----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:42:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.305663870000000 5.305663870000000 5.305663870000000 b 5.305663870000000 -5.305663870000000 5.305663870000000 c 5.305663870000000 5.305663870000000 -5.305663870000000 Atomic positions (fractional): *1 O 0.72982766995697 0.26013296159121 0.77160369254993 15.999 2 O 0.98852926904128 0.95822397740704 0.72839630745007 15.999 3 O 0.51147073095872 0.23986703840879 0.96969470836576 15.999 4 O 0.54177602259296 0.53030529163424 0.77017233004303 15.999 5 O 0.53030529163424 0.77017233004303 0.54177602259296 15.999 6 O 0.77160369254993 0.72982766995697 0.26013296159121 15.999 7 O 0.95822397740704 0.72839630745007 0.98852926904128 15.999 8 O 0.96969470836576 0.51147073095872 0.23986703840879 15.999 9 O 0.26013296159121 0.77160369254993 0.72982766995697 15.999 10 O 0.72839630745007 0.98852926904128 0.95822397740704 15.999 11 O 0.23986703840879 0.96969470836576 0.51147073095872 15.999 12 O 0.77017233004303 0.54177602259296 0.53030529163424 15.999 13 O 0.04177602259296 0.27160369254993 0.01147073095872 15.999 14 O 0.76013296159121 0.03030529163424 0.48852926904128 15.999 15 O 0.73986703840879 0.22839630745007 0.27017233004303 15.999 16 O 0.46969470836576 0.22982766995697 0.45822397740704 15.999 17 O 0.45822397740704 0.46969470836576 0.22982766995697 15.999 18 O 0.22839630745007 0.27017233004303 0.73986703840879 15.999 19 O 0.48852926904128 0.76013296159121 0.03030529163424 15.999 20 O 0.27160369254993 0.01147073095872 0.04177602259296 15.999 21 O 0.27017233004303 0.73986703840879 0.22839630745007 15.999 22 O 0.03030529163424 0.48852926904128 0.76013296159121 15.999 23 O 0.01147073095872 0.04177602259296 0.27160369254993 15.999 24 O 0.22982766995697 0.45822397740704 0.46969470836576 15.999 *25 Tb 0.75000000000000 0.78238930946072 0.03238930946072 158.925 26 Tb 0.46761069053928 0.25000000000000 0.71761069053928 158.925 27 Tb 0.71761069053928 0.46761069053928 0.25000000000000 158.925 28 Tb 0.03238930946072 0.75000000000000 0.78238930946072 158.925 29 Tb 0.78238930946072 0.03238930946072 0.75000000000000 158.925 30 Tb 0.25000000000000 0.71761069053928 0.46761069053928 158.925 31 Tb 0.75000000000000 0.28238930946072 0.53238930946072 158.925 32 Tb 0.96761069053928 0.25000000000000 0.21761069053928 158.925 33 Tb 0.21761069053928 0.96761069053928 0.25000000000000 158.925 34 Tb 0.53238930946072 0.75000000000000 0.28238930946072 158.925 35 Tb 0.28238930946072 0.53238930946072 0.75000000000000 158.925 36 Tb 0.25000000000000 0.21761069053928 0.96761069053928 158.925 *37 Tb 0.00000000000000 0.50000000000000 0.00000000000000 158.925 38 Tb 0.50000000000000 0.00000000000000 0.00000000000000 158.925 39 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 40 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.611327740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.611327740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.611327740000000 Atomic positions (fractional): *1 O 0.15095449209208 0.62064920045784 0.10917846949912 15.999 > 1 2 O 0.34904550790792 0.37935079954216 0.60917846949912 15.999 > 2 3 O 0.34904550790792 0.62064920045784 0.89082153050088 15.999 > 3 4 O 0.37935079954216 0.39082153050088 0.15095449209208 15.999 > 4 5 O 0.89082153050088 0.65095449209208 0.87935079954216 15.999 > 5 6 O 0.10917846949912 0.15095449209208 0.62064920045784 15.999 > 6 7 O 0.37935079954216 0.60917846949912 0.34904550790792 15.999 > 7 8 O 0.89082153050088 0.34904550790792 0.62064920045784 15.999 > 8 9 O 0.12064920045784 0.60917846949912 0.65095449209208 15.999 > 9 10 O 0.10917846949912 0.84904550790792 0.87935079954216 15.999 > 10 11 O 0.12064920045784 0.39082153050088 0.84904550790792 15.999 > 11 12 O 0.15095449209208 0.37935079954216 0.39082153050088 15.999 > 12 13 O 0.12064920045784 0.89082153050088 0.15095449209208 15.999 > 13 14 O 0.37935079954216 0.10917846949912 0.65095449209208 15.999 > 14 15 O 0.37935079954216 0.89082153050088 0.84904550790792 15.999 > 15 16 O 0.60917846949912 0.84904550790792 0.62064920045784 15.999 > 16 17 O 0.12064920045784 0.10917846949912 0.34904550790792 15.999 > 17 18 O 0.39082153050088 0.34904550790792 0.87935079954216 15.999 > 18 19 O 0.15095449209208 0.87935079954216 0.60917846949912 15.999 > 19 20 O 0.39082153050088 0.65095449209208 0.62064920045784 15.999 > 20 21 O 0.34904550790792 0.87935079954216 0.39082153050088 15.999 > 21 22 O 0.60917846949912 0.15095449209208 0.87935079954216 15.999 > 22 23 O 0.15095449209208 0.12064920045784 0.89082153050088 15.999 > 23 24 O 0.34904550790792 0.12064920045784 0.10917846949912 15.999 > 24 25 O 0.65095449209208 0.12064920045784 0.60917846949912 15.999 > 1 26 O 0.84904550790792 0.87935079954216 0.10917846949912 15.999 > 2 27 O 0.84904550790792 0.12064920045784 0.39082153050088 15.999 > 3 28 O 0.87935079954216 0.89082153050088 0.65095449209208 15.999 > 4 29 O 0.39082153050088 0.15095449209208 0.37935079954216 15.999 > 5 30 O 0.60917846949912 0.65095449209208 0.12064920045784 15.999 > 6 31 O 0.87935079954216 0.10917846949912 0.84904550790792 15.999 > 7 32 O 0.39082153050088 0.84904550790792 0.12064920045784 15.999 > 8 33 O 0.62064920045784 0.10917846949912 0.15095449209208 15.999 > 9 34 O 0.60917846949912 0.34904550790792 0.37935079954216 15.999 > 10 35 O 0.62064920045784 0.89082153050088 0.34904550790792 15.999 > 11 36 O 0.65095449209208 0.87935079954216 0.89082153050088 15.999 > 12 37 O 0.62064920045784 0.39082153050088 0.65095449209208 15.999 > 13 38 O 0.87935079954216 0.60917846949912 0.15095449209208 15.999 > 14 39 O 0.87935079954216 0.39082153050088 0.34904550790792 15.999 > 15 40 O 0.10917846949912 0.34904550790792 0.12064920045784 15.999 > 16 41 O 0.62064920045784 0.60917846949912 0.84904550790792 15.999 > 17 42 O 0.89082153050088 0.84904550790792 0.37935079954216 15.999 > 18 43 O 0.65095449209208 0.37935079954216 0.10917846949912 15.999 > 19 44 O 0.89082153050088 0.15095449209208 0.12064920045784 15.999 > 20 45 O 0.84904550790792 0.37935079954216 0.89082153050088 15.999 > 21 46 O 0.10917846949912 0.65095449209208 0.37935079954216 15.999 > 22 47 O 0.65095449209208 0.62064920045784 0.39082153050088 15.999 > 23 48 O 0.84904550790792 0.62064920045784 0.60917846949912 15.999 > 24 *49 Tb 0.03238930946072 0.00000000000000 0.75000000000000 158.925 > 25 50 Tb 0.25000000000000 0.46761069053928 0.00000000000000 158.925 > 26 51 Tb 0.00000000000000 0.25000000000000 0.46761069053928 158.925 > 27 52 Tb 0.75000000000000 0.03238930946072 0.00000000000000 158.925 > 28 53 Tb 0.50000000000000 0.25000000000000 0.53238930946072 158.925 > 29 54 Tb 0.96761069053928 0.50000000000000 0.75000000000000 158.925 > 30 55 Tb 0.53238930946072 0.00000000000000 0.75000000000000 158.925 > 31 56 Tb 0.75000000000000 0.46761069053928 0.50000000000000 158.925 > 32 57 Tb 0.00000000000000 0.25000000000000 0.96761069053928 158.925 > 33 58 Tb 0.25000000000000 0.03238930946072 0.50000000000000 158.925 > 34 59 Tb 0.50000000000000 0.25000000000000 0.03238930946072 158.925 > 35 60 Tb 0.46761069053928 0.50000000000000 0.75000000000000 158.925 > 36 *61 Tb 0.75000000000000 0.25000000000000 0.75000000000000 158.925 > 37 62 Tb 0.25000000000000 0.75000000000000 0.75000000000000 158.925 > 38 63 Tb 0.25000000000000 0.25000000000000 0.75000000000000 158.925 > 39 64 Tb 0.25000000000000 0.25000000000000 0.25000000000000 158.925 > 40 65 Tb 0.53238930946072 0.50000000000000 0.25000000000000 158.925 > 25 66 Tb 0.75000000000000 0.96761069053928 0.50000000000000 158.925 > 26 67 Tb 0.50000000000000 0.75000000000000 0.96761069053928 158.925 > 27 68 Tb 0.25000000000000 0.53238930946072 0.50000000000000 158.925 > 28 69 Tb 0.00000000000000 0.75000000000000 0.03238930946072 158.925 > 29 70 Tb 0.46761069053928 0.00000000000000 0.25000000000000 158.925 > 30 71 Tb 0.03238930946072 0.50000000000000 0.25000000000000 158.925 > 31 72 Tb 0.25000000000000 0.96761069053928 0.00000000000000 158.925 > 32 73 Tb 0.50000000000000 0.75000000000000 0.46761069053928 158.925 > 33 74 Tb 0.75000000000000 0.53238930946072 0.00000000000000 158.925 > 34 75 Tb 0.00000000000000 0.75000000000000 0.53238930946072 158.925 > 35 76 Tb 0.96761069053928 0.00000000000000 0.25000000000000 158.925 > 36 77 Tb 0.25000000000000 0.75000000000000 0.25000000000000 158.925 > 37 78 Tb 0.75000000000000 0.25000000000000 0.25000000000000 158.925 > 38 79 Tb 0.75000000000000 0.75000000000000 0.25000000000000 158.925 > 39 80 Tb 0.75000000000000 0.75000000000000 0.75000000000000 158.925 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.611327740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.611327740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.611327740000000 Atomic positions (fractional): *1 O 0.15095449209208 0.62064920045784 0.10917846949912 15.999 > 1 2 O 0.34904550790792 0.37935079954216 0.60917846949912 15.999 > 2 3 O 0.34904550790792 0.62064920045784 0.89082153050088 15.999 > 3 4 O 0.37935079954216 0.39082153050088 0.15095449209208 15.999 > 4 5 O 0.89082153050088 0.65095449209208 0.87935079954216 15.999 > 5 6 O 0.10917846949912 0.15095449209208 0.62064920045784 15.999 > 6 7 O 0.37935079954216 0.60917846949912 0.34904550790792 15.999 > 7 8 O 0.89082153050088 0.34904550790792 0.62064920045784 15.999 > 8 9 O 0.12064920045784 0.60917846949912 0.65095449209208 15.999 > 9 10 O 0.10917846949912 0.84904550790792 0.87935079954216 15.999 > 10 11 O 0.12064920045784 0.39082153050088 0.84904550790792 15.999 > 11 12 O 0.15095449209208 0.37935079954216 0.39082153050088 15.999 > 12 13 O 0.12064920045784 0.89082153050088 0.15095449209208 15.999 > 13 14 O 0.37935079954216 0.10917846949912 0.65095449209208 15.999 > 14 15 O 0.37935079954216 0.89082153050088 0.84904550790792 15.999 > 15 16 O 0.60917846949912 0.84904550790792 0.62064920045784 15.999 > 16 17 O 0.12064920045784 0.10917846949912 0.34904550790792 15.999 > 17 18 O 0.39082153050088 0.34904550790792 0.87935079954216 15.999 > 18 19 O 0.15095449209208 0.87935079954216 0.60917846949912 15.999 > 19 20 O 0.39082153050088 0.65095449209208 0.62064920045784 15.999 > 20 21 O 0.34904550790792 0.87935079954216 0.39082153050088 15.999 > 21 22 O 0.60917846949912 0.15095449209208 0.87935079954216 15.999 > 22 23 O 0.15095449209208 0.12064920045784 0.89082153050088 15.999 > 23 24 O 0.34904550790792 0.12064920045784 0.10917846949912 15.999 > 24 25 O 0.65095449209208 0.12064920045784 0.60917846949912 15.999 > 1 26 O 0.84904550790792 0.87935079954216 0.10917846949912 15.999 > 2 27 O 0.84904550790792 0.12064920045784 0.39082153050088 15.999 > 3 28 O 0.87935079954216 0.89082153050088 0.65095449209208 15.999 > 4 29 O 0.39082153050088 0.15095449209208 0.37935079954216 15.999 > 5 30 O 0.60917846949912 0.65095449209208 0.12064920045784 15.999 > 6 31 O 0.87935079954216 0.10917846949912 0.84904550790792 15.999 > 7 32 O 0.39082153050088 0.84904550790792 0.12064920045784 15.999 > 8 33 O 0.62064920045784 0.10917846949912 0.15095449209208 15.999 > 9 34 O 0.60917846949912 0.34904550790792 0.37935079954216 15.999 > 10 35 O 0.62064920045784 0.89082153050088 0.34904550790792 15.999 > 11 36 O 0.65095449209208 0.87935079954216 0.89082153050088 15.999 > 12 37 O 0.62064920045784 0.39082153050088 0.65095449209208 15.999 > 13 38 O 0.87935079954216 0.60917846949912 0.15095449209208 15.999 > 14 39 O 0.87935079954216 0.39082153050088 0.34904550790792 15.999 > 15 40 O 0.10917846949912 0.34904550790792 0.12064920045784 15.999 > 16 41 O 0.62064920045784 0.60917846949912 0.84904550790792 15.999 > 17 42 O 0.89082153050088 0.84904550790792 0.37935079954216 15.999 > 18 43 O 0.65095449209208 0.37935079954216 0.10917846949912 15.999 > 19 44 O 0.89082153050088 0.15095449209208 0.12064920045784 15.999 > 20 45 O 0.84904550790792 0.37935079954216 0.89082153050088 15.999 > 21 46 O 0.10917846949912 0.65095449209208 0.37935079954216 15.999 > 22 47 O 0.65095449209208 0.62064920045784 0.39082153050088 15.999 > 23 48 O 0.84904550790792 0.62064920045784 0.60917846949912 15.999 > 24 *49 Tb 0.03238930946072 0.00000000000000 0.75000000000000 158.925 > 25 50 Tb 0.25000000000000 0.46761069053928 0.00000000000000 158.925 > 26 51 Tb 0.00000000000000 0.25000000000000 0.46761069053928 158.925 > 27 52 Tb 0.75000000000000 0.03238930946072 0.00000000000000 158.925 > 28 53 Tb 0.50000000000000 0.25000000000000 0.53238930946072 158.925 > 29 54 Tb 0.96761069053928 0.50000000000000 0.75000000000000 158.925 > 30 55 Tb 0.53238930946072 0.00000000000000 0.75000000000000 158.925 > 31 56 Tb 0.75000000000000 0.46761069053928 0.50000000000000 158.925 > 32 57 Tb 0.00000000000000 0.25000000000000 0.96761069053928 158.925 > 33 58 Tb 0.25000000000000 0.03238930946072 0.50000000000000 158.925 > 34 59 Tb 0.50000000000000 0.25000000000000 0.03238930946072 158.925 > 35 60 Tb 0.46761069053928 0.50000000000000 0.75000000000000 158.925 > 36 *61 Tb 0.75000000000000 0.25000000000000 0.75000000000000 158.925 > 37 62 Tb 0.25000000000000 0.75000000000000 0.75000000000000 158.925 > 38 63 Tb 0.25000000000000 0.25000000000000 0.75000000000000 158.925 > 39 64 Tb 0.25000000000000 0.25000000000000 0.25000000000000 158.925 > 40 65 Tb 0.53238930946072 0.50000000000000 