ( 0.372 4.296 0.000) 4.312 5.836 ( -1.895 -3.275 0.000) 3.784 5.836 ( -1.895 3.275 0.000) 3.784 5.941 ( 1.145 -1.536 0.000) 1.915 5.941 ( 1.145 1.536 0.000) 1.915 5.951 ( -4.294 -0.307 0.000) 4.305 5.951 ( -4.294 0.307 0.000) 4.305 6.006 ( -1.261 -0.920 0.000) 1.561 6.006 ( -1.261 0.920 0.000) 1.561 6.120 ( 0.493 -3.175 0.000) 3.213 6.120 ( 0.493 3.175 0.000) 3.213 6.132 ( 0.535 -1.889 0.000) 1.964 6.132 ( 0.535 1.889 0.000) 1.964 6.275 ( -0.801 -2.393 0.000) 2.523 6.275 ( -0.801 2.393 0.000) 2.523 6.306 ( -1.454 -0.247 0.000) 1.475 6.306 ( -1.454 0.247 0.000) 1.475 6.455 ( 1.439 -2.333 0.000) 2.741 6.455 ( 1.439 2.333 0.000) 2.741 6.507 ( -0.054 -0.551 0.000) 0.554 6.507 ( -0.054 0.551 0.000) 0.554 6.577 ( -0.221 -1.064 0.000) 1.087 6.577 ( -0.221 1.064 0.000) 1.087 6.598 ( -0.464 -0.645 0.000) 0.795 6.598 ( -0.464 0.645 0.000) 0.795 6.846 ( 0.098 -0.848 0.000) 0.854 6.846 ( 0.098 0.848 0.000) 0.854 6.855 ( -0.171 -0.856 0.000) 0.872 6.855 ( -0.171 0.856 0.000) 0.872 6.885 ( 0.331 -0.083 0.000) 0.341 6.885 ( 0.331 0.083 0.000) 0.341 6.890 ( -0.001 -0.164 0.000) 0.164 6.890 ( -0.001 0.164 0.000) 0.164 6.907 ( -0.024 -0.528 0.000) 0.528 6.907 ( -0.024 0.528 0.000) 0.528 6.908 ( 0.062 -0.420 0.000) 0.425 6.908 ( 0.062 0.420 0.000) 0.425 6.925 ( 0.298 -0.064 0.000) 0.305 6.925 ( 0.298 0.064 0.000) 0.305 6.955 ( -0.550 -1.751 0.000) 1.835 6.955 ( -0.550 1.751 0.000) 1.835 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -2.012 -8.655 0.000) 8.886 0.815 ( 2.012 -8.655 0.000) 8.886 0.815 ( -2.012 8.655 0.000) 8.886 0.815 ( 2.012 8.655 0.000) 8.886 0.967 ( -0.665 -7.426 0.000) 7.456 0.967 ( 0.665 -7.426 0.000) 7.456 0.967 ( -0.665 7.426 0.000) 7.456 0.967 ( 0.665 7.426 0.000) 7.456 1.168 ( -2.938 -2.308 0.000) 3.737 1.168 ( 2.938 -2.308 0.000) 3.737 1.168 ( -2.938 2.308 0.000) 3.737 1.168 ( 2.938 2.308 0.000) 3.737 1.233 ( -3.264 -1.828 0.000) 3.741 1.233 ( 3.264 -1.828 0.000) 3.741 1.233 ( -3.264 1.828 0.000) 3.741 1.233 ( 3.264 1.828 0.000) 3.741 1.276 ( -0.113 -3.848 0.000) 3.850 1.276 ( 0.113 -3.848 0.000) 3.850 1.276 ( -0.113 3.848 0.000) 3.850 1.276 ( 0.113 3.848 0.000) 3.850 1.330 ( -3.985 -0.108 0.000) 3.987 1.330 ( -3.985 0.108 0.000) 3.987 1.330 ( 3.985 -0.108 0.000) 3.987 1.330 ( 3.985 0.108 0.000) 3.987 1.392 ( -1.691 -4.718 0.000) 5.012 1.392 ( 1.691 -4.718 0.000) 5.012 1.392 ( -1.691 4.718 0.000) 5.012 1.392 ( 1.691 4.718 0.000) 5.012 1.465 ( -1.771 -2.813 0.000) 3.323 1.465 ( 1.771 -2.813 0.000) 3.323 1.465 ( -1.771 2.813 0.000) 3.323 1.465 ( 1.771 2.813 0.000) 3.323 1.504 ( -1.458 -1.727 0.000) 2.260 1.504 ( 1.458 -1.727 0.000) 2.260 1.504 ( -1.458 1.727 0.000) 2.260 1.504 ( 1.458 1.727 0.000) 2.260 1.597 ( -4.407 -3.829 0.000) 5.838 1.597 ( 4.407 -3.829 0.000) 5.838 1.597 ( -4.407 3.829 0.000) 5.838 1.597 ( 4.407 3.829 0.000) 5.838 1.660 ( -1.180 -2.693 0.000) 2.940 1.660 ( 1.180 -2.693 0.000) 2.940 1.660 ( -1.180 2.693 0.000) 2.940 1.660 ( 1.180 2.693 0.000) 2.940 1.701 ( -0.994 -4.249 0.000) 4.364 1.701 ( 0.994 -4.249 0.000) 4.364 1.701 ( -0.994 4.249 0.000) 4.364 1.701 ( 0.994 4.249 0.000) 4.364 1.752 ( -0.895 -3.273 0.000) 3.394 1.752 ( 0.895 -3.273 0.000) 3.394 1.752 ( -0.895 3.273 0.000) 3.394 1.752 ( 0.895 3.273 0.000) 3.394 1.816 ( -1.183 -2.581 0.000) 2.840 1.816 ( 1.183 -2.581 0.000) 2.840 1.816 ( -1.183 2.581 0.000) 2.840 1.816 ( 1.183 2.581 0.000) 2.840 1.898 ( -0.428 -0.600 0.000) 0.737 1.898 ( 0.428 -0.600 0.000) 0.737 1.898 ( -0.428 0.600 0.000) 0.737 1.898 ( 0.428 0.600 0.000) 0.737 2.002 ( -1.281 -0.699 0.000) 1.460 2.002 ( 1.281 -0.699 0.000) 1.460 2.002 ( -1.281 0.699 0.000) 1.460 2.002 ( 1.281 0.699 0.000) 1.460 2.126 ( -2.137 -1.816 0.000) 2.804 2.126 ( 2.137 -1.816 0.000) 2.804 2.126 ( -2.137 1.816 0.000) 2.804 2.126 ( 2.137 1.816 0.000) 2.804 2.230 ( -2.932 -2.556 0.000) 3.890 2.230 ( 2.932 -2.556 0.000) 3.890 2.230 ( -2.932 2.556 0.000) 3.890 2.230 ( 2.932 2.556 0.000) 3.890 2.279 ( -0.330 -2.299 0.000) 2.322 2.279 ( 0.330 -2.299 0.000) 2.322 2.279 ( -0.330 2.299 0.000) 2.322 2.279 ( 0.330 2.299 0.000) 2.322 2.334 ( -1.631 -0.896 0.000) 1.861 2.334 ( 1.631 -0.896 0.000) 1.861 2.334 ( -1.631 0.896 0.000) 1.861 2.334 ( 1.631 0.896 0.000) 1.861 2.410 ( -0.947 -0.346 0.000) 1.008 2.410 ( -0.947 0.346 0.000) 1.008 2.410 ( 0.947 -0.346 0.000) 1.008 2.410 ( 0.947 0.346 0.000) 1.008 2.720 ( -4.111 -3.687 0.000) 5.522 2.720 ( 4.111 -3.687 0.000) 5.522 2.720 ( -4.111 3.687 0.000) 5.522 2.720 ( 4.111 3.687 0.000) 5.522 3.049 ( -2.397 -3.499 0.000) 4.241 3.049 ( 2.397 -3.499 0.000) 4.241 3.049 ( -2.397 3.499 0.000) 4.241 3.049 ( 2.397 3.499 0.000) 4.241 3.337 ( -0.373 -1.370 0.000) 1.419 3.337 ( 0.373 -1.370 0.000) 1.419 3.337 ( -0.373 1.370 0.000) 1.419 3.337 ( 0.373 1.370 0.000) 1.419 4.183 ( -3.022 -1.573 0.000) 3.407 4.183 ( 3.022 -1.573 0.000) 3.407 4.183 ( -3.022 1.573 0.000) 3.407 4.183 ( 3.022 1.573 0.000) 3.407 4.293 ( -2.942 -2.612 0.000) 3.934 4.293 ( 2.942 -2.612 0.000) 3.934 4.293 ( -2.942 2.612 0.000) 3.934 4.293 ( 2.942 2.612 0.000) 