----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:33:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.067420350000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.067420350000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.067420350000001 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 4 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *5 Ge 0.70260511689324 0.70260511689324 0.70260511689324 72.640 6 Ge 0.79739488310676 0.29739488310676 0.20260511689324 72.640 7 Ge 0.20260511689324 0.79739488310676 0.29739488310676 72.640 8 Ge 0.29739488310676 0.20260511689324 0.79739488310676 72.640 *9 Ge 0.20687151623156 0.92587841070017 0.44277579200678 72.640 10 Ge 0.44277579200678 0.20687151623156 0.92587841070017 72.640 11 Ge 0.92587841070017 0.44277579200678 0.20687151623156 72.640 12 Ge 0.57412158929983 0.55722420799322 0.70687151623155 72.640 13 Ge 0.94277579200678 0.29312848376845 0.07412158929982 72.640 14 Ge 0.07412158929982 0.94277579200678 0.29312848376845 72.640 15 Ge 0.05722420799322 0.79312848376845 0.42587841070018 72.640 16 Ge 0.55722420799322 0.70687151623155 0.57412158929983 72.640 17 Ge 0.42587841070018 0.05722420799322 0.79312848376845 72.640 18 Ge 0.70260511689324 0.79739488310676 0.20260511689324 72.640 19 Ge 0.79312848376845 0.42587841070018 0.05722420799322 72.640 20 Ge 0.29312848376845 0.07412158929982 0.94277579200678 72.640 21 Ge 0.79312848376845 0.07412158929982 0.55722420799322 72.640 22 Ge 0.55722420799322 0.79312848376845 0.07412158929982 72.640 23 Ge 0.07412158929982 0.55722420799322 0.79312848376845 72.640 24 Ge 0.42587841070018 0.44277579200678 0.29312848376845 72.640 25 Ge 0.05722420799322 0.70687151623155 0.92587841070017 72.640 26 Ge 0.92587841070017 0.05722420799322 0.70687151623155 72.640 27 Ge 0.94277579200678 0.20687151623156 0.57412158929983 72.640 28 Ge 0.44277579200678 0.29312848376845 0.42587841070018 72.640 29 Ge 0.57412158929983 0.94277579200678 0.20687151623156 72.640 30 Ge 0.29312848376845 0.42587841070018 0.44277579200678 72.640 31 Ge 0.20687151623156 0.57412158929983 0.94277579200678 72.640 32 Ge 0.70687151623155 0.92587841070017 0.05722420799322 72.640 33 Ge 0.79739488310676 0.20260511689324 0.70260511689324 72.640 34 Ge 0.20260511689324 0.70260511689324 0.79739488310676 72.640 35 Ge 0.70687151623155 0.57412158929983 0.55722420799322 72.640 36 Ge 0.29739488310676 0.29739488310676 0.29739488310676 72.640 *37 Rb 0.81399215081872 0.45838247123958 0.77470216806023 85.468 38 Rb 0.77470216806023 0.81399215081872 0.45838247123958 85.468 39 Rb 0.18600784918128 0.95838247123958 0.72529783193977 85.468 40 Rb 0.68600784918128 0.54161752876042 0.27470216806023 85.468 41 Rb 0.72529783193977 0.18600784918128 0.95838247123958 85.468 42 Rb 0.54161752876042 0.27470216806023 0.68600784918128 85.468 43 Rb 0.95838247123958 0.72529783193977 0.18600784918128 85.468 44 Rb 0.45838247123958 0.77470216806023 0.81399215081872 85.468 45 Rb 0.95838247123958 0.77470216806023 0.68600784918128 85.468 46 Rb 0.68600784918128 0.95838247123958 0.77470216806023 85.468 47 Rb 0.77470216806023 0.68600784918128 0.95838247123958 85.468 48 Rb 0.72529783193977 0.31399215081872 0.45838247123958 85.468 49 Rb 0.27470216806023 0.68600784918128 0.54161752876042 85.468 50 Rb 0.22529783193977 0.18600784918128 0.54161752876042 85.468 51 Rb 0.81399215081872 0.04161752876042 0.27470216806023 85.468 52 Rb 0.31399215081872 0.45838247123958 0.72529783193977 85.468 53 Rb 0.27470216806023 0.81399215081872 0.04161752876042 85.468 54 Rb 0.45838247123958 0.72529783193977 0.31399215081872 85.468 55 Rb 0.04161752876042 0.27470216806023 0.81399215081872 85.468 56 Rb 0.54161752876042 0.22529783193977 0.18600784918128 85.468 *57 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 58 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 59 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 60 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 61 Rb 0.22529783193977 0.31399215081872 0.04161752876042 85.468 62 Rb 0.31399215081872 0.04161752876042 0.22529783193977 85.468 63 Rb 0.04161752876042 0.22529783193977 0.31399215081872 85.468 64 Rb 0.18600784918128 0.54161752876042 0.22529783193977 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.067420350000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.067420350000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.067420350000001 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 2 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 4 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 4 *5 Ge 0.70260511689324 0.70260511689324 0.70260511689324 72.640 > 5 6 Ge 0.79739488310676 0.29739488310676 0.20260511689324 72.640 > 6 7 Ge 0.20260511689324 0.79739488310676 0.29739488310676 72.640 > 7 8 Ge 0.29739488310676 0.20260511689324 0.79739488310676 72.640 > 8 *9 Ge 0.20687151623156 0.92587841070017 0.44277579200678 72.640 > 9 10 Ge 0.44277579200678 0.20687151623156 0.92587841070017 72.640 > 10 11 Ge 0.92587841070017 0.44277579200678 0.20687151623156 72.640 > 11 12 Ge 0.57412158929983 0.55722420799322 0.70687151623155 72.640 > 12 13 Ge 0.94277579200678 0.29312848376845 0.07412158929982 72.640 > 13 14 Ge 0.07412158929982 0.94277579200678 0.29312848376845 72.640 > 14 15 Ge 0.05722420799322 0.79312848376845 0.42587841070018 72.640 > 15 16 Ge 0.55722420799322 0.70687151623155 0.57412158929983 72.640 > 16 17 Ge 0.42587841070018 0.05722420799322 0.79312848376845 72.640 > 17 18 Ge 0.70260511689324 0.79739488310676 0.20260511689324 72.640 > 18 19 Ge 0.79312848376845 0.42587841070018 0.05722420799322 72.640 > 19 20 Ge 0.29312848376845 0.07412158929982 0.94277579200678 72.640 > 20 21 Ge 0.79312848376845 0.07412158929982 0.55722420799322 72.640 > 21 22 Ge 0.55722420799322 0.79312848376845 0.07412158929982 72.640 > 22 23 Ge 0.07412158929982 0.55722420799322 0.79312848376845 72.640 > 23 24 Ge 0.42587841070018 0.44277579200678 0.29312848376845 72.640 > 24 25 Ge 0.05722420799322 0.70687151623155 0.92587841070017 72.640 > 25 26 Ge 0.92587841070017 0.05722420799322 0.70687151623155 72.640 > 26 27 Ge 0.94277579200678 0.20687151623156 0.57412158929983 72.640 > 27 28 Ge 0.44277579200678 0.29312848376845 0.42587841070018 72.640 > 28 29 Ge 0.57412158929983 0.94277579200678 0.20687151623156 72.640 > 29 30 Ge 0.29312848376845 0.42587841070018 0.44277579200678 72.640 > 30 31 Ge 0.20687151623156 0.57412158929983 0.94277579200678 72.640 > 31 32 Ge 0.70687151623155 0.92587841070017 0.05722420799322 72.640 > 32 33 Ge 0.79739488310676 0.20260511689324 0.70260511689324 72.640 > 33 34 Ge 0.20260511689324 0.70260511689324 0.79739488310676 72.640 > 34 35 Ge 0.70687151623155 0.57412158929983 0.55722420799322 72.640 > 35 36 Ge 0.29739488310676 0.29739488310676 0.29739488310676 72.640 > 36 *37 Rb 0.81399215081872 0.45838247123958 0.77470216806023 85.468 > 37 38 Rb 0.77470216806023 0.81399215081872 0.45838247123958 85.468 > 38 39 Rb 0.18600784918128 0.95838247123958 0.72529783193977 85.468 > 39 40 Rb 0.68600784918128 0.54161752876042 0.27470216806023 85.468 > 40 41 Rb 0.72529783193977 0.18600784918128 0.95838247123958 85.468 > 41 42 Rb 0.54161752876042 0.27470216806023 0.68600784918128 85.468 > 42 43 Rb 0.95838247123958 0.72529783193977 0.18600784918128 85.468 > 43 44 Rb 0.45838247123958 0.77470216806023 0.81399215081872 85.468 > 44 45 Rb 0.95838247123958 0.77470216806023 0.68600784918128 85.468 > 45 46 Rb 0.68600784918128 0.95838247123958 0.77470216806023 85.468 > 46 47 Rb 0.77470216806023 0.68600784918128 0.95838247123958 85.468 > 47 48 Rb 0.72529783193977 0.31399215081872 0.45838247123958 85.468 > 48 49 Rb 0.27470216806023 0.68600784918128 0.54161752876042 85.468 > 49 50 Rb 0.22529783193977 0.18600784918128 0.54161752876042 85.468 > 50 51 Rb 0.81399215081872 0.04161752876042 0.27470216806023 85.468 > 51 52 Rb 0.31399215081872 0.45838247123958 0.72529783193977 85.468 > 52 53 Rb 0.27470216806023 0.81399215081872 0.04161752876042 85.468 > 53 54 Rb 0.45838247123958 0.72529783193977 0.31399215081872 85.468 > 54 55 Rb 0.04161752876042 0.27470216806023 0.81399215081872 85.468 > 55 56 Rb 0.54161752876042 0.22529783193977 0.18600784918128 85.468 > 56 *57 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 57 58 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 58 59 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 59 60 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 60 61 Rb 0.22529783193977 0.31399215081872 0.04161752876042 85.468 > 61 62 Rb 0.31399215081872 0.04161752876042 0.22529783193977 85.468 > 62 63 Rb 0.04161752876042 0.22529783193977 0.31399215081872 85.468 > 63 64 Rb 0.18600784918128 0.54161752876042 0.22529783193977 85.468 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.067420350000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.067420350000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.067420350000001 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 2 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 4 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 4 *5 Ge 0.70260511689324 0.70260511689324 0.70260511689324 72.640 > 5 6 Ge 0.79739488310676 0.29739488310676 0.20260511689324 72.640 > 6 7 Ge 0.20260511689324 0.79739488310676 0.29739488310676 72.640 > 7 8 Ge 0.29739488310676 0.20260511689324 0.79739488310676 72.640 > 8 *9 Ge 0.20687151623156 0.92587841070017 0.44277579200678 72.640 > 9 10 Ge 0.44277579200678 0.20687151623156 0.92587841070017 72.640 > 10 11 Ge 0.92587841070017 0.44277579200678 0.20687151623156 72.640 > 11 12 Ge 0.57412158929983 0.55722420799322 0.70687151623155 72.640 > 12 13 Ge 0.94277579200678 0.29312848376845 0.07412158929982 72.640 > 13 14 Ge 0.07412158929982 0.94277579200678 0.29312848376845 72.640 > 14 15 Ge 0.05722420799322 0.79312848376845 0.42587841070018 72.640 > 15 16 Ge 0.55722420799322 0.70687151623155 0.57412158929983 72.640 > 16 17 Ge 0.42587841070018 0.05722420799322 0.79312848376845 72.640 > 17 18 Ge 0.70260511689324 0.79739488310676 0.20260511689324 72.640 > 18 19 Ge 0.79312848376845 0.42587841070018 0.05722420799322 72.640 > 19 20 Ge 0.29312848376845 0.07412158929982 0.94277579200678 72.640 > 20 21 Ge 0.79312848376845 0.07412158929982 0.55722420799322 72.640 > 21 22 Ge 0.55722420799322 0.79312848376845 0.07412158929982 72.640 > 22 23 Ge 0.07412158929982 0.55722420799322 0.79312848376845 72.640 > 23 24 Ge 0.42587841070018 0.44277579200678 0.29312848376845 72.640 > 24 25 Ge 0.05722420799322 0.70687151623155 0.92587841070017 72.640 > 25 26 Ge 0.92587841070017 0.05722420799322 0.70687151623155 72.640 > 26 27 Ge 0.94277579200678 0.20687151623156 0.57412158929983 72.640 > 27 28 Ge 0.44277579200678 0.29312848376845 0.42587841070018 72.640 > 28 29 Ge 0.57412158929983 0.94277579200678 0.20687151623156 72.640 > 29 30 Ge 0.29312848376845 0.42587841070018 0.44277579200678 72.640 > 30 31 Ge 0.20687151623156 0.57412158929983 0.94277579200678 72.640 > 31 32 Ge 0.70687151623155 0.92587841070017 0.05722420799322 72.640 > 32 33 Ge 0.79739488310676 0.20260511689324 0.70260511689324 72.640 > 33 34 Ge 0.20260511689324 0.70260511689324 0.79739488310676 72.640 > 34 35 Ge 0.70687151623155 0.57412158929983 0.55722420799322 72.640 > 35 36 Ge 0.29739488310676 0.29739488310676 0.29739488310676 72.640 > 36 *37 Rb 0.81399215081872 0.45838247123958 0.77470216806023 85.468 > 37 38 Rb 0.77470216806023 0.81399215081872 0.45838247123958 85.468 > 38 39 Rb 0.18600784918128 0.95838247123958 0.72529783193977 85.468 > 39 40 Rb 0.68600784918128 0.54161752876042 0.27470216806023 85.468 > 40 41 Rb 0.72529783193977 0.18600784918128 0.95838247123958 85.468 > 41 42 Rb 0.54161752876042 0.27470216806023 0.68600784918128 85.468 > 42 43 Rb 0.95838247123958 0.72529783193977 0.18600784918128 85.468 > 43 44 Rb 0.45838247123958 0.77470216806023 0.81399215081872 85.468 > 44 45 Rb 0.95838247123958 0.77470216806023 0.68600784918128 85.468 > 45 46 Rb 0.68600784918128 0.95838247123958 0.77470216806023 85.468 > 46 47 Rb 0.77470216806023 0.68600784918128 0.95838247123958 85.468 > 47 48 Rb 0.72529783193977 0.31399215081872 0.45838247123958 85.468 > 48 49 Rb 0.27470216806023 0.68600784918128 0.54161752876042 85.468 > 49 50 Rb 0.22529783193977 0.18600784918128 0.54161752876042 85.468 > 50 51 Rb 0.81399215081872 0.04161752876042 0.27470216806023 85.468 > 51 52 Rb 0.31399215081872 0.45838247123958 0.72529783193977 85.468 > 52 53 Rb 0.27470216806023 0.81399215081872 0.04161752876042 85.468 > 53 54 Rb 0.45838247123958 0.72529783193977 0.31399215081872 85.468 > 54 55 Rb 0.04161752876042 0.27470216806023 0.81399215081872 85.468 > 55 56 Rb 0.54161752876042 0.22529783193977 0.18600784918128 85.468 > 56 *57 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 57 58 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 58 59 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 59 60 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 60 61 Rb 0.22529783193977 0.31399215081872 0.04161752876042 85.468 > 61 62 Rb 0.31399215081872 0.04161752876042 0.22529783193977 85.468 > 62 63 Rb 0.04161752876042 0.22529783193977 0.31399215081872 85.468 > 63 64 Rb 0.18600784918128 0.54161752876042 0.22529783193977 85.468 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5425488 0.0000000 0.0000000 0.0000000 6.5425488 0.0000000 0.0000000 0.0000000 6.5425488 -------------------------- Born effective charges -------------------------- 1 Na 0.6215293 -0.5017705 0.4735910 -0.4735910 0.6215293 -0.5017705 0.5017705 -0.4735910 0.6215293 2 Na 0.6215293 0.5017705 -0.4735910 0.4735910 0.6215293 -0.5017705 -0.5017705 -0.4735910 0.6215293 3 Na 0.6215293 -0.5017705 -0.4735910 -0.4735910 0.6215293 0.5017705 -0.5017705 0.4735910 0.6215293 4 Na 0.6215293 0.5017705 0.4735910 0.4735910 0.6215293 0.5017705 0.5017705 0.4735910 0.6215293 5 Ge -1.0350610 -0.5348096 -0.5843220 -0.5843220 -1.0350610 -0.5348096 -0.5348096 -0.5843220 -1.0350610 6 Ge -1.0350610 -0.5348096 0.5843220 -0.5843220 -1.0350610 0.5348096 0.5348096 0.5843220 -1.0350610 7 Ge -1.0350610 0.5348096 0.5843220 0.5843220 -1.0350610 -0.5348096 0.5348096 -0.5843220 -1.0350610 8 Ge -1.0350610 0.5348096 -0.5843220 0.5843220 -1.0350610 0.5348096 -0.5348096 0.5843220 -1.0350610 9 Ge -1.0313449 -0.4081373 -0.4894108 -0.3532183 -1.0158412 -0.4031632 -0.5423535 -0.4516088 -1.3010293 10 Ge -1.3010293 -0.5423535 -0.4516088 -0.4894108 -1.0313449 -0.4081373 -0.4031632 -0.3532183 -1.0158412 11 Ge -1.0158412 -0.4031632 -0.3532183 -0.4516088 -1.3010293 -0.5423535 -0.4081373 -0.4894108 -1.0313449 12 Ge -1.0158412 -0.4031632 0.3532183 -0.4516088 -1.3010293 0.5423535 0.4081373 0.4894108 -1.0313449 13 Ge -1.3010293 0.5423535 0.4516088 0.4894108 -1.0313449 -0.4081373 0.4031632 -0.3532183 -1.0158412 14 Ge -1.0158412 0.4031632 -0.3532183 0.4516088 -1.3010293 0.5423535 -0.4081373 0.4894108 -1.0313449 15 Ge -1.3010293 -0.5423535 0.4516088 -0.4894108 -1.0313449 0.4081373 0.4031632 0.3532183 -1.0158412 16 Ge -1.3010293 0.5423535 -0.4516088 0.4894108 -1.0313449 0.4081373 -0.4031632 0.3532183 -1.0158412 17 Ge -1.0158412 0.4031632 0.3532183 0.4516088 -1.3010293 -0.5423535 0.4081373 -0.4894108 -1.0313449 18 Ge -1.0350610 0.5348096 -0.5843220 0.5843220 -1.0350610 0.5348096 -0.5348096 0.5843220 -1.0350610 19 Ge -1.0313449 0.4081373 -0.4894108 0.3532183 -1.0158412 0.4031632 -0.5423535 0.4516088 -1.3010293 20 Ge -1.0313449 -0.4081373 0.4894108 -0.3532183 -1.0158412 0.4031632 0.5423535 0.4516088 -1.3010293 21 Ge -1.0313449 -0.4081373 -0.4894108 -0.3532183 -1.0158412 -0.4031632 -0.5423535 -0.4516088 -1.3010293 22 Ge -1.3010293 -0.5423535 -0.4516088 -0.4894108 -1.0313449 -0.4081373 -0.4031632 -0.3532183 -1.0158412 23 Ge -1.0158412 -0.4031632 -0.3532183 -0.4516088 -1.3010293 -0.5423535 -0.4081373 -0.4894108 -1.0313449 24 Ge -1.0158412 -0.4031632 0.3532183 -0.4516088 -1.3010293 0.5423535 0.4081373 0.4894108 -1.0313449 25 Ge -1.3010293 0.5423535 0.4516088 0.4894108 -1.0313449 -0.4081373 0.4031632 -0.3532183 -1.0158412 26 Ge -1.0158412 0.4031632 -0.3532183 0.4516088 -1.3010293 0.5423535 -0.4081373 0.4894108 -1.0313449 27 Ge -1.3010293 -0.5423535 0.4516088 -0.4894108 -1.0313449 0.4081373 0.4031632 0.3532183 -1.0158412 28 Ge -1.3010293 0.5423535 -0.4516088 0.4894108 -1.0313449 0.4081373 -0.4031632 0.3532183 -1.0158412 29 Ge -1.0158412 0.4031632 0.3532183 0.4516088 -1.3010293 -0.5423535 0.4081373 -0.4894108 -1.0313449 30 Ge -1.0313449 0.4081373 0.4894108 0.3532183 -1.0158412 -0.4031632 0.5423535 -0.4516088 -1.3010293 31 Ge -1.0313449 0.4081373 -0.4894108 0.3532183 -1.0158412 0.4031632 -0.5423535 0.4516088 -1.3010293 32 Ge -1.0313449 -0.4081373 0.4894108 -0.3532183 -1.0158412 0.4031632 0.5423535 0.4516088 -1.3010293 33 Ge -1.0350610 0.5348096 0.5843220 0.5843220 -1.0350610 -0.5348096 0.5348096 -0.5843220 -1.0350610 34 Ge -1.0350610 -0.5348096 0.5843220 -0.5843220 -1.0350610 0.5348096 0.5348096 0.5843220 -1.0350610 35 Ge -1.0313449 0.4081373 0.4894108 0.3532183 -1.0158412 -0.4031632 0.5423535 -0.4516088 -1.3010293 36 Ge -1.0350610 -0.5348096 -0.5843220 -0.5843220 -1.0350610 -0.5348096 -0.5348096 -0.5843220 -1.0350610 37 Rb 1.0078666 -0.2300312 0.3693528 -0.0522281 1.2105662 -0.1391313 0.4038509 -0.0270082 1.0596322 38 Rb 1.0596322 0.4038509 -0.0270082 0.3693528 1.0078666 -0.2300312 -0.1391313 -0.0522281 1.2105662 39 Rb 1.0078666 0.2300312 0.3693528 0.0522281 1.2105662 0.1391313 0.4038509 0.0270082 1.0596322 40 Rb 1.0078666 -0.2300312 -0.3693528 -0.0522281 1.2105662 0.1391313 -0.4038509 0.0270082 1.0596322 41 Rb 1.0596322 0.4038509 0.0270082 0.3693528 1.0078666 0.2300312 0.1391313 0.0522281 1.2105662 42 Rb 1.2105662 0.1391313 -0.0522281 0.0270082 1.0596322 -0.4038509 -0.2300312 -0.3693528 1.0078666 43 Rb 1.2105662 0.1391313 0.0522281 0.0270082 1.0596322 0.4038509 0.2300312 0.3693528 1.0078666 44 Rb 1.2105662 -0.1391313 -0.0522281 -0.0270082 1.0596322 0.4038509 -0.2300312 0.3693528 1.0078666 45 Rb 1.2105662 -0.1391313 0.0522281 -0.0270082 1.0596322 -0.4038509 0.2300312 -0.3693528 1.0078666 46 Rb 1.0078666 0.2300312 -0.3693528 0.0522281 1.2105662 -0.1391313 -0.4038509 -0.0270082 1.0596322 47 Rb 1.0596322 -0.4038509 -0.0270082 -0.3693528 1.0078666 0.2300312 -0.1391313 0.0522281 1.2105662 48 Rb 1.0596322 -0.4038509 0.0270082 -0.3693528 1.0078666 -0.2300312 0.1391313 -0.0522281 1.2105662 49 Rb 1.0596322 -0.4038509 0.0270082 -0.3693528 1.0078666 -0.2300312 0.1391313 -0.0522281 1.2105662 50 Rb 1.0596322 0.4038509 -0.0270082 0.3693528 1.0078666 -0.2300312 -0.1391313 -0.0522281 1.2105662 51 Rb 1.0078666 0.2300312 0.3693528 0.0522281 1.2105662 0.1391313 0.4038509 0.0270082 1.0596322 52 Rb 1.0078666 -0.2300312 -0.3693528 -0.0522281 1.2105662 0.1391313 -0.4038509 0.0270082 1.0596322 53 Rb 1.0596322 0.4038509 0.0270082 0.3693528 1.0078666 0.2300312 0.1391313 0.0522281 1.2105662 54 Rb 1.2105662 0.1391313 -0.0522281 0.0270082 1.0596322 -0.4038509 -0.2300312 -0.3693528 1.0078666 55 Rb 1.2105662 0.1391313 0.0522281 0.0270082 1.0596322 0.4038509 0.2300312 0.3693528 1.0078666 56 Rb 1.2105662 -0.1391313 -0.0522281 -0.0270082 1.0596322 0.4038509 -0.2300312 0.3693528 1.0078666 57 Rb 1.5888936 -0.1513659 0.0376512 0.0376512 1.5888936 -0.1513659 -0.1513659 0.0376512 1.5888936 58 Rb 1.5888936 -0.1513659 -0.0376512 0.0376512 1.5888936 0.1513659 0.1513659 -0.0376512 1.5888936 59 Rb 1.5888936 0.1513659 -0.0376512 -0.0376512 1.5888936 -0.1513659 0.1513659 0.0376512 1.5888936 60 Rb 1.5888936 0.1513659 0.0376512 -0.0376512 1.5888936 0.1513659 -0.1513659 -0.0376512 1.5888936 61 Rb 1.0596322 -0.4038509 -0.0270082 -0.3693528 1.0078666 0.2300312 -0.1391313 0.0522281 1.2105662 62 Rb 1.0078666 0.2300312 -0.3693528 0.0522281 1.2105662 -0.1391313 -0.4038509 -0.0270082 1.0596322 63 Rb 1.2105662 -0.1391313 0.0522281 -0.0270082 1.0596322 -0.4038509 0.2300312 -0.3693528 1.0078666 64 Rb 1.0078666 -0.2300312 0.3693528 -0.0522281 1.2105662 -0.1391313 0.4038509 -0.0270082 1.0596322 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 18336/18336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 812 Number of blocks in projector: 812 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: 520 Use submatrix version of eigh solver. (1) Block: 520 / 520 (2) Block: 250 / 520 (2) 232 eigenvectors found. (2) Block: 520 / 520 (2) 256 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 502 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 292 Use standard eigh solver. Tree of FC basis block matrices: - (812, 785), data: False |-- (292, 283), data: True |-- (520, 502), data: False |-- (520, 502), data: False |-- (520, 14), data: (520, 32) @ (32, 14) |-- (270, 256), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.470 Solver_block: 200 / 320 - Time: 0.467 Solver_block: 300 / 320 - Time: 0.466 Solver_block: 320 / 320 - Time: 0.120 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.535 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zx) 0.00000000 (xz) Permutation basis: 192/192 Permutation basis: 18336/18336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 812 Number of blocks in projector: 812 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: 520 Use submatrix version of eigh solver. (1) Block: 520 / 520 (2) Block: 250 / 520 (2) 232 eigenvectors found. (2) Block: 520 / 520 (2) 256 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 502 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 292 Use standard eigh solver. Tree of FC basis block matrices: - (812, 785), data: False |-- (292, 283), data: True |-- (520, 502), data: False |-- (520, 502), data: False |-- (520, 14), data: (520, 32) @ (32, 14) |-- (270, 256), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yx) -0.00000000 (xy) 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 00:33:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:33:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.067420350000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.067420350000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.067420350000001 Atomic positions (fractional): 1 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 4 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 5 Ge 0.70260511689324 0.70260511689324 0.70260511689324 72.640 6 Ge 0.79739488310676 0.29739488310676 0.20260511689324 72.640 7 Ge 0.20260511689324 0.79739488310676 0.29739488310676 72.640 8 Ge 0.29739488310676 0.20260511689324 0.79739488310676 72.640 9 Ge 0.20687151623156 0.92587841070017 0.44277579200678 72.640 10 Ge 0.44277579200678 0.20687151623156 0.92587841070017 72.640 11 Ge 0.92587841070017 0.44277579200678 0.20687151623156 72.640 12 Ge 0.57412158929983 0.55722420799322 0.70687151623155 72.640 13 Ge 0.94277579200678 0.29312848376845 0.07412158929982 72.640 14 Ge 0.07412158929982 0.94277579200678 0.29312848376845 72.640 15 Ge 0.05722420799322 0.79312848376845 0.42587841070018 72.640 16 Ge 0.55722420799322 0.70687151623155 0.57412158929983 72.640 17 Ge 0.42587841070018 0.05722420799322 0.79312848376845 72.640 18 Ge 0.70260511689324 0.79739488310676 0.20260511689324 72.640 19 Ge 0.79312848376845 0.42587841070018 0.05722420799322 72.640 20 Ge 0.29312848376845 0.07412158929982 0.94277579200678 72.640 21 Ge 0.79312848376845 0.07412158929982 0.55722420799322 72.640 22 Ge 0.55722420799322 0.79312848376845 0.07412158929982 72.640 23 Ge 0.07412158929982 0.55722420799322 0.79312848376845 72.640 24 Ge 0.42587841070018 0.44277579200678 0.29312848376845 72.640 25 Ge 0.05722420799322 0.70687151623155 0.92587841070017 72.640 26 Ge 0.92587841070017 0.05722420799322 0.70687151623155 72.640 27 Ge 0.94277579200678 0.20687151623156 0.57412158929983 72.640 28 Ge 0.44277579200678 0.29312848376845 0.42587841070018 72.640 29 Ge 0.57412158929983 0.94277579200678 0.20687151623156 72.640 30 Ge 0.29312848376845 0.42587841070018 0.44277579200678 72.640 31 Ge 0.20687151623156 0.57412158929983 0.94277579200678 72.640 32 Ge 0.70687151623155 0.92587841070017 0.05722420799322 72.640 33 Ge 0.79739488310676 0.20260511689324 0.70260511689324 72.640 34 Ge 0.20260511689324 0.70260511689324 0.79739488310676 72.640 35 Ge 0.70687151623155 0.57412158929983 0.55722420799322 72.640 36 Ge 0.29739488310676 0.29739488310676 0.29739488310676 72.640 37 Rb 0.81399215081872 0.45838247123958 0.77470216806023 85.468 38 Rb 0.77470216806023 0.81399215081872 0.45838247123958 85.468 39 Rb 0.18600784918128 0.95838247123958 0.72529783193977 85.468 40 Rb 0.68600784918128 0.54161752876042 0.27470216806023 85.468 41 Rb 0.72529783193977 0.18600784918128 0.95838247123958 85.468 42 Rb 0.54161752876042 0.27470216806023 0.68600784918128 85.468 43 Rb 0.95838247123958 0.72529783193977 0.18600784918128 85.468 44 Rb 0.45838247123958 0.77470216806023 0.81399215081872 85.468 45 Rb 0.95838247123958 0.77470216806023 0.68600784918128 85.468 46 Rb 0.68600784918128 0.95838247123958 0.77470216806023 85.468 47 Rb 0.77470216806023 0.68600784918128 0.95838247123958 85.468 48 Rb 0.72529783193977 0.31399215081872 0.45838247123958 85.468 49 Rb 0.27470216806023 0.68600784918128 0.54161752876042 85.468 50 Rb 0.22529783193977 0.18600784918128 0.54161752876042 85.468 51 Rb 0.81399215081872 0.04161752876042 0.27470216806023 85.468 52 Rb 0.31399215081872 0.45838247123958 0.72529783193977 85.468 53 Rb 0.27470216806023 0.81399215081872 0.04161752876042 85.468 54 Rb 0.45838247123958 0.72529783193977 0.31399215081872 85.468 55 Rb 0.04161752876042 0.27470216806023 0.81399215081872 85.468 56 Rb 0.54161752876042 0.22529783193977 0.18600784918128 85.468 57 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 58 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 59 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 60 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 61 Rb 0.22529783193977 0.31399215081872 0.04161752876042 85.468 62 Rb 0.31399215081872 0.04161752876042 0.22529783193977 85.468 63 Rb 0.04161752876042 0.22529783193977 0.31399215081872 85.468 64 Rb 0.18600784918128 0.54161752876042 0.22529783193977 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.067420350000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.067420350000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.067420350000001 Atomic positions (fractional): 1 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 2 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 4 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 4 5 Ge 0.70260511689324 0.70260511689324 0.70260511689324 72.640 > 5 6 Ge 0.79739488310676 0.29739488310676 0.20260511689324 72.640 > 6 7 Ge 0.20260511689324 0.79739488310676 0.29739488310676 72.640 > 7 8 Ge 0.29739488310676 0.20260511689324 0.79739488310676 72.640 > 8 9 Ge 0.20687151623156 0.92587841070017 0.44277579200678 72.640 > 9 10 Ge 0.44277579200678 0.20687151623156 0.92587841070017 72.640 > 10 11 Ge 0.92587841070017 0.44277579200678 0.20687151623156 72.640 > 11 12 Ge 0.57412158929983 0.55722420799322 0.70687151623155 72.640 > 12 13 Ge 0.94277579200678 0.29312848376845 0.07412158929982 72.640 > 13 14 Ge 0.07412158929982 0.94277579200678 0.29312848376845 72.640 > 14 15 Ge 0.05722420799322 0.79312848376845 0.42587841070018 72.640 > 15 16 Ge 0.55722420799322 0.70687151623155 0.57412158929983 72.640 > 16 17 Ge 0.42587841070018 0.05722420799322 0.79312848376845 72.640 > 17 18 Ge 0.70260511689324 0.79739488310676 0.20260511689324 72.640 > 18 19 Ge 0.79312848376845 0.42587841070018 0.05722420799322 72.640 > 19 20 Ge 0.29312848376845 0.07412158929982 0.94277579200678 72.640 > 20 21 Ge 0.79312848376845 0.07412158929982 0.55722420799322 72.640 > 21 22 Ge 0.55722420799322 0.79312848376845 0.07412158929982 72.640 > 22 23 Ge 0.07412158929982 0.55722420799322 0.79312848376845 72.640 > 23 24 Ge 0.42587841070018 0.44277579200678 0.29312848376845 72.640 > 24 25 Ge 0.05722420799322 0.70687151623155 0.92587841070017 72.640 > 25 26 Ge 0.92587841070017 0.05722420799322 0.70687151623155 72.640 > 26 27 Ge 0.94277579200678 0.20687151623156 0.57412158929983 72.640 > 27 28 Ge 0.44277579200678 0.29312848376845 0.42587841070018 72.640 > 28 29 Ge 0.57412158929983 0.94277579200678 0.20687151623156 72.640 > 29 30 Ge 0.29312848376845 0.42587841070018 0.44277579200678 72.640 > 30 31 Ge 0.20687151623156 0.57412158929983 0.94277579200678 72.640 > 31 32 Ge 0.70687151623155 0.92587841070017 0.05722420799322 72.640 > 32 33 Ge 0.79739488310676 0.20260511689324 0.70260511689324 72.640 > 33 34 Ge 0.20260511689324 0.70260511689324 0.79739488310676 72.640 > 34 35 Ge 0.70687151623155 0.57412158929983 0.55722420799322 72.640 > 35 36 Ge 0.29739488310676 0.29739488310676 0.29739488310676 72.640 > 36 37 Rb 0.81399215081872 0.45838247123958 0.77470216806023 85.468 > 37 38 Rb 0.77470216806023 0.81399215081872 0.45838247123958 85.468 > 38 39 Rb 0.18600784918128 0.95838247123958 0.72529783193977 85.468 > 39 40 Rb 0.68600784918128 0.54161752876042 0.27470216806023 85.468 > 40 41 Rb 0.72529783193977 0.18600784918128 0.95838247123958 85.468 > 41 42 Rb 0.54161752876042 0.27470216806023 0.68600784918128 85.468 > 42 43 Rb 0.95838247123958 0.72529783193977 0.18600784918128 85.468 > 43 44 Rb 0.45838247123958 0.77470216806023 0.81399215081872 85.468 > 44 45 Rb 0.95838247123958 0.77470216806023 0.68600784918128 85.468 > 45 46 Rb 0.68600784918128 0.95838247123958 0.77470216806023 85.468 > 46 47 Rb 0.77470216806023 0.68600784918128 0.95838247123958 85.468 > 47 48 Rb 0.72529783193977 0.31399215081872 0.45838247123958 85.468 > 48 49 Rb 0.27470216806023 0.68600784918128 0.54161752876042 85.468 > 49 50 Rb 0.22529783193977 0.18600784918128 0.54161752876042 85.468 > 50 51 Rb 0.81399215081872 0.04161752876042 0.27470216806023 85.468 > 51 52 Rb 0.31399215081872 0.45838247123958 0.72529783193977 85.468 > 52 53 Rb 0.27470216806023 0.81399215081872 0.04161752876042 85.468 > 53 54 Rb 0.45838247123958 0.72529783193977 0.31399215081872 85.468 > 54 55 Rb 0.04161752876042 0.27470216806023 0.81399215081872 85.468 > 55 56 Rb 0.54161752876042 0.22529783193977 0.18600784918128 85.468 > 56 57 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 57 58 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 58 59 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 59 60 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 60 61 Rb 0.22529783193977 0.31399215081872 0.04161752876042 85.468 > 61 62 Rb 0.31399215081872 0.04161752876042 0.22529783193977 85.468 > 62 63 Rb 0.04161752876042 0.22529783193977 0.31399215081872 85.468 > 63 64 Rb 0.18600784918128 0.54161752876042 0.22529783193977 85.468 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5425488 0.0000000 0.0000000 0.0000000 6.5425488 0.0000000 