0.25000000000000 158.925 > 25 66 Tb 0.75000000000000 0.96761069053928 0.50000000000000 158.925 > 26 67 Tb 0.50000000000000 0.75000000000000 0.96761069053928 158.925 > 27 68 Tb 0.25000000000000 0.53238930946072 0.50000000000000 158.925 > 28 69 Tb 0.00000000000000 0.75000000000000 0.03238930946072 158.925 > 29 70 Tb 0.46761069053928 0.00000000000000 0.25000000000000 158.925 > 30 71 Tb 0.03238930946072 0.50000000000000 0.25000000000000 158.925 > 31 72 Tb 0.25000000000000 0.96761069053928 0.00000000000000 158.925 > 32 73 Tb 0.50000000000000 0.75000000000000 0.46761069053928 158.925 > 33 74 Tb 0.75000000000000 0.53238930946072 0.00000000000000 158.925 > 34 75 Tb 0.00000000000000 0.75000000000000 0.53238930946072 158.925 > 35 76 Tb 0.96761069053928 0.00000000000000 0.25000000000000 158.925 > 36 77 Tb 0.25000000000000 0.75000000000000 0.25000000000000 158.925 > 37 78 Tb 0.75000000000000 0.25000000000000 0.25000000000000 158.925 > 38 79 Tb 0.75000000000000 0.75000000000000 0.25000000000000 158.925 > 39 80 Tb 0.75000000000000 0.75000000000000 0.75000000000000 158.925 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1647711 0.0000000 0.0000000 0.0000000 4.1647711 0.0000000 0.0000000 0.0000000 4.1647711 -------------------------- Born effective charges -------------------------- 1 O -2.4046233 0.2392228 0.0090130 0.1854354 -2.7507789 -0.1589969 0.0635729 -0.2832613 -2.3249957 2 O -2.4046233 0.2392228 -0.0090130 0.1854354 -2.7507789 0.1589969 -0.0635729 0.2832613 -2.3249957 3 O -2.4046233 -0.2392228 0.0090130 -0.1854354 -2.7507789 0.1589969 0.0635729 0.2832613 -2.3249957 4 O -2.7507789 -0.1589969 -0.1854354 -0.2832613 -2.3249957 -0.0635729 -0.2392228 -0.0090130 -2.4046233 5 O -2.3249957 -0.0635729 -0.2832613 -0.0090130 -2.4046233 -0.2392228 -0.1589969 -0.1854354 -2.7507789 6 O -2.3249957 0.0635729 -0.2832613 0.0090130 -2.4046233 0.2392228 -0.1589969 0.1854354 -2.7507789 7 O -2.7507789 0.1589969 0.1854354 0.2832613 -2.3249957 -0.0635729 0.2392228 -0.0090130 -2.4046233 8 O -2.3249957 0.0635729 0.2832613 0.0090130 -2.4046233 -0.2392228 0.1589969 -0.1854354 -2.7507789 9 O -2.7507789 -0.1589969 0.1854354 -0.2832613 -2.3249957 0.0635729 0.2392228 0.0090130 -2.4046233 10 O -2.3249957 -0.0635729 0.2832613 -0.0090130 -2.4046233 0.2392228 0.1589969 0.1854354 -2.7507789 11 O -2.7507789 0.1589969 -0.1854354 0.2832613 -2.3249957 0.0635729 -0.2392228 0.0090130 -2.4046233 12 O -2.4046233 -0.2392228 -0.0090130 -0.1854354 -2.7507789 -0.1589969 -0.0635729 -0.2832613 -2.3249957 13 O -2.7507789 0.1589969 0.1854354 0.2832613 -2.3249957 -0.0635729 0.2392228 -0.0090130 -2.4046233 14 O -2.7507789 0.1589969 -0.1854354 0.2832613 -2.3249957 0.0635729 -0.2392228 0.0090130 -2.4046233 15 O -2.7507789 -0.1589969 0.1854354 -0.2832613 -2.3249957 0.0635729 0.2392228 0.0090130 -2.4046233 16 O -2.3249957 -0.0635729 -0.2832613 -0.0090130 -2.4046233 -0.2392228 -0.1589969 -0.1854354 -2.7507789 17 O -2.7507789 -0.1589969 -0.1854354 -0.2832613 -2.3249957 -0.0635729 -0.2392228 -0.0090130 -2.4046233 18 O -2.3249957 0.0635729 -0.2832613 0.0090130 -2.4046233 0.2392228 -0.1589969 0.1854354 -2.7507789 19 O -2.4046233 -0.2392228 0.0090130 -0.1854354 -2.7507789 0.1589969 0.0635729 0.2832613 -2.3249957 20 O -2.3249957 -0.0635729 0.2832613 -0.0090130 -2.4046233 0.2392228 0.1589969 0.1854354 -2.7507789 21 O -2.4046233 0.2392228 0.0090130 0.1854354 -2.7507789 -0.1589969 0.0635729 -0.2832613 -2.3249957 22 O -2.3249957 0.0635729 0.2832613 0.0090130 -2.4046233 -0.2392228 0.1589969 -0.1854354 -2.7507789 23 O -2.4046233 0.2392228 -0.0090130 0.1854354 -2.7507789 0.1589969 -0.0635729 0.2832613 -2.3249957 24 O -2.4046233 -0.2392228 -0.0090130 -0.1854354 -2.7507789 -0.1589969 -0.0635729 -0.2832613 -2.3249957 25 Tb 3.5005665 0.0000000 -0.0000000 -0.0000000 3.9766083 0.4254566 0.0000000 0.3794351 3.5908110 26 Tb 3.5908110 0.0000000 -0.3794351 -0.0000000 3.5005665 0.0000000 -0.4254566 0.0000000 3.9766083 27 Tb 3.9766083 -0.4254566 -0.0000000 -0.3794351 3.5908110 0.0000000 0.0000000 0.0000000 3.5005665 28 Tb 3.5908110 0.0000000 0.3794351 -0.0000000 3.5005665 0.0000000 0.4254566 0.0000000 3.9766083 29 Tb 3.9766083 0.4254566 -0.0000000 0.3794351 3.5908110 0.0000000 0.0000000 0.0000000 3.5005665 30 Tb 3.5005665 0.0000000 -0.0000000 -0.0000000 3.9766083 -0.4254566 0.0000000 -0.3794351 3.5908110 31 Tb 3.5005665 0.0000000 -0.0000000 -0.0000000 3.9766083 -0.4254566 0.0000000 -0.3794351 3.5908110 32 Tb 3.5908110 0.0000000 0.3794351 -0.0000000 3.5005665 0.0000000 0.4254566 0.0000000 3.9766083 33 Tb 3.9766083 0.4254566 -0.0000000 0.3794351 3.5908110 0.0000000 0.0000000 0.0000000 3.5005665 34 Tb 3.5908110 0.0000000 -0.3794351 -0.0000000 3.5005665 0.0000000 -0.4254566 0.0000000 3.9766083 35 Tb 3.9766083 -0.4254566 -0.0000000 -0.3794351 3.5908110 0.0000000 0.0000000 0.0000000 3.5005665 36 Tb 3.5005665 0.0000000 -0.0000000 -0.0000000 3.9766083 0.4254566 0.0000000 0.3794351 3.5908110 37 Tb 3.8928101 0.4845458 0.5252531 0.5252531 3.8928101 -0.4845458 0.4845458 -0.5252531 3.8928101 38 Tb 3.8928101 -0.4845458 0.5252531 -0.5252531 3.8928101 0.4845458 0.4845458 0.5252531 3.8928101 39 Tb 3.8928101 0.4845458 -0.5252531 0.5252531 3.8928101 0.4845458 -0.4845458 0.5252531 3.8928101 40 Tb 3.8928101 -0.4845458 -0.5252531 -0.5252531 3.8928101 -0.4845458 -0.4845458 -0.5252531 3.8928101 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.464 Solver_block: 200 / 240 - Time: 0.441 Solver_block: 240 / 240 - Time: 0.225 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.215 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:43:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:43:02]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.305663870000000 5.305663870000000 5.305663870000000 b 5.305663870000000 -5.305663870000000 5.305663870000000 c 5.305663870000000 5.305663870000000 -5.305663870000000 Atomic positions (fractional): 1 O 0.72982766995697 0.26013296159121 0.77160369254993 15.999 2 O 0.98852926904128 0.95822397740704 0.72839630745007 15.999 3 O 0.51147073095872 0.23986703840879 0.96969470836576 15.999 4 O 0.54177602259296 0.53030529163424 0.77017233004303 15.999 5 O 0.53030529163424 0.77017233004303 0.54177602259296 15.999 6 O 0.77160369254993 0.72982766995697 0.26013296159121 15.999 7 O 0.95822397740704 0.72839630745007 0.98852926904128 15.999 8 O 0.96969470836576 0.51147073095872 0.23986703840879 15.999 9 O 0.26013296159121 0.77160369254993 0.72982766995697 15.999 10 O 0.72839630745007 0.98852926904128 0.95822397740704 15.999 11 O 0.23986703840879 0.96969470836576 0.51147073095872 15.999 12 O 0.77017233004303 0.54177602259296 0.53030529163424 15.999 13 O 0.04177602259296 0.27160369254993 0.01147073095872 15.999 14 O 0.76013296159121 0.03030529163424 0.48852926904128 15.999 15 O 0.73986703840879 0.22839630745007 0.27017233004303 15.999 16 O 0.46969470836576 0.22982766995697 0.45822397740704 15.999 17 O 0.45822397740704 0.46969470836576 0.22982766995697 15.999 18 O 0.22839630745007 0.27017233004303 0.73986703840879 15.999 19 O 0.48852926904128 0.76013296159121 0.03030529163424 15.999 20 O 0.27160369254993 0.01147073095872 0.04177602259296 15.999 21 O 0.27017233004303 0.73986703840879 0.22839630745007 15.999 22 O 0.03030529163424 0.48852926904128 0.76013296159121 15.999 23 O 0.01147073095872 0.04177602259296 0.27160369254993 15.999 24 O 0.22982766995697 0.45822397740704 0.46969470836576 15.999 25 Tb 0.75000000000000 0.78238930946072 0.03238930946072 158.925 26 Tb 0.46761069053928 0.25000000000000 0.71761069053928 158.925 27 Tb 0.71761069053928 0.46761069053928 0.25000000000000 158.925 28 Tb 0.03238930946072 0.75000000000000 0.78238930946072 158.925 29 Tb 0.78238930946072 0.03238930946072 0.75000000000000 158.925 30 Tb 0.25000000000000 0.71761069053928 0.46761069053928 158.925 31 Tb 0.75000000000000 0.28238930946072 0.53238930946072 158.925 32 Tb 0.96761069053928 0.25000000000000 0.21761069053928 158.925 33 Tb 0.21761069053928 0.96761069053928 0.25000000000000 158.925 34 Tb 0.53238930946072 0.75000000000000 0.28238930946072 158.925 35 Tb 0.28238930946072 0.53238930946072 0.75000000000000 158.925 36 Tb 0.25000000000000 0.21761069053928 0.96761069053928 158.925 37 Tb 0.00000000000000 0.50000000000000 0.00000000000000 158.925 38 Tb 0.50000000000000 0.00000000000000 0.00000000000000 158.925 39 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 40 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.611327740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.611327740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.611327740000000 Atomic positions (fractional): 1 O 0.15095449209208 0.62064920045784 0.10917846949912 15.999 > 1 2 O 0.34904550790792 0.37935079954216 0.60917846949912 15.999 > 2 3 O 0.34904550790792 0.62064920045784 0.89082153050088 15.999 > 3 4 O 0.37935079954216 0.39082153050088 0.15095449209208 15.999 > 4 5 O 0.89082153050088 0.65095449209208 0.87935079954216 15.999 > 5 6 O 0.10917846949912 0.15095449209208 0.62064920045784 15.999 > 6 7 O 0.37935079954216 0.60917846949912 0.34904550790792 15.999 > 7 8 O 0.89082153050088 0.34904550790792 0.62064920045784 15.999 > 8 9 O 0.12064920045784 0.60917846949912 0.65095449209208 15.999 > 9 10 O 0.10917846949912 0.84904550790792 0.87935079954216 15.999 > 10 11 O 0.12064920045784 0.39082153050088 0.84904550790792 15.999 > 11 12 O 0.15095449209208 0.37935079954216 0.39082153050088 15.999 > 12 13 O 0.12064920045784 0.89082153050088 0.15095449209208 15.999 > 13 14 O 0.37935079954216 0.10917846949912 0.65095449209208 15.999 > 14 15 O 0.37935079954216 0.89082153050088 0.84904550790792 15.999 > 15 16 O 0.60917846949912 0.84904550790792 0.62064920045784 15.999 > 16 17 O 0.12064920045784 0.10917846949912 0.34904550790792 15.999 > 17 18 O 0.39082153050088 0.34904550790792 0.87935079954216 15.999 > 18 19 O 0.15095449209208 0.87935079954216 0.60917846949912 15.999 > 19 20 O 0.39082153050088 0.65095449209208 0.62064920045784 15.999 > 20 21 O 0.34904550790792 0.87935079954216 0.39082153050088 15.999 > 21 22 O 0.60917846949912 0.15095449209208 0.87935079954216 15.999 > 22 23 O 0.15095449209208 0.12064920045784 0.89082153050088 15.999 > 23 24 O 0.34904550790792 0.12064920045784 0.10917846949912 15.999 > 24 25 O 0.65095449209208 0.12064920045784 0.60917846949912 15.999 > 1 26 O 0.84904550790792 0.87935079954216 0.10917846949912 15.999 > 2 27 O 0.84904550790792 0.12064920045784 0.39082153050088 15.999 > 3 28 O 0.87935079954216 0.89082153050088 0.65095449209208 15.999 > 4 29 O 0.39082153050088 0.15095449209208 0.37935079954216 15.999 > 5 30 O 0.60917846949912 0.65095449209208 0.12064920045784 15.999 > 6 31 O 0.87935079954216 0.10917846949912 0.84904550790792 15.999 > 7 32 O 0.39082153050088 0.84904550790792 0.12064920045784 15.999 > 8 33 O 0.62064920045784 0.10917846949912 0.15095449209208 15.999 > 9 34 O 0.60917846949912 0.34904550790792 0.37935079954216 15.999 > 10 35 O 0.62064920045784 0.89082153050088 0.34904550790792 15.999 > 11 36 O 0.65095449209208 0.87935079954216 0.89082153050088 15.999 > 12 37 O 0.62064920045784 0.39082153050088 0.65095449209208 15.999 > 13 38 O 0.87935079954216 0.60917846949912 0.15095449209208 15.999 > 14 39 O 0.87935079954216 0.39082153050088 0.34904550790792 15.999 > 15 40 O 0.10917846949912 0.34904550790792 0.12064920045784 15.999 > 16 41 O 0.62064920045784 0.60917846949912 0.84904550790792 15.999 > 17 42 O 0.89082153050088 0.84904550790792 0.37935079954216 15.999 > 18 43 O 0.65095449209208 0.37935079954216 0.10917846949912 15.999 > 19 44 O 0.89082153050088 0.15095449209208 0.12064920045784 15.999 > 20 45 O 0.84904550790792 0.37935079954216 0.89082153050088 15.999 > 21 46 O 0.10917846949912 0.65095449209208 0.37935079954216 15.999 > 22 47 O 0.65095449209208 0.62064920045784 0.39082153050088 15.999 > 23 48 O 0.84904550790792 0.62064920045784 0.60917846949912 15.999 > 24 49 Tb 0.03238930946072 0.00000000000000 0.75000000000000 158.925 > 49 50 Tb 0.25000000000000 0.46761069053928 0.00000000000000 158.925 > 50 51 Tb 0.00000000000000 0.25000000000000 0.46761069053928 158.925 > 51 52 Tb 0.75000000000000 0.03238930946072 0.00000000000000 158.925 > 52 53 Tb 0.50000000000000 0.25000000000000 0.53238930946072 158.925 > 53 54 Tb 0.96761069053928 0.50000000000000 0.75000000000000 158.925 > 54 55 Tb 0.53238930946072 0.00000000000000 0.75000000000000 158.925 > 55 56 Tb 0.75000000000000 0.46761069053928 0.50000000000000 158.925 > 56 57 Tb 0.00000000000000 0.25000000000000 0.96761069053928 158.925 > 57 58 Tb 0.25000000000000 0.03238930946072 0.50000000000000 158.925 > 58 59 Tb 0.50000000000000 0.25000000000000 0.03238930946072 158.925 > 59 60 Tb 0.46761069053928 0.50000000000000 0.75000000000000 158.925 > 60 61 Tb 0.75000000000000 0.25000000000000 0.75000000000000 158.925 > 61 62 Tb 0.25000000000000 0.75000000000000 0.75000000000000 158.925 > 62 63 Tb 0.25000000000000 0.25000000000000 0.75000000000000 158.925 > 63 64 Tb 0.25000000000000 0.25000000000000 0.25000000000000 158.925 > 64 65 Tb 0.53238930946072 0.50000000000000 0.25000000000000 158.925 > 49 66 Tb 0.75000000000000 0.96761069053928 0.50000000000000 158.925 > 50 67 Tb 0.50000000000000 0.75000000000000 0.96761069053928 158.925 > 51 68 Tb 0.25000000000000 