3.934 4.537 ( -2.817 -3.518 0.000) 4.507 4.537 ( 2.817 -3.518 0.000) 4.507 4.537 ( -2.817 3.518 0.000) 4.507 4.537 ( 2.817 3.518 0.000) 4.507 4.637 ( -1.266 -4.366 0.000) 4.546 4.637 ( 1.266 -4.366 0.000) 4.546 4.637 ( -1.266 4.366 0.000) 4.546 4.637 ( 1.266 4.366 0.000) 4.546 4.683 ( -2.634 -2.313 0.000) 3.505 4.683 ( 2.634 -2.313 0.000) 3.505 4.683 ( -2.634 2.313 0.000) 3.505 4.683 ( 2.634 2.313 0.000) 3.505 4.732 ( -1.653 -1.417 0.000) 2.177 4.732 ( 1.653 -1.417 0.000) 2.177 4.732 ( -1.653 1.417 0.000) 2.177 4.732 ( 1.653 1.417 0.000) 2.177 4.836 ( -0.484 -0.759 0.000) 0.900 4.836 ( 0.484 -0.759 0.000) 0.900 4.836 ( -0.484 0.759 0.000) 0.900 4.836 ( 0.484 0.759 0.000) 0.900 4.904 ( -0.217 -1.255 0.000) 1.274 4.904 ( 0.217 -1.255 0.000) 1.274 4.904 ( -0.217 1.255 0.000) 1.274 4.904 ( 0.217 1.255 0.000) 1.274 4.967 ( -0.488 -3.027 0.000) 3.066 4.967 ( 0.488 -3.027 0.000) 3.066 4.967 ( -0.488 3.027 0.000) 3.066 4.967 ( 0.488 3.027 0.000) 3.066 4.992 ( -0.512 -0.383 0.000) 0.640 4.992 ( 0.512 -0.383 0.000) 0.640 4.992 ( -0.512 0.383 0.000) 0.640 4.992 ( 0.512 0.383 0.000) 0.640 5.050 ( -0.224 -0.646 0.000) 0.684 5.050 ( 0.224 -0.646 0.000) 0.684 5.050 ( -0.224 0.646 0.000) 0.684 5.050 ( 0.224 0.646 0.000) 0.684 5.103 ( -0.363 -1.834 0.000) 1.869 5.103 ( 0.363 -1.834 0.000) 1.869 5.103 ( -0.363 1.834 0.000) 1.869 5.103 ( 0.363 1.834 0.000) 1.869 5.136 ( -0.871 -0.405 0.000) 0.961 5.136 ( -0.871 0.405 0.000) 0.961 5.136 ( 0.871 -0.405 0.000) 0.961 5.136 ( 0.871 0.405 0.000) 0.961 5.177 ( -0.209 -0.712 0.000) 0.742 5.177 ( 0.209 -0.712 0.000) 0.742 5.177 ( -0.209 0.712 0.000) 0.742 5.177 ( 0.209 0.712 0.000) 0.742 5.255 ( -0.595 -0.641 0.000) 0.874 5.255 ( 0.595 -0.641 0.000) 0.874 5.255 ( -0.595 0.641 0.000) 0.874 5.255 ( 0.595 0.641 0.000) 0.874 5.328 ( -0.137 -0.970 0.000) 0.979 5.328 ( 0.137 -0.970 0.000) 0.979 5.328 ( -0.137 0.970 0.000) 0.979 5.328 ( 0.137 0.970 0.000) 0.979 5.524 ( -1.217 -0.658 0.000) 1.384 5.524 ( 1.217 -0.658 0.000) 1.384 5.524 ( -1.217 0.658 0.000) 1.384 5.524 ( 1.217 0.658 0.000) 1.384 5.647 ( -3.090 -1.273 0.000) 3.342 5.647 ( -3.090 1.273 0.000) 3.342 5.647 ( 3.090 -1.273 0.000) 3.342 5.647 ( 3.090 1.273 0.000) 3.342 5.747 ( -1.893 -0.894 0.000) 2.093 5.747 ( -1.893 0.894 0.000) 2.093 5.747 ( 1.893 -0.894 0.000) 2.093 5.747 ( 1.893 0.894 0.000) 2.093 5.796 ( -0.409 -3.620 0.000) 3.643 5.796 ( 0.409 -3.620 0.000) 3.643 5.796 ( -0.409 3.620 0.000) 3.643 5.796 ( 0.409 3.620 0.000) 3.643 5.856 ( -4.262 -1.486 0.000) 4.514 5.856 ( -4.262 1.486 0.000) 4.514 5.856 ( 4.262 -1.486 0.000) 4.514 5.856 ( 4.262 1.486 0.000) 4.514 5.972 ( -1.867 -1.008 0.000) 2.122 5.972 ( 1.867 -1.008 0.000) 2.122 5.972 ( -1.867 1.008 0.000) 2.122 5.972 ( 1.867 1.008 0.000) 2.122 6.132 ( -0.542 -0.479 0.000) 0.723 6.132 ( 0.542 -0.479 0.000) 0.723 6.132 ( -0.542 0.479 0.000) 0.723 6.132 ( 0.542 0.479 0.000) 0.723 6.276 ( -1.077 -1.085 0.000) 1.529 6.276 ( 1.077 -1.085 0.000) 1.529 6.276 ( -1.077 1.085 0.000) 1.529 6.276 ( 1.077 1.085 0.000) 1.529 6.489 ( -1.642 -1.407 0.000) 2.162 6.489 ( 1.642 -1.407 0.000) 2.162 6.489 ( -1.642 1.407 0.000) 2.162 6.489 ( 1.642 1.407 0.000) 2.162 6.585 ( -0.777 -0.436 0.000) 0.891 6.585 ( 0.777 -0.436 0.000) 0.891 6.585 ( -0.777 0.436 0.000) 0.891 6.585 ( 0.777 0.436 0.000) 0.891 6.850 ( -0.280 -0.913 0.000) 0.955 6.850 ( 0.280 -0.913 0.000) 0.955 6.850 ( -0.280 0.913 0.000) 0.955 6.850 ( 0.280 0.913 0.000) 0.955 6.889 ( -0.071 -0.067 0.000) 0.097 6.889 ( 0.071 -0.067 0.000) 0.097 6.889 ( -0.071 0.067 0.000) 0.097 6.889 ( 0.071 0.067 0.000) 0.097 6.909 ( -0.117 -0.242 0.000) 0.269 6.909 ( 0.117 -0.242 0.000) 0.269 6.909 ( -0.117 0.242 0.000) 0.269 6.909 ( 0.117 0.242 0.000) 0.269 6.938 ( -0.981 -1.097 0.000) 1.471 6.938 ( 0.981 -1.097 0.000) 1.471 6.938 ( -0.981 1.097 0.000) 1.471 6.938 ( 0.981 1.097 0.000) 1.471 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 8.976 8.976 8.976) 15.546 0.590 ( 8.976 8.976 8.976) 15.546 0.944 ( 6.843 6.843 6.843) 11.853 0.963 ( -1.258 -1.258 -1.258) 2.179 0.963 ( -1.258 -1.258 -1.258) 2.179 0.987 ( 2.653 2.653 2.653) 4.596 1.033 ( -0.712 -0.712 -0.712) 1.233 1.033 ( -0.712 -0.712 -0.712) 1.233 1.059 ( -1.297 -1.297 -1.297) 2.247 1.131 ( -0.116 -0.116 -0.116) 0.201 1.131 ( -0.116 -0.116 -0.116) 0.201 1.162 ( 1.256 1.256 1.256) 2.176 1.182 ( -0.262 -0.262 -0.262) 0.453 1.182 ( -0.262 -0.262 -0.262) 0.453 1.206 ( 0.339 0.339 0.339) 0.587 1.262 ( -0.401 -0.401 -0.401) 0.694 1.262 ( -0.401 -0.401 -0.401) 0.694 1.271 ( -0.016 -0.016 -0.016) 0.028 1.271 ( -0.016 -0.016 -0.016) 0.028 1.292 ( -0.926 -0.926 -0.926) 1.604 1.314 ( -0.471 -0.471 -0.471) 0.816 1.331 ( -0.381 -0.381 -0.381) 0.659 1.331 ( -0.381 -0.381 -0.381) 0.659 1.352 ( -0.236 -0.236 -0.236) 0.409 1.406 ( -0.446 -0.446 -0.446) 0.772 1.406 ( -0.446 -0.446 -0.446) 0.772 1.408 ( -1.083 -1.083 -1.083) 1.876 1.414 ( -0.405 -0.405 -0.405) 0.701 1.414 ( -0.405 -0.405 -0.405) 0.701 1.452 ( 0.310 0.310 0.310) 0.537 1.479 ( 0.852 0.852 0.852) 1.475 1.479 ( 