0.0000000 0.0000000 6.5425488 -------------------------- Born effective charges -------------------------- 1 Na 0.6215293 -0.5017705 0.4735910 -0.4735910 0.6215293 -0.5017705 0.5017705 -0.4735910 0.6215293 2 Na 0.6215293 0.5017705 -0.4735910 0.4735910 0.6215293 -0.5017705 -0.5017705 -0.4735910 0.6215293 3 Na 0.6215293 -0.5017705 -0.4735910 -0.4735910 0.6215293 0.5017705 -0.5017705 0.4735910 0.6215293 4 Na 0.6215293 0.5017705 0.4735910 0.4735910 0.6215293 0.5017705 0.5017705 0.4735910 0.6215293 5 Ge -1.0350610 -0.5348096 -0.5843220 -0.5843220 -1.0350610 -0.5348096 -0.5348096 -0.5843220 -1.0350610 6 Ge -1.0350610 -0.5348096 0.5843220 -0.5843220 -1.0350610 0.5348096 0.5348096 0.5843220 -1.0350610 7 Ge -1.0350610 0.5348096 0.5843220 0.5843220 -1.0350610 -0.5348096 0.5348096 -0.5843220 -1.0350610 8 Ge -1.0350610 0.5348096 -0.5843220 0.5843220 -1.0350610 0.5348096 -0.5348096 0.5843220 -1.0350610 9 Ge -1.0313449 -0.4081373 -0.4894108 -0.3532183 -1.0158412 -0.4031632 -0.5423535 -0.4516088 -1.3010293 10 Ge -1.3010293 -0.5423535 -0.4516088 -0.4894108 -1.0313449 -0.4081373 -0.4031632 -0.3532183 -1.0158412 11 Ge -1.0158412 -0.4031632 -0.3532183 -0.4516088 -1.3010293 -0.5423535 -0.4081373 -0.4894108 -1.0313449 12 Ge -1.0158412 -0.4031632 0.3532183 -0.4516088 -1.3010293 0.5423535 0.4081373 0.4894108 -1.0313449 13 Ge -1.3010293 0.5423535 0.4516088 0.4894108 -1.0313449 -0.4081373 0.4031632 -0.3532183 -1.0158412 14 Ge -1.0158412 0.4031632 -0.3532183 0.4516088 -1.3010293 0.5423535 -0.4081373 0.4894108 -1.0313449 15 Ge -1.3010293 -0.5423535 0.4516088 -0.4894108 -1.0313449 0.4081373 0.4031632 0.3532183 -1.0158412 16 Ge -1.3010293 0.5423535 -0.4516088 0.4894108 -1.0313449 0.4081373 -0.4031632 0.3532183 -1.0158412 17 Ge -1.0158412 0.4031632 0.3532183 0.4516088 -1.3010293 -0.5423535 0.4081373 -0.4894108 -1.0313449 18 Ge -1.0350610 0.5348096 -0.5843220 0.5843220 -1.0350610 0.5348096 -0.5348096 0.5843220 -1.0350610 19 Ge -1.0313449 0.4081373 -0.4894108 0.3532183 -1.0158412 0.4031632 -0.5423535 0.4516088 -1.3010293 20 Ge -1.0313449 -0.4081373 0.4894108 -0.3532183 -1.0158412 0.4031632 0.5423535 0.4516088 -1.3010293 21 Ge -1.0313449 -0.4081373 -0.4894108 -0.3532183 -1.0158412 -0.4031632 -0.5423535 -0.4516088 -1.3010293 22 Ge -1.3010293 -0.5423535 -0.4516088 -0.4894108 -1.0313449 -0.4081373 -0.4031632 -0.3532183 -1.0158412 23 Ge -1.0158412 -0.4031632 -0.3532183 -0.4516088 -1.3010293 -0.5423535 -0.4081373 -0.4894108 -1.0313449 24 Ge -1.0158412 -0.4031632 0.3532183 -0.4516088 -1.3010293 0.5423535 0.4081373 0.4894108 -1.0313449 25 Ge -1.3010293 0.5423535 0.4516088 0.4894108 -1.0313449 -0.4081373 0.4031632 -0.3532183 -1.0158412 26 Ge -1.0158412 0.4031632 -0.3532183 0.4516088 -1.3010293 0.5423535 -0.4081373 0.4894108 -1.0313449 27 Ge -1.3010293 -0.5423535 0.4516088 -0.4894108 -1.0313449 0.4081373 0.4031632 0.3532183 -1.0158412 28 Ge -1.3010293 0.5423535 -0.4516088 0.4894108 -1.0313449 0.4081373 -0.4031632 0.3532183 -1.0158412 29 Ge -1.0158412 0.4031632 0.3532183 0.4516088 -1.3010293 -0.5423535 0.4081373 -0.4894108 -1.0313449 30 Ge -1.0313449 0.4081373 0.4894108 0.3532183 -1.0158412 -0.4031632 0.5423535 -0.4516088 -1.3010293 31 Ge -1.0313449 0.4081373 -0.4894108 0.3532183 -1.0158412 0.4031632 -0.5423535 0.4516088 -1.3010293 32 Ge -1.0313449 -0.4081373 0.4894108 -0.3532183 -1.0158412 0.4031632 0.5423535 0.4516088 -1.3010293 33 Ge -1.0350610 0.5348096 0.5843220 0.5843220 -1.0350610 -0.5348096 0.5348096 -0.5843220 -1.0350610 34 Ge -1.0350610 -0.5348096 0.5843220 -0.5843220 -1.0350610 0.5348096 0.5348096 0.5843220 -1.0350610 35 Ge -1.0313449 0.4081373 0.4894108 0.3532183 -1.0158412 -0.4031632 0.5423535 -0.4516088 -1.3010293 36 Ge -1.0350610 -0.5348096 -0.5843220 -0.5843220 -1.0350610 -0.5348096 -0.5348096 -0.5843220 -1.0350610 37 Rb 1.0078666 -0.2300312 0.3693528 -0.0522281 1.2105662 -0.1391313 0.4038509 -0.0270082 1.0596322 38 Rb 1.0596322 0.4038509 -0.0270082 0.3693528 1.0078666 -0.2300312 -0.1391313 -0.0522281 1.2105662 39 Rb 1.0078666 0.2300312 0.3693528 0.0522281 1.2105662 0.1391313 0.4038509 0.0270082 1.0596322 40 Rb 1.0078666 -0.2300312 -0.3693528 -0.0522281 1.2105662 0.1391313 -0.4038509 0.0270082 1.0596322 41 Rb 1.0596322 0.4038509 0.0270082 0.3693528 1.0078666 0.2300312 0.1391313 0.0522281 1.2105662 42 Rb 1.2105662 0.1391313 -0.0522281 0.0270082 1.0596322 -0.4038509 -0.2300312 -0.3693528 1.0078666 43 Rb 1.2105662 0.1391313 0.0522281 0.0270082 1.0596322 0.4038509 0.2300312 0.3693528 1.0078666 44 Rb 1.2105662 -0.1391313 -0.0522281 -0.0270082 1.0596322 0.4038509 -0.2300312 0.3693528 1.0078666 45 Rb 1.2105662 -0.1391313 0.0522281 -0.0270082 1.0596322 -0.4038509 0.2300312 -0.3693528 1.0078666 46 Rb 1.0078666 0.2300312 -0.3693528 0.0522281 1.2105662 -0.1391313 -0.4038509 -0.0270082 1.0596322 47 Rb 1.0596322 -0.4038509 -0.0270082 -0.3693528 1.0078666 0.2300312 -0.1391313 0.0522281 1.2105662 48 Rb 1.0596322 -0.4038509 0.0270082 -0.3693528 1.0078666 -0.2300312 0.1391313 -0.0522281 1.2105662 49 Rb 1.0596322 -0.4038509 0.0270082 -0.3693528 1.0078666 -0.2300312 0.1391313 -0.0522281 1.2105662 50 Rb 1.0596322 0.4038509 -0.0270082 0.3693528 1.0078666 -0.2300312 -0.1391313 -0.0522281 1.2105662 51 Rb 1.0078666 0.2300312 0.3693528 0.0522281 1.2105662 0.1391313 0.4038509 0.0270082 1.0596322 52 Rb 1.0078666 -0.2300312 -0.3693528 -0.0522281 1.2105662 0.1391313 -0.4038509 0.0270082 1.0596322 53 Rb 1.0596322 0.4038509 0.0270082 0.3693528 1.0078666 0.2300312 0.1391313 0.0522281 1.2105662 54 Rb 1.2105662 0.1391313 -0.0522281 0.0270082 1.0596322 -0.4038509 -0.2300312 -0.3693528 1.0078666 55 Rb 1.2105662 0.1391313 0.0522281 0.0270082 1.0596322 0.4038509 0.2300312 0.3693528 1.0078666 56 Rb 1.2105662 -0.1391313 -0.0522281 -0.0270082 1.0596322 0.4038509 -0.2300312 0.3693528 1.0078666 57 Rb 1.5888936 -0.1513659 0.0376512 0.0376512 1.5888936 -0.1513659 -0.1513659 0.0376512 1.5888936 58 Rb 1.5888936 -0.1513659 -0.0376512 0.0376512 1.5888936 0.1513659 0.1513659 -0.0376512 1.5888936 59 Rb 1.5888936 0.1513659 -0.0376512 -0.0376512 1.5888936 -0.1513659 0.1513659 0.0376512 1.5888936 60 Rb 1.5888936 0.1513659 0.0376512 -0.0376512 1.5888936 0.1513659 -0.1513659 -0.0376512 1.5888936 61 Rb 1.0596322 -0.4038509 -0.0270082 -0.3693528 1.0078666 0.2300312 -0.1391313 0.0522281 1.2105662 62 Rb 1.0078666 0.2300312 -0.3693528 0.0522281 1.2105662 -0.1391313 -0.4038509 -0.0270082 1.0596322 63 Rb 1.2105662 -0.1391313 0.0522281 -0.0270082 1.0596322 -0.4038509 0.2300312 -0.3693528 1.0078666 64 Rb 1.0078666 -0.2300312 0.3693528 -0.0522281 1.2105662 -0.1391313 0.4038509 -0.0270082 1.0596322 ---------------------------------------------------------------------------- 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[ 5, 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[ 37, 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[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzy) -0.00000000 (zzy) -0.00000000 (zyz) 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 00:34:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:34:11]------------------------- 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 13.067420350000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.067420350000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.067420350000001 Atomic positions (fractional): 1 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 4 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 5 Ge 0.70260511689324 0.70260511689324 0.70260511689324 72.640 6 Ge 0.79739488310676 0.29739488310676 0.20260511689324 72.640 7 Ge 0.20260511689324 0.79739488310676 0.29739488310676 72.640 8 Ge 0.29739488310676 0.20260511689324 0.79739488310676 72.640 9 Ge 0.20687151623156 0.92587841070017 0.44277579200678 72.640 10 Ge 0.44277579200678 0.20687151623156 0.92587841070017 72.640 11 Ge 0.92587841070017 0.44277579200678 0.20687151623156 72.640 12 Ge 0.57412158929983 0.55722420799322 0.70687151623155 72.640 13 Ge 0.94277579200678 0.29312848376845 0.07412158929982 72.640 14 Ge 0.07412158929982 0.94277579200678 0.29312848376845 72.640 15 Ge 0.05722420799322 0.79312848376845 0.42587841070018 72.640 16 Ge 0.55722420799322 0.70687151623155 0.57412158929983 72.640 17 Ge 0.42587841070018 0.05722420799322 0.79312848376845 72.640 18 Ge 0.70260511689324 0.79739488310676 0.20260511689324 72.640 19 Ge 0.79312848376845 0.42587841070018 0.05722420799322 72.640 20 Ge 0.29312848376845 0.07412158929982 0.94277579200678 72.640 21 Ge 0.79312848376845 0.07412158929982 0.55722420799322 72.640 22 Ge 0.55722420799322 0.79312848376845 0.07412158929982 72.640 23 Ge 0.07412158929982 0.55722420799322 0.79312848376845 72.640 24 Ge 0.42587841070018 0.44277579200678 0.29312848376845 72.640 25 Ge 0.05722420799322 0.70687151623155 0.92587841070017 72.640 26 Ge 0.92587841070017 0.05722420799322 0.70687151623155 72.640 27 Ge 0.94277579200678 0.20687151623156 0.57412158929983 72.640 28 Ge 0.44277579200678 0.29312848376845 0.42587841070018 72.640 29 Ge 0.57412158929983 0.94277579200678 0.20687151623156 72.640 30 Ge 0.29312848376845 0.42587841070018 0.44277579200678 72.640 31 Ge 0.20687151623156 0.57412158929983 0.94277579200678 72.640 32 Ge 0.70687151623155 0.92587841070017 0.05722420799322 72.640 33 Ge 0.79739488310676 0.20260511689324 0.70260511689324 72.640 34 Ge 0.20260511689324 0.70260511689324 0.79739488310676 72.640 35 Ge 0.70687151623155 0.57412158929983 0.55722420799322 72.640 36 Ge 0.29739488310676 0.29739488310676 0.29739488310676 72.640 37 Rb 0.81399215081872 0.45838247123958 0.77470216806023 85.468 38 Rb 0.77470216806023 0.81399215081872 0.45838247123958 85.468 39 Rb 0.18600784918128 0.95838247123958 0.72529783193977 85.468 40 Rb 0.68600784918128 0.54161752876042 0.27470216806023 85.468 41 Rb 0.72529783193977 0.18600784918128 0.95838247123958 85.468 42 Rb 0.54161752876042 0.27470216806023 0.68600784918128 85.468 43 Rb 0.95838247123958 0.72529783193977 0.18600784918128 85.468 44 Rb 0.45838247123958 0.77470216806023 0.81399215081872 85.468 45 Rb 0.95838247123958 0.77470216806023 0.68600784918128 85.468 46 Rb 0.68600784918128 0.95838247123958 0.77470216806023 85.468 47 Rb 0.77470216806023 0.68600784918128 0.95838247123958 85.468 48 Rb 0.72529783193977 0.31399215081872 0.45838247123958 85.468 49 Rb 0.27470216806023 0.68600784918128 0.54161752876042 85.468 50 Rb 0.22529783193977 0.18600784918128 0.54161752876042 85.468 51 Rb 0.81399215081872 0.04161752876042 0.27470216806023 85.468 52 Rb 0.31399215081872 0.45838247123958 0.72529783193977 85.468 53 Rb 0.27470216806023 0.81399215081872 0.04161752876042 85.468 54 Rb 0.45838247123958 0.72529783193977 0.31399215081872 85.468 55 Rb 0.04161752876042 0.27470216806023 0.81399215081872 85.468 56 Rb 0.54161752876042 0.22529783193977 0.18600784918128 85.468 57 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 58 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 59 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 60 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 61 Rb 0.22529783193977 0.31399215081872 0.04161752876042 85.468 62 Rb 0.31399215081872 0.04161752876042 0.22529783193977 85.468 63 Rb 0.04161752876042 0.22529783193977 0.31399215081872 85.468 64 Rb 0.18600784918128 0.54161752876042 0.22529783193977 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.067420350000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.067420350000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.067420350000001 Atomic positions (fractional): 1 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 2 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 4 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 4 5 Ge 0.70260511689324 0.70260511689324 0.70260511689324 72.640 > 5 6 Ge 0.79739488310676 0.29739488310676 0.20260511689324 72.640 > 6 7 Ge 0.20260511689324 0.79739488310676 0.29739488310676 72.640 > 7 8 Ge 0.29739488310676 0.20260511689324 0.79739488310676 72.640 > 8 9 Ge 0.20687151623156 0.92587841070017 0.44277579200678 72.640 > 9 10 Ge 0.44277579200678 0.20687151623156 0.92587841070017 72.640 > 10 11 Ge 0.92587841070017 0.44277579200678 0.20687151623156 72.640 > 11 12 Ge 0.57412158929983 0.55722420799322 0.70687151623155 72.640 > 12 13 Ge 0.94277579200678 0.29312848376845 0.07412158929982 72.640 > 13 14 Ge 0.07412158929982 0.94277579200678 0.29312848376845 72.640 > 14 15 Ge 0.05722420799322 0.79312848376845 0.42587841070018 72.640 > 15 16 Ge 0.55722420799322 0.70687151623155 0.57412158929983 72.640 > 16 17 Ge 0.42587841070018 0.05722420799322 0.79312848376845 72.640 > 17 18 Ge 0.70260511689324 0.79739488310676 0.20260511689324 72.640 > 18 19 Ge 0.79312848376845 0.42587841070018 0.05722420799322 72.640 > 19 20 Ge 0.29312848376845 0.07412158929982 0.94277579200678 72.640 > 20 21 Ge 0.79312848376845 0.07412158929982 0.55722420799322 72.640 > 21 22 Ge 0.55722420799322 0.79312848376845 0.07412158929982 72.640 > 22 23 Ge 0.07412158929982 0.55722420799322 0.79312848376845 72.640 > 23 24 Ge 0.42587841070018 0.44277579200678 0.29312848376845 72.640 > 24 25 Ge 0.05722420799322 0.70687151623155 0.92587841070017 72.640 > 25 26 Ge 0.92587841070017 0.05722420799322 0.70687151623155 72.640 > 26 27 Ge 0.94277579200678 0.20687151623156 0.57412158929983 72.640 > 27 28 Ge 0.44277579200678 0.29312848376845 0.42587841070018 72.640 > 28 29 Ge 0.57412158929983 0.94277579200678 0.20687151623156 72.640 > 29 30 Ge 0.29312848376845 0.42587841070018 0.44277579200678 72.640 > 30 31 Ge 0.20687151623156 0.57412158929983 0.94277579200678 72.640 > 31 32 Ge 0.70687151623155 0.92587841070017 0.05722420799322 72.640 > 32 33 Ge 0.79739488310676 0.20260511689324 0.70260511689324 72.640 > 33 34 Ge 0.20260511689324 0.70260511689324 0.79739488310676 72.640 > 34 35 Ge 0.70687151623155 0.57412158929983 0.55722420799322 72.640 > 35 36 Ge 0.29739488310676 0.29739488310676 0.29739488310676 72.640 > 36 37 Rb 0.81399215081872 0.45838247123958 0.77470216806023 85.468 > 37 38 Rb 0.77470216806023 0.81399215081872 0.45838247123958 85.468 > 38 39 Rb 0.18600784918128 0.95838247123958 0.72529783193977 85.468 > 39 40 Rb 0.68600784918128 0.54161752876042 0.27470216806023 85.468 > 40 41 Rb 0.72529783193977 0.18600784918128 0.95838247123958 85.468 > 41 42 Rb 0.54161752876042 0.27470216806023 0.68600784918128 85.468 > 42 43 Rb 0.95838247123958 0.72529783193977 0.18600784918128 85.468 > 43 44 Rb 0.45838247123958 0.77470216806023 0.81399215081872 85.468 > 44 45 Rb 0.95838247123958 0.77470216806023 0.68600784918128 85.468 > 45 46 Rb 0.68600784918128 0.95838247123958 0.77470216806023 85.468 > 46 47 Rb 0.77470216806023 0.68600784918128 0.95838247123958 85.468 > 47 48 Rb 0.72529783193977 0.31399215081872 0.45838247123958 85.468 > 48 49 Rb 0.27470216806023 0.68600784918128 0.54161752876042 85.468 > 49 50 Rb 0.22529783193977 0.18600784918128 0.54161752876042 85.468 > 50 51 Rb 0.81399215081872 0.04161752876042 0.27470216806023 85.468 > 51 52 Rb 0.31399215081872 0.45838247123958 0.72529783193977 85.468 > 52 53 Rb 0.27470216806023 0.81399215081872 0.04161752876042 85.468 > 53 54 Rb 0.45838247123958 0.72529783193977 0.31399215081872 85.468 > 54 55 Rb 0.04161752876042 0.27470216806023 0.81399215081872 85.468 > 55 56 Rb 0.54161752876042 0.22529783193977 0.18600784918128 85.468 > 56 57 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 