0.53238930946072 0.50000000000000 158.925 > 52 69 Tb 0.00000000000000 0.75000000000000 0.03238930946072 158.925 > 53 70 Tb 0.46761069053928 0.00000000000000 0.25000000000000 158.925 > 54 71 Tb 0.03238930946072 0.50000000000000 0.25000000000000 158.925 > 55 72 Tb 0.25000000000000 0.96761069053928 0.00000000000000 158.925 > 56 73 Tb 0.50000000000000 0.75000000000000 0.46761069053928 158.925 > 57 74 Tb 0.75000000000000 0.53238930946072 0.00000000000000 158.925 > 58 75 Tb 0.00000000000000 0.75000000000000 0.53238930946072 158.925 > 59 76 Tb 0.96761069053928 0.00000000000000 0.25000000000000 158.925 > 60 77 Tb 0.25000000000000 0.75000000000000 0.25000000000000 158.925 > 61 78 Tb 0.75000000000000 0.25000000000000 0.25000000000000 158.925 > 62 79 Tb 0.75000000000000 0.75000000000000 0.25000000000000 158.925 > 63 80 Tb 0.75000000000000 0.75000000000000 0.75000000000000 158.925 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1647711 0.0000000 0.0000000 0.0000000 4.1647711 0.0000000 0.0000000 0.0000000 4.1647711 -------------------------- Born effective charges -------------------------- 1 O -2.4046233 0.2392228 0.0090130 0.1854354 -2.7507789 -0.1589969 0.0635729 -0.2832613 -2.3249957 2 O -2.4046233 0.2392228 -0.0090130 0.1854354 -2.7507789 0.1589969 -0.0635729 0.2832613 -2.3249957 3 O -2.4046233 -0.2392228 0.0090130 -0.1854354 -2.7507789 0.1589969 0.0635729 0.2832613 -2.3249957 4 O -2.7507789 -0.1589969 -0.1854354 -0.2832613 -2.3249957 -0.0635729 -0.2392228 -0.0090130 -2.4046233 5 O -2.3249957 -0.0635729 -0.2832613 -0.0090130 -2.4046233 -0.2392228 -0.1589969 -0.1854354 -2.7507789 6 O -2.3249957 0.0635729 -0.2832613 0.0090130 -2.4046233 0.2392228 -0.1589969 0.1854354 -2.7507789 7 O -2.7507789 0.1589969 0.1854354 0.2832613 -2.3249957 -0.0635729 0.2392228 -0.0090130 -2.4046233 8 O -2.3249957 0.0635729 0.2832613 0.0090130 -2.4046233 -0.2392228 0.1589969 -0.1854354 -2.7507789 9 O -2.7507789 -0.1589969 0.1854354 -0.2832613 -2.3249957 0.0635729 0.2392228 0.0090130 -2.4046233 10 O -2.3249957 -0.0635729 0.2832613 -0.0090130 -2.4046233 0.2392228 0.1589969 0.1854354 -2.7507789 11 O -2.7507789 0.1589969 -0.1854354 0.2832613 -2.3249957 0.0635729 -0.2392228 0.0090130 -2.4046233 12 O -2.4046233 -0.2392228 -0.0090130 -0.1854354 -2.7507789 -0.1589969 -0.0635729 -0.2832613 -2.3249957 13 O -2.7507789 0.1589969 0.1854354 0.2832613 -2.3249957 -0.0635729 0.2392228 -0.0090130 -2.4046233 14 O -2.7507789 0.1589969 -0.1854354 0.2832613 -2.3249957 0.0635729 -0.2392228 0.0090130 -2.4046233 15 O -2.7507789 -0.1589969 0.1854354 -0.2832613 -2.3249957 0.0635729 0.2392228 0.0090130 -2.4046233 16 O -2.3249957 -0.0635729 -0.2832613 -0.0090130 -2.4046233 -0.2392228 -0.1589969 -0.1854354 -2.7507789 17 O -2.7507789 -0.1589969 -0.1854354 -0.2832613 -2.3249957 -0.0635729 -0.2392228 -0.0090130 -2.4046233 18 O -2.3249957 0.0635729 -0.2832613 0.0090130 -2.4046233 0.2392228 -0.1589969 0.1854354 -2.7507789 19 O -2.4046233 -0.2392228 0.0090130 -0.1854354 -2.7507789 0.1589969 0.0635729 0.2832613 -2.3249957 20 O -2.3249957 -0.0635729 0.2832613 -0.0090130 -2.4046233 0.2392228 0.1589969 0.1854354 -2.7507789 21 O -2.4046233 0.2392228 0.0090130 0.1854354 -2.7507789 -0.1589969 0.0635729 -0.2832613 -2.3249957 22 O -2.3249957 0.0635729 0.2832613 0.0090130 -2.4046233 -0.2392228 0.1589969 -0.1854354 -2.7507789 23 O -2.4046233 0.2392228 -0.0090130 0.1854354 -2.7507789 0.1589969 -0.0635729 0.2832613 -2.3249957 24 O -2.4046233 -0.2392228 -0.0090130 -0.1854354 -2.7507789 -0.1589969 -0.0635729 -0.2832613 -2.3249957 25 Tb 3.5005665 0.0000000 -0.0000000 -0.0000000 3.9766083 0.4254566 0.0000000 0.3794351 3.5908110 26 Tb 3.5908110 0.0000000 -0.3794351 -0.0000000 3.5005665 0.0000000 -0.4254566 0.0000000 3.9766083 27 Tb 3.9766083 -0.4254566 -0.0000000 -0.3794351 3.5908110 0.0000000 0.0000000 0.0000000 3.5005665 28 Tb 3.5908110 0.0000000 0.3794351 -0.0000000 3.5005665 0.0000000 0.4254566 0.0000000 3.9766083 29 Tb 3.9766083 0.4254566 -0.0000000 0.3794351 3.5908110 0.0000000 0.0000000 0.0000000 3.5005665 30 Tb 3.5005665 0.0000000 -0.0000000 -0.0000000 3.9766083 -0.4254566 0.0000000 -0.3794351 3.5908110 31 Tb 3.5005665 0.0000000 -0.0000000 -0.0000000 3.9766083 -0.4254566 0.0000000 -0.3794351 3.5908110 32 Tb 3.5908110 0.0000000 0.3794351 -0.0000000 3.5005665 0.0000000 0.4254566 0.0000000 3.9766083 33 Tb 3.9766083 0.4254566 -0.0000000 0.3794351 3.5908110 0.0000000 0.0000000 0.0000000 3.5005665 34 Tb 3.5908110 0.0000000 -0.3794351 -0.0000000 3.5005665 0.0000000 -0.4254566 0.0000000 3.9766083 35 Tb 3.9766083 -0.4254566 -0.0000000 -0.3794351 3.5908110 0.0000000 0.0000000 0.0000000 3.5005665 36 Tb 3.5005665 0.0000000 -0.0000000 -0.0000000 3.9766083 0.4254566 0.0000000 0.3794351 3.5908110 37 Tb 3.8928101 0.4845458 0.5252531 0.5252531 3.8928101 -0.4845458 0.4845458 -0.5252531 3.8928101 38 Tb 3.8928101 -0.4845458 0.5252531 -0.5252531 3.8928101 0.4845458 0.4845458 0.5252531 3.8928101 39 Tb 3.8928101 0.4845458 -0.5252531 0.5252531 3.8928101 0.4845458 -0.4845458 0.5252531 3.8928101 40 Tb 3.8928101 -0.4845458 -0.5252531 -0.5252531 3.8928101 -0.4845458 -0.4845458 -0.5252531 3.8928101 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, 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[ 61, 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:43:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:43:13]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.305663870000000 5.305663870000000 5.305663870000000 b 5.305663870000000 -5.305663870000000 5.305663870000000 c 5.305663870000000 5.305663870000000 -5.305663870000000 Atomic positions (fractional): 1 O 0.72982766995697 0.26013296159121 0.77160369254993 15.999 2 O 0.98852926904128 0.95822397740704 0.72839630745007 15.999 3 O 0.51147073095872 0.23986703840879 0.96969470836576 15.999 4 O 0.54177602259296 0.53030529163424 0.77017233004303 15.999 5 O 0.53030529163424 0.77017233004303 0.54177602259296 15.999 6 O 0.77160369254993 0.72982766995697 0.26013296159121 15.999 7 O 0.95822397740704 0.72839630745007 0.98852926904128 15.999 8 O 0.96969470836576 0.51147073095872 0.23986703840879 15.999 9 O 0.26013296159121 0.77160369254993 0.72982766995697 15.999 10 O 0.72839630745007 0.98852926904128 0.95822397740704 15.999 11 O 0.23986703840879 0.96969470836576 0.51147073095872 15.999 12 O 0.77017233004303 0.54177602259296 0.53030529163424 15.999 13 O 0.04177602259296 0.27160369254993 0.01147073095872 15.999 14 O 0.76013296159121 0.03030529163424 0.48852926904128 15.999 15 O 0.73986703840879 0.22839630745007 0.27017233004303 15.999 16 O 0.46969470836576 0.22982766995697 0.45822397740704 15.999 17 O 0.45822397740704 0.46969470836576 0.22982766995697 15.999 18 O 0.22839630745007 0.27017233004303 0.73986703840879 15.999 19 O 0.48852926904128 0.76013296159121 0.03030529163424 15.999 20 O 0.27160369254993 0.01147073095872 0.04177602259296 15.999 21 O 0.27017233004303 0.73986703840879 0.22839630745007 15.999 22 O 0.03030529163424 0.48852926904128 0.76013296159121 15.999 23 O 0.01147073095872 0.04177602259296 0.27160369254993 15.999 24 O 0.22982766995697 0.45822397740704 0.46969470836576 15.999 25 Tb 0.75000000000000 0.78238930946072 0.03238930946072 158.925 26 Tb 0.46761069053928 0.25000000000000 0.71761069053928 158.925 27 Tb 0.71761069053928 0.46761069053928 0.25000000000000 158.925 28 Tb 0.03238930946072 0.75000000000000 0.78238930946072 158.925 29 Tb 0.78238930946072 0.03238930946072 0.75000000000000 158.925 30 Tb 0.25000000000000 0.71761069053928 0.46761069053928 158.925 31 Tb 0.75000000000000 0.28238930946072 0.53238930946072 158.925 32 Tb 0.96761069053928 0.25000000000000 0.21761069053928 158.925 33 Tb 0.21761069053928 0.96761069053928 0.25000000000000 158.925 34 Tb 0.53238930946072 0.75000000000000 0.28238930946072 158.925 35 Tb 0.28238930946072 0.53238930946072 0.75000000000000 158.925 36 Tb 0.25000000000000 0.21761069053928 0.96761069053928 158.925 37 Tb 0.00000000000000 0.50000000000000 0.00000000000000 158.925 38 Tb 0.50000000000000 0.00000000000000 0.00000000000000 158.925 39 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 40 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.611327740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.611327740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.611327740000000 Atomic positions (fractional): 1 O 0.15095449209208 0.62064920045784 0.10917846949912 15.999 > 1 2 O 0.34904550790792 0.37935079954216 0.60917846949912 15.999 > 2 3 O 0.34904550790792 0.62064920045784 0.89082153050088 15.999 > 3 4 O 0.37935079954216 0.39082153050088 0.15095449209208 15.999 > 4 5 O 0.89082153050088 0.65095449209208 0.87935079954216 15.999 > 5 6 O 0.10917846949912 0.15095449209208 0.62064920045784 15.999 > 6 7 O 0.37935079954216 0.60917846949912 0.34904550790792 15.999 > 7 8 O 0.89082153050088 0.34904550790792 0.62064920045784 15.999 > 8 9 O 0.12064920045784 0.60917846949912 0.65095449209208 15.999 > 9 10 O 0.10917846949912 0.84904550790792 0.87935079954216 15.999 > 10 11 O 0.12064920045784 0.39082153050088 0.84904550790792 15.999 > 11 12 O 0.15095449209208 0.37935079954216 0.39082153050088 15.999 > 12 13 O 0.12064920045784 0.89082153050088 0.15095449209208 15.999 > 13 14 O 0.37935079954216 0.10917846949912 0.65095449209208 15.999 > 14 15 O 0.37935079954216 0.89082153050088 0.84904550790792 15.999 > 15 16 O 0.60917846949912 0.84904550790792 0.62064920045784 15.999 > 16 17 O 0.12064920045784 0.10917846949912 0.34904550790792 15.999 > 17 18 O 0.39082153050088 0.34904550790792 0.87935079954216 15.999 > 18 19 O 0.15095449209208 0.87935079954216 0.60917846949912 15.999 > 19 20 O 0.39082153050088 0.65095449209208 0.62064920045784 15.999 > 20 21 O 0.34904550790792 0.87935079954216 0.39082153050088 15.999 > 21 22 O 0.60917846949912 0.15095449209208 0.87935079954216 15.999 > 22 23 O 0.15095449209208 0.12064920045784 0.89082153050088 15.999 > 23 24 O 0.34904550790792 0.12064920045784 0.10917846949912 15.999 > 24 25 O 0.65095449209208 0.12064920045784 0.60917846949912 15.999 > 1 26 O 0.84904550790792 0.87935079954216 0.10917846949912 15.999 > 2 27 O 0.84904550790792 0.12064920045784 0.39082153050088 15.999 > 3 28 O 0.87935079954216 0.89082153050088 0.65095449209208 15.999 > 4 29 O 0.39082153050088 0.15095449209208 0.37935079954216 15.999 > 5 30 O 0.60917846949912 0.65095449209208 0.12064920045784 15.999 > 6 31 O 0.87935079954216 0.10917846949912 0.84904550790792 15.999 > 7 32 O 0.39082153050088 0.84904550790792 0.12064920045784 15.999 > 8 33 O 0.62064920045784 0.10917846949912 0.15095449209208 15.999 > 9 34 O 0.60917846949912 0.34904550790792 0.37935079954216 15.999 > 10 35 O 0.62064920045784 0.89082153050088 0.34904550790792 15.999 > 11 36 O 0.65095449209208 0.87935079954216 0.89082153050088 15.999 > 12 37 O 0.62064920045784 0.39082153050088 0.65095449209208 15.999 > 13 38 O 0.87935079954216 0.60917846949912 0.15095449209208 15.999 > 14 39 O 0.87935079954216 0.39082153050088 0.34904550790792 15.999 > 15 40 O 0.10917846949912 0.34904550790792 0.12064920045784 15.999 > 16 41 O 0.62064920045784 0.60917846949912 0.84904550790792 15.999 > 17 42 O 0.89082153050088 0.84904550790792 0.37935079954216 15.999 > 18 43 O 0.65095449209208 0.37935079954216 0.10917846949912 15.999 > 19 44 O 0.89082153050088 0.15095449209208 0.12064920045784 15.999 > 20 45 O 0.84904550790792 0.37935079954216 0.89082153050088 15.999 > 21 46 O 0.10917846949912 0.65095449209208 0.37935079954216 15.999 > 22 47 O 0.65095449209208 0.62064920045784 0.39082153050088 15.999 > 23 48 O 0.84904550790792 0.62064920045784 0.60917846949912 15.999 > 24 49 Tb 0.03238930946072 0.00000000000000 0.75000000000000 158.925 > 49 50 Tb 0.25000000000000 0.46761069053928 0.00000000000000 158.925 > 50 51 Tb 0.00000000000000 0.25000000000000 0.46761069053928 158.925 > 51 52 Tb 0.75000000000000 0.03238930946072 0.00000000000000 158.925 > 52 53 Tb 0.50000000000000 0.25000000000000 0.53238930946072 158.925 > 53 54 Tb 0.96761069053928 0.50000000000000 0.75000000000000 158.925 > 54 55 Tb 0.53238930946072 0.00000000000000 0.75000000000000 158.925 > 55 56 Tb 0.75000000000000 0.46761069053928 0.50000000000000 158.925 > 56 57 Tb 0.00000000000000 0.25000000000000 0.96761069053928 158.925 > 57 58 Tb 0.25000000000000 0.03238930946072 0.50000000000000 158.925 > 58 59 Tb 0.50000000000000 0.25000000000000 0.03238930946072 158.925 > 59 60 Tb 0.46761069053928 0.50000000000000 0.75000000000000 158.925 > 60 61 Tb 0.75000000000000 0.25000000000000 0.75000000000000 158.925 > 61 62 Tb 0.25000000000000 0.75000000000000 0.75000000000000 158.925 > 62 63 Tb 0.25000000000000 0.25000000000000 0.75000000000000 158.925 > 63 64 Tb 0.25000000000000 0.25000000000000 0.25000000000000 158.925 > 64 65 Tb 0.53238930946072 0.50000000000000 0.25000000000000 158.925 > 49 66 Tb 0.75000000000000 0.96761069053928 0.50000000000000 158.925 > 50 67 Tb 0.50000000000000 0.75000000000000 0.96761069053928 158.925 > 51 68 Tb 0.25000000000000 0.53238930946072 0.50000000000000 158.925 > 52 69 Tb 0.00000000000000 0.75000000000000 0.03238930946072 158.925 > 53 70 Tb 0.46761069053928 0.00000000000000 0.25000000000000 158.925 > 54 71 Tb 0.03238930946072 0.50000000000000 0.25000000000000 158.925 > 55 72 Tb 0.25000000000000 0.96761069053928 0.00000000000000 158.925 > 56 73 Tb 0.50000000000000 0.75000000000000 0.46761069053928 158.925 > 57 74 Tb 0.75000000000000 0.53238930946072 0.00000000000000 158.925 > 58 75 Tb 0.00000000000000 0.75000000000000 0.53238930946072 158.925 > 59 76 Tb 0.96761069053928 0.00000000000000 0.25000000000000 158.925 > 60 77 Tb 0.25000000000000 0.75000000000000 0.25000000000000 158.925 > 61 78 Tb 0.75000000000000 0.25000000000000 0.25000000000000 158.925 > 62 79 Tb 0.75000000000000 0.75000000000000 0.25000000000000 158.925 > 63 80 Tb 0.75000000000000 0.75000000000000 0.75000000000000 158.925 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1647711 0.0000000 0.0000000 0.0000000 4.1647711 0.0000000 0.0000000 0.0000000 4.1647711 -------------------------- Born effective charges -------------------------- 1 O -2.4046233 0.2392228 0.0090130 0.1854354 -2.7507789 -0.1589969 0.0635729 -0.2832613 -2.3249957 2 O -2.4046233 0.2392228 -0.0090130 0.1854354 -2.7507789 0.1589969 -0.0635729 0.2832613 -2.3249957 3 O -2.4046233 -0.2392228 0.0090130 -0.1854354 -2.7507789 0.1589969 0.0635729 0.2832613 -2.3249957 4 O -2.7507789 -0.1589969 -0.1854354 -0.2832613 -2.3249957 -0.0635729 -0.2392228 -0.0090130 -2.4046233 5 O -2.3249957 -0.0635729 -0.2832613 -0.0090130 -2.4046233 -0.2392228 -0.1589969 -0.1854354 -2.7507789 6 O -2.3249957 0.0635729 -0.2832613 0.0090130 -2.4046233 0.2392228 -0.1589969 0.1854354 -2.7507789 7 O -2.7507789 0.1589969 0.1854354 0.2832613 -2.3249957 -0.0635729 0.2392228 -0.0090130 -2.4046233 8 O -2.3249957 0.0635729 0.2832613 0.0090130 -2.4046233 -0.2392228 0.1589969 -0.1854354 -2.7507789 9 O -2.7507789 -0.1589969 0.1854354 -0.2832613 -2.3249957 0.0635729 0.2392228 0.0090130 -2.4046233 10 O -2.3249957 -0.0635729 0.2832613 -0.0090130 -2.4046233 0.2392228 0.1589969 0.1854354 -2.7507789 11 O -2.7507789 0.1589969 -0.1854354 0.2832613 -2.3249957 0.0635729 -0.2392228 0.0090130 -2.4046233 12 O -2.4046233 -0.2392228 -0.0090130 -0.1854354 -2.7507789 -0.1589969 -0.0635729 -0.2832613 -2.3249957 13 O -2.7507789 0.1589969 0.1854354 0.2832613 -2.3249957 -0.0635729 0.2392228 -0.0090130 -2.4046233 14 O -2.7507789 0.1589969 -0.1854354 0.2832613 -2.3249957 0.0635729 -0.2392228 0.0090130 -2.4046233 15 O -2.7507789 -0.1589969 0.1854354 -0.2832613 -2.3249957 0.0635729 0.2392228 0.0090130 -2.4046233 16 O -2.3249957 -0.0635729 -0.2832613 -0.0090130 -2.4046233 -0.2392228 -0.1589969 -0.1854354 -2.7507789 17 O -2.7507789 -0.1589969 -0.1854354 -0.2832613 -2.3249957 -0.0635729 -0.2392228 -0.0090130 -2.4046233 18 O -2.3249957 0.0635729 -0.2832613 0.0090130 -2.4046233 0.2392228 -0.1589969 0.1854354 -2.7507789 19 O -2.4046233 -0.2392228 0.0090130 -0.1854354 -2.7507789 0.1589969 0.0635729 0.2832613 -2.3249957 20 O -2.3249957 -0.0635729 0.2832613 -0.0090130 -2.4046233 0.2392228 0.1589969 0.1854354 -2.7507789 21 O -2.4046233 0.2392228 0.0090130 0.1854354 -2.7507789 -0.1589969 0.0635729 -0.2832613 -2.3249957 22 O -2.3249957 0.0635729 0.2832613 0.0090130 -2.4046233 -0.2392228 0.1589969 -0.1854354 -2.7507789 23 O -2.4046233 0.2392228 -0.0090130 0.1854354 -2.7507789 0.1589969 -0.0635729 0.2832613 -2.3249957 24 O -2.4046233 -0.2392228 -0.0090130 -0.1854354 -2.7507789 -0.1589969 -0.0635729 -0.2832613 -2.3249957 25 Tb 3.5005665 0.0000000 -0.0000000 -0.0000000 3.9766083 0.4254566 0.0000000 0.3794351 3.5908110 26 Tb 3.5908110 0.0000000 -0.3794351 -0.0000000 3.5005665 0.0000000 -0.4254566 0.0000000 3.9766083 27 Tb 3.9766083 -0.4254566 -0.0000000 -0.3794351 3.5908110 0.0000000 0.0000000 0.0000000 3.5005665 28 Tb 3.5908110 0.0000000 0.3794351 -0.0000000 3.5005665 0.0000000 0.4254566 0.0000000 3.9766083 29 Tb 3.9766083 0.4254566 -0.0000000 0.3794351 3.5908110 0.0000000 0.0000000 0.0000000 3.5005665 30 Tb 3.5005665 0.0000000 -0.0000000 -0.0000000 3.9766083 -0.4254566 0.0000000 -0.3794351 3.5908110 31 Tb 3.5005665 0.0000000 -0.0000000 -0.0000000 3.9766083 -0.4254566 0.0000000 -0.3794351 3.5908110 32 Tb 3.5908110 0.0000000 0.3794351 -0.0000000 3.5005665 0.0000000 0.4254566 0.0000000 3.9766083 33 Tb 3.9766083 0.4254566 -0.0000000 0.3794351 3.5908110 0.0000000 0.0000000 0.0000000 3.5005665 34 Tb 3.5908110 0.0000000 -0.3794351 -0.0000000 3.5005665 0.0000000 -0.4254566 0.0000000 3.9766083 35 Tb 3.9766083 -0.4254566 -0.0000000 -0.3794351 3.5908110 0.0000000 0.0000000 0.0000000 3.5005665 36 Tb 3.5005665 0.0000000 -0.0000000 -0.0000000 3.9766083 0.4254566 0.0000000 0.3794351 3.5908110 37 Tb 3.8928101 0.4845458 0.5252531 0.5252531 3.8928101 -0.4845458 0.4845458 -0.5252531 3.8928101 38 Tb 3.8928101 -0.4845458 0.5252531 -0.5252531 3.8928101 0.4845458 0.4845458 0.5252531 3.8928101 39 Tb 3.8928101 0.4845458 -0.5252531 0.5252531 3.8928101 0.4845458 -0.4845458 0.5252531 3.8928101 40 Tb 3.8928101 -0.4845458 -0.5252531 -0.5252531 3.8928101 -0.4845458 -0.4845458 -0.5252531 3.8928101 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.49, Number of G-points: 321, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 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 2.414 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.773 ( 0.000 0.000 0.000) 0.000 3.773 ( 0.000 0.000 0.000) 0.000 3.773 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 5.214 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.486 ( 0.000 0.000 0.000) 0.000 5.486 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 8.296 ( 0.000 0.000 0.000) 0.000 8.296 ( 0.000 0.000 0.000) 0.000 8.296 ( 0.000 0.000 0.000) 0.000 8.959 ( 0.000 0.000 0.000) 0.000 9.199 ( 0.000 0.000 0.000) 0.000 9.199 ( 0.000 0.000 0.000) 0.000 9.199 ( 0.000 0.000 0.000) 0.000 9.335 ( 0.000 0.000 0.000) 0.000 9.335 ( 0.000 0.000 0.000) 0.000 9.335 ( 0.000 0.000 0.000) 0.000 9.485 ( 0.000 0.000 0.000) 0.000 9.485 ( 0.000 0.000 0.000) 0.000 9.485 ( 0.000 0.000 0.000) 0.000 9.653 ( 0.000 0.000 0.000) 0.000 9.653 ( 0.000 0.000 0.000) 0.000 9.653 ( 0.000 0.000 0.000) 0.000 9.830 ( 0.000 0.000 0.000) 0.000 9.830 ( 0.000 0.000 0.000) 0.000 10.214 ( 0.000 0.000 0.000) 0.000 10.214 ( 0.000 0.000 0.000) 0.000 10.270 ( 0.000 0.000 0.000) 0.000 10.270 ( 0.000 0.000 0.000) 0.000 10.270 ( 0.000 0.000 0.000) 0.000 10.473 ( 0.000 0.000 0.000) 0.000 10.473 ( 0.000 0.000 0.000) 0.000 10.473 ( 0.000 0.000 0.000) 0.000 10.644 ( 0.000 0.000 0.000) 0.000 10.644 ( 0.000 0.000 0.000) 0.000 10.644 ( 0.000 0.000 0.000) 0.000 10.806 ( 0.000 0.000 0.000) 0.000 11.390 ( 0.000 0.000 0.000) 0.000 11.390 ( 0.000 0.000 0.000) 0.000 11.390 ( 0.000 0.000 0.000) 0.000 11.503 ( 0.000 0.000 0.000) 0.000 11.503 ( 0.000 0.000 0.000) 0.000 11.573 ( 0.000 0.000 0.000) 0.000 11.573 ( 0.000 0.000 0.000) 0.000 11.692 ( 0.000 0.000 0.000) 0.000 11.692 ( 0.000 0.000 0.000) 0.000 11.692 ( 0.000 0.000 0.000) 0.000 11.859 ( 0.000 0.000 0.000) 0.000 11.859 ( 0.000 0.000 0.000) 0.000 11.859 ( 0.000 0.000 0.000) 0.000 12.413 ( 0.000 0.000 0.000) 0.000 12.812 ( 0.000 0.000 0.000) 0.000 12.812 ( 0.000 0.000 0.000) 0.000 12.812 ( 0.000 0.000 0.000) 0.000 13.106 ( 0.000 0.000 0.000) 0.000 13.400 ( 0.000 0.000 0.000) 0.000 13.400 ( 0.000 0.000 0.000) 0.000 13.400 ( 0.000 0.000 0.000) 0.000 13.817 ( 0.000 0.000 0.000) 0.000 13.817 ( 0.000 0.000 0.000) 0.000 13.817 ( 0.000 0.000 0.000) 0.000 14.148 ( 0.000 0.000 0.000) 0.000 14.148 ( 0.000 0.000 0.000) 0.000 14.148 ( 0.000 0.000 0.000) 0.000 14.871 ( 0.000 0.000 0.000) 0.000 15.639 ( 0.000 0.000 0.000) 0.000 15.639 ( 0.000 0.000 0.000) 0.000 15.639 ( 0.000 0.000 0.000) 0.000 16.366 ( 0.000 0.000 0.000) 0.000 16.366 ( 0.000 0.000 0.000) 0.000 16.366 ( 0.000 0.000 0.000) 0.000 16.715 ( 0.000 0.000 0.000) 0.000 16.912 ( 0.000 0.000 0.000) 0.000 16.912 ( 0.000 0.000 0.000) 0.000 17.194 ( 0.000 0.000 0.000) 0.000 17.194 ( 0.000 0.000 0.000) 0.000 17.405 ( 0.000 0.000 0.000) 0.000 17.405 ( 0.000 0.000 0.000) 0.000 17.405 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -0.000 21.263 20.654) 29.643 0.613 ( 0.000 21.625 22.236) 31.017 0.994 ( -0.000 36.380 36.347) 51.426 2.400 ( -0.000 -1.993 -2.000) 2.823 2.575 ( 0.000 -5.805 -2.357) 6.265 2.589 ( -0.000 -0.689 -3.180) 3.253 2.628 ( -0.000 1.113 -0.434) 1.195 2.797 ( 0.000 0.257 1.803) 1.821 2.822 ( -0.000 -0.837 -2.330) 2.475 2.916 ( 0.000 -1.163 -1.028) 1.552 2.994 ( 0.000 0.620 1.580) 1.697 3.055 ( 0.000 -2.704 5.522) 6.149 3.055 ( -0.000 4.176 3.695) 5.577 3.069 ( -0.000 9.498 -0.626) 9.519 3.117 ( 0.000 5.737 7.629) 9.545 3.266 ( 0.000 -11.967 -7.242) 13.988 3.308 ( -0.000 -3.915 -12.292) 12.901 3.364 ( 0.000 -6.188 -2.926) 6.845 3.568 ( 0.000 -4.482 -3.230) 5.525 3.711 ( -0.000 -2.814 -2.912) 4.050 3.739 ( -0.000 -1.812 -4.535) 4.884 3.797 ( 0.000 0.770 1.665) 1.835 3.909 ( -0.000 -4.806 -5.668) 7.431 3.975 ( 0.000 -4.821 3.762) 6.115 3.996 ( -0.000 0.656 -1.912) 2.021 4.035 ( -0.000 -2.743 -3.946) 4.805 4.113 ( -0.000 -1.408 -1.488) 2.049 4.157 ( -0.000 4.311 -1.018) 4.430 4.278 ( -0.000 -3.275 -4.898) 5.892 4.406 ( 0.000 -3.137 4.318) 5.337 4.419 ( 0.000 -7.054 7.288) 10.143 4.435 ( -0.000 7.863 -9.194) 12.098 4.600 ( -0.000 10.427 9.743) 14.271 5.068 ( 0.000 -13.520 -12.450) 18.379 5.191 ( -0.000 -3.081 -6.427) 7.128 5.292 ( 0.000 -6.242 -0.904) 6.307 5.307 ( -0.000 0.617 -3.612) 3.664 5.445 ( 0.000 -1.363 4.175) 4.392 5.472 ( 0.000 -3.403 5.870) 6.785 5.480 ( -0.000 2.017 -3.068) 3.672 5.522 ( -0.000 8.786 -3.063) 9.305 5.592 ( 0.000 4.374 4.822) 6.511 5.672 ( 0.000 4.803 9.912) 11.015 5.708 ( -0.000 10.093 8.840) 13.418 5.738 ( -0.000 9.150 8.170) 12.267 6.598 ( 0.000 -6.332 -3.261) 7.122 6.603 ( -0.000 -2.590 -6.282) 6.795 6.623 ( 0.000 -3.383 -2.766) 4.369 8.266 ( 0.000 -1.933 -1.422) 2.399 8.353 ( -0.000 4.656 3.416) 5.775 8.898 ( 0.000 -4.756 -0.956) 4.852 8.976 ( -0.000 1.192 1.133) 1.645 9.106 ( -0.000 -4.613 -5.164) 6.924 9.132 ( -0.000 -2.223 -4.839) 5.325 9.237 ( -0.000 -2.953 -4.059) 5.019 9.278 ( -0.000 -3.982 -6.914) 7.979 9.372 ( -0.000 -3.634 -7.871) 8.670 9.396 ( -0.000 2.168 0.679) 2.272 9.412 ( 0.000 -4.527 -1.650) 4.818 9.514 ( 0.000 -3.964 14.151) 14.696 9.596 ( -0.000 10.039 0.440) 10.049 9.666 ( -0.000 -1.607 -5.734) 5.955 9.678 ( 0.000 0.373 3.637) 3.656 9.708 ( 0.000 -2.930 -0.486) 2.970 9.832 ( -0.000 0.403 -0.974) 1.054 10.012 ( -0.000 2.111 0.230) 2.123 10.173 ( -0.000 -4.120 -5.121) 6.573 10.268 ( 0.000 -3.500 0.617) 3.554 10.274 ( -0.000 5.220 -2.120) 5.634 10.332 ( 0.000 4.320 7.739) 8.863 10.371 ( 0.000 5.180 6.708) 8.475 10.457 ( 0.000 -2.391 1.531) 2.839 10.491 ( -0.000 4.206 -2.608) 4.949 10.576 ( 0.000 5.340 8.673) 10.185 10.722 ( 0.000 2.224 7.914) 8.220 10.731 ( -0.000 9.245 2.341) 9.536 10.844 ( 0.000 2.472 2.519) 3.529 11.285 ( 0.000 -8.559 -6.062) 10.489 11.308 ( -0.000 -2.766 -7.321) 7.826 11.362 ( 0.000 -3.303 -0.927) 3.431 11.443 ( -0.000 -2.825 -3.293) 4.339 11.513 ( 0.000 -0.221 0.549) 0.592 11.579 ( 0.000 0.155 0.306) 0.343 11.598 ( 0.000 0.987 1.030) 1.427 11.687 ( 0.000 -2.678 0.499) 2.724 11.692 ( -0.000 2.514 -0.750) 2.623 11.748 ( -0.000 2.592 2.145) 3.364 11.813 ( -0.000 0.588 -0.615) 0.850 11.844 ( -0.000 1.652 -1.442) 2.193 11.852 ( 0.000 -1.313 2.830) 3.120 12.364 ( -0.000 -3.536 -3.541) 5.004 12.627 ( -0.000 -9.887 -9.907) 13.997 12.790 ( -0.000 -0.780 -1.836) 1.995 12.844 ( 0.000 1.145 2.556) 2.800 13.223 ( -0.000 5.105 4.916) 7.087 13.332 ( 0.000 0.791 1.055) 1.319 13.426 ( -0.000 3.345 0.336) 3.361 13.443 ( 0.000 1.689 4.354) 4.670 13.794 ( 0.000 -3.837 0.634) 3.889 13.798 ( -0.000 0.888 -3.230) 3.350 13.842 ( -0.000 2.055 1.709) 2.672 14.093 ( 0.000 -2.531 -1.861) 3.142 14.132 ( -0.000 0.388 -2.997) 3.022 14.140 ( 0.000 -1.931 0.793) 2.087 14.886 ( -0.000 1.584 1.545) 2.213 15.521 ( -0.000 -3.121 -3.206) 4.474 15.629 ( 0.000 -4.153 3.376) 5.352 15.666 ( -0.000 6.137 -2.940) 6.805 15.745 ( 0.000 6.464 8.014) 10.296 16.365 ( 0.000 -0.641 0.559) 0.851 16.412 ( -0.000 3.631 2.499) 4.408 16.717 ( -0.000 -0.040 -0.062) 0.074 16.901 ( -0.000 -0.195 -1.102) 1.119 16.931 ( 0.000 0.730 1.803) 1.945 17.138 ( 0.000 -3.607 -3.473) 5.007 17.170 ( -0.000 -1.512 -1.765) 2.324 17.378 ( 0.000 -3.563 -0.000) 3.563 17.403 ( -0.000 1.901 -2.553) 3.183 17.449 ( 0.000 2.411 3.070) 3.904 17.733 ( 0.000 0.036 0.298) 0.300 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -0.000 21.370 20.619) 29.696 1.163 ( 0.000 18.359 19.007) 26.426 1.933 ( -0.000 32.352 32.276) 45.699 2.256 ( 0.000 -8.691 -8.435) 12.111 2.468 ( 0.000 -4.174 -1.496) 4.434 2.539 ( -0.000 -0.831 -2.004) 2.170 2.648 ( -0.000 1.662 -0.090) 1.664 2.715 ( -0.000 -12.659 -12.990) 18.138 2.799 ( -0.000 0.635 -1.221) 1.376 2.880 ( 0.000 -0.112 3.696) 3.698 2.942 ( -0.000 -8.380 -10.399) 13.355 2.964 ( -0.000 -0.538 -2.877) 2.927 3.130 ( 0.000 -0.754 3.356) 3.440 3.149 ( -0.000 0.759 -0.526) 0.923 3.171 ( -0.000 4.980 -3.107) 5.870 3.205 ( 0.000 -2.553 7.581) 7.999 3.312 ( 0.000 4.768 8.922) 10.116 3.352 ( -0.000 10.261 2.125) 10.478 3.378 ( 0.000 -10.128 -7.227) 12.442 3.583 ( 0.000 -5.344 -4.839) 7.209 3.648 ( -0.000 -0.890 -3.499) 3.610 3.794 ( -0.000 -1.089 -2.372) 2.610 3.843 ( -0.000 -0.027 -0.370) 0.371 3.930 ( 0.000 -11.058 4.974) 12.125 3.959 ( 0.000 -3.425 -1.730) 3.837 3.967 ( -0.000 -0.679 -3.855) 3.915 4.039 ( -0.000 2.280 -9.104) 9.385 4.189 ( -0.000 2.707 -2.129) 3.444 4.258 ( -0.000 7.763 -6.650) 