0.852 0.852 0.852) 1.475 1.514 ( -2.544 -2.544 -2.544) 4.406 1.518 ( 0.415 0.415 0.415) 0.719 1.518 ( 0.415 0.415 0.415) 0.719 1.534 ( -1.392 -1.392 -1.392) 2.411 1.534 ( -1.392 -1.392 -1.392) 2.411 1.552 ( 1.755 1.755 1.755) 3.039 1.592 ( 1.293 1.293 1.293) 2.239 1.592 ( 1.293 1.293 1.293) 2.239 1.614 ( 1.063 1.063 1.063) 1.841 1.625 ( 0.791 0.791 0.791) 1.369 1.625 ( 0.791 0.791 0.791) 1.369 1.670 ( -0.447 -0.447 -0.447) 0.775 1.670 ( -0.447 -0.447 -0.447) 0.775 1.673 ( 2.078 2.078 2.078) 3.599 1.700 ( -0.688 -0.688 -0.688) 1.192 1.739 ( 1.288 1.288 1.288) 2.230 1.743 ( 0.411 0.411 0.411) 0.712 1.743 ( 0.411 0.411 0.411) 0.712 1.781 ( -2.464 -2.464 -2.464) 4.269 1.781 ( -2.464 -2.464 -2.464) 4.269 1.803 ( -1.310 -1.310 -1.310) 2.269 1.863 ( -0.793 -0.793 -0.793) 1.374 1.863 ( -0.793 -0.793 -0.793) 1.374 1.866 ( 1.894 1.894 1.894) 3.281 1.945 ( 0.827 0.827 0.827) 1.432 1.945 ( 0.827 0.827 0.827) 1.432 1.978 ( -3.020 -3.020 -3.020) 5.230 2.001 ( -0.835 -0.835 -0.835) 1.447 2.001 ( -0.835 -0.835 -0.835) 1.447 2.009 ( -1.017 -1.017 -1.017) 1.761 2.038 ( -3.117 -3.117 -3.117) 5.400 2.040 ( -0.720 -0.720 -0.720) 1.248 2.040 ( -0.720 -0.720 -0.720) 1.248 2.107 ( -2.875 -2.875 -2.875) 4.981 2.107 ( -2.875 -2.875 -2.875) 4.981 2.141 ( -1.113 -1.113 -1.113) 1.928 2.198 ( -0.335 -0.335 -0.335) 0.580 2.198 ( -0.335 -0.335 -0.335) 0.580 2.203 ( -1.070 -1.070 -1.070) 1.853 2.251 ( -0.259 -0.259 -0.259) 0.448 2.251 ( -0.259 -0.259 -0.259) 0.448 2.284 ( -1.224 -1.224 -1.224) 2.120 2.316 ( -0.962 -0.962 -0.962) 1.666 2.316 ( -0.962 -0.962 -0.962) 1.666 2.324 ( 0.447 0.447 0.447) 0.774 2.350 ( 1.703 1.703 1.703) 2.950 2.358 ( 1.789 1.789 1.789) 3.098 2.358 ( 1.789 1.789 1.789) 3.098 2.382 ( 0.814 0.814 0.814) 1.410 2.382 ( 0.814 0.814 0.814) 1.410 2.407 ( 0.803 0.803 0.803) 1.391 2.407 ( 0.803 0.803 0.803) 1.391 2.591 ( 3.280 3.280 3.280) 5.682 2.742 ( -0.172 -0.172 -0.172) 0.297 2.787 ( -0.095 -0.095 -0.095) 0.165 2.787 ( -0.095 -0.095 -0.095) 0.165 3.026 ( -2.608 -2.608 -2.608) 4.517 3.026 ( -2.608 -2.608 -2.608) 4.517 3.027 ( -2.289 -2.289 -2.289) 3.964 3.142 ( -3.045 -3.045 -3.045) 5.274 3.310 ( 1.432 1.432 1.432) 2.481 3.310 ( 1.432 1.432 1.432) 2.481 3.319 ( 1.399 1.399 1.399) 2.423 3.364 ( 0.531 0.531 0.531) 0.919 4.143 ( 1.249 1.249 1.249) 2.163 4.175 ( 2.595 2.595 2.595) 4.495 4.175 ( 2.595 2.595 2.595) 4.495 4.217 ( 1.035 1.035 1.035) 1.793 4.217 ( 1.035 1.035 1.035) 1.793 4.257 ( -0.262 -0.262 -0.262) 0.454 4.303 ( 0.312 0.312 0.312) 0.541 4.399 ( -0.990 -0.990 -0.990) 1.716 4.458 ( 1.070 1.070 1.070) 1.853 4.458 ( 1.070 1.070 1.070) 1.853 4.542 ( 1.919 1.919 1.919) 3.325 4.542 ( 1.919 1.919 1.919) 3.325 4.585 ( 1.250 1.250 1.250) 2.165 4.621 ( -1.389 -1.389 -1.389) 2.405 4.621 ( -1.389 -1.389 -1.389) 2.405 4.674 ( 0.067 0.067 0.067) 0.117 4.674 ( 0.067 0.067 0.067) 0.117 4.697 ( 0.354 0.354 0.354) 0.613 4.720 ( -0.704 -0.704 -0.704) 1.219 4.720 ( -0.704 -0.704 -0.704) 1.219 4.735 ( 0.745 0.745 0.745) 1.290 4.768 ( -0.716 -0.716 -0.716) 1.239 4.779 ( -1.615 -1.615 -1.615) 2.798 4.779 ( -1.615 -1.615 -1.615) 2.798 4.813 ( 0.648 0.648 0.648) 1.123 4.813 ( 0.648 0.648 0.648) 1.123 4.815 ( -0.728 -0.728 -0.728) 1.261 4.887 ( -0.948 -0.948 -0.948) 1.642 4.890 ( -0.785 -0.785 -0.785) 1.360 4.890 ( -0.785 -0.785 -0.785) 1.360 4.905 ( -0.944 -0.944 -0.944) 1.635 4.905 ( -0.944 -0.944 -0.944) 1.635 4.921 ( 0.020 0.020 0.020) 0.035 4.955 ( 0.940 0.940 0.940) 1.627 4.955 ( 0.940 0.940 0.940) 1.627 4.991 ( -1.324 -1.324 -1.324) 2.293 4.994 ( 0.695 0.695 0.695) 1.204 4.994 ( 0.695 0.695 0.695) 1.204 5.026 ( -0.703 -0.703 -0.703) 1.217 5.026 ( -0.703 -0.703 -0.703) 1.217 5.027 ( -0.209 -0.209 -0.209) 0.361 5.061 ( 0.175 0.175 0.175) 0.303 5.061 ( 0.175 0.175 0.175) 0.303 5.073 ( -1.005 -1.005 -1.005) 1.740 5.078 ( 0.356 0.356 0.356) 0.616 5.078 ( 0.356 0.356 0.356) 0.616 5.097 ( 0.727 0.727 0.727) 1.260 5.097 ( 0.727 0.727 0.727) 1.260 5.141 ( -0.103 -0.103 -0.103) 0.178 5.141 ( -0.496 -0.496 -0.496) 0.858 5.141 ( -0.496 -0.496 -0.496) 0.858 5.163 ( -0.531 -0.531 -0.531) 0.919 5.169 ( 0.454 0.454 0.454) 0.786 5.169 ( 0.454 0.454 0.454) 0.786 5.191 ( -0.439 -0.439 -0.439) 0.760 5.191 ( -0.439 -0.439 -0.439) 0.760 5.239 ( -0.498 -0.498 -0.498) 0.862 5.244 ( -0.051 -0.051 -0.051) 0.088 5.244 ( -0.051 -0.051 -0.051) 0.088 5.261 ( -0.174 -0.174 -0.174) 0.302 5.306 ( 0.236 0.236 0.236) 0.409 5.322 ( 0.017 0.017 0.017) 0.030 5.322 ( 0.017 0.017 0.017) 0.030 5.347 ( -0.307 -0.307 -0.307) 0.531 5.505 ( 1.483 1.483 1.483) 2.569 5.536 ( 0.825 0.825 0.825) 1.429 5.536 ( 0.825 0.825 0.825) 1.429 5.574 ( 1.252 1.252 1.252) 2.169 5.588 ( 1.025 1.025 1.025) 1.775 5.614 ( 1.612 1.612 1.612) 2.792 5.614 ( 1.612 1.612 1.612) 2.792 5.653 ( 2.309 2.309 2.309) 4.000 5.653 ( 2.309 2.309 2.309) 4.000 5.688 ( -0.083 -0.083 -0.083) 0.144 5.732 ( 1.937 1.937 1.937) 3.354 5.732 ( 1.937 1.937 1.937) 3.354 5.751 ( 0.537 0.537 0.537) 0.929 5.800 ( -0.982 -0.982 -0.982) 1.700 5.828 ( -2.132 -2.132 -2.132) 3.692 5.838 ( -0.843 -0.843 -0.843) 1.459 5.838 ( -0.843 -0.843 -0.843) 1.459 5.905 ( -1.691 -1.691 -1.691) 2.928 5.928 ( -1.254 -1.254 -1.254) 2.171 5.928 ( -1.254 -1.254 -1.254) 2.171 5.957 ( -0.977 -0.977 -0.977) 1.692 5.957 ( -0.977 -0.977 -0.977) 1.692 5.992 ( -1.554 -1.554 -1.554) 2.691 5.992 ( -1.554 -1.554 -1.554) 2.691 6.078 ( 2.166 2.166 2.166) 3.751 6.111 ( 1.130 1.130 1.130) 1.956 6.163 ( -0.660 -0.660 -0.660) 1.143 6.163 ( -0.660 -0.660 -0.660) 1.143 6.231 ( 0.204 0.204 0.204) 0.353 6.302 ( -1.312 -1.312 -1.312) 2.272 6.307 ( -1.402 -1.402 -1.402) 2.429 6.307 ( -1.402 -1.402 -1.402) 2.429 6.432 ( 1.559 1.559 1.559) 2.700 6.502 ( 0.707 0.707 0.707) 1.225 6.509 ( -0.081 -0.081 -0.081) 0.140 6.509 ( -0.081 -0.081 -0.081) 0.140 6.549 ( 0.098 0.098 0.098) 0.170 6.587 ( -0.015 -0.015 -0.015) 0.026 6.594 ( -0.347 -0.347 -0.347) 0.600 6.594 ( -0.347 -0.347 -0.347) 0.600 6.842 ( 0.144 0.144 0.144) 0.249 6.842 ( 0.144 0.144 0.144) 0.249 6.849 ( -0.034 -0.034 -0.034) 0.059 6.881 ( -0.501 -0.501 -0.501) 0.867 6.886 ( -0.079 -0.079 -0.079) 0.137 6.886 ( -0.079 -0.079 -0.079) 0.137 6.890 ( 0.156 0.156 0.156) 0.270 6.890 ( 0.156 0.156 0.156) 0.270 6.901 ( 0.154 0.154 0.154) 0.267 6.901 ( 0.154 0.154 0.154) 0.267 6.914 ( -0.110 -0.110 -0.110) 0.190 6.914 ( -0.110 -0.110 -0.110) 0.190 6.917 ( 0.463 0.463 0.463) 0.802 6.928 ( 0.193 0.193 0.193) 0.334 6.928 ( 0.193 0.193 0.193) 0.334 6.974 ( -0.890 -0.890 -0.890) 1.542 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( -1.743 4.604 6.612) 8.243 0.757 ( 1.743 4.604 6.612) 8.243 0.838 ( -2.751 7.355 3.816) 8.731 0.838 ( 2.751 7.355 3.816) 8.731 1.017 ( -2.157 -5.071 -0.203) 5.514 1.017 ( 2.157 -5.071 -0.203) 5.514 1.045 ( -3.362 -1.440 -2.760) 4.582 1.045 ( 3.362 -1.440 -2.760) 4.582 1.109 ( -1.663 3.637 -0.732) 4.065 1.109 ( 1.663 3.637 -0.732) 4.065 1.149 ( -4.414 -0.977 1.219) 4.682 1.149 ( 4.414 -0.977 1.219) 4.682 1.211 ( -2.443 0.054 -0.552) 2.506 1.211 ( 2.443 0.054 -0.552) 2.506 1.232 ( -1.711 -0.859 -0.286) 1.936 1.232 ( 1.711 -0.859 -0.286) 1.936 1.264 ( -0.309 -0.607 0.007) 0.681 1.264 ( 0.309 -0.607 0.007) 0.681 1.272 ( -0.981 0.547 -1.188) 1.635 1.272 ( 0.981 0.547 -1.188) 1.635 1.330 ( -1.374 -1.063 1.696) 2.428 1.330 ( 1.374 -1.063 1.696) 2.428 1.344 ( -1.622 1.912 1.755) 3.060 1.344 ( 1.622 1.912 1.755) 3.060 1.372 ( -1.368 -0.830 -0.274) 1.624 1.372 ( 1.368 -0.830 -0.274) 1.624 1.431 ( -4.559 -0.937 -1.189) 4.804 1.431 ( 4.559 -0.937 -1.189) 4.804 1.440 ( -1.324 -1.150 -1.190) 2.119 1.440 ( 1.324 -1.150 -1.190) 2.119 1.466 ( -1.105 -1.219 -0.634) 1.763 1.466 ( 1.105 -1.219 -0.634) 1.763 1.497 ( -1.164 -0.521 -0.710) 1.459 1.497 ( 1.164 -0.521 -0.710) 1.459 1.514 ( -3.290 2.119 -0.825) 3.999 1.514 ( 3.290 2.119 -0.825) 3.999 1.541 ( -0.978 0.181 -1.024) 1.428 1.541 ( 0.978 0.181 -1.024) 1.428 1.608 ( -0.879 0.324 1.215) 1.534 1.608 ( 0.879 0.324 1.215) 1.534 1.628 ( -0.409 -0.276 0.238) 0.548 1.628 ( 0.409 -0.276 0.238) 0.548 1.661 ( -1.161 2.124 1.401) 2.797 1.661 ( 1.161 2.124 1.401) 2.797 1.686 ( -1.294 1.796 2.418) 3.278 1.686 ( 1.294 1.796 2.418) 3.278 1.718 ( -0.977 -1.171 0.968) 1.806 1.718 ( 0.977 -1.171 0.968) 1.806 1.750 ( -2.304 0.622 0.090) 2.388 1.750 ( 2.304 0.622 0.090) 2.388 1.780 ( -0.881 -2.198 -2.306) 3.306 1.780 ( 0.881 -2.198 -2.306) 3.306 1.804 ( -2.551 -0.557 -0.063) 2.612 1.804 ( 2.551 -0.557 -0.063) 2.612 1.887 ( -2.878 1.285 -1.191) 3.370 1.887 ( 2.878 1.285 -1.191) 3.370 1.898 ( -1.206 -1.242 -1.046) 2.023 1.898 ( 1.206 -1.242 -1.046) 2.023 1.957 ( -2.189 -1.734 2.700) 3.884 1.957 ( 2.189 -1.734 2.700) 3.884 2.001 ( -0.574 -1.876 -1.295) 2.351 2.001 ( 0.574 -1.876 -1.295) 2.351 2.019 ( -0.537 2.286 -3.341) 4.083 2.019 ( 0.537 2.286 -3.341) 4.083 2.060 ( -2.349 -2.701 -2.060) 4.130 2.060 ( 2.349 -2.701 -2.060) 4.130 2.118 ( -2.508 -3.079 -2.076) 4.481 2.118 ( 2.508 -3.079 -2.076) 4.481 2.182 ( -1.488 -0.241 -1.332) 2.012 2.182 ( 1.488 -0.241 -1.332) 2.012 2.236 ( -2.335 -2.058 1.136) 3.313 2.236 ( 2.335 -2.058 1.136) 3.313 2.263 ( -0.525 -0.297 -2.052) 2.139 2.263 ( 0.525 -0.297 -2.052) 2.139 2.296 ( -1.271 0.306 -0.443) 1.380 2.296 ( 1.271 0.306 -0.443) 1.380 2.341 ( -1.007 0.800 1.372) 1.881 2.341 ( 1.007 0.800 1.372) 1.881 2.371 ( -0.426 1.054 2.846) 3.065 2.371 ( 0.426 1.054 2.846) 3.065 2.406 ( -0.893 1.682 0.191) 1.914 2.406 ( 0.893 1.682 0.191) 1.914 2.417 ( -0.650 0.631 0.416) 0.997 2.417 ( 0.650 0.631 0.416) 0.997 2.679 ( -5.000 2.167 1.895) 5.770 2.679 ( 5.000 2.167 1.895) 5.770 2.795 ( -1.150 -0.214 -0.172) 1.182 2.795 ( 1.150 -0.214 -0.172) 1.182 2.973 ( -0.344 -2.816 -2.264) 3.630 2.973 ( 0.344 -2.816 -2.264) 3.630 3.073 ( -3.407 -3.646 -4.127) 6.476 3.073 ( 3.407 -3.646 -4.127) 6.476 3.326 ( -0.178 1.101 1.495) 1.866 3.326 ( 0.178 1.101 1.495) 1.866 3.352 ( -1.500 0.780 0.437) 1.746 3.352 ( 1.500 0.780 0.437) 1.746 4.174 ( -1.970 2.884 1.855) 3.954 4.174 ( 1.970 2.884 1.855) 3.954 4.209 ( -1.473 2.771 4.345) 5.360 4.209 ( 1.473 2.771 4.345) 5.360 4.262 ( -0.998 -0.460 -0.905) 1.423 4.262 ( 