57 58 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 58 59 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 59 60 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 60 61 Rb 0.22529783193977 0.31399215081872 0.04161752876042 85.468 > 61 62 Rb 0.31399215081872 0.04161752876042 0.22529783193977 85.468 > 62 63 Rb 0.04161752876042 0.22529783193977 0.31399215081872 85.468 > 63 64 Rb 0.18600784918128 0.54161752876042 0.22529783193977 85.468 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5425488 0.0000000 0.0000000 0.0000000 6.5425488 0.0000000 0.0000000 0.0000000 6.5425488 -------------------------- Born effective charges -------------------------- 1 Na 0.6215293 -0.5017705 0.4735910 -0.4735910 0.6215293 -0.5017705 0.5017705 -0.4735910 0.6215293 2 Na 0.6215293 0.5017705 -0.4735910 0.4735910 0.6215293 -0.5017705 -0.5017705 -0.4735910 0.6215293 3 Na 0.6215293 -0.5017705 -0.4735910 -0.4735910 0.6215293 0.5017705 -0.5017705 0.4735910 0.6215293 4 Na 0.6215293 0.5017705 0.4735910 0.4735910 0.6215293 0.5017705 0.5017705 0.4735910 0.6215293 5 Ge -1.0350610 -0.5348096 -0.5843220 -0.5843220 -1.0350610 -0.5348096 -0.5348096 -0.5843220 -1.0350610 6 Ge -1.0350610 -0.5348096 0.5843220 -0.5843220 -1.0350610 0.5348096 0.5348096 0.5843220 -1.0350610 7 Ge -1.0350610 0.5348096 0.5843220 0.5843220 -1.0350610 -0.5348096 0.5348096 -0.5843220 -1.0350610 8 Ge -1.0350610 0.5348096 -0.5843220 0.5843220 -1.0350610 0.5348096 -0.5348096 0.5843220 -1.0350610 9 Ge -1.0313449 -0.4081373 -0.4894108 -0.3532183 -1.0158412 -0.4031632 -0.5423535 -0.4516088 -1.3010293 10 Ge -1.3010293 -0.5423535 -0.4516088 -0.4894108 -1.0313449 -0.4081373 -0.4031632 -0.3532183 -1.0158412 11 Ge -1.0158412 -0.4031632 -0.3532183 -0.4516088 -1.3010293 -0.5423535 -0.4081373 -0.4894108 -1.0313449 12 Ge -1.0158412 -0.4031632 0.3532183 -0.4516088 -1.3010293 0.5423535 0.4081373 0.4894108 -1.0313449 13 Ge -1.3010293 0.5423535 0.4516088 0.4894108 -1.0313449 -0.4081373 0.4031632 -0.3532183 -1.0158412 14 Ge -1.0158412 0.4031632 -0.3532183 0.4516088 -1.3010293 0.5423535 -0.4081373 0.4894108 -1.0313449 15 Ge -1.3010293 -0.5423535 0.4516088 -0.4894108 -1.0313449 0.4081373 0.4031632 0.3532183 -1.0158412 16 Ge -1.3010293 0.5423535 -0.4516088 0.4894108 -1.0313449 0.4081373 -0.4031632 0.3532183 -1.0158412 17 Ge -1.0158412 0.4031632 0.3532183 0.4516088 -1.3010293 -0.5423535 0.4081373 -0.4894108 -1.0313449 18 Ge -1.0350610 0.5348096 -0.5843220 0.5843220 -1.0350610 0.5348096 -0.5348096 0.5843220 -1.0350610 19 Ge -1.0313449 0.4081373 -0.4894108 0.3532183 -1.0158412 0.4031632 -0.5423535 0.4516088 -1.3010293 20 Ge -1.0313449 -0.4081373 0.4894108 -0.3532183 -1.0158412 0.4031632 0.5423535 0.4516088 -1.3010293 21 Ge -1.0313449 -0.4081373 -0.4894108 -0.3532183 -1.0158412 -0.4031632 -0.5423535 -0.4516088 -1.3010293 22 Ge -1.3010293 -0.5423535 -0.4516088 -0.4894108 -1.0313449 -0.4081373 -0.4031632 -0.3532183 -1.0158412 23 Ge -1.0158412 -0.4031632 -0.3532183 -0.4516088 -1.3010293 -0.5423535 -0.4081373 -0.4894108 -1.0313449 24 Ge -1.0158412 -0.4031632 0.3532183 -0.4516088 -1.3010293 0.5423535 0.4081373 0.4894108 -1.0313449 25 Ge -1.3010293 0.5423535 0.4516088 0.4894108 -1.0313449 -0.4081373 0.4031632 -0.3532183 -1.0158412 26 Ge -1.0158412 0.4031632 -0.3532183 0.4516088 -1.3010293 0.5423535 -0.4081373 0.4894108 -1.0313449 27 Ge -1.3010293 -0.5423535 0.4516088 -0.4894108 -1.0313449 0.4081373 0.4031632 0.3532183 -1.0158412 28 Ge -1.3010293 0.5423535 -0.4516088 0.4894108 -1.0313449 0.4081373 -0.4031632 0.3532183 -1.0158412 29 Ge -1.0158412 0.4031632 0.3532183 0.4516088 -1.3010293 -0.5423535 0.4081373 -0.4894108 -1.0313449 30 Ge -1.0313449 0.4081373 0.4894108 0.3532183 -1.0158412 -0.4031632 0.5423535 -0.4516088 -1.3010293 31 Ge -1.0313449 0.4081373 -0.4894108 0.3532183 -1.0158412 0.4031632 -0.5423535 0.4516088 -1.3010293 32 Ge -1.0313449 -0.4081373 0.4894108 -0.3532183 -1.0158412 0.4031632 0.5423535 0.4516088 -1.3010293 33 Ge -1.0350610 0.5348096 0.5843220 0.5843220 -1.0350610 -0.5348096 0.5348096 -0.5843220 -1.0350610 34 Ge -1.0350610 -0.5348096 0.5843220 -0.5843220 -1.0350610 0.5348096 0.5348096 0.5843220 -1.0350610 35 Ge -1.0313449 0.4081373 0.4894108 0.3532183 -1.0158412 -0.4031632 0.5423535 -0.4516088 -1.3010293 36 Ge -1.0350610 -0.5348096 -0.5843220 -0.5843220 -1.0350610 -0.5348096 -0.5348096 -0.5843220 -1.0350610 37 Rb 1.0078666 -0.2300312 0.3693528 -0.0522281 1.2105662 -0.1391313 0.4038509 -0.0270082 1.0596322 38 Rb 1.0596322 0.4038509 -0.0270082 0.3693528 1.0078666 -0.2300312 -0.1391313 -0.0522281 1.2105662 39 Rb 1.0078666 0.2300312 0.3693528 0.0522281 1.2105662 0.1391313 0.4038509 0.0270082 1.0596322 40 Rb 1.0078666 -0.2300312 -0.3693528 -0.0522281 1.2105662 0.1391313 -0.4038509 0.0270082 1.0596322 41 Rb 1.0596322 0.4038509 0.0270082 0.3693528 1.0078666 0.2300312 0.1391313 0.0522281 1.2105662 42 Rb 1.2105662 0.1391313 -0.0522281 0.0270082 1.0596322 -0.4038509 -0.2300312 -0.3693528 1.0078666 43 Rb 1.2105662 0.1391313 0.0522281 0.0270082 1.0596322 0.4038509 0.2300312 0.3693528 1.0078666 44 Rb 1.2105662 -0.1391313 -0.0522281 -0.0270082 1.0596322 0.4038509 -0.2300312 0.3693528 1.0078666 45 Rb 1.2105662 -0.1391313 0.0522281 -0.0270082 1.0596322 -0.4038509 0.2300312 -0.3693528 1.0078666 46 Rb 1.0078666 0.2300312 -0.3693528 0.0522281 1.2105662 -0.1391313 -0.4038509 -0.0270082 1.0596322 47 Rb 1.0596322 -0.4038509 -0.0270082 -0.3693528 1.0078666 0.2300312 -0.1391313 0.0522281 1.2105662 48 Rb 1.0596322 -0.4038509 0.0270082 -0.3693528 1.0078666 -0.2300312 0.1391313 -0.0522281 1.2105662 49 Rb 1.0596322 -0.4038509 0.0270082 -0.3693528 1.0078666 -0.2300312 0.1391313 -0.0522281 1.2105662 50 Rb 1.0596322 0.4038509 -0.0270082 0.3693528 1.0078666 -0.2300312 -0.1391313 -0.0522281 1.2105662 51 Rb 1.0078666 0.2300312 0.3693528 0.0522281 1.2105662 0.1391313 0.4038509 0.0270082 1.0596322 52 Rb 1.0078666 -0.2300312 -0.3693528 -0.0522281 1.2105662 0.1391313 -0.4038509 0.0270082 1.0596322 53 Rb 1.0596322 0.4038509 0.0270082 0.3693528 1.0078666 0.2300312 0.1391313 0.0522281 1.2105662 54 Rb 1.2105662 0.1391313 -0.0522281 0.0270082 1.0596322 -0.4038509 -0.2300312 -0.3693528 1.0078666 55 Rb 1.2105662 0.1391313 0.0522281 0.0270082 1.0596322 0.4038509 0.2300312 0.3693528 1.0078666 56 Rb 1.2105662 -0.1391313 -0.0522281 -0.0270082 1.0596322 0.4038509 -0.2300312 0.3693528 1.0078666 57 Rb 1.5888936 -0.1513659 0.0376512 0.0376512 1.5888936 -0.1513659 -0.1513659 0.0376512 1.5888936 58 Rb 1.5888936 -0.1513659 -0.0376512 0.0376512 1.5888936 0.1513659 0.1513659 -0.0376512 1.5888936 59 Rb 1.5888936 0.1513659 -0.0376512 -0.0376512 1.5888936 -0.1513659 0.1513659 0.0376512 1.5888936 60 Rb 1.5888936 0.1513659 0.0376512 -0.0376512 1.5888936 0.1513659 -0.1513659 -0.0376512 1.5888936 61 Rb 1.0596322 -0.4038509 -0.0270082 -0.3693528 1.0078666 0.2300312 -0.1391313 0.0522281 1.2105662 62 Rb 1.0078666 0.2300312 -0.3693528 0.0522281 1.2105662 -0.1391313 -0.4038509 -0.0270082 1.0596322 63 Rb 1.2105662 -0.1391313 0.0522281 -0.0270082 1.0596322 -0.4038509 0.2300312 -0.3693528 1.0078666 64 Rb 1.0078666 -0.2300312 0.3693528 -0.0522281 1.2105662 -0.1391313 0.4038509 -0.0270082 1.0596322 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzy) -0.00000000 (zzy) -0.00000000 (zyz) Max drift of fc2: -0.00000000 (yx) -0.00000000 (xy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.32, Number of G-points: 305, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.612 ( 0.000 0.000 0.000) 0.000 0.728 ( 0.000 0.000 0.000) 0.000 0.728 ( 0.000 0.000 0.000) 0.000 0.728 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.797 ( 0.000 0.000 0.000) 0.000 0.797 ( 0.000 0.000 0.000) 0.000 0.867 ( 0.000 0.000 0.000) 0.000 0.867 ( 0.000 0.000 0.000) 0.000 0.867 ( 0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.152 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.598 ( 0.000 0.000 0.000) 0.000 1.598 ( 0.000 0.000 0.000) 0.000 1.598 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.661 ( 0.000 0.000 0.000) 0.000 4.661 ( 0.000 0.000 0.000) 0.000 4.977 ( 0.000 0.000 0.000) 0.000 4.977 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.413 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.787 ( 0.000 0.000 0.000) 0.000 5.789 ( 0.000 0.000 0.000) 0.000 5.789 ( 0.000 0.000 0.000) 0.000 5.789 ( 0.000 0.000 0.000) 0.000 5.921 ( 0.000 0.000 0.000) 0.000 5.921 ( 0.000 0.000 0.000) 0.000 5.921 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 5.934 ( 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 5.947 ( 0.000 0.000 0.000) 0.000 5.947 ( 0.000 0.000 0.000) 0.000 5.947 ( 0.000 0.000 0.000) 0.000 5.953 ( 0.000 0.000 0.000) 0.000 5.953 ( 0.000 0.000 0.000) 0.000 5.957 ( 0.000 0.000 0.000) 0.000 5.957 ( 0.000 0.000 0.000) 0.000 5.957 ( 0.000 0.000 0.000) 0.000 7.620 ( 0.000 0.000 0.000) 0.000 7.635 ( 0.000 0.000 0.000) 0.000 7.635 ( 0.000 0.000 0.000) 0.000 7.635 ( 0.000 0.000 0.000) 0.000 8.213 ( 0.000 0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 8.229 ( 0.000 0.000 0.000) 0.000 8.233 ( 0.000 0.000 0.000) 0.000 8.233 ( 0.000 0.000 0.000) 0.000 8.233 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 13.322 0.000 0.000) 13.322 0.278 ( 13.940 0.000 0.000) 13.940 0.499 ( 24.065 0.000 0.000) 24.065 0.617 ( -0.769 0.000 0.000) 0.769 0.663 ( -6.206 0.000 0.000) 6.206 0.722 ( 0.011 0.000 0.000) 0.011 0.736 ( 0.709 0.000 0.000) 0.709 0.779 ( -0.671 0.000 0.000) 0.671 0.784 ( -2.176 0.000 0.000) 2.176 0.795 ( 0.117 0.000 0.000) 0.117 0.829 ( 2.796 0.000 0.000) 2.796 0.857 ( -1.224 0.000 0.000) 1.224 0.865 ( 0.149 0.000 0.000) 0.149 0.871 ( -0.472 0.000 0.000) 0.472 0.872 ( -0.367 0.000 0.000) 0.367 0.881 ( -1.902 0.000 0.000) 1.902 0.912 ( -0.188 0.000 0.000) 0.188 0.941 ( 3.950 0.000 0.000) 3.950 0.954 ( 3.596 0.000 0.000) 3.596 1.040 ( 0.676 0.000 0.000) 0.676 1.076 ( 0.491 0.000 0.000) 0.491 1.103 ( 2.929 0.000 0.000) 2.929 1.121 ( -3.550 0.000 0.000) 3.550 1.130 ( 3.628 0.000 0.000) 3.628 1.188 ( -0.523 0.000 0.000) 0.523 1.210 ( -4.978 0.000 0.000) 4.978 1.246 ( 0.503 0.000 0.000) 0.503 1.249 ( -0.805 0.000 0.000) 0.805 1.294 ( -3.344 0.000 0.000) 3.344 1.300 ( -2.955 0.000 0.000) 2.955 1.311 ( -3.023 0.000 0.000) 3.023 1.336 ( -0.234 0.000 0.000) 0.234 1.337 ( -2.679 0.000 0.000) 2.679 1.350 ( 1.389 0.000 0.000) 1.389 1.353 ( -0.700 0.000 0.000) 0.700 1.377 ( 0.838 0.000 0.000) 0.838 1.401 ( 1.059 0.000 0.000) 1.059 1.402 ( 0.718 0.000 0.000) 0.718 1.422 ( -3.919 0.000 0.000) 3.919 1.447 ( -0.160 0.000 0.000) 0.160 1.476 ( 0.337 0.000 0.000) 0.337 1.484 ( -4.363 0.000 0.000) 4.363 1.502 ( -0.574 0.000 0.000) 0.574 1.503 ( -1.520 0.000 0.000) 1.520 1.527 ( 0.344 0.000 0.000) 0.344 1.541 ( 4.651 0.000 0.000) 4.651 1.560 ( -2.613 0.000 0.000) 2.613 1.581 ( -0.314 0.000 0.000) 0.314 1.583 ( -1.751 0.000 0.000) 1.751 1.613 ( -6.259 0.000 0.000) 6.259 1.628 ( -1.369 0.000 0.000) 1.369 1.629 ( -5.013 0.000 0.000) 5.013 1.643 ( -1.710 0.000 0.000) 1.710 1.690 ( 0.829 0.000 0.000) 0.829 1.690 ( 0.892 0.000 0.000) 0.892 1.693 ( 0.791 0.000 0.000) 0.791 1.698 ( 0.104 0.000 0.000) 0.104 1.698 ( 0.514 0.000 0.000) 0.514 1.704 ( -0.720 0.000 0.000) 0.720 1.716 ( -1.499 0.000 0.000) 1.499 1.738 ( 4.015 0.000 0.000) 4.015 1.740 ( 0.358 0.000 0.000) 0.358 1.772 ( -1.194 0.000 0.000) 1.194 1.772 ( 3.433 0.000 0.000) 3.433 1.782 ( 3.940 0.000 0.000) 3.940 1.785 ( 2.497 0.000 0.000) 2.497 1.814 ( -2.625 0.000 0.000) 2.625 1.830 ( 4.117 0.000 0.000) 4.117 1.871 ( 0.217 0.000 0.000) 0.217 1.895 ( -1.031 0.000 0.000) 1.031 1.899 ( 1.426 0.000 0.000) 1.426 1.989 ( -3.400 0.000 0.000) 3.400 2.014 ( 1.240 0.000 0.000) 1.240 2.017 ( -0.603 0.000 0.000) 0.603 2.038 ( 3.687 0.000 0.000) 3.687 2.038 ( 4.181 0.000 0.000) 4.181 2.042 ( -0.781 0.000 0.000) 0.781 2.062 ( -0.940 0.000 0.000) 0.940 2.073 ( 0.835 0.000 0.000) 0.835 2.092 ( -1.542 0.000 0.000) 1.542 2.113 ( -0.737 0.000 0.000) 0.737 2.118 ( -0.144 0.000 0.000) 0.144 2.139 ( 2.336 0.000 0.000) 2.336 2.187 ( -1.917 0.000 0.000) 1.917 2.215 ( -1.903 0.000 0.000) 1.903 2.215 ( -0.671 0.000 0.000) 0.671 2.243 ( 2.411 0.000 0.000) 2.411 2.248 ( -1.003 0.000 0.000) 1.003 2.254 ( 1.226 0.000 0.000) 1.226 2.267 ( 3.872 0.000 0.000) 3.872 2.272 ( -0.401 0.000 0.000) 0.401 2.276 ( 1.235 0.000 0.000) 1.235 2.287 ( 0.624 0.000 0.000) 0.624 2.294 ( 0.344 0.000 0.000) 0.344 2.315 ( 4.402 0.000 0.000) 4.402 2.323 ( -3.717 0.000 0.000) 3.717 2.366 ( -0.368 0.000 0.000) 0.368 2.366 ( -1.209 0.000 0.000) 1.209 2.370 ( -1.284 0.000 0.000) 1.284 2.396 ( -1.561 0.000 0.000) 1.561 2.418 ( -0.970 0.000 0.000) 0.970 2.418 ( 0.527 0.000 0.000) 0.527 2.427 ( 0.412 0.000 0.000) 0.412 2.450 ( 0.388 0.000 0.000) 0.388 2.469 ( 0.732 0.000 0.000) 0.732 2.484 ( -2.558 0.000 0.000) 2.558 2.497 ( 2.575 0.000 0.000) 2.575 2.523 ( 0.198 0.000 0.000) 0.198 2.569 ( 1.977 0.000 0.000) 1.977 2.577 ( 2.323 0.000 0.000) 2.323 2.583 ( 0.189 0.000 0.000) 0.189 2.705 ( -3.548 0.000 0.000) 3.548 2.707 ( -2.987 0.000 0.000) 2.987 2.731 ( -0.730 0.000 0.000) 0.730 2.747 ( -1.736 0.000 0.000) 1.736 2.761 ( -2.501 0.000 0.000) 2.501 2.836 ( 2.201 0.000 0.000) 2.201 2.839 ( 1.172 0.000 0.000) 1.172 2.848 ( 0.016 0.000 0.000) 0.016 2.859 ( 1.431 0.000 0.000) 1.431 2.861 ( 1.623 0.000 0.000) 1.623 2.878 ( 2.880 0.000 0.000) 2.880 2.916 ( -1.535 0.000 0.000) 1.535 2.940 ( -0.646 0.000 0.000) 0.646 2.948 ( 0.596 0.000 0.000) 0.596 2.965 ( 0.419 0.000 0.000) 0.419 2.968 ( -2.314 0.000 0.000) 2.314 2.978 ( -0.657 0.000 0.000) 0.657 3.019 ( -1.090 0.000 0.000) 1.090 3.027 ( -0.436 0.000 0.000) 0.436 3.051 ( 1.533 0.000 0.000) 1.533 3.128 ( -1.598 0.000 0.000) 1.598 3.784 ( 0.211 0.000 0.000) 0.211 3.786 ( 0.137 0.000 0.000) 0.137 3.790 ( 0.767 0.000 0.000) 0.767 3.790 ( 0.767 0.000 0.000) 0.767 3.795 ( 1.064 0.000 0.000) 1.064 3.843 ( -0.924 0.000 0.000) 0.924 3.845 ( -0.649 0.000 0.000) 0.649 3.847 ( -0.674 0.000 0.000) 0.674 4.633 ( 0.235 0.000 0.000) 0.235 4.633 ( 0.254 0.000 0.000) 0.254 4.635 ( 0.453 0.000 0.000) 0.453 4.655 ( -0.334 0.000 0.000) 0.334 4.656 ( -0.319 0.000 0.000) 0.319 4.657 ( -0.437 0.000 0.000) 0.437 4.660 ( 0.038 0.000 0.000) 0.038 4.661 ( -0.013 0.000 0.000) 0.013 4.978 ( 0.108 0.000 0.000) 0.108 4.983 ( 0.549 0.000 0.000) 0.549 4.984 ( -0.100 0.000 0.000) 0.100 4.988 ( 0.344 0.000 0.000) 0.344 4.989 ( 0.293 0.000 0.000) 0.293 5.007 ( -0.431 0.000 0.000) 0.431 5.008 ( -0.265 0.000 0.000) 0.265 5.009 ( -0.278 0.000 0.000) 0.278 5.418 ( 0.452 0.000 0.000) 0.452 5.446 ( -0.753 0.000 0.000) 0.753 5.459 ( 0.495 0.000 0.000) 0.495 5.494 ( -0.996 0.000 0.000) 0.996 5.789 ( 0.135 0.000 0.000) 0.135 5.789 ( 0.037 0.000 0.000) 0.037 5.789 ( 0.049 0.000 0.000) 0.049 5.789 ( 0.075 0.000 0.000) 0.075 5.921 ( 0.005 0.000 0.000) 0.005 5.921 ( 0.055 0.000 0.000) 0.055 5.924 ( 0.301 0.000 0.000) 0.301 5.929 ( -0.380 0.000 0.000) 0.380 5.935 ( -0.670 0.000 0.000) 0.670 5.938 ( 0.335 0.000 0.000) 0.335 5.940 ( -0.401 0.000 0.000) 0.401 5.945 ( 0.004 0.000 0.000) 0.004 5.947 ( -0.056 0.000 0.000) 0.056 5.949 ( 0.040 0.000 0.000) 0.040 5.949 ( 0.062 0.000 0.000) 0.062 5.953 ( -0.005 0.000 0.000) 0.005 5.959 ( 0.193 0.000 0.000) 0.193 5.963 ( 0.381 0.000 0.000) 0.381 5.963 ( 0.461 0.000 0.000) 0.461 5.970 ( -0.267 0.000 0.000) 0.267 7.622 ( 0.267 0.000 0.000) 0.267 7.633 ( -0.175 0.000 0.000) 0.175 7.638 ( 