10.222 4.346 ( 0.000 -15.159 1.563) 15.239 4.406 ( 0.000 -5.570 5.939) 8.143 4.458 ( -0.000 7.697 0.571) 7.718 4.645 ( 0.000 -15.771 -14.566) 21.468 4.860 ( -0.000 9.935 6.687) 11.976 5.076 ( -0.000 0.292 -9.680) 9.684 5.222 ( 0.000 -9.037 5.713) 10.691 5.278 ( -0.000 -0.663 -0.873) 1.096 5.405 ( -0.000 -1.975 -6.549) 6.840 5.535 ( 0.000 2.217 6.968) 7.312 5.575 ( 0.000 4.989 6.988) 8.586 5.631 ( -0.000 11.297 -1.153) 11.355 5.715 ( 0.000 1.697 6.416) 6.637 5.869 ( 0.000 6.475 7.163) 9.656 5.942 ( 0.000 5.820 6.253) 8.543 5.956 ( -0.000 8.241 8.032) 11.508 6.419 ( 0.000 -10.961 -5.261) 12.158 6.441 ( -0.000 -3.499 -10.774) 11.328 6.503 ( 0.000 -6.379 -4.878) 8.030 8.242 ( -0.000 0.871 0.021) 0.871 8.493 ( -0.000 7.381 4.371) 8.578 8.727 ( 0.000 -13.281 -4.394) 13.989 8.982 ( -0.000 -1.689 -4.468) 4.776 9.038 ( 0.000 -4.499 -1.926) 4.894 9.044 ( -0.000 2.457 -3.626) 4.380 9.121 ( 0.000 -2.308 -2.138) 3.146 9.197 ( 0.000 0.611 0.635) 0.881 9.237 ( -0.000 0.561 -8.219) 8.239 9.284 ( 0.000 -5.234 -4.167) 6.690 9.433 ( 0.000 -3.114 5.823) 6.603 9.478 ( 0.000 -6.819 -5.051) 8.486 9.690 ( -0.000 3.786 -6.943) 7.908 9.702 ( 0.000 -0.821 14.993) 15.015 9.768 ( 0.000 2.167 6.302) 6.664 9.787 ( -0.000 5.275 4.399) 6.868 9.846 ( 0.000 2.973 4.386) 5.299 10.004 ( -0.000 -7.098 -7.522) 10.342 10.053 ( -0.000 9.454 -5.912) 11.150 10.246 ( 0.000 -4.090 3.546) 5.413 10.286 ( -0.000 3.430 -5.098) 6.144 10.392 ( 0.000 -2.075 0.297) 2.096 10.488 ( -0.000 1.692 -1.453) 2.230 10.514 ( 0.000 2.921 4.013) 4.964 10.548 ( 0.000 2.925 7.373) 7.932 10.808 ( 0.000 7.152 8.826) 11.360 10.869 ( 0.000 5.251 5.579) 7.662 10.888 ( -0.000 4.096 0.457) 4.121 10.923 ( 0.000 2.607 3.730) 4.551 11.045 ( -0.000 -4.485 -7.255) 8.529 11.191 ( 0.000 -4.974 -0.726) 5.026 11.284 ( 0.000 -4.612 -1.918) 4.995 11.362 ( -0.000 -1.822 -4.169) 4.550 11.479 ( -0.000 -2.206 -3.190) 3.878 11.568 ( 0.000 -3.891 0.510) 3.925 11.601 ( -0.000 1.582 -1.664) 2.296 11.648 ( 0.000 -2.623 1.471) 3.007 11.713 ( -0.000 -2.185 -6.774) 7.117 11.769 ( -0.000 5.376 -0.732) 5.426 11.825 ( 0.000 3.428 3.477) 4.883 11.888 ( 0.000 -1.850 3.909) 4.325 11.918 ( -0.000 4.226 3.616) 5.562 12.235 ( -0.000 -5.627 -5.744) 8.041 12.367 ( -0.000 -8.808 -8.981) 12.579 12.767 ( -0.000 1.188 -1.181) 1.675 12.879 ( 0.000 -1.683 2.340) 2.882 13.318 ( -0.000 3.034 1.665) 3.461 13.362 ( 0.000 0.485 1.629) 1.700 13.490 ( -0.000 5.689 -0.369) 5.701 13.545 ( 0.000 1.788 6.318) 6.566 13.740 ( 0.000 -5.783 1.395) 5.949 13.767 ( -0.000 1.946 -3.885) 4.345 13.908 ( -0.000 3.157 2.241) 3.871 14.022 ( 0.000 -4.150 -1.263) 4.339 14.078 ( -0.000 0.805 -5.849) 5.904 14.111 ( 0.000 -3.572 0.341) 3.589 14.970 ( -0.000 4.829 4.334) 6.489 15.414 ( 0.000 -5.070 -4.214) 6.593 15.635 ( 0.000 -5.897 7.792) 9.772 15.708 ( -0.000 9.590 -7.178) 11.979 15.982 ( 0.000 8.193 10.819) 13.571 16.365 ( 0.000 -0.576 0.377) 0.689 16.508 ( -0.000 4.044 3.309) 5.225 16.703 ( -0.000 -0.868 -1.331) 1.589 16.888 ( -0.000 0.825 -1.155) 1.419 16.969 ( 0.000 -0.152 2.939) 2.943 17.032 ( 0.000 -4.146 -3.773) 5.606 17.115 ( -0.000 -1.603 -3.104) 3.493 17.327 ( 0.000 -4.757 1.496) 4.986 17.380 ( -0.000 2.134 -4.920) 5.363 17.532 ( 0.000 3.213 3.230) 4.556 17.726 ( 0.000 -1.447 -0.310) 1.480 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 0.000 14.568 15.255) 21.093 1.686 ( -0.000 21.073 19.495) 28.708 1.976 ( 0.000 -12.275 -11.374) 16.734 2.210 ( 0.000 -17.709 -16.897) 24.477 2.424 ( 0.000 -1.395 0.768) 1.593 2.449 ( -0.000 -0.466 -2.406) 2.451 2.714 ( -0.000 3.150 3.069) 4.398 2.761 ( -0.000 -1.395 -3.724) 3.976 2.762 ( -0.000 4.346 0.715) 4.405 2.818 ( -0.000 15.650 15.072) 21.727 2.851 ( 0.000 -6.401 1.343) 6.540 2.944 ( -0.000 2.468 -2.003) 3.178 3.130 ( 0.000 -7.610 -3.107) 8.220 3.134 ( 0.000 -2.865 1.924) 3.451 3.167 ( -0.000 0.803 0.432) 0.912 3.194 ( -0.000 6.247 -6.636) 9.114 3.366 ( 0.000 3.113 12.685) 13.061 3.466 ( 0.000 0.360 7.841) 7.849 3.530 ( -0.000 8.609 5.764) 10.361 3.575 ( -0.000 -0.077 -6.743) 6.744 3.619 ( -0.000 5.826 2.794) 6.462 3.704 ( -0.000 -2.085 -8.037) 8.303 3.796 ( 0.000 -10.148 -9.664) 14.013 3.817 ( 0.000 -12.874 2.287) 13.075 3.883 ( 0.000 -7.719 3.625) 8.527 3.885 ( -0.000 2.492 -10.484) 10.777 3.966 ( -0.000 3.520 -7.074) 7.902 3.974 ( 0.000 -7.559 -4.520) 8.807 4.231 ( 0.000 -10.461 10.495) 14.818 4.241 ( -0.000 12.743 -14.413) 19.239 4.405 ( 0.000 -7.281 7.251) 10.276 4.431 ( -0.000 -0.083 -5.173) 5.174 4.676 ( 0.000 9.263 10.604) 14.080 4.918 ( -0.000 -4.129 -10.695) 11.464 5.041 ( -0.000 7.890 3.041) 8.456 5.166 ( 0.000 -9.826 2.947) 10.259 5.266 ( -0.000 0.044 -0.087) 0.098 5.293 ( -0.000 -0.550 -4.882) 4.912 5.670 ( 0.000 2.858 6.368) 6.980 5.722 ( 0.000 2.076 2.404) 3.176 5.781 ( -0.000 10.909 -0.757) 10.935 5.802 ( 0.000 -0.053 5.878) 5.878 6.034 ( -0.000 6.009 5.492) 8.141 6.046 ( 0.000 1.952 2.048) 2.830 6.101 ( 0.000 -0.612 1.957) 2.051 6.199 ( 0.000 -10.365 -3.902) 11.075 6.271 ( -0.000 2.383 -8.233) 8.571 6.343 ( 0.000 -7.399 -3.732) 8.287 8.310 ( -0.000 6.386 2.980) 7.047 8.488 ( 0.000 -11.188 -5.270) 12.367 8.653 ( -0.000 7.136 4.713) 8.551 8.819 ( -0.000 -6.245 -6.980) 9.366 8.994 ( 0.000 -2.303 2.354) 3.294 9.024 ( -0.000 -0.879 -1.639) 1.860 9.130 ( 0.000 -2.971 -1.130) 3.179 9.138 ( -0.000 3.844 -5.785) 6.946 9.189 ( 0.000 1.680 3.308) 3.710 9.288 ( -0.000 -0.719 -4.683) 4.738 9.428 ( 0.000 3.136 9.453) 9.960 9.482 ( 0.000 -2.923 7.794) 8.324 9.594 ( -0.000 2.830 -10.388) 10.767 9.700 ( 0.000 -9.539 -9.273) 13.303 9.853 ( 0.000 -5.512 12.015) 13.219 9.870 ( -0.000 5.117 -1.952) 5.476 9.960 ( 0.000 1.553 6.970) 7.141 10.024 ( -0.000 7.781 -0.261) 7.785 10.099 ( 0.000 3.641 4.516) 5.801 10.245 ( -0.000 3.001 -8.571) 9.081 10.266 ( 0.000 0.906 4.257) 4.352 10.347 ( -0.000 -0.642 -3.244) 3.307 10.461 ( -0.000 0.485 -2.954) 2.994 10.537 ( 0.000 -6.949 -3.824) 7.932 10.645 ( 0.000 -1.629 4.598) 4.878 10.664 ( -0.000 -3.237 -3.795) 4.988 10.994 ( -0.000 6.475 -0.635) 6.506 11.026 ( 0.000 0.834 3.090) 3.201 11.026 ( 0.000 3.941 6.636) 7.718 11.111 ( -0.000 5.632 3.177) 6.466 11.158 ( 0.000 -5.135 2.165) 5.572 11.207 ( 0.000 -3.510 -1.328) 3.753 11.297 ( -0.000 2.888 -0.500) 2.931 11.453 ( -0.000 4.410 -0.672) 4.461 11.455 ( 0.000 -8.328 -5.210) 9.824 11.557 ( 0.000 -5.675 -4.760) 7.407 11.623 ( -0.000 3.495 -1.245) 3.710 11.646 ( 0.000 -2.228 1.726) 2.818 11.840 ( -0.000 5.729 -1.364) 5.889 11.881 ( 0.000 -4.710 3.257) 5.726 11.941 ( -0.000 4.926 3.783) 6.211 12.030 ( 0.000 4.009 4.312) 5.888 12.079 ( -0.000 -5.093 -5.841) 7.750 12.165 ( 0.000 -6.188 -5.809) 8.487 12.797 ( -0.000 3.987 0.104) 3.989 12.856 ( 0.000 -4.333 0.595) 4.374 13.364 ( -0.000 2.270 0.024) 2.270 13.379 ( 0.000 -0.920 1.103) 1.436 13.561 ( -0.000 6.423 -1.344) 6.562 13.613 ( 0.000 -3.763 3.056) 4.847 13.708 ( 0.000 -2.445 4.196) 4.857 13.743 ( -0.000 1.918 -3.890) 4.337 13.970 ( -0.000 2.585 -0.210) 2.593 13.971 ( 0.000 -3.619 2.220) 4.245 14.017 ( -0.000 2.676 -4.459) 5.201 14.057 ( 0.000 -4.071 -0.423) 4.093 15.117 ( -0.000 6.656 5.325) 8.524 15.276 ( 0.000 -6.393 -4.768) 7.975 15.676 ( 0.000 -7.248 10.960) 13.140 15.716 ( -0.000 9.230 -10.728) 14.152 16.215 ( 0.000 5.762 8.401) 10.187 16.340 ( -0.000 -1.885 -2.717) 3.307 16.596 ( 0.000 2.418 3.141) 3.963 16.660 ( -0.000 -1.321 -2.677) 2.985 16.896 ( -0.000 1.915 -0.251) 1.932 16.941 ( 0.000 -3.138 -2.084) 3.767 17.005 ( 0.000 -1.000 3.816) 3.945 17.052 ( -0.000 -0.261 -4.007) 4.016 17.306 ( 0.000 -3.762 4.192) 5.633 17.335 ( -0.000 2.406 -5.776) 6.256 17.616 ( -0.000 3.456 2.364) 4.187 17.685 ( 0.000 -2.933 -1.294) 3.206 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 13.053 12.348 21.705) 28.178 1.009 ( 12.247 12.922 22.370) 28.590 1.701 ( 18.117 18.095 41.880) 49.088 2.336 ( -4.408 -4.390 -3.274) 7.030 2.454 ( -6.034 -4.636 -6.106) 9.756 2.523 ( -5.336 -6.216 -0.923) 8.244 2.676 ( 4.831 3.607 -0.410) 6.043 2.784 ( 1.339 0.970 -4.138) 4.456 2.820 ( -6.117 -6.873 -8.257) 12.362 2.842 ( -3.259 -1.174 0.473) 3.496 2.976 ( 1.678 0.027 -5.219) 5.482 3.030 ( -4.016 -3.694 -5.635) 7.844 3.090 ( 4.818 7.275 -1.812) 8.912 3.147 ( 2.131 2.835 -2.586) 4.389 3.164 ( 2.208 -1.716 0.933) 2.948 3.231 ( -5.509 -1.090 -0.664) 5.655 3.240 ( 0.149 -0.278 7.453) 7.460 3.295 ( 2.434 -0.258 13.200) 13.425 3.496 ( 0.821 2.694 -9.933) 10.324 3.657 ( 0.286 -1.811 -4.876) 5.209 3.663 ( -1.182 -2.331 -4.590) 5.282 3.784 ( -1.172 -1.415 -6.306) 6.568 3.853 ( -1.028 3.293 -7.534) 8.286 3.902 ( 0.001 2.698 -2.914) 3.972 3.967 ( -3.040 -2.972 -1.518) 4.514 3.999 ( -0.115 -1.839 -1.049) 2.121 4.066 ( 0.075 -4.621 -4.628) 6.541 4.160 ( 0.521 1.749 2.105) 2.786 4.223 ( 5.570 1.332 -5.595) 8.006 4.376 ( 0.282 2.631 -1.227) 2.917 4.404 ( -7.319 -4.383 6.899) 10.972 4.628 ( -7.924 4.977 8.137) 12.400 4.653 ( 2.931 -10.991 8.170) 14.005 4.909 ( -10.484 1.005 -14.441) 17.874 4.955 ( 2.675 -12.336 -11.196) 16.873 5.166 ( -10.201 -6.134 1.580) 12.007 5.343 ( 4.191 5.664 -3.548) 7.888 5.432 ( 5.492 5.161 -3.679) 8.387 5.504 ( 1.931 0.932 0.669) 2.246 5.559 ( 2.544 3.888 4.879) 6.737 5.629 ( 1.606 -1.209 6.610) 6.909 5.705 ( 2.959 0.911 9.099) 9.612 5.767 ( 1.567 5.211 7.431) 9.210 5.889 ( 5.770 4.738 7.943) 10.901 5.913 ( 4.534 5.037 10.149) 12.203 6.459 ( -2.661 -1.941 -11.852) 12.302 6.517 ( -2.709 -5.525 -6.233) 8.758 6.533 ( -5.190 -3.116 -4.612) 7.611 8.294 ( 4.259 4.295 -3.352) 6.915 8.370 ( 6.661 5.427 -1.189) 8.673 8.844 ( -7.721 -1.454 -1.083) 7.931 8.990 ( 1.311 -3.557 -6.498) 7.523 9.005 ( -1.719 -0.303 -3.757) 4.143 9.078 ( 0.398 -2.175 1.431) 2.634 9.179 ( -2.892 -0.172 -4.382) 5.253 9.218 ( 4.123 -2.029 -8.814) 9.941 9.285 ( 3.184 -1.175 -6.435) 7.275 9.314 ( -3.532 -2.502 -7.107) 8.321 9.383 ( -3.535 3.937 2.334) 5.783 9.513 ( 0.180 -0.958 -0.443) 1.071 9.594 ( -3.255 2.324 0.114) 4.001 9.690 ( 3.387 4.043 -4.232) 6.762 9.761 ( -1.164 -1.318 6.362) 6.601 9.786 ( 4.095 1.346 4.581) 6.290 9.809 ( -1.120 1.625 7.319) 7.580 10.028 ( 2.664 -1.480 0.144) 3.051 10.139 ( 4.826 -5.715 -6.565) 9.952 10.164 ( -1.777 7.419 -6.883) 10.275 10.339 ( 2.252 -0.415 2.531) 3.413 10.372 ( -2.557 -3.056 1.681) 4.325 10.429 ( -4.088 0.379 7.383) 8.448 10.514 ( 5.957 2.957 1.076) 6.736 10.587 ( 1.719 5.173 4.915) 7.340 10.671 ( -0.241 -0.732 10.025) 10.055 10.838 ( 5.327 6.064 6.976) 10.668 10.873 ( 3.188 1.194 8.633) 9.279 10.902 ( -1.513 -1.230 7.054) 7.319 11.105 ( -3.710 -4.692 -12.080) 13.480 11.250 ( -3.947 -3.216 -3.066) 5.944 11.277 ( -4.109 -2.243 -2.569) 5.340 11.392 ( -1.237 -1.904 -4.568) 5.101 11.465 ( -4.575 -4.796 -1.388) 6.771 11.571 ( 1.362 1.950 -2.455) 3.418 11.636 ( 0.103 -0.849 1.935) 2.115 11.662 ( -2.393 1.782 1.049) 3.162 11.722 ( 1.920 -0.945 0.212) 2.151 11.770 ( 1.536 -1.710 0.250) 2.312 11.820 ( 5.250 0.670 -1.120) 5.410 11.853 ( -2.052 4.402 0.913) 4.942 11.892 ( 1.173 1.284 3.440) 3.855 12.274 ( -3.567 -3.603 -5.872) 7.758 12.411 ( -9.763 -9.841 -8.053) 16.032 12.808 ( 4.745 1.314 -3.468) 6.023 12.850 ( 0.466 4.679 -0.935) 4.794 13.291 ( -1.536 -2.044 5.372) 5.949 13.347 ( -1.427 -1.103 2.337) 2.952 13.476 ( 4.906 2.110 1.524) 5.554 13.520 ( 0.623 2.854 6.066) 6.733 13.744 ( 0.514 1.920 -4.880) 5.270 13.806 ( -1.128 -1.817 1.122) 2.415 13.876 ( 1.371 0.802 3.088) 3.473 14.043 ( -1.763 -0.358 -4.179) 4.550 14.087 ( 0.934 -1.642 -3.726) 4.177 14.130 ( -2.711 -1.497 0.269) 3.109 14.939 ( 2.284 2.104 4.554) 5.513 15.472 ( -0.863 -0.777 -4.533) 4.679 15.585 ( -0.465 3.441 -5.228) 6.277 15.716 ( -0.668 -5.913 8.619) 10.474 15.916 ( 5.412 6.730 10.129) 13.311 16.401 ( -1.441 0.302 2.657) 3.038 16.444 ( 0.641 -0.992 4.659) 4.806 16.711 ( 0.093 -0.047 -1.229) 1.233 16.902 ( 2.473 0.842 -2.335) 3.504 16.947 ( -0.014 2.044 1.358) 2.454 17.060 ( -0.733 -0.571 -6.658) 6.722 17.132 ( -2.800 -3.395 -0.661) 4.450 17.328 ( -1.405 0.521 -3.556) 3.859 17.418 ( 2.030 -0.809 -0.257) 2.200 17.496 ( -0.694 -0.147 4.852) 4.903 17.728 ( -0.864 -0.347 -0.578) 1.096 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 5.673 15.088 19.415) 25.234 1.474 ( 6.433 13.188 20.310) 25.056 2.156 ( 0.410 -12.537 -6.324) 14.048 2.333 ( -8.714 1.770 0.862) 8.934 2.366 ( -1.960 -7.442 2.148) 7.990 2.481 ( -7.153 -3.656 -1.904) 8.256 2.572 ( -7.047 -4.142 -3.171) 8.768 2.630 ( 2.720 7.180 9.815) 12.461 2.664 ( -7.955 -3.130 -6.775) 10.908 2.826 ( 3.343 4.370 -0.480) 5.523 2.945 ( 4.534 3.153 -2.024) 5.882 2.974 ( 4.688 -0.171 -0.518) 4.719 3.115 ( 2.203 2.292 -3.780) 4.939 3.174 ( 3.828 4.590 0.019) 5.977 3.205 ( 5.815 -1.296 2.354) 6.406 3.303 ( 4.621 3.855 -4.111) 7.288 3.362 ( 1.537 0.506 8.051) 8.212 3.393 ( 3.108 4.175 0.154) 5.207 3.477 ( 1.070 -0.468 9.203) 9.277 3.574 ( 0.159 0.200 -5.820) 5.826 3.598 ( 1.987 0.329 3.362) 3.920 3.699 ( -2.812 -1.687 -3.414) 4.733 3.781 ( 0.100 4.945 -10.718) 11.804 3.869 ( -6.113 -4.738 -1.751) 7.930 3.896 ( 2.318 5.469 -10.407) 11.983 3.957 ( 1.692 5.574 -4.881) 7.600 3.997 ( -2.931 -10.849 6.153) 12.812 4.115 ( 4.126 6.166 -15.798) 17.454 4.172 ( 8.261 -9.894 -4.654) 13.704 4.378 ( 1.487 -13.554 4.177) 14.261 4.435 ( -5.340 -6.735 0.931) 8.646 4.537 ( -4.592 4.943 11.331) 13.188 4.650 ( 4.682 -15.272 3.058) 16.263 4.749 ( -16.704 7.824 -7.368) 19.863 4.887 ( -10.631 0.884 0.450) 10.678 5.099 ( -13.267 -7.941 2.122) 15.607 5.377 ( 6.972 2.684 -2.102) 7.761 5.406 ( 10.732 1.830 -3.841) 11.544 5.610 ( 1.528 10.684 1.141) 10.853 5.675 ( 3.096 4.501 4.221) 6.904 5.695 ( 0.603 -0.941 6.161) 6.262 5.830 ( 3.096 -0.325 8.016) 8.600 5.949 ( -0.120 7.242 5.764) 9.256 6.006 ( 0.380 1.587 2.377) 2.884 6.106 ( 3.540 3.742 7.852) 9.390 6.253 ( -1.744 -1.028 -13.912) 14.059 6.325 ( -1.768 -8.446 -7.286) 11.294 6.411 ( -2.926 -4.988 -4.387) 7.258 8.298 ( 8.451 4.250 -1.445) 9.569 8.490 ( 3.019 12.461 -2.728) 13.108 8.709 ( 0.719 -12.250 -2.137) 12.456 8.891 ( 1.028 -1.036 -7.126) 7.274 8.968 ( -4.117 5.655 -5.962) 9.190 9.026 ( 1.325 -2.011 -0.473) 2.454 9.091 ( 0.249 -1.048 -9.980) 10.038 9.159 ( 2.764 0.967 -6.608) 7.227 9.181 ( 2.398 2.799 1.763) 4.085 9.295 ( 6.901 5.605 -0.752) 8.922 9.429 ( -0.591 1.609 -2.653) 3.158 9.513 ( 3.261 0.149 4.054) 5.205 9.616 ( 2.862 -3.054 -2.945) 5.118 9.725 ( -6.572 9.575 -2.003) 11.785 9.750 ( -5.968 -0.524 -1.888) 6.282 9.868 ( 1.922 -1.514 0.291) 2.464 9.958 ( 1.541 -0.979 4.873) 5.203 10.013 ( 5.827 4.238 -6.750) 9.873 10.046 ( 1.375 3.259 8.789) 9.474 10.168 ( 2.636 3.108 -0.562) 4.114 10.345 ( 1.636 -6.070 4.812) 7.917 10.352 ( -4.336 -2.157 0.520) 4.871 10.464 ( -3.869 -2.348 0.600) 4.565 10.608 ( 2.568 0.431 5.826) 6.382 10.629 ( 2.665 -0.687 -1.383) 3.080 10.773 ( -5.844 -8.589 -2.568) 10.701 10.858 ( -5.589 1.984 1.321) 6.076 10.975 ( -3.282 -0.158 6.823) 7.573 10.990 ( 1.474 3.401 5.000) 6.224 11.054 ( -0.425 0.808 5.040) 5.122 11.196 ( -4.012 -2.186 -4.871) 6.679 11.248 ( 2.963 2.655 4.539) 6.035 11.317 ( 1.668 -3.002 -0.487) 3.468 11.365 ( -6.792 -3.826 -1.731) 7.986 11.579 ( 1.277 2.546 -1.162) 3.076 11.615 ( 0.523 -3.494 -0.850) 3.634 11.654 ( 6.305 -5.524 -3.864) 9.230 11.703 ( 2.862 -2.452 0.529) 3.806 11.741 ( -2.644 4.848 -0.694) 5.565 11.869 ( -1.390 2.927 2.811) 4.290 11.910 ( -1.526 0.889 0.161) 1.773 11.966 ( -0.874 2.029 4.859) 5.337 12.125 ( -4.553 -5.924 -5.767) 9.438 12.207 ( -7.124 -7.679 -3.959) 11.198 12.783 ( 5.633 3.813 -3.984) 7.883 12.886 ( 1.053 2.053 -1.679) 2.853 13.319 ( -4.922 -2.656 4.162) 6.972 13.355 ( -4.865 -2.301 2.209) 5.817 13.533 ( 5.135 3.690 0.812) 6.376 13.638 ( 0.557 1.045 6.089) 6.203 13.718 ( 0.918 2.789 -3.672) 4.702 13.779 ( 1.368 -4.266 1.660) 4.778 13.937 ( 0.713 2.433 1.640) 3.020 13.981 ( -0.472 1.782 -5.908) 6.189 14.019 ( 0.858 -2.223 -1.177) 2.658 14.097 ( -1.920 -3.168 -0.398) 3.726 15.062 ( 2.921 4.490 6.519) 8.438 15.374 ( 2.362 -4.409 -4.571) 6.776 15.572 ( -3.343 7.120 -7.929) 11.169 15.758 ( -2.090 -7.313 10.992) 13.367 16.155 ( 3.351 6.716 10.274) 12.723 16.400 ( 2.870 -3.317 0.863) 4.470 16.531 ( -3.074 3.538 3.561) 5.886 16.677 ( 0.114 -1.200 -2.339) 2.632 16.883 ( 2.315 1.873 -2.618) 3.965 16.963 ( -0.025 -0.348 -5.929) 5.939 16.999 ( -0.800 1.400 2.255) 2.772 17.068 ( -1.313 -3.339 -1.743) 3.988 17.296 ( -0.132 2.451 -4.450) 5.082 17.388 ( 2.999 -3.868 1.632) 5.160 17.564 ( -2.632 1.258 3.696) 4.708 17.704 ( -2.463 -2.526 -0.108) 3.530 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 2.645 -7.712 -6.518) 10.439 1.845 ( 3.589 8.638 12.488) 15.603 1.973 ( -0.844 -11.702 -5.150) 12.812 1.993 ( 0.538 0.091 8.836) 8.853 2.346 ( -8.971 1.627 -2.035) 9.342 2.393 ( -7.194 -1.014 1.963) 7.526 2.536 ( -14.484 3.844 1.743) 15.086 2.548 ( -17.138 -1.855 -2.720) 17.452 2.853 ( 7.301 3.013 -4.830) 9.258 2.905 ( 5.005 1.260 0.823) 5.227 3.010 ( 6.509 3.299 -1.791) 7.515 3.064 ( 4.140 -0.448 -2.933) 5.094 3.117 ( 8.473 -2.450 -2.318) 9.119 3.140 ( 5.328 3.849 3.060) 7.250 3.209 ( 9.469 0.526 -3.715) 10.185 3.289 ( 5.271 -1.481 8.040) 9.727 3.462 ( -0.468 0.108 -6.002) 6.021 3.511 ( -0.434 -1.285 -5.139) 5.315 3.566 ( 0.204 -5.028 0.512) 5.058 3.582 ( 0.538 4.441 9.289) 10.310 3.602 ( 1.826 -2.648 -1.457) 3.531 3.631 ( 1.629 2.012 0.958) 2.761 3.716 ( 0.415 4.699 -5.529) 7.268 3.777 ( -0.580 4.168 4.560) 6.205 3.809 ( 1.359 -7.071 -4.273) 8.373 3.888 ( 2.161 6.244 -5.419) 8.545 3.957 ( 0.750 -2.677 3.292) 4.309 4.001 ( 3.640 1.933 1.932) 4.552 4.062 ( 2.655 12.860 -13.484) 18.822 4.338 ( 1.351 -3.607 4.329) 5.794 4.449 ( -2.169 -10.759 8.871) 14.112 4.534 ( -0.424 -11.397 9.202) 14.655 4.687 ( -14.801 3.945 -8.991) 17.761 4.801 ( -5.561 4.416 11.879) 13.840 4.850 ( -13.608 -0.652 -6.817) 15.234 5.041 ( -14.694 -7.930 6.218) 17.818 5.348 ( 12.836 3.907 -5.591) 14.536 5.425 ( 10.476 0.651 1.562) 10.612 5.669 ( -2.829 0.148 -6.021) 6.654 5.762 ( 2.591 0.628 3.663) 4.530 5.794 ( 1.457 2.828 0.260) 3.192 5.895 ( 1.677 -3.729 4.447) 6.041 6.024 ( -1.061 4.159 -4.810) 6.447 6.049 ( -1.179 0.275 -4.285) 4.453 6.110 ( -0.085 0.823 0.247) 0.863 6.146 ( 0.898 -2.262 -0.223) 2.444 6.247 ( 0.911 4.367 1.137) 4.604 6.316 ( -0.776 -3.522 1.217) 3.806 8.384 ( 6.968 9.663 -1.129) 11.966 8.452 ( 7.775 -5.138 -6.284) 11.240 8.713 ( -0.022 9.077 3.574) 9.755 8.749 ( 2.068 -5.139 -4.445) 7.102 8.961 ( -1.079 2.321 -7.075) 7.524 9.012 ( -3.701 8.748 -6.435) 11.473 9.028 ( 2.409 0.844 0.862) 2.694 9.139 ( -0.964 0.691 2.411) 2.686 9.246 ( 4.869 2.776 -4.535) 7.209 9.303 ( 7.514 1.951 2.095) 8.041 9.455 ( 2.715 3.702 -8.591) 9.741 9.515 ( 5.233 -2.044 -10.476) 11.887 9.581 ( 3.642 6.372 5.510) 9.178 9.675 ( 1.847 -2.838 5.863) 6.770 9.794 ( -0.762 1.361 -6.575) 6.757 9.838 ( -5.964 11.607 -7.679) 15.141 9.944 ( -2.174 -3.073 -3.439) 5.098 10.017 ( -1.826 -2.835 3.138) 4.606 10.195 ( 7.487 -1.019 0.284) 7.561 10.294 ( -1.996 -3.816 4.509) 6.234 10.324 ( -1.337 3.358 3.910) 5.325 10.346 ( 2.446 -2.602 9.285) 9.948 10.415 ( -5.280 -2.400 1.198) 5.922 10.535 ( -0.790 -7.582 3.286) 8.301 10.610 ( -1.077 -0.023 -3.007) 3.194 10.693 ( -0.547 -4.971 4.496) 6.725 10.937 ( -8.509 5.132 -3.216) 10.444 11.010 ( -2.725 -1.432 -2.552) 3.999 11.056 ( -2.966 0.087 2.808) 4.085 11.083 ( -6.241 -6.590 3.407) 9.694 11.154 ( 1.178 5.108 0.957) 5.329 11.221 ( 0.532 -4.947 -0.722) 5.027 11.376 ( 1.898 -2.790 -0.714) 3.449 11.404 ( 2.984 0.644 7.042) 7.675 11.497 ( 3.072 -0.290 -2.410) 3.915 11.551 ( 2.774 -3.437 2.413) 5.033 11.633 ( 1.736 2.713 0.661) 3.288 11.681 ( 0.973 -2.958 1.190) 3.334 11.792 ( -1.360 5.999 -3.211) 6.939 11.883 ( -3.178 -2.857 -1.328) 4.475 11.955 ( -5.059 2.225 0.354) 5.538 12.005 ( -2.473 -2.812 1.378) 3.991 12.050 ( -3.755 0.327 1.323) 3.995 12.099 ( -3.124 -3.453 2.320) 5.203 12.803 ( 3.830 6.373 -4.080) 8.481 12.863 ( 3.305 -0.733 -2.153) 4.012 13.337 ( -5.633 -2.030 2.828) 6.622 13.349 ( -7.009 -3.415 2.943) 8.334 13.589 ( 4.503 3.810 -0.462) 5.916 13.660 ( 1.050 -3.109 0.134) 3.285 13.709 ( 2.693 -0.680 -1.996) 3.420 13.771 ( 0.549 -1.417 3.545) 3.857 13.926 ( 1.096 3.743 -4.680) 6.092 13.998 ( -0.245 0.943 -0.056) 0.976 14.008 ( 0.471 0.625 1.390) 1.595 14.049 ( -0.914 -2.605 0.955) 2.921 15.218 ( 3.443 5.395 5.820) 8.651 15.233 ( 2.913 -6.783 -4.651) 8.725 15.556 ( -3.070 7.419 -8.850) 11.949 15.805 ( -4.561 -8.732 11.195) 14.912 16.321 ( 4.128 -5.786 -4.146) 8.228 16.336 ( 2.998 2.750 6.139) 7.365 16.593 ( -3.136 1.654 -2.543) 4.363 16.642 ( -0.264 -0.937 2.232) 2.435 16.893 ( 0.852 3.928 -1.238) 4.205 16.906 ( 0.472 1.479 -3.405) 3.742 17.006 ( 0.318 -1.558 -2.093) 2.629 17.044 ( -1.331 0.091 2.865) 3.160 17.270 ( 2.016 3.938 -5.410) 6.988 17.384 ( 1.638 -3.595 5.276) 6.591 17.613 ( -4.609 0.948 -0.254) 4.712 17.667 ( -1.494 -3.496 2.350) 4.469 ======================= Grid point 12 (8/24) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 5.759 -18.630 -14.205) 24.125 1.480 ( 6.197 -21.439 -14.188) 26.445 2.151 ( 0.597 6.518 12.514) 14.122 2.314 ( -8.133 3.086 2.233) 8.981 2.382 ( -1.084 -5.944 3.028) 6.758 2.477 ( -7.109 4.037 4.950) 9.557 2.571 ( -4.722 -4.663 -1.811) 6.879 2.633 ( -1.071 -4.600 -3.318) 5.772 2.677 ( -9.500 7.793 5.757) 13.569 2.812 ( 4.225 0.972 -5.006) 6.622 2.957 ( 3.434 2.066 -1.566) 4.302 3.001 ( 3.537 -2.310 -0.991) 4.340 3.102 ( 5.272 2.879 -1.744) 6.255 3.170 ( 1.570 3.186 -5.042) 6.167 3.236 ( 5.744 -3.834 -4.559) 8.275 3.246 ( 4.992 -2.361 -1.113) 5.634 3.338 ( 7.378 4.539 2.394) 8.987 3.394 ( 1.124 -5.065 -3.639) 6.337 3.489 ( 0.856 -2.588 0.220) 2.734 3.574 ( 0.774 -5.457 -2.931) 6.242 3.636 ( 0.180 -0.188 0.292) 0.391 3.712 ( -4.737 3.120 0.478) 5.692 3.746 ( -1.843 9.538 -1.820) 9.883 3.839 ( 0.421 5.999 1.654) 6.237 3.900 ( 1.229 4.682 0.427) 4.859 3.969 ( 0.480 7.678 -5.430) 9.417 4.017 ( -2.002 -2.653 6.521) 7.320 4.106 ( 3.032 12.719 -5.976) 14.377 4.243 ( 6.477 7.406 18.058) 20.564 4.351 ( -2.514 -6.591 0.628) 7.082 4.383 ( 0.110 -0.870 4.832) 4.911 4.529 ( -2.671 -6.211 3.496) 7.611 4.633 ( 2.872 -6.081 12.457) 14.156 4.772 ( -19.516 5.200 -9.031) 22.124 4.964 ( -13.124 0.924 -0.680) 13.174 5.041 ( -8.842 -3.342 10.330) 14.002 5.339 ( 11.553 4.770 -4.551) 13.302 5.466 ( 9.324 0.792 2.229) 9.619 5.542 ( -0.682 0.450 -9.844) 9.878 5.700 ( 1.376 -6.396 -5.439) 8.508 5.739 ( 0.555 -5.646 -1.689) 5.919 5.827 ( 4.054 -8.524 0.831) 9.475 5.921 ( -1.050 -4.204 -6.301) 7.648 6.021 ( 0.814 -2.759 -2.927) 4.104 6.096 ( 4.358 -6.885 -3.499) 8.868 6.237 ( -1.145 13.576 3.002) 13.951 6.361 ( -3.975 6.813 6.021) 9.923 6.394 ( -1.616 4.477 5.415) 7.209 8.321 ( 7.678 -1.321 -4.101) 8.804 8.464 ( 2.981 7.627 -10.700) 13.474 8.705 ( 3.516 -2.011 8.859) 9.741 8.886 ( -3.124 8.989 0.897) 9.559 8.949 ( 1.124 6.368 -2.572) 6.959 9.041 ( -0.152 3.446 1.891) 3.933 9.115 ( -1.845 8.138 -0.232) 8.348 9.173 ( 2.590 0.992 -1.459) 3.134 9.199 ( -1.296 0.731 -0.875) 1.726 9.315 ( 6.890 0.224 -7.922) 10.501 9.396 ( 2.366 3.218 -4.142) 5.754 9.432 ( 7.542 3.129 4.005) 9.094 9.652 ( -4.286 -3.008 -2.051) 5.624 9.717 ( -2.290 1.373 -4.846) 5.532 9.788 ( -4.077 -1.622 -1.846) 4.761 9.815 ( 2.623 0.330 4.919) 5.585 9.950 ( 7.519 3.521 0.353) 8.310 9.959 ( 3.404 2.641 -7.509) 8.657 10.120 ( -4.058 -2.568 0.012) 4.802 10.205 ( -0.583 -7.616 -2.745) 8.117 10.328 ( 0.813 -0.998 2.376) 2.702 10.391 ( -3.674 -5.466 6.291) 9.108 10.494 ( -4.285 -0.164 -2.908) 5.182 10.561 ( 3.298 -0.520 1.090) 3.512 10.628 ( 1.944 -6.283 3.822) 7.607 10.764 ( -1.026 8.721 10.158) 13.427 10.849 ( -8.071 -3.100 -5.523) 10.259 10.987 ( -1.679 -7.363 0.454) 7.566 10.996 ( -1.480 -3.782 -1.204) 4.236 11.058 ( -1.211 -5.537 -1.295) 5.814 11.156 ( 2.451 2.160 -0.323) 3.283 11.233 ( 3.055 1.644 -1.351) 3.723 11.338 ( -2.041 1.291 4.665) 5.253 11.391 ( -7.186 -3.743 1.945) 8.333 11.538 ( 3.257 4.008 0.641) 5.204 11.624 ( 1.773 3.066 0.099) 3.544 11.657 ( 2.026 -3.145 2.582) 4.546 11.720 ( 2.600 2.157 5.124) 6.137 11.804 ( -2.642 -1.327 -1.030) 3.131 11.820 ( -1.174 2.676 -4.538) 5.397 11.894 ( -0.237 -3.537 -2.202) 4.173 11.977 ( -0.626 -4.778 -2.236) 5.312 12.124 ( -4.955 5.823 6.152) 9.814 12.205 ( -6.960 4.314 7.649) 11.205 12.813 ( 3.396 2.917 -3.474) 5.667 12.847 ( 4.178 3.022 -2.575) 5.763 13.326 ( -5.690 -4.338 2.595) 7.611 13.353 ( -4.239 -2.134 2.317) 5.281 13.570 ( 1.529 -1.682 -4.645) 5.172 13.609 ( 3.005 -5.862 0.257) 6.592 13.690 ( 3.257 4.306 -1.686) 5.656 13.795 ( 0.178 -1.497 2.730) 3.119 13.947 ( -0.106 -2.639 -2.363) 3.544 13.960 ( 1.056 5.406 -0.519) 5.532 14.050 ( -1.115 3.202 -0.272) 3.401 14.082 ( -1.147 -0.401 4.585) 4.743 15.068 ( 2.391 -7.155 -4.561) 8.815 15.365 ( 3.180 5.421 4.467) 7.711 15.545 ( -1.226 6.432 -5.970) 8.861 15.801 ( -6.141 -10.379 6.818) 13.853 16.138 ( 5.237 -9.082 -7.168) 12.700 16.398 ( 2.956 -1.309 2.811) 4.284 16.532 ( -2.985 -3.096 -3.189) 5.354 16.683 ( -0.574 1.632 1.252) 2.136 16.899 ( 1.211 2.282 -1.962) 3.244 16.960 ( 0.077 5.896 0.650) 5.932 16.970 ( 1.422 -0.565 -1.183) 1.935 17.085 ( -2.608 0.322 2.958) 3.957 17.275 ( 1.824 4.400 -1.942) 5.144 17.415 ( 1.044 -1.506 3.495) 3.947 17.564 ( -3.231 -4.086 -1.425) 5.400 17.695 ( -1.521 0.686 2.422) 2.941 ======================= Grid point 17 (9/24) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 6.431 7.958 15.497) 18.570 1.832 ( 8.236 5.656 17.548) 20.193 2.084 ( -5.119 -6.491 -4.054) 9.207 2.138 ( -9.188 -1.182 -3.206) 9.803 2.237 ( -5.074 -12.749 -5.583) 14.815 2.291 ( -10.564 -9.359 -8.562) 16.508 2.387 ( -5.734 -4.517 3.030) 7.903 2.444 ( -7.554 -8.044 -3.742) 11.652 2.868 ( 6.205 6.951 -1.418) 9.425 2.955 ( 4.004 2.760 -2.674) 5.550 3.002 ( 2.264 1.833 -3.983) 4.934 3.056 ( 6.774 8.164 3.275) 11.103 3.145 ( 2.721 2.959 3.097) 5.075 3.239 ( 7.235 4.480 3.139) 9.070 3.294 ( 4.122 8.098 -4.441) 10.114 3.383 ( 5.508 0.255 3.228) 6.389 3.426 ( 3.708 5.737 2.991) 7.457 3.467 ( 1.724 3.191 -2.009) 4.146 3.511 ( 3.016 3.788 7.782) 9.165 3.604 ( 1.148 -1.232 1.108) 2.016 3.638 ( -0.712 2.968 -4.140) 5.144 3.660 ( -1.323 -2.166 -1.138) 2.782 3.697 ( -2.671 -2.775 4.634) 6.026 3.784 ( 0.140 -0.640 1.967) 2.074 3.833 ( 6.677 4.804 -8.043) 11.504 3.908 ( 4.644 9.464 -9.759) 14.366 3.972 ( 6.600 2.990 -11.500) 13.592 4.030 ( -5.563 -3.630 4.752) 8.167 4.195 ( 10.444 -18.875 -12.339) 24.851 4.223 ( -18.310 10.277 -14.481) 25.506 4.413 ( -5.937 -3.709 5.346) 8.809 4.523 ( 0.249 -5.098 11.859) 12.911 4.658 ( -6.780 -3.118 10.281) 12.703 4.709 ( -7.850 -6.150 4.770) 11.055 4.808 ( -6.709 -11.427 3.785) 13.781 4.974 ( -12.054 -10.504 6.586) 17.291 5.422 ( 6.279 7.650 -4.142) 10.729 5.526 ( 9.399 1.971 -0.837) 9.639 5.588 ( -1.424 7.580 -2.172) 8.013 5.757 ( 6.501 3.848 -1.378) 7.679 5.822 ( 0.099 -2.807 7.930) 8.413 5.937 ( -0.501 0.311 2.217) 2.294 5.987 ( -2.654 2.447 1.866) 4.064 6.002 ( 3.029 0.243 -6.404) 7.088 6.091 ( 1.967 2.410 -3.504) 4.685 6.185 ( -2.788 -3.157 -7.122) 8.274 6.244 ( 2.237 1.234 5.146) 5.745 6.334 ( -2.973 -2.521 -1.554) 4.197 8.396 ( 9.930 7.356 -4.736) 13.235 8.528 ( 5.434 11.535 -0.322) 12.755 8.685 ( 3.969 -3.534 -7.474) 9.171 8.816 ( -3.113 7.488 -2.122) 8.382 8.852 ( 3.781 -2.488 -5.132) 6.843 8.929 ( -0.621 -0.311 -10.170) 10.194 9.061 ( 1.758 1.430 1.417) 2.673 9.128 ( -0.459 -1.917 -1.799) 2.669 9.251 ( 6.691 7.001 -4.401) 10.638 9.379 ( 10.844 6.596 -3.032) 13.050 9.421 ( 6.906 10.563 -5.454) 13.749 9.572 ( -3.255 12.241 -0.948) 12.702 9.619 ( 5.090 0.284 -5.065) 7.187 9.652 ( 6.404 -4.390 -5.156) 9.320 9.692 ( 2.630 1.093 -3.379) 4.419 9.834 ( -0.764 -3.549 -1.946) 4.119 9.857 ( -7.641 -0.709 -2.480) 8.065 10.083 ( 1.744 7.919 7.328) 10.929 10.204 ( 5.521 -4.782 5.223) 8.979 10.305 ( 1.021 0.181 5.229) 5.330 10.326 ( -3.067 0.747 2.929) 4.307 10.372 ( -7.361 -6.659 -3.283) 10.455 10.430 ( -4.727 -7.977 8.530) 12.599 10.571 ( 0.112 -0.824 0.586) 1.017 10.651 ( -1.945 2.023 -6.755) 7.315 10.738 ( -3.516 -4.807 6.233) 8.621 10.770 ( -8.653 -7.313 4.115) 12.054 10.984 ( 0.101 0.866 0.830) 1.204 11.040 ( -1.253 -2.407 -0.549) 2.768 11.068 ( -4.529 -4.121 5.481) 8.218 11.154 ( 0.845 -0.949 2.377) 2.695 11.235 ( -5.271 -3.123 -2.414) 6.585 11.395 ( 4.660 5.013 6.908) 9.725 11.452 ( 3.458 0.143 8.670) 9.335 11.561 ( -2.981 5.153 -2.716) 6.543 11.579 ( 2.199 -1.654 -3.460) 4.421 11.670 ( -1.155 -2.159 -2.997) 3.870 11.694 ( 1.440 -1.509 -2.198) 3.030 11.754 ( 1.052 -0.078 -2.936) 3.120 11.810 ( -3.496 0.287 3.249) 4.781 11.894 ( -2.487 -3.519 -0.963) 4.415 12.014 ( -3.811 -3.246 0.362) 5.019 12.029 ( -1.438 -2.273 6.130) 6.694 12.102 ( -5.909 -5.518 0.464) 8.098 12.793 ( 6.408 5.786 -6.514) 10.816 12.883 ( 2.635 3.507 -2.266) 4.938 13.310 ( -5.621 -5.704 5.232) 9.566 13.318 ( -5.648 -5.737 3.752) 8.883 13.612 ( 4.379 2.700 0.294) 5.153 13.660 ( 0.736 2.242 -3.107) 3.902 13.742 ( 0.213 1.398 4.586) 4.799 13.797 ( -1.310 -2.172 0.630) 2.613 13.905 ( 2.425 2.733 -5.482) 6.588 13.980 ( 1.578 0.823 0.468) 1.840 14.021 ( 0.111 0.024 0.664) 0.674 14.058 ( -2.390 -2.038 -0.545) 3.188 15.213 ( 5.205 4.381 6.713) 9.557 15.336 ( -0.056 1.070 -4.955) 5.070 15.436 ( 0.129 0.317 -7.070) 7.078 15.839 ( -7.588 -8.412 10.182) 15.232 16.332 ( 4.160 5.096 7.673) 10.107 16.438 ( 0.515 -0.098 -0.292) 0.600 16.509 ( -0.845 -0.585 -2.646) 2.838 16.659 ( -1.394 -1.724 1.179) 2.511 16.875 ( 2.654 1.977 -3.136) 4.559 16.891 ( 1.076 1.458 -4.855) 5.182 17.012 ( -0.707 1.227 1.606) 2.141 17.042 ( -0.777 -2.460 -0.484) 2.625 17.251 ( 3.738 4.220 -5.415) 7.817 17.455 ( -0.309 -1.234 4.731) 4.899 17.544 ( -3.462 -3.135 0.002) 4.671 17.682 ( -3.457 -3.216 3.079) 5.637 ======================= Grid point 64 (10/24) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 14.247 14.247 14.247) 24.677 1.366 ( 14.247 14.247 14.247) 24.677 2.205 ( -4.642 -4.642 -4.642) 8.040 2.277 ( 16.056 16.056 16.056) 27.810 2.334 ( -5.333 -5.333 -5.333) 9.237 2.334 ( -5.333 -5.333 -5.333) 9.237 2.596 ( -1.127 -1.127 -1.127) 1.952 2.635 ( -10.717 -10.717 -10.717) 18.563 2.635 ( -10.717 -10.717 -10.717) 18.563 2.853 ( 5.002 5.002 5.002) 8.664 2.998 ( 1.315 1.315 1.315) 2.277 2.998 ( 1.315 1.315 1.315) 2.277 3.160 ( 0.110 0.110 0.110) 0.191 3.209 ( 2.453 2.453 2.453) 4.248 3.209 ( 2.453 2.453 2.453) 4.248 3.327 ( 4.939 4.939 4.939) 8.554 3.327 ( 4.939 4.939 4.939) 8.554 3.380 ( 7.392 7.392 7.392) 12.803 3.495 ( -1.688 -1.688 -1.688) 2.924 3.627 ( -1.281 -1.281 -1.281) 2.218 3.627 ( -1.281 -1.281 -1.281) 2.218 3.725 ( -3.587 -3.587 -3.587) 6.214 3.850 ( -2.599 -2.599 -2.599) 4.502 3.850 ( -2.599 -2.599 -2.599) 4.502 3.859 ( -3.675 -3.675 -3.675) 6.366 4.020 ( 3.645 3.645 3.645) 6.314 4.098 ( -0.763 -0.763 -0.763) 1.322 4.098 ( -0.763 -0.763 -0.763) 1.322 4.307 ( 1.764 1.764 1.764) 3.055 4.307 ( 1.764 1.764 1.764) 3.055 4.501 ( -3.291 -3.291 -3.291) 5.701 4.524 ( -2.250 -2.250 -2.250) 3.898 4.524 ( -2.250 -2.250 -2.250) 3.898 4.807 ( -7.731 -7.731 -7.731) 13.390 4.816 ( -7.593 -7.593 -7.593) 13.151 4.816 ( -7.593 -7.593 -7.593) 13.151 5.431 ( 2.799 2.799 2.799) 4.848 5.570 ( 2.183 2.183 2.183) 3.782 5.595 ( 3.248 3.248 3.248) 5.625 5.595 ( 3.248 3.248 3.248) 5.625 5.762 ( 4.164 4.164 4.164) 7.212 5.762 ( 4.164 4.164 4.164) 7.212 5.861 ( 4.043 4.043 4.043) 7.003 6.044 ( 4.933 4.933 4.933) 8.544 6.044 ( 4.933 4.933 4.933) 8.544 6.345 ( -7.043 -7.043 -7.043) 12.200 6.390 ( -4.844 -4.844 -4.844) 8.390 6.390 ( -4.844 -4.844 -4.844) 8.390 8.447 ( 3.802 3.802 3.802) 6.586 8.447 ( 3.802 3.802 3.802) 6.586 8.760 ( -2.096 -2.096 -2.096) 3.630 8.958 ( -1.222 -1.222 -1.222) 2.116 8.958 ( -1.222 -1.222 -1.222) 2.116 9.062 ( -4.846 -4.846 -4.846) 8.394 9.183 ( -4.361 -4.361 -4.361) 7.554 9.183 ( -4.361 -4.361 -4.361) 7.554 9.195 ( 5.631 5.631 5.631) 9.753 9.407 ( 6.034 6.034 6.034) 10.451 9.468 ( 2.158 2.158 2.158) 3.738 9.468 ( 2.158 2.158 2.158) 3.738 9.628 ( -0.087 -0.087 -0.087) 0.151 9.628 ( -0.087 -0.087 -0.087) 0.151 9.808 ( 2.146 2.146 2.146) 3.717 9.808 ( 2.146 2.146 2.146) 3.717 9.950 ( 0.950 0.950 0.950) 1.645 10.000 ( 0.180 0.180 0.180) 0.312 10.172 ( 3.714 3.714 3.714) 6.433 10.273 ( -1.283 -1.283 -1.283) 2.222 10.273 ( -1.283 -1.283 -1.283) 2.222 10.314 ( -2.244 -2.244 -2.244) 3.887 10.314 ( -2.244 -2.244 -2.244) 3.887 10.611 ( -0.876 -0.876 -0.876) 1.518 10.705 ( 4.047 4.047 4.047) 7.010 10.705 ( 4.047 4.047 4.047) 7.010 10.793 ( -6.587 -6.587 -6.587) 11.410 10.923 ( -5.804 -5.804 -5.804) 10.054 10.977 ( 3.258 3.258 3.258) 5.644 10.977 ( 3.258 3.258 3.258) 5.644 11.227 ( 0.673 0.673 0.673) 1.165 11.227 ( 0.673 0.673 0.673) 1.165 11.327 ( -3.180 -3.180 -3.180) 5.507 11.327 ( -3.180 -3.180 -3.180) 5.507 11.630 ( 0.743 0.743 0.743) 1.287 11.630 ( 0.743 0.743 0.743) 1.287 11.655 ( 0.605 0.605 0.605) 1.048 11.753 ( -0.041 -0.041 -0.041) 0.071 11.753 ( -0.041 -0.041 -0.041) 0.071 11.883 ( 0.504 0.504 0.504) 0.874 11.883 ( 0.504 0.504 0.504) 0.874 11.899 ( 0.673 0.673 0.673) 1.165 12.110 ( -8.730 -8.730 -8.730) 15.120 12.179 ( -5.796 -5.796 -5.796) 10.039 12.889 ( 1.587 1.587 1.587) 2.748 12.889 ( 1.587 1.587 1.587) 2.748 13.237 ( -1.716 -1.716 -1.716) 2.972 13.298 ( -2.396 -2.396 -2.396) 4.150 13.581 ( 3.306 3.306 3.306) 5.726 13.581 ( 3.306 3.306 3.306) 5.726 13.771 ( -0.367 -0.367 -0.367) 0.635 13.771 ( -0.367 -0.367 -0.367) 0.635 13.923 ( 2.285 2.285 2.285) 3.958 14.019 ( -0.824 -0.824 -0.824) 1.427 14.062 ( -1.928 -1.928 -1.928) 3.339 14.062 ( -1.928 -1.928 -1.928) 3.339 15.036 ( 4.987 4.987 4.987) 8.637 15.459 ( -0.994 -0.994 -0.994) 1.722 15.616 ( -1.270 -1.270 -1.270) 2.200 15.616 ( -1.270 -1.270 -1.270) 2.200 16.108 ( 7.812 7.812 7.812) 13.531 16.447 ( 1.706 1.706 1.706) 2.955 16.447 ( 1.706 1.706 1.706) 2.955 16.693 ( -1.484 -1.484 -1.484) 2.571 16.948 ( 0.444 0.444 0.444) 0.769 16.948 ( 0.444 0.444 0.444) 0.769 17.037 ( -2.255 -2.255 -2.255) 3.906 17.037 ( -2.255 -2.255 -2.255) 3.906 17.314 ( -0.115 -0.115 -0.115) 0.199 17.468 ( 0.403 0.403 0.403) 0.699 17.468 ( 0.403 0.403 0.403) 0.699 17.684 ( -2.416 -2.416 -2.416) 4.185 ======================= Grid point 65 (11/24) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 8.116 11.590 12.967) 19.192 1.755 ( 5.762 15.583 13.796) 21.596 2.026 ( 2.686 -9.079 -8.759) 12.898 2.135 ( -3.302 -12.445 -9.858) 16.216 2.226 ( -8.827 0.222 -4.053) 9.716 2.309 ( -14.939 -1.101 0.464) 14.986 2.322 ( -8.041 -7.681 -7.185) 13.239 2.408 ( -14.231 -6.201 -6.540) 16.844 2.921 ( 6.703 4.753 5.200) 9.724 2.996 ( 3.887 -1.116 -1.803) 4.428 3.055 ( 0.496 2.939 2.158) 3.680 3.082 ( 13.515 13.935 15.729) 24.985 3.130 ( 0.368 -1.418 -1.255) 1.929 3.254 ( 4.673 3.268 -2.233) 6.124 3.301 ( 4.438 1.218 5.733) 7.351 3.402 ( 7.554 -2.243 -3.255) 8.526 3.433 ( 3.083 3.230 6.505) 7.890 3.490 ( -0.633 4.142 2.119) 4.696 3.547 ( 7.025 0.467 4.116) 8.156 3.582 ( -0.634 2.127 -4.413) 4.939 3.617 ( -2.046 -0.903 1.440) 2.660 3.662 ( 1.855 -1.349 -1.876) 2.963 3.737 ( 1.713 0.614 0.148) 1.825 3.826 ( -2.074 -7.884 8.850) 12.033 3.844 ( -2.664 7.170 -8.240) 11.243 4.013 ( 7.992 -3.611 -8.798) 12.422 4.035 ( 6.701 -4.829 4.621) 9.464 4.123 ( 8.223 -6.475 -14.367) 17.775 4.239 ( -0.537 -1.979 6.684) 6.991 4.290 ( 4.994 3.424 -3.993) 7.253 4.388 ( 0.456 0.356 -1.992) 2.074 4.466 ( -1.437 -10.528 -3.748) 11.267 4.530 ( -10.630 2.172 8.550) 13.814 4.629 ( -17.868 6.407 -5.040) 19.640 4.685 ( -14.191 -1.919 -3.852) 14.830 4.746 ( -16.808 -5.844 -0.797) 17.813 5.504 ( 6.425 1.850 2.948) 7.307 5.557 ( 8.913 0.327 -3.352) 9.528 5.665 ( -0.161 -2.304 8.031) 8.357 5.707 ( -2.027 5.185 -2.650) 6.166 5.843 ( 4.674 4.777 2.980) 7.317 5.873 ( 2.990 1.613 2.660) 4.315 5.970 ( -1.789 3.198 3.981) 5.410 6.111 ( 4.135 -0.119 2.659) 4.917 6.125 ( -1.965 -4.092 -7.518) 8.782 6.179 ( -0.531 -0.855 1.059) 1.461 6.256 ( -0.001 -0.668 -2.904) 2.980 6.306 ( -2.984 -3.169 -2.162) 4.860 8.504 ( 11.405 5.193 2.502) 12.779 8.614 ( 4.000 -3.748 5.848) 8.015 8.681 ( 5.038 5.216 -3.445) 8.028 8.854 ( 2.262 -8.239 -5.301) 10.054 8.963 ( -4.109 0.137 0.823) 4.192 8.999 ( -3.155 2.222 0.418) 3.882 9.050 ( -4.142 -2.607 -3.655) 6.108 9.089 ( -4.509 -3.543 -2.752) 6.361 9.353 ( 10.636 5.357 5.240) 13.011 9.476 ( 9.988 -1.197 -5.370) 11.403 9.544 ( 9.232 5.442 5.532) 12.060 9.575 ( 7.967 -0.346 7.126) 10.694 9.619 ( 4.374 0.967 3.291) 5.558 9.751 ( 0.504 5.581 -5.264) 7.688 9.783 ( -1.245 0.304 1.047) 1.655 9.857 ( -0.657 -0.166 5.320) 5.363 9.912 ( -6.271 -0.494 -0.944) 6.361 10.019 ( 5.284 -9.149 -5.267) 11.805 10.141 ( -0.235 5.796 1.690) 6.042 10.232 ( -5.226 -1.887 -2.198) 5.976 10.263 ( -4.024 -0.039 0.468) 4.051 10.310 ( 3.322 4.765 1.011) 5.896 10.386 ( -11.036 0.656 3.167) 11.500 10.507 ( -6.312 -7.346 -7.871) 12.480 10.604 ( -2.158 -1.685 0.039) 2.738 10.667 ( 5.955 -4.522 -4.441) 8.697 10.853 ( -6.492 4.170 4.335) 8.851 10.898 ( -8.067 1.511 0.851) 8.251 11.008 ( -0.207 -0.750 1.159) 1.396 11.026 ( -0.370 0.703 -0.826) 1.146 11.158 ( -1.491 -1.050 -2.219) 2.872 11.203 ( -5.747 -4.116 -2.947) 7.659 11.388 ( 8.031 5.975 7.177) 12.317 11.402 ( 5.037 6.402 4.366) 9.242 11.586 ( 4.731 -4.375 -0.946) 6.513 11.639 ( 3.861 -2.212 -5.041) 6.724 11.666 ( 2.331 0.060 -0.309) 2.353 11.707 ( 1.978 -2.940 -1.486) 3.843 11.766 ( -4.330 4.267 1.165) 6.190 11.857 ( -1.527 -5.323 -0.092) 5.539 11.884 ( -2.826 3.379 -1.831) 4.770 11.928 ( -9.298 -5.079 -0.760) 10.622 11.962 ( -5.170 3.732 1.097) 6.470 12.050 ( -5.137 -4.161 -3.870) 7.660 12.907 ( 6.029 1.781 0.041) 6.287 12.925 ( 4.365 -0.893 1.032) 4.574 13.212 ( -7.241 -0.004 -0.143) 7.243 13.235 ( -7.623 -1.809 -1.820) 8.043 13.648 ( 3.904 3.171 1.140) 5.157 13.669 ( 2.468 0.632 2.562) 3.613 13.745 ( 1.177 -1.217 0.714) 1.838 13.766 ( 0.112 0.082 -1.694) 1.700 13.979 ( 0.981 1.643 0.926) 2.126 13.992 ( 1.211 -2.487 0.984) 2.937 14.011 ( -0.244 1.741 -3.040) 3.511 14.032 ( -1.708 -2.038 -0.079) 2.660 15.198 ( 5.710 6.780 6.507) 10.996 15.368 ( 6.441 -5.662 -5.347) 10.107 15.589 ( -6.437 -1.499 2.916) 7.224 15.614 ( -6.299 1.551 -3.032) 7.160 16.310 ( 6.033 6.435 6.719) 11.088 16.430 ( 5.540 -2.056 -2.140) 6.285 16.543 ( -2.826 3.513 3.566) 5.748 16.631 ( -2.661 -2.898 -3.051) 4.979 16.929 ( 1.754 0.064 -0.799) 1.928 16.949 ( 0.501 -2.163 -1.598) 2.736 16.990 ( -1.059 0.119 1.574) 1.901 17.014 ( -2.586 -0.253 -1.423) 2.962 17.336 ( 2.647 1.413 2.283) 3.770 17.404 ( 4.519 -2.218 -3.418) 6.084 17.540 ( -4.975 2.588 2.833) 6.283 17.612 ( -4.654 -2.765 -2.641) 6.024 ======================= Grid point 69 (12/24) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 28.368 -0.000 -0.000) 28.368 0.791 ( 28.830 -0.000 -0.000) 28.830 1.450 ( 52.477 -0.000 -0.000) 52.477 2.407 ( -0.947 0.000 0.000) 0.947 2.555 ( -2.494 0.000 0.000) 2.494 2.604 ( -1.493 0.000 0.000) 1.493 2.641 ( 0.948 -0.000 -0.000) 0.948 2.682 ( -5.508 0.000 0.000) 5.508 2.900 ( -3.871 0.000 0.000) 3.871 2.902 ( 1.220 -0.000 -0.000) 1.220 2.916 ( 0.132 -0.000 -0.000) 0.132 2.975 ( -4.422 0.000 0.000) 4.422 3.106 ( -17.428 0.000 0.000) 17.428 3.130 ( 7.589 -0.000 -0.000) 7.589 3.164 ( 1.772 -0.000 -0.000) 1.772 3.263 ( 15.721 -0.000 -0.000) 15.721 3.286 ( -1.012 0.000 0.000) 1.012 3.332 ( -7.549 0.000 0.000) 7.549 3.438 ( -12.676 0.000 0.000) 12.676 3.658 ( -7.619 0.000 0.000) 7.619 3.717 ( -5.644 0.000 0.000) 5.644 3.788 ( 1.953 -0.000 -0.000) 1.953 3.883 ( -4.821 0.000 0.000) 4.821 3.901 ( -14.390 0.000 0.000) 14.390 3.930 ( -6.046 0.000 0.000) 6.046 3.994 ( -7.918 0.000 0.000) 7.918 4.117 ( -2.118 0.000 0.000) 2.118 4.134 ( 4.393 -0.000 -0.000) 4.393 4.137 ( -7.081 0.000 0.000) 7.081 4.413 ( 6.639 -0.000 -0.000) 6.639 4.536 ( 8.733 -0.000 -0.000) 8.733 4.624 ( 10.984 -0.000 -0.000) 10.984 4.692 ( 13.259 -0.000 -0.000) 13.259 5.032 ( -11.094 0.000 0.000) 11.094 5.092 ( -11.933 0.000 0.000) 11.933 5.160 ( -8.900 0.000 0.000) 8.900 5.178 ( -11.420 0.000 0.000) 11.420 5.411 ( -1.229 0.000 0.000) 1.229 5.489 ( 5.355 -0.000 -0.000) 5.355 5.533 ( 0.847 -0.000 -0.000) 0.847 5.662 ( 6.843 -0.000 -0.000) 6.843 5.680 ( 9.784 -0.000 -0.000) 9.784 5.730 ( 7.368 -0.000 -0.000) 7.368 5.753 ( 13.820 -0.000 -0.000) 13.820 5.851 ( 13.112 -0.000 -0.000) 13.112 6.490 ( -12.652 0.000 0.000) 