0.998 -0.460 -0.905) 1.423 4.338 ( -4.159 0.287 0.296) 4.180 4.338 ( 4.159 0.287 0.296) 4.180 4.481 ( -0.832 1.513 1.631) 2.375 4.481 ( 0.832 1.513 1.631) 2.375 4.562 ( -1.976 -0.181 -1.171) 2.304 4.562 ( 1.976 -0.181 -1.171) 2.304 4.614 ( -1.636 -0.914 1.338) 2.303 4.614 ( 1.636 -0.914 1.338) 2.303 4.642 ( -3.718 0.940 0.135) 3.837 4.642 ( 3.718 0.940 0.135) 3.837 4.668 ( -0.417 0.982 0.132) 1.075 4.668 ( 0.417 0.982 0.132) 1.075 4.714 ( -0.148 -0.677 -0.278) 0.747 4.714 ( 0.148 -0.677 -0.278) 0.747 4.741 ( -0.620 0.178 -1.207) 1.368 4.741 ( 0.620 0.178 -1.207) 1.368 4.762 ( -0.756 -2.325 -1.164) 2.707 4.762 ( 0.756 -2.325 -1.164) 2.707 4.818 ( -0.479 0.314 0.166) 0.597 4.818 ( 0.479 0.314 0.166) 0.597 4.851 ( -1.852 0.014 0.238) 1.867 4.851 ( 1.852 0.014 0.238) 1.867 4.886 ( -0.756 -1.132 -0.417) 1.424 4.886 ( 0.756 -1.132 -0.417) 1.424 4.891 ( -0.486 -0.521 -1.354) 1.530 4.891 ( 0.486 -0.521 -1.354) 1.530 4.936 ( -1.209 -0.620 0.033) 1.359 4.936 ( 1.209 -0.620 0.033) 1.359 4.978 ( -1.564 1.058 -0.483) 1.949 4.978 ( 1.564 1.058 -0.483) 1.949 5.001 ( -0.643 -0.344 -0.065) 0.732 5.001 ( 0.643 -0.344 -0.065) 0.732 5.021 ( -0.511 -0.982 0.589) 1.254 5.021 ( 0.511 -0.982 0.589) 1.254 5.042 ( -1.842 -0.682 -0.757) 2.104 5.042 ( 1.842 -0.682 -0.757) 2.104 5.056 ( -0.047 0.630 -0.434) 0.767 5.056 ( 0.047 0.630 -0.434) 0.767 5.080 ( -0.446 0.207 0.505) 0.705 5.080 ( 0.446 0.207 0.505) 0.705 5.105 ( -0.486 0.093 -0.366) 0.615 5.105 ( 0.486 0.093 -0.366) 0.615 5.139 ( -0.704 1.171 1.316) 1.897 5.139 ( 0.704 1.171 1.316) 1.897 5.153 ( -1.021 0.438 0.064) 1.113 5.153 ( 1.021 0.438 0.064) 1.113 5.164 ( -0.451 -0.561 0.163) 0.738 5.164 ( 0.451 -0.561 0.163) 0.738 5.194 ( -0.481 -0.821 -0.548) 1.098 5.194 ( 0.481 -0.821 -0.548) 1.098 5.238 ( -0.500 -0.251 -0.610) 0.828 5.238 ( 0.500 -0.251 -0.610) 0.828 5.253 ( -0.574 -0.829 -0.966) 1.397 5.253 ( 0.574 -0.829 -0.966) 1.397 5.317 ( -0.451 0.072 0.522) 0.694 5.317 ( 0.451 0.072 0.522) 0.694 5.332 ( -0.933 0.076 -0.272) 0.975 5.332 ( 0.933 0.076 -0.272) 0.975 5.531 ( -0.801 1.621 1.649) 2.447 5.531 ( 0.801 1.621 1.649) 2.447 5.561 ( -1.416 1.352 1.270) 2.334 5.561 ( 1.416 1.352 1.270) 2.334 5.613 ( -0.908 2.748 1.762) 3.389 5.613 ( 0.908 2.748 1.762) 3.389 5.661 ( -0.856 0.758 3.669) 3.843 5.661 ( 0.856 0.758 3.669) 3.843 5.698 ( -2.276 2.242 0.247) 3.204 5.698 ( 2.276 2.242 0.247) 3.204 5.761 ( -3.363 -0.511 -0.335) 3.418 5.761 ( 3.363 -0.511 -0.335) 3.418 5.777 ( -0.825 -0.749 0.593) 1.263 5.777 ( 0.825 -0.749 0.593) 1.263 5.824 ( -2.127 0.121 -1.556) 2.639 5.824 ( 2.127 0.121 -1.556) 2.639 5.838 ( -3.093 0.495 -0.810) 3.235 5.838 ( 3.093 0.495 -0.810) 3.235 5.898 ( -1.125 -3.016 -0.120) 3.221 5.898 ( 1.125 -3.016 -0.120) 3.221 5.953 ( -0.385 -0.558 -2.890) 2.969 5.953 ( 0.385 -0.558 -2.890) 2.969 5.974 ( -0.535 -2.560 -1.506) 3.018 5.974 ( 0.535 -2.560 -1.506) 3.018 6.128 ( -2.404 0.807 0.736) 2.640 6.128 ( 2.404 0.807 0.736) 2.640 6.140 ( -1.452 0.567 0.661) 1.693 6.140 ( 1.452 0.567 0.661) 1.693 6.261 ( -2.316 -0.980 -0.991) 2.703 6.261 ( 2.316 -0.980 -0.991) 2.703 6.289 ( -0.188 -1.527 -1.543) 2.179 6.289 ( 0.188 -1.527 -1.543) 2.179 6.472 ( -2.274 1.524 1.445) 3.096 6.472 ( 2.274 1.524 1.445) 3.096 6.514 ( -0.233 0.371 0.598) 0.742 6.514 ( 0.233 0.371 0.598) 0.742 6.572 ( -1.400 -0.423 -0.706) 1.624 6.572 ( 1.400 -0.423 -0.706) 1.624 6.590 ( -0.258 -0.724 -0.591) 0.970 6.590 ( 0.258 -0.724 -0.591) 0.970 6.844 ( -0.228 0.201 0.523) 0.605 6.844 ( 0.228 0.201 0.523) 0.605 6.861 ( -1.050 0.111 -0.197) 1.074 6.861 ( 1.050 0.111 -0.197) 1.074 6.885 ( -0.047 -0.135 -0.250) 0.288 6.885 ( 0.047 -0.135 -0.250) 0.288 6.894 ( -0.152 -0.340 -0.410) 0.554 6.894 ( 0.152 -0.340 -0.410) 0.554 6.900 ( -0.097 0.453 0.561) 0.727 6.900 ( 0.097 0.453 0.561) 0.727 6.912 ( -0.111 0.275 0.211) 0.364 6.912 ( 0.111 0.275 0.211) 0.364 6.927 ( -0.220 0.066 0.217) 0.317 6.927 ( 0.220 0.066 0.217) 0.317 6.949 ( -1.510 -0.565 -0.579) 1.713 6.949 ( 1.510 -0.565 -0.579) 1.713 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -1.990 -6.881 5.306) 8.914 0.880 ( 0.579 -6.815 5.306) 8.656 0.880 ( -0.579 6.815 5.306) 8.656 0.880 ( 1.990 6.881 5.306) 8.914 0.981 ( -1.469 -5.560 1.414) 5.922 0.981 ( 1.107 -5.539 1.414) 5.823 0.981 ( -1.107 5.539 1.414) 5.823 0.981 ( 1.469 5.560 1.414) 5.922 1.155 ( -3.168 -1.964 -0.583) 3.773 1.155 ( -1.028 -1.270 -0.583) 1.735 1.155 ( 1.028 1.270 -0.583) 1.735 1.155 ( 3.168 1.964 -0.583) 3.773 1.202 ( -2.698 -2.541 -2.812) 4.653 1.202 ( 2.689 -2.539 -2.812) 4.646 1.202 ( -2.689 2.539 -2.812) 4.646 1.202 ( 2.698 2.541 -2.812) 4.653 1.269 ( -0.624 -2.643 -0.441) 2.752 1.269 ( 0.523 -2.638 -0.441) 2.725 1.269 ( -0.523 2.638 -0.441) 2.725 1.269 ( 0.624 2.643 -0.441) 2.752 1.352 ( -0.837 -1.449 -0.391) 1.718 1.352 ( 0.138 -1.389 -0.391) 1.449 1.352 ( -0.138 1.389 -0.391) 1.449 1.352 ( 0.837 1.449 -0.391) 1.718 1.381 ( -1.750 -2.711 -1.225) 3.452 1.381 ( 1.218 -2.637 -1.225) 3.153 1.381 ( -1.218 2.637 -1.225) 3.153 1.381 ( 1.750 2.711 -1.225) 