0.372 0.000 0.000) 0.372 7.658 ( -0.439 0.000 0.000) 0.439 8.216 ( 0.238 0.000 0.000) 0.238 8.225 ( -0.128 0.000 0.000) 0.128 8.226 ( -0.005 0.000 0.000) 0.005 8.226 ( -0.005 0.000 0.000) 0.005 8.230 ( 0.078 0.000 0.000) 0.078 8.232 ( -0.034 0.000 0.000) 0.034 8.232 ( -0.018 0.000 0.000) 0.018 8.232 ( -0.015 0.000 0.000) 0.015 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( -10.766 0.000 0.000) 10.766 0.498 ( 10.766 0.000 0.000) 10.766 0.515 ( -9.962 0.000 0.000) 9.962 0.515 ( 9.962 0.000 0.000) 9.962 0.738 ( -1.644 0.000 0.000) 1.644 0.738 ( 1.644 0.000 0.000) 1.644 0.755 ( -1.104 0.000 0.000) 1.104 0.755 ( 1.104 0.000 0.000) 1.104 0.807 ( -6.088 0.000 0.000) 6.088 0.807 ( 6.088 0.000 0.000) 6.088 0.820 ( -2.253 0.000 0.000) 2.253 0.820 ( 2.253 0.000 0.000) 2.253 0.868 ( -0.359 0.000 0.000) 0.359 0.868 ( 0.359 0.000 0.000) 0.359 0.893 ( -1.688 0.000 0.000) 1.688 0.893 ( 1.688 0.000 0.000) 1.688 0.993 ( -10.326 0.000 0.000) 10.326 0.993 ( 10.326 0.000 0.000) 10.326 1.030 ( -5.153 0.000 0.000) 5.153 1.030 ( 5.153 0.000 0.000) 5.153 1.033 ( -1.205 0.000 0.000) 1.205 1.033 ( 1.205 0.000 0.000) 1.205 1.136 ( -4.270 0.000 0.000) 4.270 1.136 ( 4.270 0.000 0.000) 4.270 1.194 ( -5.957 0.000 0.000) 5.957 1.194 ( 5.957 0.000 0.000) 5.957 1.210 ( -5.954 0.000 0.000) 5.954 1.210 ( 5.954 0.000 0.000) 5.954 1.261 ( -1.236 0.000 0.000) 1.236 1.261 ( 1.236 0.000 0.000) 1.236 1.278 ( -4.403 0.000 0.000) 4.403 1.278 ( 4.403 0.000 0.000) 4.403 1.342 ( -0.649 0.000 0.000) 0.649 1.342 ( 0.649 0.000 0.000) 0.649 1.390 ( -2.613 0.000 0.000) 2.613 1.390 ( 2.613 0.000 0.000) 2.613 1.404 ( -0.644 0.000 0.000) 0.644 1.404 ( 0.644 0.000 0.000) 0.644 1.429 ( -2.129 0.000 0.000) 2.129 1.429 ( 2.129 0.000 0.000) 2.129 1.445 ( -5.377 0.000 0.000) 5.377 1.445 ( 5.377 0.000 0.000) 5.377 1.486 ( -0.506 0.000 0.000) 0.506 1.486 ( 0.506 0.000 0.000) 0.506 1.529 ( -2.702 0.000 0.000) 2.702 1.529 ( 2.702 0.000 0.000) 2.702 1.543 ( -1.614 0.000 0.000) 1.614 1.543 ( 1.614 0.000 0.000) 1.614 1.559 ( -0.274 0.000 0.000) 0.274 1.559 ( 0.274 0.000 0.000) 0.274 1.623 ( -0.385 0.000 0.000) 0.385 1.623 ( 0.385 0.000 0.000) 0.385 1.678 ( -4.379 0.000 0.000) 4.379 1.678 ( 4.379 0.000 0.000) 4.379 1.695 ( -0.067 0.000 0.000) 0.067 1.695 ( 0.067 0.000 0.000) 0.067 1.697 ( -0.289 0.000 0.000) 0.289 1.697 ( 0.289 0.000 0.000) 0.289 1.710 ( -1.686 0.000 0.000) 1.686 1.710 ( 1.686 0.000 0.000) 1.686 1.726 ( -1.595 0.000 0.000) 1.595 1.726 ( 1.595 0.000 0.000) 1.595 1.795 ( -1.698 0.000 0.000) 1.698 1.795 ( 1.698 0.000 0.000) 1.698 1.815 ( -0.549 0.000 0.000) 0.549 1.815 ( 0.549 0.000 0.000) 0.549 1.882 ( -3.930 0.000 0.000) 3.930 1.882 ( 3.930 0.000 0.000) 3.930 1.883 ( -1.143 0.000 0.000) 1.143 1.883 ( 1.143 0.000 0.000) 1.143 1.898 ( -0.458 0.000 0.000) 0.458 1.898 ( 0.458 0.000 0.000) 0.458 2.029 ( -0.321 0.000 0.000) 0.321 2.029 ( 0.321 0.000 0.000) 0.321 2.036 ( -1.923 0.000 0.000) 1.923 2.036 ( 1.923 0.000 0.000) 1.923 2.062 ( -1.172 0.000 0.000) 1.172 2.062 ( 1.172 0.000 0.000) 1.172 2.110 ( -0.372 0.000 0.000) 0.372 2.110 ( 0.372 0.000 0.000) 0.372 2.112 ( -0.811 0.000 0.000) 0.811 2.112 ( 0.811 0.000 0.000) 0.811 2.173 ( -0.112 0.000 0.000) 0.112 2.173 ( 0.112 0.000 0.000) 0.112 2.199 ( -0.663 0.000 0.000) 0.663 2.199 ( 0.663 0.000 0.000) 0.663 2.224 ( -1.836 0.000 0.000) 1.836 2.224 ( 1.836 0.000 0.000) 1.836 2.265 ( -0.569 0.000 0.000) 0.569 2.265 ( 0.569 0.000 0.000) 0.569 2.290 ( -1.097 0.000 0.000) 1.097 2.290 ( 1.097 0.000 0.000) 1.097 2.296 ( -0.613 0.000 0.000) 0.613 2.296 ( 0.613 0.000 0.000) 0.613 2.344 ( -2.047 0.000 0.000) 2.047 2.344 ( 2.047 0.000 0.000) 2.047 2.351 ( -2.573 0.000 0.000) 2.573 2.351 ( 2.573 0.000 0.000) 2.573 2.372 ( -2.450 0.000 0.000) 2.450 2.372 ( 2.450 0.000 0.000) 2.450 2.406 ( -2.626 0.000 0.000) 2.626 2.406 ( 2.626 0.000 0.000) 2.626 2.453 ( -1.536 0.000 0.000) 1.536 2.453 ( 1.536 0.000 0.000) 1.536 2.469 ( -0.798 0.000 0.000) 0.798 2.469 ( 0.798 0.000 0.000) 0.798 2.514 ( -0.484 0.000 0.000) 0.484 2.514 ( 0.484 0.000 0.000) 0.484 2.592 ( -0.682 0.000 0.000) 0.682 2.592 ( 0.682 0.000 0.000) 0.682 2.638 ( -3.787 0.000 0.000) 3.787 2.638 ( 3.787 0.000 0.000) 3.787 2.700 ( -3.167 0.000 0.000) 3.167 2.700 ( 3.167 0.000 0.000) 3.167 2.723 ( -0.365 0.000 0.000) 0.365 2.723 ( 0.365 0.000 0.000) 0.365 2.848 ( -0.090 0.000 0.000) 0.090 2.848 ( 0.090 0.000 0.000) 0.090 2.888 ( -1.535 0.000 0.000) 1.535 2.888 ( 1.535 0.000 0.000) 1.535 2.895 ( -2.294 0.000 0.000) 2.294 2.895 ( 2.294 0.000 0.000) 2.294 2.921 ( -1.489 0.000 0.000) 1.489 2.921 ( 1.489 0.000 0.000) 1.489 2.921 ( -1.434 0.000 0.000) 1.434 2.921 ( 1.434 0.000 0.000) 1.434 2.969 ( -0.244 0.000 0.000) 0.244 2.969 ( 0.244 0.000 0.000) 0.244 3.019 ( -0.582 0.000 0.000) 0.582 3.019 ( 0.582 0.000 0.000) 0.582 3.089 ( -2.227 0.000 0.000) 2.227 3.089 ( 2.227 0.000 0.000) 2.227 3.787 ( -0.034 0.000 0.000) 0.034 3.787 ( 0.034 0.000 0.000) 0.034 3.802 ( -0.017 0.000 0.000) 0.017 3.802 ( 0.017 0.000 0.000) 0.017 3.820 ( -1.393 0.000 0.000) 1.393 3.820 ( 1.393 0.000 0.000) 1.393 3.836 ( -0.051 0.000 0.000) 0.051 3.836 ( 0.051 0.000 0.000) 0.051 4.637 ( -0.027 0.000 0.000) 0.027 4.637 ( 0.027 0.000 0.000) 0.027 4.646 ( -0.632 0.000 0.000) 0.632 4.646 ( 0.632 0.000 0.000) 0.632 4.651 ( -0.021 0.000 0.000) 0.021 4.651 ( 0.021 0.000 0.000) 0.021 4.660 ( -0.036 0.000 0.000) 0.036 4.660 ( 0.036 0.000 0.000) 0.036 4.981 ( -0.148 0.000 0.000) 0.148 4.981 ( 0.148 0.000 0.000) 0.148 4.994 ( -0.004 0.000 0.000) 0.004 4.994 ( 0.004 0.000 0.000) 0.004 4.996 ( -0.684 0.000 0.000) 0.684 4.996 ( 0.684 0.000 0.000) 0.684 5.004 ( -0.033 0.000 0.000) 0.033 5.004 ( 0.033 0.000 0.000) 0.033 5.430 ( -0.819 0.000 0.000) 0.819 5.430 ( 0.819 0.000 0.000) 0.819 5.473 ( -1.008 0.000 0.000) 1.008 5.473 ( 1.008 0.000 0.000) 1.008 5.790 ( -0.017 0.000 0.000) 0.017 5.790 ( 0.017 0.000 0.000) 0.017 5.790 ( -0.007 0.000 0.000) 0.007 5.790 ( 0.007 0.000 0.000) 0.007 5.923 ( -0.148 0.000 0.000) 0.148 5.923 ( 0.148 0.000 0.000) 0.148 5.926 ( -0.293 0.000 0.000) 0.293 5.926 ( 0.293 0.000 0.000) 0.293 5.932 ( -0.454 0.000 0.000) 0.454 5.932 ( 0.454 0.000 0.000) 0.454 5.945 ( -0.333 0.000 0.000) 0.333 5.945 ( 0.333 0.000 0.000) 0.333 5.946 ( -0.029 0.000 0.000) 0.029 5.946 ( 0.029 0.000 0.000) 0.029 5.952 ( -0.132 0.000 0.000) 0.132 5.952 ( 0.132 0.000 0.000) 0.132 5.964 ( -0.310 0.000 0.000) 0.310 5.964 ( 0.310 0.000 0.000) 0.310 5.967 ( -0.032 0.000 0.000) 0.032 5.967 ( 0.032 0.000 0.000) 0.032 7.628 ( -0.310 0.000 0.000) 0.310 7.628 ( 0.310 0.000 0.000) 0.310 7.648 ( -0.568 0.000 0.000) 0.568 7.648 ( 0.568 0.000 0.000) 0.568 8.221 ( -0.266 0.000 0.000) 0.266 8.221 ( 0.266 0.000 0.000) 0.266 8.226 ( -0.004 0.000 0.000) 0.004 8.226 ( 0.004 0.000 0.000) 0.004 8.231 ( -0.075 0.000 0.000) 0.075 8.231 ( 0.075 0.000 0.000) 0.075 8.232 ( -0.008 0.000 0.000) 0.008 8.232 ( 0.008 0.000 0.000) 0.008 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 8.602 9.554 0.000) 12.856 0.427 ( 10.517 9.419 0.000) 14.118 0.631 ( 0.687 -0.344 0.000) 0.768 0.636 ( 11.070 11.173 0.000) 15.728 0.673 ( 1.711 -2.975 0.000) 3.432 0.686 ( -4.151 1.916 0.000) 4.572 0.697 ( -1.494 -1.620 0.000) 2.204 0.748 ( -1.255 0.464 0.000) 1.338 0.780 ( -0.245 -2.491 0.000) 2.503 0.808 ( 0.701 1.786 0.000) 1.919 0.816 ( 0.560 -1.462 0.000) 1.566 0.857 ( 0.887 2.021 0.000) 2.207 0.864 ( -3.398 1.525 0.000) 3.725 0.876 ( 0.534 -1.625 0.000) 1.710 0.891 ( 0.683 0.895 0.000) 1.126 0.908 ( -0.258 0.793 0.000) 0.834 0.922 ( 2.403 -1.014 0.000) 2.608 0.964 ( 4.334 1.837 0.000) 4.707 0.970 ( -4.026 0.935 0.000) 4.134 1.041 ( 6.900 0.518 0.000) 6.919 1.074 ( -0.984 -1.195 0.000) 1.547 1.116 ( 1.324 -0.854 0.000) 1.575 1.133 ( 0.386 3.104 0.000) 3.128 1.135 ( -0.372 1.229 0.000) 1.284 1.184 ( -1.107 -1.307 0.000) 1.713 1.221 ( -0.159 1.330 0.000) 1.339 1.224 ( -3.985 1.265 0.000) 4.181 1.247 ( -3.561 -2.021 0.000) 4.095 1.263 ( 4.374 -1.694 0.000) 4.691 1.292 ( 0.147 -2.329 0.000) 2.334 1.303 ( 0.434 -1.777 0.000) 1.829 1.315 ( -3.608 -0.717 0.000) 3.679 1.329 ( -0.984 -1.538 0.000) 1.826 1.333 ( -2.229 0.357 0.000) 2.257 1.368 ( -1.243 1.251 0.000) 1.764 1.378 ( 3.275 -0.909 0.000) 3.399 1.389 ( -0.132 0.356 0.000) 0.380 1.397 ( -0.253 2.072 0.000) 2.087 1.410 ( -1.118 -4.541 0.000) 4.677 1.433 ( -2.618 -0.292 0.000) 2.634 1.476 ( 0.277 0.444 0.000) 0.523 1.480 ( -0.962 -1.406 0.000) 1.703 1.500 ( -0.769 -0.711 0.000) 1.048 1.506 ( -1.433 0.479 0.000) 1.511 1.539 ( 0.751 -2.635 0.000) 2.740 1.544 ( -1.252 -2.612 0.000) 2.896 1.546 ( -1.436 1.072 0.000) 1.791 1.568 ( 0.479 1.387 0.000) 1.467 1.578 ( 1.394 -0.185 0.000) 1.406 1.590 ( -0.775 -2.820 0.000) 2.924 1.604 ( -3.317 -0.196 0.000) 3.323 1.634 ( -0.242 -3.340 0.000) 3.349 1.643 ( -0.046 -0.977 0.000) 0.978 1.663 ( -0.623 -0.650 0.000) 0.900 1.673 ( -2.375 0.106 0.000) 2.377 1.683 ( -0.954 -1.019 0.000) 1.396 1.687 ( -0.856 -0.623 0.000) 1.059 1.703 ( 1.676 -0.978 0.000) 1.940 1.710 ( -1.836 1.338 0.000) 2.271 1.718 ( -0.621 -1.101 0.000) 1.264 1.719 ( -0.546 1.766 0.000) 1.849 1.743 ( -0.159 1.533 0.000) 1.542 1.773 ( 2.546 0.205 0.000) 2.555 1.775 ( 1.074 2.757 0.000) 2.959 1.817 ( -1.245 0.468 0.000) 1.330 1.818 ( 2.639 -3.092 0.000) 4.065 1.824 ( -0.929 2.872 0.000) 3.018 1.836 ( 1.419 -1.009 0.000) 1.741 1.857 ( 2.183 3.083 0.000) 3.778 1.884 ( 0.562 -1.435 0.000) 1.541 1.919 ( 1.801 -2.297 0.000) 2.919 1.955 ( -2.195 3.638 0.000) 4.249 1.998 ( 0.168 -3.770 0.000) 3.774 1.999 ( -3.331 0.207 0.000) 3.337 2.025 ( 1.013 1.030 0.000) 1.445 2.041 ( -1.046 -0.851 0.000) 1.348 2.042 ( -1.242 -1.432 0.000) 1.895 2.075 ( 1.001 -0.142 0.000) 1.011 2.089 ( -0.304 1.988 0.000) 2.011 2.101 ( 1.832 1.573 0.000) 2.415 2.128 ( 0.812 1.846 0.000) 2.017 2.130 ( 0.813 1.106 0.000) 1.373 2.152 ( 2.917 -0.061 0.000) 2.917 2.193 ( -0.100 0.113 0.000) 0.151 2.212 ( -1.775 -1.767 0.000) 2.504 2.230 ( 2.330 -1.794 0.000) 2.940 2.231 ( -1.566 1.594 0.000) 2.235 2.246 ( -0.610 1.369 0.000) 1.498 2.251 ( -0.858 0.639 0.000) 1.070 2.265 ( 0.350 -0.643 0.000) 0.732 2.280 ( 0.096 0.816 0.000) 0.821 2.292 ( -0.129 1.351 0.000) 1.357 2.301 ( 4.111 -1.178 0.000) 4.276 2.302 ( 0.436 0.113 0.000) 0.450 2.311 ( -0.351 3.041 0.000) 3.061 2.334 ( -0.911 -0.343 0.000) 0.973 2.358 ( 2.429 -1.915 0.000) 3.093 2.363 ( 0.361 1.687 0.000) 1.726 2.371 ( -0.215 -1.108 0.000) 1.129 2.386 ( -1.573 -1.337 0.000) 2.064 2.407 ( -0.261 2.771 0.000) 2.784 2.435 ( -0.292 2.020 0.000) 2.041 2.453 ( 1.543 1.115 0.000) 1.903 2.460 ( 2.198 -1.750 0.000) 2.809 2.473 ( -1.156 -1.827 0.000) 2.162 2.488 ( -1.262 -0.147 0.000) 1.271 2.499 ( 2.090 -0.177 0.000) 2.098 2.516 ( -0.489 1.633 0.000) 1.705 2.557 ( -1.087 -0.186 0.000) 1.102 2.563 ( -0.922 0.354 0.000) 0.988 2.606 ( 1.968 0.983 0.000) 2.200 2.649 ( -2.960 -3.234 0.000) 4.385 2.717 ( -2.685 -3.000 0.000) 4.026 2.732 ( -1.488 1.918 0.000) 2.428 2.750 ( 2.583 -3.277 0.000) 4.172 2.769 ( 0.550 1.780 0.000) 1.863 2.813 ( -1.604 2.474 0.000) 2.949 2.839 ( 0.933 0.592 0.000) 1.105 2.856 ( 1.541 -0.432 0.000) 1.601 2.868 ( 1.032 0.682 0.000) 1.236 2.875 ( 2.365 0.942 0.000) 2.546 2.881 ( 0.579 1.615 0.000) 1.716 2.920 ( -1.585 -0.419 0.000) 1.639 2.927 ( -0.334 -1.590 0.000) 1.624 2.929 ( -2.024 -2.415 0.000) 3.151 2.960 ( -1.083 0.400 0.000) 1.154 2.969 ( 0.477 -0.295 0.000) 0.561 2.981 ( -0.063 -0.395 0.000) 0.400 3.025 ( 0.000 0.173 0.000) 0.173 3.030 ( 1.033 -1.440 0.000) 1.772 3.047 ( -0.438 1.715 0.000) 1.770 3.107 ( -2.105 -1.521 0.000) 2.598 3.785 ( 0.138 0.083 0.000) 0.161 3.787 ( -0.011 0.438 0.000) 0.439 3.791 ( 0.591 -0.055 0.000) 0.593 3.801 ( 0.702 0.720 0.000) 1.005 3.805 ( 0.770 0.914 0.000) 1.195 3.831 ( -1.021 -0.662 0.000) 1.217 3.840 ( -0.308 -0.586 0.000) 0.662 3.847 ( -0.344 -0.350 0.000) 0.491 4.635 ( 0.241 0.222 0.000) 0.327 4.637 ( 0.202 0.402 0.000) 0.450 4.637 ( 0.407 0.228 0.000) 0.467 4.653 ( -0.210 -0.242 0.000) 0.320 4.655 ( -0.281 -0.186 0.000) 0.337 4.656 ( -0.042 -0.244 0.000) 0.247 4.656 ( -0.263 -0.054 0.000) 0.268 4.658 ( -0.121 -0.193 0.000) 0.228 4.981 ( 0.138 0.182 0.000) 0.228 4.984 ( 0.332 0.074 0.000) 0.341 4.987 ( -0.148 0.249 0.000) 0.290 4.989 ( 0.383 0.150 0.000) 0.412 4.991 ( 0.215 0.263 0.000) 0.340 5.004 ( -0.423 -0.280 0.000) 0.507 5.005 ( -0.170 -0.334 0.000) 0.375 5.008 ( -0.195 -0.169 0.000) 0.258 5.421 ( 0.381 0.380 0.000) 0.538 5.449 ( -0.838 0.329 0.000) 0.901 5.449 ( 0.334 -0.856 0.000) 0.919 5.477 ( -1.127 -1.097 0.000) 1.573 5.789 ( 0.061 0.086 0.000) 0.106 5.790 ( 0.101 0.166 0.000) 0.194 5.791 ( 0.161 0.084 0.000) 0.182 5.794 ( 0.167 0.149 0.000) 0.223 5.920 ( 0.002 -0.028 0.000) 0.028 5.923 ( -0.039 0.184 0.000) 0.188 5.925 ( 0.315 0.091 0.000) 0.328 5.929 ( -0.423 0.042 0.000) 0.425 5.929 ( -0.070 -0.386 0.000) 0.392 5.936 ( 0.105 -0.484 0.000) 0.495 5.939 ( -0.130 -0.214 0.000) 0.250 5.941 ( -0.315 -0.009 0.000) 0.315 5.944 ( -0.194 0.250 0.000) 0.317 5.944 ( 0.059 -0.106 0.000) 0.121 5.951 ( -0.192 -0.167 0.000) 0.255 5.951 ( -0.226 -0.264 0.000) 0.347 5.965 ( 0.507 0.408 0.000) 0.651 5.967 ( 0.283 0.445 0.000) 0.528 5.968 ( 0.366 0.329 0.000) 0.492 5.975 ( 0.114 0.069 0.000) 0.133 7.625 ( 0.284 0.279 0.000) 0.398 7.637 ( 0.348 -0.193 0.000) 0.398 7.637 ( -0.180 0.358 0.000) 0.401 7.654 ( -0.379 -0.371 0.000) 0.530 8.218 ( 0.197 0.198 0.000) 0.279 8.225 ( -0.088 0.023 0.000) 0.091 8.225 ( 0.027 -0.094 0.000) 0.098 8.226 ( -0.010 -0.001 0.000) 0.010 8.230 ( 0.049 0.049 0.000) 0.069 8.232 ( -0.019 -0.022 0.000) 0.029 8.232 ( -0.021 -0.020 0.000) 0.029 8.232 ( -0.016 -0.014 0.000) 0.021 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -6.845 4.941 0.000) 8.442 0.546 ( 6.845 4.941 0.000) 8.442 0.594 ( -3.926 3.837 0.000) 5.490 0.594 ( 3.926 3.837 0.000) 5.490 0.699 ( -0.770 -1.660 0.000) 1.830 0.699 ( 0.770 -1.660 0.000) 1.830 0.743 ( -3.564 0.232 0.000) 3.572 0.743 ( 3.564 0.232 0.000) 3.572 0.788 ( -2.233 -1.327 0.000) 2.597 0.788 ( 2.233 -1.327 0.000) 2.597 0.816 ( -0.327 2.003 0.000) 2.029 0.816 ( 0.327 2.003 0.000) 2.029 0.877 ( -0.950 -0.833 0.000) 1.264 0.877 ( 0.950 -0.833 0.000) 1.264 0.918 ( -1.036 0.481 0.000) 1.142 0.918 ( 1.036 0.481 0.000) 1.142 0.976 ( -1.236 -1.237 0.000) 1.749 0.976 ( 1.236 -1.237 0.000) 1.749 1.050 ( -5.147 0.081 0.000) 5.148 1.050 ( 5.147 0.081 0.000) 5.148 1.103 ( -0.186 0.180 0.000) 0.259 1.103 ( 0.186 0.180 0.000) 0.259 1.122 ( -3.313 3.581 0.000) 4.878 1.122 ( 3.313 3.581 0.000) 4.878 1.189 ( -4.117 1.871 0.000) 4.522 1.189 ( 4.117 1.871 0.000) 4.522 1.208 ( -4.746 1.149 0.000) 4.883 1.208 ( 4.746 1.149 0.000) 4.883 1.251 ( -4.037 0.236 0.000) 4.043 1.251 ( 4.037 0.236 0.000) 4.043 1.313 ( -0.187 -1.275 0.000) 1.289 1.313 ( 0.187 -1.275 0.000) 1.289 1.329 ( -1.811 -2.474 0.000) 3.066 1.329 ( 1.811 -2.474 0.000) 3.066 1.362 ( -2.777 1.131 0.000) 2.998 1.362 ( 2.777 1.131 0.000) 2.998 1.392 ( -1.191 -1.229 0.000) 1.712 1.392 ( 1.191 -1.229 0.000) 1.712 1.429 ( -0.007 -0.160 0.000) 0.160 1.429 ( 0.007 -0.160 0.000) 0.160 1.461 ( -0.233 -0.361 0.000) 0.430 1.461 ( 0.233 -0.361 0.000) 0.430 1.476 ( -1.277 0.238 0.000) 1.299 1.476 ( 1.277 0.238 0.000) 1.299 1.513 ( -0.793 -0.659 0.000) 1.031 1.513 ( 0.793 -0.659 0.000) 1.031 1.547 ( -0.060 0.770 0.000) 0.773 1.547 ( 0.060 0.770 0.000) 0.773 1.593 ( -0.084 1.659 0.000) 1.661 1.593 ( 0.084 1.659 0.000) 1.661 1.617 ( -1.455 -0.800 0.000) 1.660 1.617 ( 1.455 -0.800 0.000) 1.660 1.644 ( -1.169 -2.805 0.000) 3.039 1.644 ( 1.169 -2.805 0.000) 3.039 1.672 ( -0.219 -1.924 0.000) 1.936 1.672 ( 0.219 -1.924 0.000) 1.936 1.686 ( -1.342 0.143 0.000) 1.349 1.686 ( 1.342 0.143 0.000) 1.349 1.705 ( -1.030 0.021 0.000) 1.031 1.705 ( 1.030 0.021 0.000) 1.031 1.735 ( -0.205 -0.976 0.000) 0.997 1.735 ( 0.205 -0.976 0.000) 0.997 1.780 ( -0.253 1.654 0.000) 1.674 1.780 ( 0.253 1.654 0.000) 1.674 1.838 ( -1.593 0.186 0.000) 1.604 1.838 ( 1.593 0.186 0.000) 1.604 1.855 ( -0.433 -2.336 0.000) 2.376 1.855 ( 0.433 -2.336 0.000) 2.376 1.880 ( -0.183 -0.959 0.000) 0.976 1.880 ( 0.183 -0.959 0.000) 0.976 1.931 ( -0.266 0.946 0.000) 0.983 1.931 ( 0.266 0.946 0.000) 0.983 1.987 ( -2.814 -2.111 0.000) 3.518 1.987 ( 2.814 -2.111 0.000) 3.518 2.013 ( -1.340 -2.093 0.000) 2.485 2.013 ( 1.340 -2.093 0.000) 2.485 2.056 ( -2.081 1.814 0.000) 2.761 2.056 ( 2.081 1.814 0.000) 2.761 2.113 ( -0.929 0.686 0.000) 1.155 2.113 ( 0.929 0.686 0.000) 1.155 2.154 ( -2.199 0.416 0.000) 2.238 2.154 ( 2.199 0.416 0.000) 2.238 2.181 ( -0.660 0.869 0.000) 1.091 2.181 ( 0.660 0.869 0.000) 1.091 2.202 ( -1.797 0.739 0.000) 1.943 2.202 ( 1.797 0.739 0.000) 1.943 2.232 ( -1.161 -0.613 0.000) 1.313 2.232 ( 1.161 -0.613 0.000) 1.313 2.258 ( -1.224 2.409 0.000) 2.702 2.258 ( 1.224 2.409 0.000) 2.702 2.290 ( -1.496 -0.949 0.000) 1.772 2.290 ( 1.496 -0.949 0.000) 1.772 2.319 ( -0.180 1.136 0.000) 1.150 2.319 ( 0.180 1.136 0.000) 1.150 2.336 ( -2.724 -0.097 0.000) 2.726 2.336 ( 2.724 -0.097 0.000) 2.726 2.350 ( -1.584 -0.221 0.000) 1.599 2.350 ( 1.584 -0.221 0.000) 1.599 2.406 ( -1.135 2.703 0.000) 2.932 2.406 ( 1.135 2.703 0.000) 2.932 2.413 ( -4.027 -0.685 0.000) 4.085 2.413 ( 4.027 -0.685 0.000) 4.085 2.445 ( -1.815 0.345 0.000) 1.847 2.445 ( 1.815 0.345 0.000) 1.847 2.480 ( -0.218 0.478 0.000) 0.525 2.480 ( 0.218 0.478 0.000) 0.525 2.517 ( -0.053 0.274 0.000) 0.279 2.517 ( 0.053 0.274 0.000) 0.279 2.552 ( -0.516 -2.036 0.000) 2.100 2.552 ( 0.516 -2.036 0.000) 2.100 2.637 ( -0.867 -3.335 0.000) 3.446 2.637 ( 0.867 -3.335 0.000) 3.446 2.679 ( -1.966 2.261 0.000) 2.997 2.679 ( 1.966 2.261 0.000) 2.997 2.779 ( -0.223 2.981 0.000) 2.989 2.779 ( 0.223 2.981 0.000) 2.989 2.833 ( -2.781 -2.817 0.000) 3.958 2.833 ( 2.781 -2.817 0.000) 3.958 2.882 ( -1.777 0.840 0.000) 1.965 2.882 ( 1.777 0.840 0.000) 1.965 2.895 ( -0.850 -1.496 0.000) 1.720 2.895 ( 0.850 -1.496 0.000) 1.720 2.901 ( -0.792 0.595 0.000) 0.990 2.901 ( 0.792 0.595 0.000) 0.990 2.929 ( -2.122 0.580 0.000) 2.200 2.929 ( 2.122 0.580 0.000) 2.200 2.977 ( -0.295 -0.047 0.000) 0.299 2.977 ( 0.295 -0.047 0.000) 0.299 3.034 ( -0.819 0.984 0.000) 1.280 3.034 ( 0.819 0.984 0.000) 1.280 3.060 ( -2.283 -2.121 0.000) 3.116 3.060 ( 2.283 -2.121 0.000) 3.116 3.787 ( -0.021 0.134 0.000) 0.135 3.787 ( 0.021 0.134 0.000) 0.135 3.809 ( -1.059 -0.772 0.000) 1.310 3.809 ( 1.059 -0.772 0.000) 1.310 3.813 ( -0.104 0.859 0.000) 0.865 3.813 ( 0.104 0.859 0.000) 0.865 3.838 ( -0.333 -0.062 0.000) 0.338 3.838 ( 0.333 -0.062 0.000) 0.338 4.639 ( -0.104 0.285 0.000) 0.304 4.639 ( 0.104 0.285 0.000) 0.304 4.647 ( -0.527 0.118 0.000) 0.540 4.647 ( 0.527 0.118 0.000) 0.540 4.650 ( -0.050 -0.087 0.000) 0.100 4.650 ( 0.050 -0.087 0.000) 0.100 4.657 ( -0.037 -0.321 0.000) 0.324 4.657 ( 0.037 -0.321 0.000) 0.324 4.984 ( -0.143 0.234 0.000) 0.274 4.984 ( 0.143 0.234 0.000) 0.274 4.993 ( -0.443 -0.197 0.000) 0.485 4.993 ( 0.443 -0.197 0.000) 0.485 4.995 ( -0.169 0.126 0.000) 0.211 4.995 ( 0.169 0.126 0.000) 0.211 5.003 ( -0.121 -0.137 0.000) 0.183 5.003 ( 0.121 -0.137 0.000) 0.183 5.432 ( -0.785 0.261 0.000) 0.827 5.432 ( 0.785 0.261 0.000) 0.827 5.459 ( -0.736 -1.116 0.000) 1.337 5.459 ( 0.736 -1.116 0.000) 1.337 5.791 ( -0.050 0.169 0.000) 0.176 5.791 ( 0.050 0.169 0.000) 0.176 5.794 ( -0.106 0.176 0.000) 0.205 5.794 ( 0.106 0.176 0.000) 0.205 5.922 ( -0.171 -0.045 0.000) 0.177 5.922 ( 0.171 -0.045 0.000) 0.177 5.926 ( -0.137 -0.044 0.000) 0.143 5.926 ( 0.137 -0.044 0.000) 0.143 5.933 ( -0.433 0.126 0.000) 0.451 5.933 ( 0.433 0.126 0.000) 0.451 5.938 ( -0.037 -0.362 0.000) 0.364 5.938 ( 0.037 -0.362 0.000) 0.364 5.945 ( -0.185 -0.015 0.000) 0.186 5.945 ( 0.185 -0.015 0.000) 0.186 5.948 ( -0.084 -0.293 0.000) 0.305 5.948 ( 0.084 -0.293 0.000) 0.305 5.970 ( -0.000 0.404 0.000) 0.404 5.970 ( 0.000 0.404 0.000) 0.404 5.974 ( -0.217 0.362 0.000) 0.422 5.974 ( 0.217 0.362 0.000) 0.422 7.632 ( -0.339 0.319 0.000) 0.466 7.632 ( 0.339 0.319 0.000) 0.466 7.645 ( -0.519 -0.259 0.000) 0.580 7.645 ( 0.519 -0.259 0.000) 0.580 8.222 ( -0.213 0.107 0.000) 0.238 8.222 ( 0.213 0.107 0.000) 0.238 8.226 ( -0.018 -0.030 0.000) 0.035 8.226 ( 0.018 -0.030 0.000) 0.035 8.231 ( -0.059 0.006 0.000) 0.059 8.231 ( 0.059 0.006 0.000) 0.059 8.232 ( -0.007 -0.019 0.000) 0.021 8.232 ( 0.007 -0.019 0.000) 0.021 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 3.580 -7.564 0.000) 8.369 0.556 ( 3.580 7.564 0.000) 8.369 0.581 ( 6.061 -6.556 0.000) 8.928 0.581 ( 6.061 6.556 0.000) 8.928 0.703 ( -2.480 -0.576 0.000) 2.546 0.703 ( -2.480 0.576 0.000) 2.546 0.707 ( -1.257 -2.907 0.000) 3.167 0.707 ( -1.257 2.907 0.000) 3.167 0.819 ( -0.301 -1.301 0.000) 1.335 0.819 ( -0.301 1.301 0.000) 1.335 0.867 ( 1.853 -2.221 0.000) 2.892 0.867 ( 1.853 2.221 0.000) 2.892 0.883 ( 2.195 -1.894 0.000) 2.899 0.883 ( 2.195 1.894 0.000) 2.899 0.893 ( 0.264 -0.288 0.000) 0.391 0.893 ( 0.264 0.288 0.000) 0.391 0.989 ( -3.107 -5.789 0.000) 6.570 0.989 ( -3.107 5.789 0.000) 6.570 0.997 ( -2.766 -0.772 0.000) 2.872 0.997 ( -2.766 0.772 0.000) 2.872 1.064 ( 4.252 -2.444 0.000) 4.904 1.064 ( 4.252 2.444 0.000) 4.904 1.134 ( 2.901 -0.849 0.000) 3.023 1.134 ( 2.901 0.849 0.000) 3.023 1.194 ( 0.135 -4.200 0.000) 4.203 1.194 ( 0.135 4.200 0.000) 4.203 1.257 ( -2.244 -2.129 0.000) 3.093 1.257 ( -2.244 2.129 0.000) 3.093 1.269 ( 2.467 -3.228 0.000) 4.063 1.269 ( 2.467 3.228 0.000) 4.063 1.308 ( -0.724 -3.548 0.000) 3.621 1.308 ( -0.724 3.548 0.000) 3.621 1.313 ( 3.722 -3.614 0.000) 5.188 1.313 ( 3.722 3.614 0.000) 5.188 1.378 ( -1.189 -3.801 0.000) 3.982 1.378 ( -1.189 3.801 0.000) 3.982 1.386 ( -3.352 -1.719 0.000) 3.767 1.386 ( -3.352 1.719 0.000) 3.767 1.403 ( -1.421 -1.013 0.000) 1.745 1.403 ( -1.421 1.013 0.000) 1.745 1.446 ( -0.354 -2.136 0.000) 2.165 1.446 ( -0.354 2.136 0.000) 2.165 1.502 ( 0.489 -1.295 0.000) 1.384 1.502 ( 0.489 1.295 0.000) 1.384 1.513 ( -0.529 -3.283 0.000) 3.325 1.513 ( -0.529 3.283 0.000) 3.325 1.541 ( 1.812 -2.657 0.000) 3.216 1.541 ( 1.812 2.657 0.000) 3.216 1.588 ( 1.221 -1.506 0.000) 1.939 1.588 ( 1.221 1.506 0.000) 1.939 1.608 ( -0.920 -0.114 0.000) 0.927 1.608 ( -0.920 0.114 0.000) 0.927 1.643 ( -2.110 -3.139 0.000) 3.782 1.643 ( -2.110 3.139 0.000) 3.782 1.676 ( -2.657 -0.137 0.000) 2.661 1.676 ( -2.657 0.137 0.000) 2.661 1.693 ( -0.412 -0.588 0.000) 0.718 1.693 ( -0.412 0.588 0.000) 0.718 1.727 ( -0.604 -0.592 0.000) 0.846 1.727 ( -0.604 0.592 0.000) 0.846 1.735 ( 1.889 -3.258 0.000) 3.765 1.735 ( 1.889 3.258 0.000) 3.765 1.784 ( -0.354 -0.284 0.000) 0.454 1.784 ( -0.354 0.284 0.000) 0.454 1.825 ( -3.000 -1.865 0.000) 3.532 1.825 ( -3.000 1.865 0.000) 3.532 1.827 ( 0.348 -1.329 0.000) 1.373 1.827 ( 0.348 1.329 0.000) 1.373 1.897 ( 0.991 -1.274 0.000) 1.614 1.897 ( 0.991 1.274 0.000) 1.614 1.913 ( 0.435 -4.324 0.000) 4.346 1.913 ( 0.435 4.324 0.000) 4.346 2.010 ( -2.715 -2.066 0.000) 3.412 2.010 ( -2.715 2.066 0.000) 3.412 2.011 ( -1.823 -1.412 0.000) 2.306 2.011 ( -1.823 1.412 0.000) 2.306 2.053 ( 0.975 -1.630 0.000) 1.899 2.053 ( 0.975 1.630 0.000) 1.899 2.124 ( -0.650 -1.767 0.000) 1.883 2.124 ( -0.650 1.767 0.000) 1.883 2.148 ( 2.332 -0.455 0.000) 2.376 2.148 ( 2.332 0.455 0.000) 2.376 2.173 ( 1.444 -2.281 0.000) 2.700 2.173 ( 1.444 2.281 0.000) 2.700 2.196 ( 0.768 -1.542 0.000) 1.722 2.196 ( 0.768 1.542 0.000) 1.722 2.250 ( -1.478 -0.457 0.000) 1.547 2.250 ( -1.478 0.457 0.000) 1.547 2.272 ( 1.221 -0.947 0.000) 1.546 2.272 ( 1.221 0.947 0.000) 1.546 2.292 ( 1.989 -1.207 0.000) 2.326 2.292 ( 1.989 1.207 0.000) 2.326 2.295 ( 0.293 -1.322 0.000) 1.354 2.295 ( 0.293 1.322 0.000) 1.354 2.338 ( -0.902 -2.403 0.000) 2.567 2.338 ( -0.902 2.403 0.000) 2.567 2.343 ( 0.087 -0.720 0.000) 0.725 2.343 ( 0.087 0.720 0.000) 0.725 2.401 ( -0.928 -2.841 0.000) 2.989 2.401 ( -0.928 2.841 0.000) 2.989 2.405 ( 2.553 -2.929 0.000) 3.885 2.405 ( 2.553 2.929 0.000) 3.885 2.468 ( 1.222 -1.313 0.000) 1.793 2.468 ( 1.222 1.313 0.000) 1.793 2.479 ( 0.967 -1.930 0.000) 2.159 2.479 ( 0.967 1.930 0.000) 2.159 2.501 ( -1.501 -1.597 0.000) 2.192 2.501 ( -1.501 1.597 0.000) 2.192 2.593 ( -2.796 -2.475 0.000) 3.734 2.593 ( -2.796 2.475 0.000) 3.734 2.597 ( -0.198 -2.225 0.000) 2.234 2.597 ( -0.198 2.225 0.000) 2.234 2.693 ( 0.426 -1.685 0.000) 1.738 2.693 ( 0.426 1.685 0.000) 1.738 2.773 ( 2.084 -1.684 0.000) 2.679 2.773 ( 2.084 1.684 0.000) 2.679 2.848 ( -0.745 -0.282 0.000) 0.797 2.848 ( -0.745 0.282 0.000) 0.797 2.871 ( -1.183 -2.807 0.000) 3.046 2.871 ( -1.183 2.807 0.000) 3.046 2.875 ( 0.512 -1.599 0.000) 1.679 2.875 ( 0.512 1.599 0.000) 1.679 2.915 ( -0.389 -0.765 0.000) 0.858 2.915 ( -0.389 0.765 0.000) 0.858 2.934 ( 0.608 -3.022 0.000) 3.083 2.934 ( 0.608 3.022 0.000) 3.083 2.968 ( -0.282 -0.650 0.000) 0.708 2.968 ( -0.282 0.650 0.000) 0.708 3.023 ( 0.480 -0.476 0.000) 0.676 3.023 ( 0.480 0.476 0.000) 0.676 3.078 ( -1.398 -1.535 0.000) 2.077 3.078 ( -1.398 1.535 0.000) 2.077 3.789 ( 0.183 -0.211 0.000) 0.280 3.789 ( 0.183 0.211 0.000) 0.280 3.800 ( -0.186 -0.772 0.000) 0.794 3.800 ( -0.186 0.772 0.000) 0.794 3.824 ( 0.343 -0.997 0.000) 1.054 3.824 ( 0.343 0.997 0.000) 1.054 3.834 ( -0.180 -0.801 0.000) 0.820 3.834 ( -0.180 0.801 0.000) 0.820 4.639 ( 0.292 -0.150 0.000) 0.328 4.639 ( 0.292 0.150 0.000) 0.328 4.647 ( 0.071 -0.535 0.000) 0.540 4.647 ( 0.071 0.535 0.000) 0.540 4.651 ( -0.021 -0.145 0.000) 0.146 4.651 ( -0.021 0.145 0.000) 0.146 4.657 ( -0.346 -0.021 0.000) 0.347 4.657 ( -0.346 0.021 0.000) 0.347 4.984 ( 0.235 -0.087 0.000) 0.251 4.984 ( 0.235 0.087 0.000) 0.251 4.992 ( -0.131 -0.279 0.000) 0.308 4.992 ( -0.131 0.279 0.000) 0.308 4.996 ( 0.081 -0.514 0.000) 0.520 4.996 ( 0.081 0.514 0.000) 0.520 5.003 ( -0.159 -0.264 0.000) 0.309 5.003 ( -0.159 0.264 0.000) 0.309 5.432 ( 0.260 -0.790 0.000) 0.831 5.432 ( 0.260 0.790 0.000) 0.831 5.459 ( -1.115 -0.767 0.000) 1.354 5.459 ( -1.115 0.767 0.000) 1.354 5.791 ( 0.157 -0.088 0.000) 0.180 5.791 ( 0.157 0.088 0.000) 0.180 5.794 ( 0.188 -0.152 0.000) 0.242 5.794 ( 0.188 0.152 0.000) 0.242 5.922 ( -0.022 -0.259 0.000) 0.260 5.922 ( -0.022 0.259 0.000) 0.260 5.928 ( -0.357 -0.215 0.000) 0.416 5.928 ( -0.357 0.215 0.000) 0.416 5.929 ( 0.304 -0.237 0.000) 0.386 5.929 ( 0.304 0.237 0.000) 0.386 5.938 ( -0.157 -0.159 0.000) 0.223 5.938 ( -0.157 0.159 0.000) 0.223 5.946 ( -0.142 -0.230 0.000) 0.270 5.946 ( -0.142 0.230 0.000) 0.270 5.948 ( -0.269 -0.160 0.000) 0.313 5.948 ( -0.269 0.160 0.000) 0.313 5.971 ( 0.315 -0.040 0.000) 0.318 5.971 ( 0.315 0.040 0.000) 0.318 5.972 ( 0.459 -0.314 0.000) 0.556 5.972 ( 0.459 0.314 0.000) 0.556 7.631 ( 0.311 -0.323 0.000) 0.448 7.631 ( 0.311 0.323 0.000) 0.448 7.645 ( -0.251 -0.505 0.000) 0.564 7.645 ( -0.251 0.505 0.000) 0.564 8.222 ( 0.109 -0.219 0.000) 0.244 8.222 ( 0.109 0.219 0.000) 0.244 8.225 ( -0.032 -0.031 0.000) 0.045 8.225 ( -0.032 0.031 0.000) 0.045 8.231 ( 0.006 -0.058 0.000) 0.058 8.231 ( 0.006 0.058 0.000) 0.058 8.232 ( -0.019 -0.007 0.000) 0.020 8.232 ( -0.019 0.007 0.000) 0.020 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -1.625 -0.783 0.000) 1.804 0.610 ( -1.625 0.783 0.000) 1.804 0.610 ( 1.625 -0.783 0.000) 1.804 0.610 ( 1.625 0.783 0.000) 1.804 0.714 ( -0.337 -3.773 0.000) 3.788 0.714 ( 0.337 -3.773 0.000) 3.788 0.714 ( -0.337 3.773 0.000) 3.788 0.714 ( 0.337 3.773 0.000) 3.788 0.831 ( -3.383 -2.820 0.000) 4.404 0.831 ( 3.383 -2.820 0.000) 4.404 0.831 ( -3.383 2.820 0.000) 4.404 0.831 ( 3.383 2.820 0.000) 4.404 0.898 ( -0.453 -4.535 0.000) 4.557 0.898 ( 0.453 -4.535 0.000) 4.557 0.898 ( -0.453 4.535 0.000) 4.557 0.898 ( 0.453 4.535 0.000) 4.557 0.970 ( -0.103 -3.154 0.000) 3.156 0.970 ( 0.103 -3.154 0.000) 3.156 0.970 ( -0.103 3.154 0.000) 3.156 0.970 ( 0.103 3.154 0.000) 3.156 1.148 ( -4.340 -4.039 0.000) 5.929 1.148 ( 4.340 -4.039 0.000) 5.929 1.148 ( -4.340 4.039 0.000) 5.929 1.148 ( 4.340 4.039 0.000) 5.929 1.224 ( -3.682 -2.804 0.000) 4.628 1.224 ( 3.682 -2.804 0.000) 4.628 1.224 ( -3.682 2.804 0.000) 4.628 1.224 ( 3.682 2.804 0.000) 4.628 1.292 ( -0.803 -2.362 0.000) 2.495 1.292 ( 0.803 -2.362 0.000) 2.495 1.292 ( -0.803 2.362 0.000) 2.495 1.292 ( 0.803 2.362 0.000) 2.495 1.320 ( -0.486 -4.879 0.000) 4.903 1.320 ( 0.486 -4.879 0.000) 4.903 1.320 ( -0.486 4.879 0.000) 4.903 1.320 ( 0.486 4.879 0.000) 4.903 1.392 ( -0.160 -2.537 0.000) 2.542 1.392 ( 0.160 -2.537 0.000) 2.542 1.392 ( -0.160 2.537 0.000) 2.542 1.392 ( 0.160 2.537 0.000) 2.542 1.473 ( -3.396 -1.476 0.000) 3.703 1.473 ( -3.396 1.476 0.000) 3.703 1.473 ( 3.396 -1.476 0.000) 3.703 1.473 ( 3.396 1.476 0.000) 3.703 1.545 ( -2.167 -2.285 0.000) 3.149 1.545 ( 2.167 -2.285 0.000) 3.149 1.545 ( -2.167 2.285 0.000) 3.149 1.545 ( 2.167 2.285 0.000) 3.149 1.600 ( -0.965 -0.245 0.000) 0.996 1.600 ( -0.965 0.245 0.000) 0.996 1.600 ( 0.965 -0.245 0.000) 0.996 1.600 ( 0.965 0.245 0.000) 0.996 1.628 ( -0.291 -2.041 0.000) 2.061 1.628 ( 0.291 -2.041 0.000) 2.061 1.628 ( -0.291 2.041 0.000) 2.061 1.628 ( 0.291 2.041 0.000) 2.061 1.697 ( -1.298 -0.671 0.000) 1.461 1.697 ( 1.298 -0.671 0.000) 1.461 1.697 ( -1.298 0.671 0.000) 1.461 1.697 ( 1.298 0.671 0.000) 1.461 1.770 ( -1.793 -3.957 0.000) 4.344 1.770 ( 1.793 -3.957 0.000) 4.344 1.770 ( -1.793 3.957 0.000) 4.344 1.770 ( 1.793 3.957 0.000) 4.344 1.813 ( -1.375 -2.096 0.000) 2.507 1.813 ( 1.375 -2.096 0.000) 2.507 1.813 ( -1.375 2.096 0.000) 2.507 1.813 ( 1.375 2.096 0.000) 2.507 1.911 ( -0.495 -2.583 0.000) 2.630 1.911 ( 0.495 -2.583 0.000) 2.630 1.911 ( -0.495 2.583 0.000) 2.630 1.911 ( 0.495 2.583 0.000) 2.630 1.985 ( -0.506 -0.800 0.000) 0.947 1.985 ( 0.506 -0.800 0.000) 0.947 1.985 ( -0.506 0.800 0.000) 0.947 1.985 ( 0.506 0.800 0.000) 0.947 2.092 ( -2.401 -1.793 0.000) 2.997 2.092 ( 2.401 -1.793 0.000) 2.997 2.092 ( -2.401 1.793 0.000) 2.997 2.092 ( 2.401 1.793 0.000) 2.997 2.181 ( -0.805 -1.299 0.000) 1.528 2.181 ( 0.805 -1.299 0.000) 1.528 2.181 ( -0.805 1.299 0.000) 1.528 2.181 ( 0.805 1.299 0.000) 1.528 2.219 ( -1.358 -0.882 0.000) 1.619 2.219 ( 1.358 -0.882 0.000) 1.619 2.219 ( -1.358 0.882 0.000) 1.619 2.219 ( 1.358 0.882 0.000) 1.619 2.283 ( -1.381 -0.612 0.000) 1.511 2.283 ( -1.381 0.612 0.000) 1.511 2.283 ( 1.381 -0.612 0.000) 1.511 2.283 ( 1.381 0.612 0.000) 1.511 2.333 ( -0.099 -1.506 0.000) 1.509 2.333 ( 0.099 -1.506 0.000) 1.509 2.333 ( -0.099 1.506 0.000) 1.509 2.333 ( 0.099 1.506 0.000) 1.509 2.368 ( -2.679 -2.189 0.000) 3.460 2.368 ( 2.679 -2.189 0.000) 3.460 2.368 ( -2.679 2.189 0.000) 3.460 2.368 ( 2.679 2.189 0.000) 3.460 2.450 ( -2.213 -2.086 0.000) 3.041 2.450 ( 2.213 -2.086 0.000) 3.041 2.450 ( -2.213 2.086 0.000) 3.041 2.450 ( 2.213 2.086 0.000) 3.041 2.496 ( -0.005 -2.068 0.000) 2.068 2.496 ( 0.005 -2.068 0.000) 2.068 2.496 ( -0.005 2.068 0.000) 2.068 2.496 ( 0.005 2.068 0.000) 2.068 2.570 ( -1.126 -2.933 0.000) 3.142 2.570 ( 1.126 -2.933 0.000) 3.142 2.570 ( -1.126 2.933 0.000) 3.142 2.570 ( 1.126 2.933 0.000) 3.142 2.741 ( -3.628 -4.061 0.000) 5.446 2.741 ( 3.628 -4.061 0.000) 5.446 2.741 ( -3.628 4.061 0.000) 5.446 2.741 ( 3.628 4.061 0.000) 5.446 2.853 ( -0.771 -2.816 0.000) 2.920 2.853 ( 0.771 -2.816 0.000) 2.920 2.853 ( -0.771 2.816 0.000) 2.920 2.853 ( 0.771 2.816 0.000) 2.920 2.905 ( -1.082 -0.710 0.000) 1.294 2.905 ( 1.082 -0.710 0.000) 1.294 2.905 ( -1.082 0.710 0.000) 1.294 2.905 ( 1.082 0.710 0.000) 1.294 2.951 ( -1.325 -2.020 0.000) 2.416 2.951 ( 1.325 -2.020 0.000) 2.416 2.951 ( -1.325 2.020 0.000) 2.416 2.951 ( 1.325 2.020 0.000) 2.416 3.043 ( -1.712 -0.054 0.000) 1.713 3.043 ( -1.712 0.054 0.000) 1.713 3.043 ( 1.712 -0.054 0.000) 1.713 3.043 ( 1.712 0.054 0.000) 1.713 3.794 ( -0.366 -0.623 0.000) 0.723 3.794 ( 0.366 -0.623 0.000) 0.723 3.794 ( -0.366 0.623 0.000) 0.723 3.794 ( 0.366 0.623 0.000) 0.723 3.830 ( -0.251 -0.742 0.000) 0.783 3.830 ( 0.251 -0.742 0.000) 0.783 3.830 ( -0.251 0.742 0.000) 0.783 3.830 ( 0.251 0.742 0.000) 0.783 4.646 ( -0.272 -0.326 0.000) 0.424 4.646 ( 0.272 -0.326 0.000) 0.424 4.646 ( -0.272 0.326 0.000) 0.424 4.646 ( 0.272 0.326 0.000) 0.424 4.651 ( -0.111 -0.252 0.000) 0.275 4.651 ( 0.111 -0.252 0.000) 0.275 4.651 ( -0.111 0.252 0.000) 0.275 4.651 ( 0.111 0.252 0.000) 0.275 4.989 ( -0.251 -0.264 0.000) 0.364 4.989 ( 0.251 -0.264 0.000) 0.364 4.989 ( -0.251 0.264 0.000) 0.364 4.989 ( 0.251 0.264 0.000) 0.364 4.999 ( -0.188 -0.263 0.000) 0.323 4.999 ( 0.188 -0.263 0.000) 0.323 4.999 ( -0.188 0.263 0.000) 0.323 4.999 ( 0.188 0.263 0.000) 0.323 5.441 ( -0.702 -0.698 0.000) 0.990 5.441 ( 0.702 -0.698 0.000) 0.990 5.441 ( -0.702 0.698 0.000) 0.990 5.441 ( 0.702 0.698 0.000) 0.990 5.794 ( -0.103 -0.152 0.000) 0.184 5.794 ( 0.103 -0.152 0.000) 0.184 5.794 ( -0.103 0.152 0.000) 0.184 5.794 ( 0.103 0.152 0.000) 0.184 5.923 ( -0.132 -0.176 0.000) 0.220 5.923 ( 0.132 -0.176 0.000) 0.220 5.923 ( -0.132 0.176 0.000) 0.220 5.923 ( 0.132 0.176 0.000) 0.220 5.935 ( -0.276 -0.076 0.000) 0.286 5.935 ( -0.276 0.076 0.000) 0.286 5.935 ( 0.276 -0.076 0.000) 0.286 5.935 ( 0.276 0.076 0.000) 0.286 5.945 ( -0.063 -0.029 0.000) 0.069 5.945 ( -0.063 0.029 0.000) 0.069 5.945 ( 0.063 -0.029 0.000) 0.069 5.945 ( 0.063 0.029 0.000) 0.069 5.976 ( -0.079 -0.129 0.000) 0.151 5.976 ( 0.079 -0.129 0.000) 0.151 5.976 ( -0.079 0.129 0.000) 0.151 5.976 ( 0.079 0.129 0.000) 0.151 7.639 ( -0.413 -0.386 0.000) 0.565 7.639 ( 0.413 -0.386 0.000) 0.565 7.639 ( -0.413 0.386 0.000) 0.565 7.639 ( 0.413 0.386 0.000) 0.565 8.224 ( -0.102 -0.109 0.000) 0.149 8.224 ( 0.102 -0.109 0.000) 0.149 8.224 ( -0.102 0.109 0.000) 0.149 8.224 ( 0.102 0.109 0.000) 0.149 8.232 ( -0.025 -0.024 0.000) 0.034 8.232 ( 0.025 -0.024 0.000) 0.034 8.232 ( -0.025 0.024 0.000) 0.034 8.232 ( 0.025 0.024 0.000) 0.034 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 6.861 6.861 6.861) 11.883 0.487 ( 6.861 6.861 6.861) 11.883 0.629 ( 0.168 0.168 0.168) 0.291 0.666 ( -0.685 -0.685 -0.685) 1.187 0.666 ( -0.685 -0.685 -0.685) 1.187 0.686 ( -1.509 -1.509 -1.509) 2.614 0.748 ( 7.916 7.916 7.916) 13.711 0.749 ( -0.355 -0.355 -0.355) 0.615 0.749 ( -0.355 -0.355 -0.355) 0.615 0.800 ( -1.075 -1.075 -1.075) 1.861 0.800 ( -1.075 -1.075 -1.075) 1.861 0.830 ( -0.337 -0.337 -0.337) 0.583 0.885 ( 1.012 1.012 1.012) 1.752 0.885 ( 1.012 1.012 1.012) 1.752 0.928 ( -0.017 -0.017 -0.017) 0.030 0.928 ( -0.017 -0.017 -0.017) 0.030 0.930 ( 0.834 0.834 0.834) 1.445 0.985 ( 1.013 1.013 1.013) 1.754 0.985 ( 1.013 1.013 1.013) 1.754 0.995 ( 1.668 1.668 1.668) 2.890 1.071 ( -1.494 -1.494 -1.494) 2.588 1.127 ( 0.270 0.270 0.270) 0.468 1.127 ( 0.270 0.270 0.270) 0.468 1.195 ( 3.051 3.051 3.051) 5.284 1.203 ( 0.055 0.055 0.055) 0.096 1.203 ( 0.055 0.055 0.055) 0.096 1.225 ( 0.159 0.159 0.159) 0.275 1.257 ( 0.891 0.891 0.891) 1.544 1.267 ( -0.120 -0.120 -0.120) 0.208 1.267 ( -0.120 -0.120 -0.120) 0.208 1.308 ( -0.204 -0.204 -0.204) 0.353 1.308 ( -0.204 -0.204 -0.204) 0.353 1.325 ( 0.176 0.176 0.176) 0.305 1.335 ( -0.809 -0.809 -0.809) 1.402 1.335 ( -0.809 -0.809 -0.809) 1.402 1.371 ( -0.801 -0.801 -0.801) 1.388 1.371 ( -0.801 -0.801 -0.801) 1.388 1.405 ( -0.715 -0.715 -0.715) 1.239 1.435 ( -0.992 -0.992 -0.992) 1.718 1.435 ( -0.992 -0.992 -0.992) 1.718 1.438 ( 0.274 0.274 0.274) 0.475 1.472 ( -1.940 -1.940 -1.940) 3.360 1.472 ( -1.940 -1.940 -1.940) 3.360 1.513 ( 1.316 1.316 1.316) 2.279 1.535 ( -0.643 -0.643 -0.643) 1.114 1.535 ( -0.643 -0.643 -0.643) 1.114 1.548 ( -0.846 -0.846 -0.846) 1.465 1.574 ( 0.810 0.810 0.810) 1.404 1.574 ( 0.810 0.810 0.810) 1.404 1.601 ( -2.596 -2.596 -2.596) 4.496 1.612 ( -0.523 -0.523 -0.523) 0.905 1.612 ( -0.523 -0.523 -0.523) 0.905 1.635 ( -0.881 -0.881 -0.881) 1.526 1.635 ( -0.881 -0.881 -0.881) 1.526 1.656 ( -0.818 -0.818 -0.818) 1.416 1.660 ( -0.588 -0.588 -0.588) 1.018 1.660 ( -0.588 -0.588 -0.588) 1.018 1.694 ( -0.103 -0.103 -0.103) 0.179 1.726 ( -0.654 -0.654 -0.654) 1.133 1.726 ( -0.654 -0.654 -0.654) 1.133 1.730 ( 0.255 0.255 0.255) 0.442 1.764 ( 1.450 1.450 1.450) 2.512 1.772 ( 0.994 0.994 0.994) 1.721 1.772 ( 0.994 0.994 0.994) 1.721 1.822 ( -0.880 -0.880 -0.880) 1.525 1.822 ( -0.880 -0.880 -0.880) 1.525 1.840 ( -1.270 -1.270 -1.270) 2.200 1.854 ( 1.203 1.203 1.203) 2.083 1.854 ( 1.203 1.203 1.203) 2.083 1.860 ( 1.011 1.011 1.011) 1.751 1.926 ( 0.369 0.369 0.369) 0.639 1.958 ( -1.088 -1.088 -1.088) 1.884 1.958 ( -1.088 -1.088 -1.088) 1.884 1.995 ( -0.640 -0.640 -0.640) 1.109 1.995 ( -0.640 -0.640 -0.640) 1.109 2.033 ( -1.014 -1.014 -1.014) 1.756 2.080 ( 0.891 0.891 0.891) 1.544 2.080 ( 0.891 0.891 0.891) 1.544 2.093 ( 1.321 1.321 1.321) 2.288 2.104 ( 0.159 0.159 0.159) 0.275 2.145 ( 1.230 1.230 1.230) 2.130 2.155 ( 1.010 1.010 1.010) 1.749 2.155 ( 1.010 1.010 1.010) 1.749 2.191 ( -0.116 -0.116 -0.116) 0.201 2.213 ( 0.147 0.147 0.147) 0.254 2.213 ( 0.147 0.147 0.147) 0.254 2.219 ( -1.617 -1.617 -1.617) 2.800 2.264 ( -1.586 -1.586 -1.586) 2.747 2.276 ( 0.471 0.471 0.471) 0.816 2.276 ( 0.471 0.471 0.471) 0.816 2.297 ( 1.067 1.067 1.067) 1.848 2.297 ( 1.067 1.067 1.067) 1.848 2.305 ( 1.224 1.224 1.224) 2.119 2.305 ( 1.224 1.224 1.224) 2.119 2.321 ( 1.884 1.884 1.884) 3.264 2.337 ( 0.013 0.013 0.013) 0.022 2.356 ( -0.011 -0.011 -0.011) 0.019 2.356 ( -0.011 -0.011 -0.011) 0.019 2.366 ( -0.587 -0.587 -0.587) 1.017 2.392 ( 0.392 0.392 0.392) 0.679 2.419 ( 0.170 0.170 0.170) 0.295 2.419 ( 0.170 0.170 0.170) 0.295 2.420 ( -0.688 -0.688 -0.688) 1.192 2.473 ( -0.464 -0.464 -0.464) 0.804 2.473 ( -0.464 -0.464 -0.464) 0.804 2.503 ( -0.057 -0.057 -0.057) 0.098 2.503 ( -0.057 -0.057 -0.057) 0.098 2.503 ( -0.304 -0.304 -0.304) 0.526 2.525 ( -1.185 -1.185 -1.185) 2.053 2.569 ( -1.491 -1.491 -1.491) 2.583 2.569 ( -1.491 -1.491 -1.491) 2.583 2.662 ( -3.754 -3.754 -3.754) 6.502 2.709 ( 1.642 1.642 1.642) 2.844 2.709 ( 1.642 1.642 1.642) 2.844 2.796 ( 1.084 1.084 1.084) 1.878 2.796 ( 1.084 1.084 1.084) 1.878 2.798 ( 0.794 0.794 0.794) 1.376 2.855 ( 0.408 0.408 0.408) 0.706 2.855 ( 0.408 0.408 0.408) 0.706 2.881 ( 0.521 0.521 0.521) 0.903 2.881 ( 0.521 0.521 0.521) 0.903 2.882 ( 0.983 0.983 0.983) 1.703 2.907 ( -1.591 -1.591 -1.591) 2.755 2.922 ( -0.669 -0.669 -0.669) 1.159 2.922 ( -0.669 -0.669 -0.669) 1.159 2.945 ( 0.300 0.300 0.300) 0.519 2.978 ( -0.180 -0.180 -0.180) 0.312 2.978 ( -0.180 -0.180 -0.180) 0.312 3.015 ( -0.563 -0.563 -0.563) 0.974 3.015 ( -0.563 -0.563 -0.563) 0.974 3.051 ( 0.006 0.006 0.006) 0.010 3.103 ( -1.080 -1.080 -1.080) 1.870 3.783 ( 0.012 0.012 0.012) 0.020 3.783 ( 0.012 0.012 0.012) 0.020 3.800 ( 0.024 0.024 0.024) 0.042 3.800 ( 0.024 0.024 0.024) 0.042 3.813 ( 0.801 0.801 0.801) 1.387 3.832 ( -0.185 -0.185 -0.185) 0.321 3.832 ( -0.185 -0.185 -0.185) 0.321 3.848 ( -0.177 -0.177 -0.177) 0.307 4.637 ( 0.201 0.201 0.201) 0.348 4.640 ( 0.261 0.261 0.261) 0.452 4.640 ( 0.261 0.261 0.261) 0.452 4.652 ( -0.196 -0.196 -0.196) 0.340 4.654 ( -0.151 -0.151 -0.151) 0.262 4.654 ( -0.151 -0.151 -0.151) 0.262 4.656 ( -0.106 -0.106 -0.106) 0.183 4.656 ( -0.106 -0.106 -0.106) 0.183 4.984 ( 0.092 0.092 0.092) 0.159 4.984 ( 0.092 0.092 0.092) 0.159 4.985 ( -0.020 -0.020 -0.020) 0.035 4.993 ( 0.252 0.252 0.252) 0.437 4.993 ( 0.252 0.252 0.252) 0.437 4.998 ( -0.380 -0.380 -0.380) 0.658 5.006 ( -0.127 -0.127 -0.127) 0.221 5.006 ( -0.127 -0.127 -0.127) 0.221 5.424 ( 0.323 0.323 0.323) 0.559 5.447 ( -0.215 -0.215 -0.215) 0.373 5.447 ( -0.215 -0.215 -0.215) 0.373 5.464 ( -0.947 -0.947 -0.947) 1.641 5.790 ( 0.093 0.093 0.093) 0.162 5.792 ( 0.078 0.078 0.078) 0.135 5.792 ( 0.078 0.078 0.078) 0.135 5.796 ( 0.106 0.106 0.106) 0.184 5.922 ( 0.042 0.042 0.042) 0.072 5.922 ( 0.042 0.042 0.042) 0.072 5.928 ( -0.143 -0.143 -0.143) 0.248 5.928 ( -0.143 -0.143 -0.143) 0.248 5.929 ( 0.251 0.251 0.251) 0.435 5.937 ( -0.020 -0.020 -0.020) 0.035 5.938 ( -0.074 -0.074 -0.074) 0.128 5.938 ( -0.074 -0.074 -0.074) 0.128 5.942 ( -0.145 -0.145 -0.145) 0.252 5.942 ( -0.145 -0.145 -0.145) 0.252 5.947 ( -0.266 -0.266 -0.266) 0.460 5.947 ( -0.266 -0.266 -0.266) 0.460 5.971 ( 0.359 0.359 0.359) 0.622 5.971 ( 0.305 0.305 0.305) 0.529 5.971 ( 0.305 0.305 0.305) 0.529 5.979 ( 0.112 0.112 0.112) 0.194 7.628 ( 0.270 0.270 0.270) 0.468 7.637 ( 0.067 0.067 0.067) 0.115 7.637 ( 0.067 0.067 0.067) 0.115 7.651 ( -0.318 -0.318 -0.318) 0.550 8.219 ( 0.159 0.159 0.159) 0.275 8.225 ( -0.012 -0.012 -0.012) 0.021 8.225 ( -0.018 -0.018 -0.018) 0.032 8.225 ( -0.018 -0.018 -0.018) 0.032 8.231 ( 0.041 0.041 0.041) 0.072 8.232 ( -0.014 -0.014 -0.014) 0.025 8.232 ( -0.008 -0.008 -0.008) 0.014 8.232 ( -0.008 -0.008 -0.008) 0.014 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( -3.881 2.511 2.526) 5.268 0.586 ( 3.881 2.511 2.526) 5.268 0.620 ( -4.916 1.277 1.575) 5.318 0.620 ( 4.916 1.277 1.575) 5.318 0.681 ( -1.043 0.093 -0.401) 1.121 0.681 ( 1.043 0.093 -0.401) 1.121 0.736 ( -3.230 2.020 -0.234) 3.817 0.736 ( 3.230 2.020 -0.234) 3.817 0.779 ( -1.559 -1.330 0.303) 2.071 0.779 ( 1.559 -1.330 0.303) 2.071 0.843 ( -0.756 0.553 2.115) 2.314 0.843 ( 0.756 0.553 2.115) 2.314 0.878 ( -0.353 -1.216 0.500) 1.362 0.878 ( 0.353 -1.216 0.500) 1.362 0.937 ( -1.257 1.539 1.279) 2.363 0.937 ( 1.257 1.539 1.279) 2.363 0.975 ( -2.334 -0.553 -3.313) 4.090 0.975 ( 2.334 -0.553 -3.313) 4.090 1.009 ( -1.689 -3.194 -1.953) 4.107 1.009 ( 1.689 -3.194 -1.953) 4.107 1.109 ( -4.033 5.526 1.083) 6.926 1.109 ( 4.033 5.526 1.083) 6.926 1.145 ( -1.504 2.092 3.082) 4.017 1.145 ( 1.504 2.092 3.082) 4.017 1.207 ( -3.876 -0.826 2.466) 4.668 1.207 ( 3.876 -0.826 2.466) 4.668 1.251 ( -1.261 3.449 2.092) 4.227 1.251 ( 1.261 3.449 2.092) 4.227 1.278 ( -2.167 -1.012 0.753) 2.507 1.278 ( 2.167 -1.012 0.753) 2.507 1.305 ( -1.295 -0.364 -1.015) 1.685 1.305 ( 1.295 -0.364 -1.015) 1.685 1.327 ( -1.559 -0.136 1.614) 2.248 1.327 ( 1.559 -0.136 1.614) 2.248 1.353 ( -1.823 -1.248 -0.684) 2.313 1.353 ( 1.823 -1.248 -0.684) 2.313 1.392 ( -1.515 0.750 -2.167) 2.748 1.392 ( 1.515 0.750 -2.167) 2.748 1.404 ( -1.930 -1.076 0.233) 2.222 1.404 ( 1.930 -1.076 0.233) 2.222 1.432 ( -2.078 -0.199 -2.922) 3.591 1.432 ( 2.078 -0.199 -2.922) 3.591 1.488 ( -2.645 -1.163 1.044) 3.072 1.488 ( 2.645 -1.163 1.044) 3.072 1.525 ( -1.600 -0.157 -0.925) 1.855 1.525 ( 1.600 -0.157 -0.925) 1.855 1.541 ( -0.640 0.091 0.653) 0.918 1.541 ( 0.640 0.091 0.653) 0.918 1.588 ( -0.813 0.817 -0.103) 1.158 1.588 ( 0.813 0.817 -0.103) 1.158 1.614 ( -1.447 -1.281 -0.719) 2.062 1.614 ( 1.447 -1.281 -0.719) 2.062 1.627 ( -0.748 0.366 -0.103) 0.839 1.627 ( 0.748 0.366 -0.103) 0.839 1.654 ( -0.562 -0.763 -0.822) 1.254 1.654 ( 0.562 -0.763 -0.822) 1.254 1.683 ( -2.014 -0.792 -0.476) 2.216 1.683 ( 2.014 -0.792 -0.476) 2.216 1.706 ( -1.140 -1.588 -0.572) 2.037 1.706 ( 1.140 -1.588 -0.572) 2.037 1.754 ( -1.545 -1.141 0.250) 1.937 1.754 ( 1.545 -1.141 0.250) 1.937 1.784 ( -1.574 1.893 0.104) 2.464 1.784 ( 1.574 1.893 0.104) 2.464 1.813 ( -1.386 -0.696 -1.755) 2.342 1.813 ( 1.386 -0.696 -1.755) 2.342 1.846 ( -1.951 0.112 0.211) 1.966 1.846 ( 1.951 0.112 0.211) 1.966 1.876 ( -0.168 -0.061 0.271) 0.325 1.876 ( 0.168 -0.061 0.271) 0.325 1.931 ( -1.025 -0.333 -0.538) 1.205 1.931 ( 1.025 -0.333 -0.538) 1.205 1.979 ( -1.646 -1.226 -0.712) 2.173 1.979 ( 1.646 -1.226 -0.712) 2.173 2.000 ( -1.490 -1.131 -0.895) 2.074 2.000 ( 1.490 -1.131 -0.895) 2.074 2.088 ( -0.146 1.865 1.310) 2.284 2.088 ( 0.146 1.865 1.310) 2.284 2.114 ( -0.656 0.323 0.750) 1.047 2.114 ( 0.656 0.323 0.750) 1.047 2.165 ( -1.494 0.591 1.355) 2.102 2.165 ( 1.494 0.591 1.355) 2.102 2.178 ( -0.628 0.585 -0.202) 0.882 2.178 ( 0.628 0.585 -0.202) 0.882 2.192 ( -1.296 0.325 -0.477) 1.418 2.192 ( 1.296 0.325 -0.477) 1.418 2.242 ( -0.741 -1.404 -0.155) 1.595 2.242 ( 0.741 -1.404 -0.155) 1.595 2.279 ( -0.200 0.980 1.376) 1.702 2.279 ( 0.200 0.980 1.376) 1.702 2.305 ( -0.987 0.992 1.143) 1.807 2.305 ( 0.987 0.992 1.143) 1.807 2.317 ( -0.727 1.658 1.080) 2.108 2.317 ( 0.727 1.658 1.080) 2.108 2.340 ( -1.652 -0.070 -0.661) 1.780 2.340 ( 1.652 -0.070 -0.661) 1.780 2.359 ( -2.190 -0.286 1.282) 2.554 2.359 ( 2.190 -0.286 1.282) 2.554 2.382 ( -0.968 0.931 -1.049) 1.705 2.382 ( 0.968 0.931 -1.049) 1.705 2.414 ( -2.708 0.953 -0.764) 2.970 2.414 ( 2.708 0.953 -0.764) 2.970 2.452 ( -2.219 -1.336 1.250) 2.876 2.452 ( 2.219 -1.336 1.250) 2.876 2.476 ( -1.769 -0.935 -0.153) 2.007 2.476 ( 1.769 -0.935 -0.153) 2.007 2.498 ( -0.501 -0.154 -1.686) 1.766 2.498 ( 0.501 -0.154 -1.686) 1.766 2.535 ( -1.234 -2.381 -1.586) 3.116 2.535 ( 1.234 -2.381 -1.586) 3.116 2.587 ( -3.157 -3.352 -3.634) 5.865 2.587 ( 3.157 -3.352 -3.634) 5.865 2.728 ( -1.321 3.357 3.289) 4.881 2.728 ( 1.321 3.357 3.289) 4.881 2.799 ( -1.268 1.798 1.454) 2.637 2.799 ( 1.268 1.798 1.454) 2.637 2.851 ( -2.818 -1.489 0.998) 3.340 2.851 ( 2.818 -1.489 0.998) 3.340 2.862 ( -0.854 1.006 -0.669) 1.479 2.862 ( 0.854 1.006 -0.669) 1.479 2.888 ( -1.769 0.338 -0.772) 1.959 2.888 ( 1.769 0.338 -0.772) 1.959 2.913 ( -1.069 -0.928 -0.603) 1.539 2.913 ( 1.069 -0.928 -0.603) 1.539 2.923 ( -2.289 0.395 0.785) 2.452 2.923 ( 2.289 0.395 0.785) 2.452 2.984 ( -1.147 0.972 -0.070) 1.505 2.984 ( 1.147 0.972 -0.070) 1.505 3.006 ( -0.900 -0.986 -0.538) 1.439 3.006 ( 0.900 -0.986 -0.538) 1.439 3.069 ( -1.899 -1.083 -0.623) 2.273 3.069 ( 1.899 -1.083 -0.623) 2.273 3.785 ( -0.070 -0.103 -0.060) 0.138 3.785 ( 0.070 -0.103 -0.060) 0.138 3.798 ( -0.256 -0.459 -0.614) 0.808 3.798 ( 0.256 -0.459 -0.614) 0.808 3.825 ( -0.456 0.472 0.715) 0.971 3.825 ( 0.456 0.472 0.715) 0.971 3.839 ( -0.632 0.160 0.023) 0.652 3.839 ( 0.632 0.160 0.023) 0.652 4.641 ( -0.170 0.182 0.188) 0.312 4.641 ( 0.170 0.182 0.188) 0.312 4.647 ( -0.385 0.040 0.004) 0.387 4.647 ( 0.385 0.040 0.004) 0.387 4.650 ( -0.111 -0.032 0.020) 0.117 4.650 ( 0.111 -0.032 0.020) 0.117 4.655 ( -0.020 -0.147 -0.169) 0.225 4.655 ( 0.020 -0.147 -0.169) 0.225 4.984 ( -0.044 0.048 0.044) 0.079 4.984 ( 0.044 0.048 0.044) 0.079 4.990 ( -0.397 -0.217 -0.230) 0.507 4.990 ( 0.397 -0.217 -0.230) 0.507 4.997 ( -0.084 0.154 0.192) 0.260 4.997 ( 0.084 0.154 0.192) 0.260 5.003 ( -0.076 -0.018 -0.037) 0.086 5.003 ( 0.076 -0.018 -0.037) 0.086 5.434 ( -0.693 0.171 0.171) 0.734 5.434 ( 0.693 0.171 0.171) 0.734 5.451 ( -0.399 -0.676 -0.673) 1.034 5.451 ( 0.399 -0.676 -0.673) 1.034 5.792 ( -0.037 0.092 0.112) 0.150 5.792 ( 0.037 0.092 0.112) 0.150 5.795 ( -0.168 0.058 0.038) 0.182 5.795 ( 0.168 0.058 0.038) 0.182 5.923 ( -0.149 0.044 0.075) 0.173 5.923 ( 0.149 0.044 0.075) 0.173 5.926 ( -0.151 -0.054 -0.049) 0.168 5.926 ( 0.151 -0.054 -0.049) 0.168 5.934 ( -0.219 0.306 0.059) 0.381 5.934 ( 0.219 0.306 0.059) 0.381 5.937 ( -0.082 -0.148 -0.047) 0.176 5.937 ( 0.082 -0.148 -0.047) 0.176 5.941 ( -0.140 -0.322 -0.182) 0.395 5.941 ( 0.140 -0.322 -0.182) 0.395 5.944 ( -0.031 -0.281 -0.309) 0.419 5.944 ( 0.031 -0.281 -0.309) 0.419 5.974 ( -0.012 0.274 0.295) 0.402 5.974 ( 0.012 0.274 0.295) 0.402 5.977 ( -0.247 0.255 0.231) 0.423 5.977 ( 0.247 0.255 0.231) 0.423 7.634 ( -0.280 0.233 0.219) 0.425 7.634 ( 0.280 0.233 0.219) 0.425 7.644 ( -0.408 -0.179 -0.166) 0.475 7.644 ( 0.408 -0.179 -0.166) 0.475 8.223 ( -0.170 0.074 0.077) 0.201 8.223 ( 0.170 0.074 0.077) 0.201 8.225 ( -0.008 -0.024 -0.028) 0.038 8.225 ( 0.008 -0.024 -0.028) 0.038 8.231 ( -0.035 0.017 0.016) 0.042 8.231 ( 0.035 0.017 0.016) 0.042 8.232 ( -0.004 -0.004 -0.003) 0.006 8.232 ( 0.004 -0.004 -0.003) 0.006 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -1.095 -1.008 -0.045) 1.489 0.614 ( 1.090 -1.007 -0.045) 1.484 0.614 ( -1.090 1.007 -0.045) 1.484 0.614 ( 1.095 1.008 -0.045) 1.489 0.716 ( -1.269 -2.608 0.190) 2.906 0.716 ( -0.588 -2.546 0.190) 2.620 0.716 ( 0.588 2.546 0.190) 2.620 0.716 ( 1.269 2.608 0.190) 2.906 0.835 ( -2.655 -2.680 1.639) 4.113 0.835 ( -1.583 -2.459 1.639) 3.352 0.835 ( 1.583 2.459 1.639) 3.352 0.835 ( 2.655 2.680 1.639) 4.113 0.902 ( -0.469 -4.774 0.372) 4.811 0.902 ( 0.080 -4.768 0.372) 4.784 0.902 ( -0.080 4.768 0.372) 4.784 0.902 ( 0.469 4.774 0.372) 4.811 0.963 ( -1.898 -1.412 -1.879) 3.021 0.963 ( 1.863 -1.401 -1.879) 2.994 0.963 ( -1.863 1.401 -1.879) 2.994 0.963 ( 1.898 1.412 -1.879) 3.021 1.177 ( -3.974 -0.652 3.336) 5.229 1.177 ( -3.775 0.198 3.336) 5.042 1.177 ( 3.775 -0.198 3.336) 5.042 1.177 ( 3.974 0.652 3.336) 5.229 1.236 ( -2.806 -2.522 -0.797) 3.857 1.236 ( -0.814 -2.135 -0.797) 2.420 1.236 ( 0.814 2.135 -0.797) 2.420 1.236 ( 2.806 2.522 -0.797) 3.857 1.291 ( -1.987 -2.468 2.157) 3.833 1.291 ( 1.625 -2.401 2.157) 3.614 1.291 ( -1.625 2.401 2.157) 3.614 1.291 ( 1.987 2.468 2.157) 3.833 1.336 ( -1.603 -0.764 0.715) 1.915 1.336 ( -0.786 -0.309 0.715) 1.106 1.336 ( 0.786 0.309 0.715) 1.106 1.336 ( 1.603 0.764 0.715) 1.915 1.390 ( -1.525 -1.458 -0.662) 2.212 1.390 ( 1.086 -1.357 -0.662) 1.859 1.390 ( -1.086 1.357 -0.662) 1.859 1.390 ( 1.525 1.458 -0.662) 2.212 1.448 ( -3.815 -2.465 -2.237) 5.063 1.448 ( -0.258 -1.566 -2.237) 2.743 1.448 ( 0.258 1.566 -2.237) 2.743 1.448 ( 3.815 2.465 -2.237) 5.063 1.538 ( -1.764 -0.309 0.050) 1.792 1.538 ( -1.653 0.031 0.050) 1.654 1.538 ( 1.653 -0.031 0.050) 1.654 1.538 ( 1.764 0.309 0.050) 1.792 1.600 ( -0.810 -0.370 0.434) 0.990 1.600 ( -0.371 -0.086 0.434) 0.577 1.600 ( 0.371 0.086 0.434) 0.577 1.600 ( 0.810 0.370 0.434) 0.990 1.638 ( -0.938 -1.089 0.173) 1.447 1.638 ( -0.177 -0.987 0.173) 1.018 1.638 ( 0.177 0.987 0.173) 1.018 1.638 ( 0.938 1.089 0.173) 1.447 1.679 ( -0.937 -0.789 -1.443) 1.893 1.679 ( -0.010 -0.635 -1.443) 1.577 1.679 ( 0.010 0.635 -1.443) 1.577 1.679 ( 0.937 0.789 -1.443) 1.893 1.762 ( -0.834 -1.777 -1.330) 2.371 1.762 ( 0.378 -1.738 -1.330) 2.220 1.762 ( -0.378 1.738 -1.330) 2.220 1.762 ( 0.834 1.777 -1.330) 2.371 1.834 ( -1.708 -1.400 1.998) 2.978 1.834 ( 1.300 -1.286 1.998) 2.708 1.834 ( -1.300 1.286 1.998) 2.708 1.834 ( 1.708 1.400 1.998) 2.978 1.896 ( -1.041 -1.853 -0.521) 2.188 1.896 ( -0.656 -1.808 -0.521) 1.993 1.896 ( 0.656 1.808 -0.521) 1.993 1.896 ( 1.041 1.853 -0.521) 2.188 1.983 ( -1.024 -0.984 -0.460) 1.493 1.983 ( 0.620 -0.896 -0.460) 1.183 1.983 ( -0.620 0.896 -0.460) 1.183 1.983 ( 1.024 0.984 -0.460) 1.493 2.110 ( -1.232 -0.828 1.285) 1.963 2.110 ( 0.844 -0.696 1.285) 1.687 2.110 ( -0.844 0.696 1.285) 1.687 2.110 ( 1.232 0.828 1.285) 1.963 2.180 ( -0.272 -0.558 -0.490) 0.791 2.180 ( 0.148 -0.546 -0.490) 0.748 2.180 ( -0.148 0.546 -0.490) 0.748 2.180 ( 0.272 0.558 -0.490) 0.791 2.211 ( -2.219 -1.626 -0.186) 2.757 2.211 ( 1.621 -1.439 -0.186) 2.176 2.211 ( -1.621 1.439 -0.186) 2.176 2.211 ( 2.219 1.626 -0.186) 2.757 2.305 ( -0.892 -1.560 1.937) 2.642 2.305 ( 0.706 -1.536 1.937) 2.571 2.305 ( -0.706 1.536 1.937) 2.571 2.305 ( 0.892 1.560 1.937) 2.642 2.335 ( -0.581 -0.424 0.135) 0.731 2.335 ( 0.438 -0.378 0.135) 0.595 2.335 ( -0.438 0.378 0.135) 0.595 2.335 ( 0.581 0.424 0.135) 0.731 2.372 ( -1.229 -1.773 -0.459) 2.205 2.372 ( 0.744 -1.704 -0.459) 1.915 2.372 ( -0.744 1.704 -0.459) 1.915 2.372 ( 1.229 1.773 -0.459) 2.205 2.442 ( -3.131 -1.036 -0.069) 3.299 2.442 ( -2.632 0.596 -0.069) 2.700 2.442 ( 2.632 -0.596 -0.069) 2.700 2.442 ( 3.131 1.036 -0.069) 3.299 2.472 ( -0.883 -2.103 -1.556) 2.762 2.472 ( 0.249 -2.060 -1.556) 2.594 2.472 ( -0.249 2.060 -1.556) 2.594 2.472 ( 0.883 2.103 -1.556) 2.762 2.531 ( -1.724 -1.621 -3.010) 3.829 2.531 ( 1.150 -1.489 -3.010) 3.550 2.531 ( -1.150 1.489 -3.010) 3.550 2.531 ( 1.724 1.621 -3.010) 3.829 2.787 ( -2.351 -2.678 3.130) 4.743 2.787 ( 1.155 -2.475 3.130) 4.154 2.787 ( -1.155 2.475 3.130) 4.154 2.787 ( 2.351 2.678 3.130) 4.743 2.856 ( -0.456 -1.771 0.182) 1.838 2.856 ( 0.155 -1.758 0.182) 1.774 2.856 ( -0.155 1.758 0.182) 1.774 2.856 ( 0.456 1.771 0.182) 1.838 2.895 ( -1.015 -0.859 -1.174) 1.774 2.895 ( 0.199 -0.700 -1.174) 1.381 2.895 ( -0.199 0.700 -1.174) 1.381 2.895 ( 1.015 0.859 -1.174) 1.774 2.954 ( -2.035 -2.331 1.131) 3.294 2.954 ( 1.624 -2.249 1.131) 2.995 2.954 ( -1.624 2.249 1.131) 2.995 2.954 ( 2.035 2.331 1.131) 3.294 3.036 ( -2.123 -2.224 -1.027) 3.241 3.036 ( 0.898 -2.005 -1.027) 2.425 3.036 ( -0.898 2.005 -1.027) 2.425 3.036 ( 2.123 2.224 -1.027) 3.241 3.788 ( -0.228 -0.390 -0.443) 0.633 3.788 ( -0.087 -0.376 -0.443) 0.587 3.788 ( 0.087 0.376 -0.443) 0.587 3.788 ( 0.228 0.390 -0.443) 0.633 3.836 ( -0.355 -0.450 0.429) 0.716 3.836 ( 0.318 -0.443 0.429) 0.694 3.836 ( -0.318 0.443 0.429) 0.694 3.836 ( 0.355 0.450 0.429) 0.716 4.645 ( -0.191 -0.207 -0.042) 0.285 4.645 ( 0.175 -0.203 -0.042) 0.272 4.645 ( -0.175 0.203 -0.042) 0.272 4.645 ( 0.191 0.207 -0.042) 0.285 4.652 ( -0.080 -0.162 0.087) 0.201 4.652 ( -0.033 -0.158 0.087) 0.183 4.652 ( 0.033 0.158 0.087) 0.183 4.652 ( 0.080 0.162 0.087) 0.201 4.986 ( -0.184 -0.185 -0.182) 0.318 4.986 ( 0.184 -0.185 -0.182) 0.318 4.986 ( -0.184 0.185 -0.182) 0.318 4.986 ( 0.184 0.185 -0.182) 0.318 5.001 ( -0.095 -0.168 0.137) 0.236 5.001 ( -0.041 -0.162 0.137) 0.216 5.001 ( 0.041 0.162 0.137) 0.216 5.001 ( 0.095 0.168 0.137) 0.236 5.440 ( -0.461 -0.461 -0.114) 0.662 5.440 ( 0.443 -0.457 -0.114) 0.647 5.440 ( -0.443 0.457 -0.114) 0.647 5.440 ( 0.461 0.461 -0.114) 0.662 5.794 ( -0.133 -0.143 -0.002) 0.195 5.794 ( 0.127 -0.142 -0.002) 0.191 5.794 ( -0.127 0.142 -0.002) 0.191 5.794 ( 0.133 0.143 -0.002) 0.195 5.924 ( -0.075 -0.111 0.134) 0.189 5.924 ( 0.044 -0.107 0.134) 0.177 5.924 ( -0.044 0.107 0.134) 0.177 5.924 ( 0.075 0.111 0.134) 0.189 5.936 ( -0.141 -0.106 -0.059) 0.186 5.936 ( 0.019 -0.080 -0.059) 0.101 5.936 ( -0.019 0.080 -0.059) 0.101 5.936 ( 0.141 0.106 -0.059) 0.186 5.940 ( -0.097 -0.206 -0.250) 0.338 5.940 ( 0.087 -0.205 -0.250) 0.335 5.940 ( -0.087 0.205 -0.250) 0.335 5.940 ( 0.097 0.206 -0.250) 0.338 5.979 ( -0.100 -0.109 0.190) 0.241 5.979 ( 0.096 -0.108 0.190) 0.238 5.979 ( -0.096 0.108 0.190) 0.238 5.979 ( 0.100 0.109 0.190) 0.241 7.639 ( -0.282 -0.280 0.026) 0.398 7.639 ( 0.215 -0.265 0.026) 0.342 7.639 ( -0.215 0.265 0.026) 0.342 7.639 ( 0.282 0.280 0.026) 0.398 8.224 ( -0.073 -0.076 0.013) 0.106 8.224 ( 0.073 -0.076 0.013) 0.106 8.224 ( -0.073 0.076 0.013) 0.106 8.224 ( 0.073 0.076 0.013) 0.106 8.232 ( -0.015 -0.018 0.019) 0.030 8.232 ( 0.001 -0.016 0.019) 0.025 8.232 ( -0.001 0.016 0.019) 0.025 8.232 ( 0.015 0.018 0.019) 0.030 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.000 0.000 0.000) 0.000 0.610 ( 0.000 0.000 0.000) 0.000 0.610 ( 0.000 0.000 0.000) 0.000 0.610 ( 0.000 0.000 0.000) 0.000 0.720 ( 0.000 0.000 0.000) 0.000 0.720 ( 0.000 0.000 0.000) 0.000 0.720 ( 0.000 0.000 0.000) 0.000 0.720 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.897 ( -0.000 -0.000 -0.000) 0.000 0.897 ( -0.000 -0.000 -0.000) 0.000 0.897 ( 0.000 0.000 0.000) 0.000 0.897 ( 0.000 0.000 0.000) 0.000 0.916 ( 0.000 0.000 0.000) 0.000 0.916 ( 0.000 0.000 0.000) 0.000 0.916 ( 0.000 0.000 0.000) 0.000 0.916 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.318 ( -0.000 -0.000 -0.000) 0.000 1.318 ( -0.000 -0.000 -0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.338 ( -0.000 -0.000 -0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.376 ( -0.000 -0.000 -0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.614 ( -0.000 -0.000 -0.000) 0.000 1.614 ( -0.000 -0.000 -0.000) 0.000 1.614 ( -0.000 -0.000 -0.000) 0.000 1.614 ( -0.000 -0.000 -0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.889 ( -0.000 -0.000 -0.000) 0.000 1.889 ( -0.000 -0.000 -0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.338 ( -0.000 -0.000 -0.000) 0.000 2.338 ( -0.000 -0.000 -0.000) 0.000 2.338 ( -0.000 -0.000 -0.000) 0.000 2.338 ( 0.000 0.000 0.000) 0.000 2.339 ( -0.000 -0.000 -0.000) 0.000 2.339 ( -0.000 -0.000 -0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.848 ( -0.000 -0.000 -0.000) 0.000 2.848 ( -0.000 -0.000 -0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.008 ( -0.000 -0.000 -0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 5.927 ( -0.000 -0.000 -0.000) 0.000 5.927 ( 0.000 0.000 0.000) 0.000 5.927 ( 0.000 0.000 0.000) 0.000 5.927 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 5.940 ( 0.000 0.000 0.000) 0.000 5.940 ( 0.000 0.000 0.000) 0.000 5.940 ( 0.000 0.000 0.000) 0.000 5.940 ( 0.000 0.000 0.000) 0.000 5.981 ( 0.000 0.000 0.000) 0.000 5.981 ( 0.000 0.000 0.000) 0.000 5.981 ( 0.000 0.000 0.000) 0.000 5.981 ( 0.000 0.000 0.000) 0.000 7.639 ( 0.000 0.000 0.000) 0.000 7.639 ( 0.000 0.000 0.000) 0.000 7.639 ( 0.000 0.000 0.000) 0.000 7.639 ( 0.000 0.000 0.000) 0.000 8.225 ( 0.000 0.000 0.000) 0.000 8.225 ( 0.000 0.000 0.000) 0.000 8.225 ( 0.000 0.000 0.000) 0.000 8.225 ( 0.000 0.000 0.000) 0.000 8.232 ( 0.000 0.000 0.000) 0.000 8.232 ( 0.000 0.000 0.000) 0.000 8.232 ( 0.000 0.000 0.000) 0.000 8.232 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/12288 10.0 8.527 8.527 8.527 0.000 0.000 0.000 3/12288 20.0 2.141 2.141 2.141 0.000 0.000 0.000 3/12288 30.0 1.168 1.168 1.168 0.000 0.000 0.000 3/12288 40.0 0.810 0.810 0.810 0.000 0.000 0.000 3/12288 50.0 0.625 0.625 0.625 0.000 0.000 0.000 3/12288 60.0 0.510 0.510 0.510 0.000 0.000 0.000 3/12288 70.0 0.432 0.432 0.432 0.000 0.000 0.000 3/12288 80.0 0.375 0.375 0.375 0.000 0.000 0.000 3/12288 90.0 0.332 0.332 0.332 0.000 0.000 0.000 3/12288 100.0 0.298 0.298 0.298 0.000 0.000 0.000 3/12288 110.0 0.270 0.270 0.270 0.000 0.000 0.000 3/12288 120.0 0.247 0.247 0.247 0.000 0.000 0.000 3/12288 130.0 0.228 0.228 0.228 0.000 0.000 0.000 3/12288 140.0 0.211 0.211 0.211 0.000 0.000 0.000 3/12288 150.0 0.197 0.197 0.197 0.000 0.000 0.000 3/12288 160.0 0.184 0.184 0.184 0.000 0.000 0.000 3/12288 170.0 0.173 0.173 0.173 0.000 0.000 0.000 3/12288 180.0 0.164 0.164 0.164 0.000 0.000 0.000 3/12288 190.0 0.155 0.155 0.155 0.000 0.000 0.000 3/12288 200.0 0.147 0.147 0.147 0.000 0.000 0.000 3/12288 210.0 0.140 0.140 0.140 0.000 0.000 0.000 3/12288 220.0 0.134 0.134 0.134 0.000 0.000 0.000 3/12288 230.0 0.128 0.128 0.128 0.000 0.000 0.000 3/12288 240.0 0.123 0.123 0.123 0.000 0.000 0.000 3/12288 250.0 0.118 0.118 0.118 0.000 0.000 0.000 3/12288 260.0 0.113 0.113 0.113 0.000 0.000 0.000 3/12288 270.0 0.109 0.109 0.109 0.000 0.000 0.000 3/12288 280.0 0.105 0.105 0.105 0.000 0.000 0.000 3/12288 290.0 0.101 0.101 0.101 0.000 0.000 0.000 3/12288 300.0 0.098 0.098 0.098 0.000 0.000 0.000 3/12288 310.0 0.095 0.095 0.095 0.000 0.000 0.000 3/12288 320.0 0.092 0.092 0.092 0.000 0.000 0.000 3/12288 330.0 0.089 0.089 0.089 0.000 0.000 0.000 3/12288 340.0 0.087 0.087 0.087 0.000 0.000 0.000 3/12288 350.0 0.084 0.084 0.084 0.000 0.000 0.000 3/12288 360.0 0.082 0.082 0.082 0.000 0.000 0.000 3/12288 370.0 0.079 0.079 0.079 0.000 0.000 0.000 3/12288 380.0 0.077 0.077 0.077 0.000 0.000 0.000 3/12288 390.0 0.075 0.075 0.075 0.000 0.000 0.000 3/12288 400.0 0.074 0.074 0.074 0.000 0.000 0.000 3/12288 410.0 0.072 0.072 0.072 0.000 0.000 0.000 3/12288 420.0 0.070 0.070 0.070 0.000 0.000 0.000 3/12288 430.0 0.068 0.068 0.068 0.000 0.000 0.000 3/12288 440.0 0.067 0.067 0.067 0.000 0.000 0.000 3/12288 450.0 0.065 0.065 0.065 0.000 0.000 0.000 3/12288 460.0 0.064 0.064 0.064 0.000 0.000 0.000 3/12288 470.0 0.063 0.063 0.063 0.000 0.000 0.000 3/12288 480.0 0.061 0.061 0.061 0.000 0.000 0.000 3/12288 490.0 0.060 0.060 0.060 0.000 0.000 0.000 3/12288 500.0 0.059 0.059 0.059 0.000 0.000 0.000 3/12288 510.0 0.058 0.058 0.058 0.000 0.000 0.000 3/12288 520.0 0.057 0.057 0.057 0.000 0.000 0.000 3/12288 530.0 0.055 0.055 0.055 0.000 0.000 0.000 3/12288 540.0 0.054 0.054 0.054 0.000 0.000 0.000 3/12288 550.0 0.053 0.053 0.053 0.000 0.000 0.000 3/12288 560.0 0.053 0.053 0.053 0.000 0.000 0.000 3/12288 570.0 0.052 0.052 0.052 0.000 0.000 0.000 3/12288 580.0 0.051 0.051 0.051 0.000 0.000 0.000 3/12288 590.0 0.050 0.050 0.050 0.000 0.000 0.000 3/12288 600.0 0.049 0.049 0.049 0.000 0.000 0.000 3/12288 610.0 0.048 0.048 0.048 0.000 0.000 0.000 3/12288 620.0 0.047 0.047 0.047 0.000 0.000 0.000 3/12288 630.0 0.047 0.047 0.047 0.000 0.000 0.000 3/12288 640.0 0.046 0.046 0.046 0.000 0.000 0.000 3/12288 650.0 0.045 0.045 0.045 0.000 0.000 0.000 3/12288 660.0 0.045 0.045 0.045 0.000 0.000 0.000 3/12288 670.0 0.044 0.044 0.044 0.000 0.000 0.000 3/12288 680.0 0.043 0.043 0.043 0.000 0.000 0.000 3/12288 690.0 0.043 0.043 0.043 0.000 0.000 0.000 3/12288 700.0 0.042 0.042 0.042 0.000 0.000 0.000 3/12288 710.0 0.041 0.041 0.041 0.000 0.000 0.000 3/12288 720.0 0.041 0.041 0.041 0.000 0.000 0.000 3/12288 730.0 0.040 0.040 0.040 0.000 0.000 0.000 3/12288 740.0 0.040 0.040 0.040 0.000 0.000 0.000 3/12288 750.0 0.039 0.039 0.039 0.000 0.000 0.000 3/12288 760.0 0.039 0.039 0.039 0.000 0.000 0.000 3/12288 770.0 0.038 0.038 0.038 0.000 0.000 0.000 3/12288 780.0 0.038 0.038 0.038 0.000 0.000 0.000 3/12288 790.0 0.037 0.037 0.037 0.000 0.000 0.000 3/12288 800.0 0.037 0.037 0.037 0.000 0.000 0.000 3/12288 810.0 0.036 0.036 0.036 0.000 0.000 0.000 3/12288 820.0 0.036 0.036 0.036 0.000 0.000 0.000 3/12288 830.0 0.035 0.035 0.035 0.000 0.000 0.000 3/12288 840.0 0.035 0.035 0.035 0.000 0.000 0.000 3/12288 850.0 0.035 0.035 0.035 0.000 0.000 0.000 3/12288 860.0 0.034 0.034 0.034 0.000 0.000 0.000 3/12288 870.0 0.034 0.034 0.034 0.000 0.000 0.000 3/12288 880.0 0.033 0.033 0.033 0.000 0.000 0.000 3/12288 890.0 0.033 0.033 0.033 0.000 0.000 0.000 3/12288 900.0 0.033 0.033 0.033 0.000 0.000 0.000 3/12288 910.0 0.032 0.032 0.032 0.000 0.000 0.000 3/12288 920.0 0.032 0.032 0.032 0.000 0.000 0.000 3/12288 930.0 0.032 0.032 0.032 0.000 0.000 0.000 3/12288 940.0 0.031 0.031 0.031 0.000 0.000 0.000 3/12288 950.0 0.031 0.031 0.031 0.000 0.000 0.000 3/12288 960.0 0.031 0.031 0.031 0.000 0.000 0.000 3/12288 970.0 0.030 0.030 0.030 0.000 0.000 0.000 3/12288 980.0 0.030 0.030 0.030 0.000 0.000 0.000 3/12288 990.0 0.030 0.030 0.030 0.000 0.000 0.000 3/12288 1000.0 0.029 0.029 0.029 0.000 0.000 0.000 3/12288 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:36:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|