3.452 1.439 ( -1.574 -1.865 -1.824) 3.046 1.439 ( 1.178 -1.790 -1.824) 2.814 1.439 ( -1.178 1.790 -1.824) 2.814 1.439 ( 1.574 1.865 -1.824) 3.046 1.502 ( -1.084 -2.014 1.076) 2.527 1.502 ( 1.076 -2.013 1.076) 2.523 1.502 ( -1.076 2.013 1.076) 2.523 1.502 ( 1.084 2.014 1.076) 2.527 1.594 ( -4.667 -2.441 1.027) 5.366 1.594 ( 4.027 -2.138 1.027) 4.674 1.594 ( -4.027 2.138 1.027) 4.674 1.594 ( 4.667 2.441 1.027) 5.366 1.662 ( -1.829 -3.807 -0.620) 4.269 1.662 ( 1.822 -3.806 -0.620) 4.265 1.662 ( -1.822 3.806 -0.620) 4.265 1.662 ( 1.829 3.807 -0.620) 4.269 1.716 ( -0.816 -0.970 1.374) 1.869 1.716 ( -0.710 -0.949 1.374) 1.814 1.716 ( 0.710 0.949 1.374) 1.814 1.716 ( 0.816 0.970 1.374) 1.869 1.749 ( -0.849 -2.263 1.700) 2.955 1.749 ( 0.277 -2.228 1.700) 2.816 1.749 ( -0.277 2.228 1.700) 2.816 1.749 ( 0.849 2.263 1.700) 2.955 1.842 ( -2.468 -4.088 0.786) 4.839 1.842 ( 0.061 -3.897 0.786) 3.976 1.842 ( -0.061 3.897 0.786) 3.976 1.842 ( 2.468 4.088 0.786) 4.839 1.896 ( -2.287 -0.844 -0.443) 2.478 1.896 ( -2.088 0.703 -0.443) 2.247 1.896 ( 2.088 -0.703 -0.443) 2.247 1.896 ( 2.287 0.844 -0.443) 2.478 2.001 ( -0.416 -1.902 -2.496) 3.165 2.001 ( 0.350 -1.898 -2.496) 3.155 2.001 ( -0.350 1.898 -2.496) 3.155 2.001 ( 0.416 1.902 -2.496) 3.165 2.070 ( -1.915 -2.416 -1.999) 3.674 2.070 ( 1.725 -2.380 -1.999) 3.555 2.070 ( -1.725 2.380 -1.999) 3.555 2.070 ( 1.915 2.416 -1.999) 3.674 2.202 ( -2.439 -1.683 -2.079) 3.620 2.202 ( 1.213 -1.309 -2.079) 2.740 2.202 ( -1.213 1.309 -2.079) 2.740 2.202 ( 2.439 1.683 -2.079) 3.620 2.277 ( -1.510 -1.243 -0.858) 2.136 2.277 ( 0.091 -0.989 -0.858) 1.312 2.277 ( -0.091 0.989 -0.858) 1.312 2.277 ( 1.510 1.243 -0.858) 2.136 2.372 ( -1.715 -1.312 3.230) 3.885 2.372 ( 1.010 -1.114 3.230) 3.562 2.372 ( -1.010 1.114 3.230) 3.562 2.372 ( 1.715 1.312 3.230) 3.885 2.422 ( -0.574 -0.151 0.703) 0.920 2.422 ( -0.503 -0.061 0.703) 0.867 2.422 ( 0.503 0.061 0.703) 0.867 2.422 ( 0.574 0.151 0.703) 0.920 2.743 ( -4.035 -3.937 2.296) 6.088 2.743 ( 3.431 -3.791 2.296) 5.605 2.743 ( -3.431 3.791 2.296) 5.605 2.743 ( 4.035 3.937 2.296) 6.088 2.989 ( -3.495 -3.761 -5.051) 7.202 2.989 ( 3.486 -3.759 -5.051) 7.197 2.989 ( -3.486 3.759 -5.051) 7.197 2.989 ( 3.495 3.761 -5.051) 7.202 3.349 ( -0.727 -0.936 0.759) 1.408 3.349 ( 0.598 -0.913 0.759) 1.330 3.349 ( -0.598 0.913 0.759) 1.330 3.349 ( 0.727 0.936 0.759) 1.408 4.217 ( -2.233 -1.658 2.549) 3.772 4.217 ( 1.201 -1.365 2.549) 3.131 4.217 ( -1.201 1.365 2.549) 3.131 4.217 ( 2.233 1.658 2.549) 3.772 4.307 ( -3.061 -3.309 1.310) 4.694 4.307 ( 1.136 -2.988 1.310) 3.455 4.307 ( -1.136 2.988 1.310) 3.455 4.307 ( 3.061 3.309 1.310) 4.694 4.527 ( -1.725 -2.818 -0.749) 3.388 4.527 ( 0.280 -2.687 -0.749) 2.803 4.527 ( -0.280 2.687 -0.749) 2.803 4.527 ( 1.725 2.818 -0.749) 3.388 4.646 ( -0.245 -3.349 1.036) 3.514 4.646 ( 0.090 -3.347 1.036) 3.505 4.646 ( -0.090 3.347 1.036) 3.505 4.646 ( 0.245 3.349 1.036) 3.514 4.680 ( -2.245 -2.101 -0.275) 3.087 4.680 ( 2.183 -2.085 -0.275) 3.031 4.680 ( -2.183 2.085 -0.275) 3.031 4.680 ( 2.245 2.101 -0.275) 3.087 4.733 ( -0.735 -0.804 -0.883) 1.402 4.733 ( 0.348 -0.736 -0.883) 1.201 4.733 ( -0.348 0.736 -0.883) 1.201 4.733 ( 0.735 0.804 -0.883) 1.402 4.842 ( -1.274 -1.158 1.078) 2.032 4.842 ( 0.571 -1.009 1.078) 1.583 4.842 ( -0.571 1.009 1.078) 1.583 4.842 ( 1.274 1.158 1.078) 2.032 4.880 ( -0.296 -0.556 -1.256) 1.405 4.880 ( 0.271 -0.553 -1.256) 1.399 4.880 ( -0.271 0.553 -1.256) 1.399 4.880 ( 0.296 0.556 -1.256) 1.405 4.950 ( -1.234 -2.224 -1.772) 3.100 4.950 ( 0.660 -2.162 -1.772) 2.873 4.950 ( -0.660 2.162 -1.772) 2.873 4.950 ( 1.234 2.224 -1.772) 3.100 5.013 ( -1.208 -0.576 0.979) 1.658 5.013 ( -0.651 -0.271 0.979) 1.206 5.013 ( 0.651 0.271 0.979) 1.206 5.013 ( 1.208 0.576 0.979) 1.658 5.042 ( -0.635 -0.965 -0.990) 1.521 5.042 ( 0.633 -0.965 -0.990) 1.520 5.042 ( -0.633 0.965 -0.990) 1.520 5.042 ( 0.635 0.965 -0.990) 1.521 5.096 ( -0.554 -1.127 0.955) 1.577 5.096 ( 0.173 -1.096 0.955) 1.463 5.096 ( -0.173 1.096 0.955) 1.463 5.096 ( 0.554 1.127 0.955) 1.577 5.153 ( -0.695 -0.440 0.286) 0.871 5.153 ( 0.449 -0.351 0.286) 0.638 5.153 ( -0.449 0.351 0.286) 0.638 5.153 ( 0.695 0.440 0.286) 0.871 5.177 ( -0.845 -0.923 0.323) 1.292 5.177 ( 0.154 -0.824 0.323) 0.898 5.177 ( -0.154 0.824 0.323) 0.898 5.177 ( 0.845 0.923 0.323) 1.292 5.238 ( -0.535 -0.478 -1.274) 1.462 5.238 ( 0.498 -0.468 -1.274) 1.446 5.238 ( -0.498 0.468 -1.274) 1.446 5.238 ( 0.535 0.478 -1.274) 1.462 5.326 ( -0.364 -0.589 -0.020) 0.693 5.326 ( 0.327 -0.584 -0.020) 0.670 5.326 ( -0.327 0.584 -0.020) 0.670 5.326 ( 0.364 0.589 -0.020) 0.693 5.560 ( -0.785 -1.261 2.636) 3.026 5.560 ( 0.231 -1.204 2.636) 2.907 5.560 ( -0.231 1.204 2.636) 2.907 5.560 ( 0.785 1.261 2.636) 3.026 5.664 ( -2.467 -1.549 1.347) 3.210 5.664 ( 1.316 -1.145 1.347) 2.204 5.664 ( -1.316 1.145 1.347) 2.204 5.664 ( 2.467 1.549 1.347) 3.210 5.742 ( -2.092 -1.277 -0.149) 2.455 5.742 ( 2.089 -1.276 -0.149) 2.453 5.742 ( -2.089 1.276 -0.149) 2.453 5.742 ( 2.092 1.277 -0.149) 2.455 5.798 ( -1.014 -3.240 0.114) 3.397 5.798 ( 1.002 -3.239 0.114) 3.392 5.798 ( -1.002 3.239 0.114) 3.392 5.798 ( 1.014 3.240 0.114) 3.397 5.849 ( -3.038 -1.587 -0.509) 3.465 5.849 ( -0.671 -0.567 -0.509) 1.015 5.849 ( 0.671 0.567 -0.509) 1.015 5.849 ( 3.038 1.587 -0.509) 3.465 5.943 ( -1.361 -0.432 -2.528) 2.903 5.943 ( -1.284 0.369 -2.528) 2.859 5.943 ( 1.284 -0.369 -2.528) 2.859 5.943 ( 1.361 0.432 -2.528) 2.903 6.143 ( -0.525 -0.448 1.053) 1.259 6.143 ( 0.406 -0.416 1.053) 1.203 6.143 ( -0.406 0.416 1.053) 1.203 6.143 ( 0.525 0.448 1.053) 1.259 6.258 ( -1.007 -1.012 -1.560) 2.114 6.258 ( 0.949 -0.998 -1.560) 2.081 6.258 ( -0.949 0.998 -1.560) 2.081 6.258 ( 1.007 1.012 -1.560) 2.114 6.505 ( -1.486 -1.381 1.459) 2.499 6.505 ( 1.389 -1.355 1.459) 2.427 6.505 ( -1.389 1.355 1.459) 2.427 6.505 ( 1.486 1.381 1.459) 2.499 6.574 ( -0.752 -0.690 -1.061) 1.472 6.574 ( 0.096 -0.580 -1.061) 1.213 6.574 ( -0.096 0.580 -1.061) 1.213 6.574 ( 0.752 0.690 -1.061) 1.472 6.855 ( -0.483 -0.678 0.433) 0.938 6.855 ( 0.483 -0.678 0.433) 0.938 6.855 ( -0.483 0.678 0.433) 0.938 6.855 ( 0.483 0.678 0.433) 0.938 6.885 ( -0.173 -0.227 -0.396) 0.488 6.885 ( -0.092 -0.215 -0.396) 0.460 6.885 ( 0.092 0.215 -0.396) 0.460 6.885 ( 0.173 0.227 -0.396) 0.488 6.912 ( -0.247 -0.396 0.354) 0.586 6.912 ( 0.090 -0.379 0.354) 0.527 6.912 ( -0.090 0.379 0.354) 0.527 6.912 ( 0.247 0.396 0.354) 0.586 6.935 ( -0.650 -0.768 -0.341) 1.062 6.935 ( 0.638 -0.765 -0.341) 1.053 6.935 ( -0.638 0.765 -0.341) 1.053 6.935 ( 0.650 0.768 -0.341) 1.062 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.276 ( -0.000 -0.000 -0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.703 ( -0.000 -0.000 -0.000) 0.000 1.703 ( -0.000 -0.000 -0.000) 0.000 1.703 ( -0.000 -0.000 -0.000) 0.000 1.703 ( -0.000 -0.000 -0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.856 ( -0.000 -0.000 -0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.859 ( -0.000 -0.000 -0.000) 0.000 1.859 ( -0.000 -0.000 -0.000) 0.000 1.859 ( -0.000 -0.000 -0.000) 0.000 1.859 ( -0.000 -0.000 -0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.912 ( -0.000 -0.000 -0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.690 ( -0.000 -0.000 -0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.693 ( -0.000 -0.000 -0.000) 0.000 4.693 ( -0.000 -0.000 -0.000) 0.000 4.693 ( -0.000 -0.000 -0.000) 0.000 4.693 ( -0.000 -0.000 -0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 4.912 ( 0.000 0.000 0.000) 0.000 4.912 ( -0.000 -0.000 -0.000) 0.000 4.912 ( 0.000 0.000 0.000) 0.000 4.912 ( 0.000 0.000 0.000) 0.000 5.016 ( 0.000 0.000 0.000) 0.000 5.016 ( 0.000 0.000 0.000) 0.000 5.016 ( 0.000 0.000 0.000) 0.000 5.016 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.127 ( -0.000 -0.000 -0.000) 0.000 5.127 ( -0.000 -0.000 -0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.184 ( 0.000 0.000 0.000) 0.000 5.184 ( 0.000 0.000 0.000) 0.000 5.184 ( 0.000 0.000 0.000) 0.000 5.184 ( 0.000 0.000 0.000) 0.000 5.223 ( 0.000 0.000 0.000) 0.000 5.223 ( 0.000 0.000 0.000) 0.000 5.223 ( 0.000 0.000 0.000) 0.000 5.223 ( 0.000 0.000 0.000) 0.000 5.327 ( 0.000 0.000 0.000) 0.000 5.327 ( 0.000 0.000 0.000) 0.000 5.327 ( 0.000 0.000 0.000) 0.000 5.327 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 5.675 ( 0.000 0.000 0.000) 0.000 5.675 ( 0.000 0.000 0.000) 0.000 5.675 ( 0.000 0.000 0.000) 0.000 5.675 ( 0.000 0.000 0.000) 0.000 5.755 ( 0.000 0.000 0.000) 0.000 5.755 ( 0.000 0.000 0.000) 0.000 5.755 ( 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 5.793 ( 0.000 0.000 0.000) 0.000 5.793 ( 0.000 0.000 0.000) 0.000 5.793 ( 0.000 0.000 0.000) 0.000 5.845 ( 0.000 0.000 0.000) 0.000 5.845 ( 0.000 0.000 0.000) 0.000 5.845 ( 0.000 0.000 0.000) 0.000 5.845 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 6.161 ( -0.000 -0.000 -0.000) 0.000 6.161 ( 0.000 0.000 0.000) 0.000 6.161 ( 0.000 0.000 0.000) 0.000 6.161 ( 0.000 0.000 0.000) 0.000 6.235 ( 0.000 0.000 0.000) 0.000 6.235 ( 0.000 0.000 0.000) 0.000 6.235 ( 0.000 0.000 0.000) 0.000 6.235 ( 0.000 0.000 0.000) 0.000 6.532 ( 0.000 0.000 0.000) 0.000 6.532 ( 0.000 0.000 0.000) 0.000 6.532 ( 0.000 0.000 0.000) 0.000 6.532 ( 0.000 0.000 0.000) 0.000 6.552 ( -0.000 -0.000 -0.000) 0.000 6.552 ( 0.000 0.000 0.000) 0.000 6.552 ( 0.000 0.000 0.000) 0.000 6.552 ( 0.000 0.000 0.000) 0.000 6.862 ( 0.000 0.000 0.000) 0.000 6.862 ( 0.000 0.000 0.000) 0.000 6.862 ( 0.000 0.000 0.000) 0.000 6.862 ( 0.000 0.000 0.000) 0.000 6.879 ( 0.000 0.000 0.000) 0.000 6.879 ( 0.000 0.000 0.000) 0.000 6.879 ( 0.000 0.000 0.000) 0.000 6.879 ( 0.000 0.000 0.000) 0.000 6.919 ( 0.000 0.000 0.000) 0.000 6.919 ( 0.000 0.000 0.000) 0.000 6.919 ( 0.000 0.000 0.000) 0.000 6.919 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 130.909 130.909 130.909 0.000 0.000 0.000 3/13824 20.0 32.482 32.482 32.482 0.000 0.000 0.000 3/13824 30.0 17.241 17.241 17.241 0.000 0.000 -0.000 3/13824 40.0 11.538 11.538 11.538 0.000 0.000 -0.000 3/13824 50.0 8.526 8.526 8.526 0.000 0.000 -0.000 3/13824 60.0 6.686 6.686 6.686 0.000 0.000 -0.000 3/13824 70.0 5.469 5.469 5.469 0.000 0.000 -0.000 3/13824 80.0 4.616 4.616 4.616 0.000 0.000 -0.000 3/13824 90.0 3.990 3.990 3.990 0.000 0.000 -0.000 3/13824 100.0 3.514 3.514 3.514 0.000 0.000 -0.000 3/13824 110.0 3.141 3.141 3.141 0.000 0.000 -0.000 3/13824 120.0 2.841 2.841 2.841 0.000 0.000 -0.000 3/13824 130.0 2.594 2.594 2.594 0.000 0.000 -0.000 3/13824 140.0 2.388 2.388 2.388 0.000 0.000 -0.000 3/13824 150.0 2.212 2.212 2.212 0.000 0.000 -0.000 3/13824 160.0 2.062 2.062 2.062 0.000 0.000 -0.000 3/13824 170.0 1.931 1.931 1.931 0.000 0.000 -0.000 3/13824 180.0 1.816 1.816 1.816 0.000 0.000 -0.000 3/13824 190.0 1.714 1.714 1.714 0.000 0.000 -0.000 3/13824 200.0 1.624 1.624 1.624 0.000 0.000 -0.000 3/13824 210.0 1.543 1.543 1.543 0.000 0.000 -0.000 3/13824 220.0 1.469 1.469 1.469 0.000 0.000 -0.000 3/13824 230.0 1.403 1.403 1.403 0.000 0.000 -0.000 3/13824 240.0 1.342 1.342 1.342 0.000 0.000 -0.000 3/13824 250.0 1.286 1.286 1.286 0.000 0.000 -0.000 3/13824 260.0 1.235 1.235 1.235 0.000 0.000 -0.000 3/13824 270.0 1.188 1.188 1.188 0.000 0.000 -0.000 3/13824 280.0 1.145 1.145 1.145 0.000 0.000 -0.000 3/13824 290.0 1.104 1.104 1.104 0.000 0.000 -0.000 3/13824 300.0 1.066 1.066 1.066 0.000 0.000 -0.000 3/13824 310.0 1.031 1.031 1.031 0.000 0.000 -0.000 3/13824 320.0 0.998 0.998 0.998 0.000 0.000 -0.000 3/13824 330.0 0.968 0.968 0.968 0.000 0.000 -0.000 3/13824 340.0 0.939 0.939 0.939 0.000 0.000 -0.000 3/13824 350.0 0.911 0.911 0.911 0.000 0.000 -0.000 3/13824 360.0 0.886 0.886 0.886 0.000 0.000 -0.000 3/13824 370.0 0.862 0.862 0.862 0.000 0.000 -0.000 3/13824 380.0 0.839 0.839 0.839 0.000 0.000 -0.000 3/13824 390.0 0.817 0.817 0.817 0.000 0.000 -0.000 3/13824 400.0 0.796 0.796 0.796 0.000 0.000 -0.000 3/13824 410.0 0.777 0.777 0.777 0.000 0.000 -0.000 3/13824 420.0 0.758 0.758 0.758 0.000 0.000 -0.000 3/13824 430.0 0.740 0.740 0.740 0.000 0.000 -0.000 3/13824 440.0 0.723 0.723 0.723 0.000 0.000 -0.000 3/13824 450.0 0.707 0.707 0.707 0.000 0.000 -0.000 3/13824 460.0 0.691 0.691 0.691 0.000 0.000 -0.000 3/13824 470.0 0.677 0.677 0.677 0.000 0.000 -0.000 3/13824 480.0 0.662 0.662 0.662 0.000 0.000 -0.000 3/13824 490.0 0.649 0.649 0.649 0.000 0.000 -0.000 3/13824 500.0 0.636 0.636 0.636 0.000 0.000 -0.000 3/13824 510.0 0.623 0.623 0.623 0.000 0.000 -0.000 3/13824 520.0 0.611 0.611 0.611 0.000 0.000 -0.000 3/13824 530.0 0.600 0.600 0.600 0.000 0.000 -0.000 3/13824 540.0 0.588 0.588 0.588 0.000 0.000 -0.000 3/13824 550.0 0.578 0.578 0.578 0.000 0.000 -0.000 3/13824 560.0 0.567 0.567 0.567 0.000 0.000 -0.000 3/13824 570.0 0.557 0.557 0.557 0.000 0.000 -0.000 3/13824 580.0 0.548 0.548 0.548 0.000 0.000 -0.000 3/13824 590.0 0.538 0.538 0.538 0.000 0.000 -0.000 3/13824 600.0 0.529 0.529 0.529 0.000 0.000 -0.000 3/13824 610.0 0.521 0.521 0.521 0.000 0.000 -0.000 3/13824 620.0 0.512 0.512 0.512 0.000 0.000 -0.000 3/13824 630.0 0.504 0.504 0.504 0.000 0.000 -0.000 3/13824 640.0 0.496 0.496 0.496 0.000 0.000 -0.000 3/13824 650.0 0.489 0.489 0.489 0.000 0.000 -0.000 3/13824 660.0 0.481 0.481 0.481 0.000 0.000 -0.000 3/13824 670.0 0.474 0.474 0.474 0.000 0.000 -0.000 3/13824 680.0 0.467 0.467 0.467 0.000 0.000 -0.000 3/13824 690.0 0.460 0.460 0.460 0.000 0.000 -0.000 3/13824 700.0 0.454 0.454 0.454 0.000 0.000 -0.000 3/13824 710.0 0.447 0.447 0.447 0.000 0.000 -0.000 3/13824 720.0 0.441 0.441 0.441 0.000 0.000 -0.000 3/13824 730.0 0.435 0.435 0.435 0.000 0.000 -0.000 3/13824 740.0 0.429 0.429 0.429 0.000 0.000 -0.000 3/13824 750.0 0.423 0.423 0.423 0.000 0.000 -0.000 3/13824 760.0 0.418 0.418 0.418 0.000 0.000 -0.000 3/13824 770.0 0.412 0.412 0.412 0.000 0.000 -0.000 3/13824 780.0 0.407 0.407 0.407 0.000 0.000 -0.000 3/13824 790.0 0.402 0.402 0.402 0.000 0.000 -0.000 3/13824 800.0 0.397 0.397 0.397 0.000 0.000 -0.000 3/13824 810.0 0.392 0.392 0.392 0.000 0.000 -0.000 3/13824 820.0 0.387 0.387 0.387 0.000 0.000 -0.000 3/13824 830.0 0.383 0.383 0.383 0.000 0.000 -0.000 3/13824 840.0 0.378 0.378 0.378 0.000 0.000 -0.000 3/13824 850.0 0.374 0.374 0.374 0.000 0.000 -0.000 3/13824 860.0 0.369 0.369 0.369 0.000 0.000 -0.000 3/13824 870.0 0.365 0.365 0.365 0.000 0.000 -0.000 3/13824 880.0 0.361 0.361 0.361 0.000 0.000 -0.000 3/13824 890.0 0.357 0.357 0.357 0.000 0.000 -0.000 3/13824 900.0 0.353 0.353 0.353 0.000 0.000 -0.000 3/13824 910.0 0.349 0.349 0.349 0.000 0.000 -0.000 3/13824 920.0 0.345 0.345 0.345 0.000 0.000 -0.000 3/13824 930.0 0.341 0.341 0.341 0.000 0.000 -0.000 3/13824 940.0 0.338 0.338 0.338 0.000 0.000 -0.000 3/13824 950.0 0.334 0.334 0.334 0.000 0.000 -0.000 3/13824 960.0 0.331 0.331 0.331 0.000 0.000 -0.000 3/13824 970.0 0.327 0.327 0.327 0.000 0.000 -0.000 3/13824 980.0 0.324 0.324 0.324 0.000 0.000 -0.000 3/13824 990.0 0.321 0.321 0.321 0.000 0.000 -0.000 3/13824 1000.0 0.318 0.318 0.318 0.000 0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:56:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|