12.652 6.574 ( -6.630 0.000 0.000) 6.630 6.592 ( -5.176 0.000 0.000) 5.176 8.232 ( -3.246 0.000 0.000) 3.246 8.236 ( -4.189 0.000 0.000) 4.189 8.911 ( -1.278 0.000 0.000) 1.278 8.958 ( -3.045 0.000 0.000) 3.045 9.091 ( -3.235 0.000 0.000) 3.235 9.117 ( -7.555 0.000 0.000) 7.555 9.195 ( -11.338 0.000 0.000) 11.338 9.255 ( -8.696 0.000 0.000) 8.696 9.285 ( -7.935 0.000 0.000) 7.935 9.340 ( -11.632 0.000 0.000) 11.632 9.406 ( 4.392 -0.000 -0.000) 4.392 9.477 ( 5.761 -0.000 -0.000) 5.761 9.549 ( -8.364 0.000 0.000) 8.364 9.625 ( -3.387 0.000 0.000) 3.387 9.696 ( 5.152 -0.000 -0.000) 5.152 9.800 ( 16.991 -0.000 -0.000) 16.991 9.853 ( -1.283 0.000 0.000) 1.283 10.086 ( 9.111 -0.000 -0.000) 9.111 10.087 ( -11.862 0.000 0.000) 11.862 10.152 ( -5.597 0.000 0.000) 5.597 10.263 ( -1.436 0.000 0.000) 1.436 10.393 ( 0.255 -0.000 -0.000) 0.255 10.452 ( 9.315 -0.000 -0.000) 9.315 10.473 ( 4.009 -0.000 -0.000) 4.009 10.579 ( 1.394 -0.000 -0.000) 1.394 10.645 ( 15.224 -0.000 -0.000) 15.224 10.745 ( 9.957 -0.000 -0.000) 9.957 10.863 ( 11.780 -0.000 -0.000) 11.780 10.917 ( 8.431 -0.000 -0.000) 8.431 11.150 ( -12.266 0.000 0.000) 12.266 11.305 ( -6.192 0.000 0.000) 6.192 11.359 ( -3.828 0.000 0.000) 3.828 11.408 ( -1.650 0.000 0.000) 1.650 11.534 ( -1.646 0.000 0.000) 1.646 11.549 ( -1.403 0.000 0.000) 1.403 11.642 ( -2.368 0.000 0.000) 2.368 11.669 ( 6.370 -0.000 -0.000) 6.370 11.723 ( 2.367 -0.000 -0.000) 2.367 11.756 ( -5.887 0.000 0.000) 5.887 11.772 ( 2.802 -0.000 -0.000) 2.802 11.842 ( 3.190 -0.000 -0.000) 3.190 11.857 ( 0.072 -0.000 -0.000) 0.072 12.323 ( -5.962 0.000 0.000) 5.962 12.585 ( -10.194 0.000 0.000) 10.194 12.750 ( -4.971 0.000 0.000) 4.971 12.791 ( -1.205 0.000 0.000) 1.205 13.314 ( 8.822 -0.000 -0.000) 8.822 13.376 ( 3.838 -0.000 -0.000) 3.838 13.413 ( 0.742 -0.000 -0.000) 0.742 13.496 ( 7.216 -0.000 -0.000) 7.216 13.726 ( -5.598 0.000 0.000) 5.598 13.839 ( 1.673 -0.000 -0.000) 1.673 13.854 ( 2.216 -0.000 -0.000) 2.216 14.069 ( -6.052 0.000 0.000) 6.052 14.080 ( -2.894 0.000 0.000) 2.894 14.161 ( 0.590 -0.000 -0.000) 0.590 14.911 ( 4.087 -0.000 -0.000) 4.087 15.503 ( -4.488 0.000 0.000) 4.488 15.550 ( -5.366 0.000 0.000) 5.366 15.782 ( 10.189 -0.000 -0.000) 10.189 15.800 ( 10.478 -0.000 -0.000) 10.478 16.436 ( 4.554 -0.000 -0.000) 4.554 16.458 ( 4.986 -0.000 -0.000) 4.986 16.705 ( -1.705 0.000 0.000) 1.705 16.874 ( -2.705 0.000 0.000) 2.705 16.916 ( 0.720 -0.000 -0.000) 0.720 17.069 ( -7.283 0.000 0.000) 7.283 17.181 ( -1.266 0.000 0.000) 1.266 17.324 ( -5.767 0.000 0.000) 5.767 17.431 ( 2.421 -0.000 -0.000) 2.421 17.498 ( 5.072 -0.000 -0.000) 5.072 17.726 ( 0.037 -0.000 -0.000) 0.037 ======================= Grid point 72 (13/24) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 2.235 2.235 -2.235) 3.871 1.991 ( -0.156 -0.854 -2.632) 2.772 1.991 ( 1.238 1.935 1.551) 2.772 2.030 ( -3.604 -3.604 3.604) 6.243 2.094 ( -1.352 -2.694 -4.017) 5.023 2.094 ( 1.333 2.675 4.037) 5.023 2.240 ( -6.560 -6.967 4.931) 10.765 2.240 ( -5.745 -5.338 7.374) 10.765 2.994 ( 2.983 2.983 -2.983) 5.166 3.037 ( 0.531 -0.326 -3.959) 4.008 3.037 ( 2.245 3.102 1.183) 4.008 3.103 ( -2.157 -2.157 2.157) 3.735 3.259 ( 5.692 5.692 -5.692) 9.859 3.388 ( -0.573 -1.675 -3.835) 4.224 3.388 ( 1.631 2.733 2.777) 4.224 3.392 ( -0.671 -0.671 0.671) 1.162 3.483 ( 0.785 0.239 -2.966) 3.078 3.483 ( 1.875 2.421 0.306) 3.078 3.568 ( -3.667 -4.245 1.354) 5.770 3.568 ( -2.510 -1.932 4.823) 5.770 3.665 ( 3.558 2.941 -6.026) 7.591 3.665 ( 4.792 5.409 -2.324) 7.591 3.723 ( 2.839 2.839 -2.839) 4.918 3.864 ( -5.176 -5.176 5.176) 8.965 4.017 ( 5.832 5.832 -5.832) 10.101 4.018 ( 2.774 0.069 -13.593) 13.873 4.018 ( 8.183 10.888 2.636) 13.873 4.112 ( 4.679 4.679 -4.679) 8.104 4.241 ( 4.591 2.746 -11.974) 13.114 4.241 ( 8.282 10.128 -0.900) 13.114 4.290 ( -3.999 -3.999 3.999) 6.926 4.455 ( -5.817 -7.104 0.669) 9.206 4.455 ( -3.243 -1.956 8.391) 9.206 4.564 ( -7.207 -7.997 4.046) 11.501 4.564 ( -5.627 -4.836 8.787) 11.501 4.581 ( -16.223 -16.223 16.223) 28.099 5.586 ( 4.570 4.570 -4.570) 7.915 5.623 ( 0.672 -0.010 -3.401) 3.467 5.623 ( 2.037 2.719 0.692) 3.467 5.725 ( -3.881 -3.881 3.881) 6.722 5.910 ( 3.433 3.433 -3.433) 5.946 5.944 ( -1.062 -1.062 1.062) 1.840 5.985 ( -0.915 -1.597 -1.816) 2.586 5.985 ( 0.451 1.133 2.280) 2.586 6.176 ( 1.895 1.364 -4.022) 4.651 6.176 ( 2.959 3.491 -0.832) 4.651 6.259 ( -2.187 -2.710 0.097) 3.484 6.259 ( -1.142 -0.619 3.233) 3.484 8.619 ( 6.963 6.963 -6.963) 12.060 8.726 ( 1.945 0.678 -7.012) 7.308 8.726 ( 4.478 5.745 0.589) 7.308 8.784 ( -2.169 -2.169 2.169) 3.756 8.917 ( 0.789 -0.344 -5.318) 5.387 8.917 ( 3.053 4.186 1.476) 5.387 9.031 ( -5.029 -5.668 2.474) 7.971 9.031 ( -3.751 -3.112 6.307) 7.971 9.477 ( 8.413 8.413 -8.413) 14.573 9.612 ( 1.312 -0.943 -10.333) 10.459 9.612 ( 5.823 8.078 3.199) 10.459 9.714 ( -0.213 -0.213 0.213) 0.369 9.717 ( 3.674 1.560 -12.127) 12.767 9.717 ( 7.900 10.014 0.553) 12.767 9.763 ( -1.032 -2.758 -5.873) 6.570 9.763 ( 2.421 4.147 4.484) 6.570 9.901 ( 8.918 8.918 -8.918) 15.447 10.088 ( -8.551 -10.676 0.050) 13.678 10.088 ( -4.301 -2.176 12.801) 13.678 10.160 ( -3.532 -3.532 3.532) 6.118 10.278 ( -3.842 -3.842 3.842) 6.655 10.294 ( -1.094 -1.106 1.047) 1.875 10.294 ( -1.071 -1.059 1.117) 1.875 10.411 ( -12.864 -12.864 12.864) 22.281 10.676 ( 1.758 0.330 -7.470) 7.681 10.676 ( 4.614 6.042 1.098) 7.681 10.709 ( 0.667 0.667 -0.667) 1.156 10.894 ( -7.553 -7.553 7.553) 13.082 11.029 ( 1.116 0.755 -2.558) 2.891 11.029 ( 1.837 2.197 -0.395) 2.891 11.124 ( -3.089 -3.459 1.612) 4.910 11.124 ( -2.351 -1.982 3.828) 4.910 11.536 ( 4.287 4.287 -4.287) 7.425 11.586 ( 2.220 2.220 -2.220) 3.846 11.593 ( 2.562 1.817 -5.541) 6.369 11.593 ( 4.052 4.796 -1.073) 6.369 11.668 ( -1.283 -2.542 -3.753) 4.711 11.668 ( 1.235 2.494 3.801) 4.711 11.765 ( -5.150 -6.062 1.502) 8.095 11.765 ( -3.326 -2.414 6.974) 8.095 11.815 ( 3.817 3.817 -3.817) 6.611 11.943 ( -2.529 -2.529 2.529) 4.381 11.947 ( -4.421 -5.078 1.794) 6.968 11.947 ( -3.108 -2.451 5.735) 6.968 12.955 ( 5.499 5.499 -5.499) 9.525 12.975 ( 3.646 3.646 -3.646) 6.315 13.154 ( -5.505 -5.569 5.246) 9.425 13.154 ( -5.375 -5.311 5.634) 9.425 13.698 ( 1.591 1.271 -2.874) 3.522 13.698 ( 2.233 2.553 -0.950) 3.522 13.753 ( -1.219 -1.560 -0.148) 1.986 13.753 ( -0.536 -0.194 1.902) 1.986 13.976 ( 2.195 2.195 -2.195) 3.802 14.000 ( 0.409 0.409 -0.409) 0.708 14.016 ( -0.921 -1.110 0.162) 1.451 14.016 ( -0.542 -0.352 1.300) 1.451 15.366 ( 2.162 0.963 -6.955) 7.347 15.366 ( 4.558 5.757 0.235) 7.347 15.431 ( 0.903 0.903 -0.903) 1.565 15.610 ( -8.630 -8.630 8.630) 14.947 16.438 ( 2.619 2.619 -2.619) 4.536 16.487 ( -0.403 -1.951 -5.788) 6.121 16.487 ( 2.693 4.240 3.498) 6.121 16.588 ( -3.471 -3.471 3.471) 6.011 16.933 ( 1.712 1.622 -2.069) 3.137 16.933 ( 1.890 1.980 -1.533) 3.137 16.992 ( -1.786 -1.915 1.271) 2.911 16.992 ( -1.529 -1.400 2.044) 2.911 17.373 ( 4.645 4.645 -4.645) 8.046 17.466 ( -1.841 -3.240 -3.757) 5.292 17.466 ( 0.958 2.358 4.640) 5.292 17.564 ( -4.930 -4.930 4.930) 8.538 ======================= Grid point 77 (14/24) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 24.349 -10.914 -0.000) 26.683 1.245 ( 26.414 -10.329 -0.000) 28.361 2.207 ( 45.700 -9.693 -0.000) 46.717 2.321 ( -3.026 10.812 0.000) 11.228 2.444 ( -3.689 3.806 0.000) 5.300 2.554 ( -1.881 2.763 0.000) 3.342 2.643 ( -3.847 2.255 0.000) 4.459 2.722 ( -3.434 -8.084 -0.000) 8.784 2.730 ( -9.863 10.204 0.000) 14.191 2.814 ( -7.644 -0.445 0.000) 7.657 2.912 ( -7.156 1.020 0.000) 7.228 2.942 ( -0.134 -2.911 -0.000) 2.915 3.019 ( -3.319 -9.220 -0.000) 9.799 3.073 ( -5.583 -0.042 0.000) 5.583 3.166 ( -7.520 2.436 0.000) 7.905 3.260 ( 8.703 -1.212 -0.000) 8.788 3.269 ( -12.909 0.732 0.000) 12.930 3.395 ( 12.180 1.805 -0.000) 12.313 3.506 ( 14.501 -1.342 -0.000) 14.563 3.546 ( -9.429 4.227 0.000) 10.333 3.610 ( -2.343 -2.148 0.000) 3.179 3.716 ( -9.213 -3.881 0.000) 9.997 3.773 ( -8.744 1.256 0.000) 8.834 3.796 ( -1.910 0.243 0.000) 1.925 3.871 ( -12.561 -5.500 0.000) 13.713 3.899 ( -13.866 -10.130 0.000) 17.173 4.054 ( 0.238 6.762 0.000) 6.767 4.108 ( 3.572 3.991 0.000) 5.356 4.304 ( 8.454 -8.162 -0.000) 11.751 4.435 ( 0.564 12.513 0.000) 12.526 4.524 ( 8.351 13.308 0.000) 15.711 4.709 ( -6.272 14.762 0.000) 16.039 4.736 ( 11.986 9.356 -0.000) 15.205 4.891 ( 7.436 -5.325 -0.000) 9.146 4.971 ( -11.028 -5.371 0.000) 12.266 5.110 ( -6.975 -10.151 -0.000) 12.316 5.158 ( -4.517 -2.279 0.000) 5.060 5.380 ( -2.128 -3.128 -0.000) 3.783 5.498 ( -1.851 2.935 0.000) 3.470 5.614 ( 5.675 -6.197 -0.000) 8.403 5.772 ( 7.620 5.045 -0.000) 9.139 5.779 ( 7.376 -2.713 -0.000) 7.859 5.842 ( 7.703 -4.696 -0.000) 9.021 5.977 ( 8.170 -5.032 -0.000) 9.595 6.022 ( 10.105 -0.526 -0.000) 10.119 6.276 ( -16.096 1.593 0.000) 16.174 6.448 ( -9.308 2.510 0.000) 9.641 6.480 ( -5.834 4.473 0.000) 7.351 8.218 ( -0.524 -2.739 -0.000) 2.789 8.267 ( -6.968 -12.252 -0.000) 14.095 8.805 ( -2.524 9.060 0.000) 9.405 8.889 ( -9.183 -3.285 0.000) 9.753 8.964 ( -13.950 0.705 0.000) 13.968 9.033 ( -9.193 0.382 0.000) 9.201 9.111 ( -2.671 -7.983 -0.000) 8.418 9.142 ( -0.748 3.589 0.000) 3.666 9.144 ( -15.193 -1.779 0.000) 15.297 9.231 ( -4.088 -2.387 0.000) 4.734 9.395 ( 0.823 5.199 0.000) 5.264 9.443 ( -3.892 5.062 0.000) 6.385 9.582 ( 0.979 -4.342 -0.000) 4.451 9.686 ( 2.534 -11.243 -0.000) 11.525 9.789 ( 5.425 -3.951 -0.000) 6.711 9.838 ( 0.723 -0.515 -0.000) 0.888 9.876 ( -17.925 0.822 0.000) 17.944 9.929 ( 6.042 10.889 0.000) 12.452 10.148 ( 8.310 -5.754 -0.000) 10.108 10.232 ( -4.996 -1.776 0.000) 5.302 10.246 ( 3.508 0.174 -0.000) 3.513 10.436 ( 2.347 -7.441 -0.000) 7.803 10.500 ( 7.791 5.215 -0.000) 9.376 10.579 ( 1.770 1.784 0.000) 2.513 10.601 ( 7.928 -1.902 -0.000) 8.153 10.876 ( 8.154 0.439 -0.000) 8.166 10.883 ( 7.865 -0.573 -0.000) 7.886 10.955 ( -0.929 3.872 0.000) 3.982 11.032 ( 8.910 0.742 -0.000) 8.941 11.037 ( 4.133 -1.616 -0.000) 4.437 11.203 ( -4.666 8.601 0.000) 9.785 11.217 ( -5.791 -0.117 0.000) 5.793 11.392 ( -0.040 1.736 0.000) 1.737 11.498 ( 0.549 1.139 0.000) 1.264 11.522 ( -2.155 1.425 0.000) 2.584 11.609 ( -1.821 -0.499 0.000) 1.889 11.691 ( 3.120 4.973 0.000) 5.871 11.738 ( -4.939 -5.264 -0.000) 7.218 11.786 ( 2.693 2.907 0.000) 3.962 11.827 ( 2.407 0.987 -0.000) 2.601 11.847 ( 4.325 -3.629 -0.000) 5.646 11.933 ( 5.215 -3.310 -0.000) 6.177 12.215 ( -6.439 3.049 0.000) 7.125 12.383 ( -7.666 8.703 0.000) 11.597 12.730 ( -7.743 -7.059 0.000) 10.478 12.774 ( -0.344 -0.110 0.000) 0.361 13.392 ( 2.496 1.738 -0.000) 3.042 13.407 ( 6.750 1.729 -0.000) 6.968 13.492 ( 2.394 -5.350 -0.000) 5.861 13.604 ( 9.377 1.355 -0.000) 9.475 13.649 ( -5.972 -0.371 0.000) 5.983 13.835 ( 1.871 2.973 0.000) 3.513 13.915 ( 2.676 -2.777 -0.000) 3.856 13.960 ( -7.453 1.111 0.000) 7.536 14.047 ( -3.833 -1.054 0.000) 3.976 14.145 ( 0.133 2.908 0.000) 2.911 15.005 ( 6.965 -2.662 -0.000) 7.456 15.406 ( -5.114 3.955 0.000) 6.464 15.490 ( -5.843 -2.651 0.000) 6.416 15.924 ( 11.988 2.883 -0.000) 12.329 15.997 ( 11.298 -5.733 -0.000) 12.670 16.445 ( 4.272 6.356 0.000) 7.658 16.528 ( 3.238 -1.584 -0.000) 3.605 16.686 ( -2.080 -1.125 0.000) 2.365 16.855 ( -3.673 -2.927 0.000) 4.696 16.935 ( 0.772 -0.978 -0.000) 1.246 16.964 ( -7.555 0.137 0.000) 7.556 17.142 ( -1.875 1.947 0.000) 2.703 17.239 ( -6.941 -0.999 0.000) 7.013 17.460 ( 3.675 2.826 -0.000) 4.636 17.574 ( 5.663 -0.782 -0.000) 5.717 17.722 ( -0.063 1.039 0.000) 1.041 ======================= Grid point 78 (15/24) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 25.920 -0.000 10.503) 27.967 1.251 ( 24.718 -0.000 10.559) 26.878 2.204 ( 44.978 -0.000 9.313) 45.932 2.319 ( -3.270 -0.000 -9.913) 10.438 2.515 ( -1.929 -0.000 -6.669) 6.942 2.525 ( -1.001 0.000 -0.129) 1.009 2.601 ( -1.321 0.000 2.891) 3.178 2.719 ( -12.029 0.000 -11.614) 16.721 2.722 ( -3.907 0.000 4.439) 5.913 2.853 ( -15.893 0.000 -3.930) 16.372 2.874 ( -3.332 0.000 0.399) 3.356 2.917 ( -1.589 0.000 1.664) 2.301 3.037 ( -1.743 0.000 9.416) 9.576 3.066 ( -4.724 0.000 1.931) 5.103 3.200 ( -3.394 0.000 -0.539) 3.436 3.252 ( 4.175 -0.000 1.301) 4.373 3.303 ( -12.595 0.000 1.936) 12.743 3.394 ( 12.720 -0.000 -2.156) 12.902 3.482 ( 15.337 -0.000 -0.616) 15.350 3.574 ( -10.105 0.000 -1.575) 10.227 3.587 ( 0.460 -0.000 -0.753) 0.882 3.706 ( -11.617 0.000 2.165) 11.817 3.765 ( -5.041 0.000 -1.871) 5.377 3.832 ( -7.137 0.000 1.024) 7.210 3.847 ( -9.736 0.000 6.840) 11.898 3.884 ( -14.615 0.000 8.621) 16.968 4.072 ( -0.373 -0.000 -4.266) 4.282 4.140 ( 4.812 -0.000 -3.862) 6.170 4.198 ( 6.081 -0.000 -4.076) 7.320 4.493 ( 10.445 -0.000 0.103) 10.446 4.610 ( -3.520 -0.000 -20.485) 20.785 4.668 ( 10.326 -0.000 -3.335) 10.851 4.746 ( -1.313 -0.000 -12.267) 12.337 4.839 ( 5.892 -0.000 0.946) 5.968 4.909 ( -10.228 0.000 2.512) 10.532 5.138 ( -3.486 0.000 9.025) 9.674 5.233 ( -6.355 0.000 14.105) 15.471 5.362 ( -3.721 -0.000 -4.166) 5.586 5.481 ( -0.122 0.000 0.469) 0.484 5.624 ( 5.597 -0.000 3.345) 6.521 5.719 ( 7.670 -0.000 -2.672) 8.122 5.813 ( 9.277 -0.000 -0.410) 9.286 5.847 ( 4.491 -0.000 4.450) 6.322 5.978 ( 9.652 -0.000 5.750) 11.235 6.028 ( 10.201 -0.000 1.048) 10.255 6.280 ( -16.441 0.000 -0.995) 16.471 6.432 ( -8.898 0.000 -4.828) 10.123 6.490 ( -6.298 0.000 -3.013) 6.981 8.190 ( -3.725 0.000 2.288) 4.372 8.288 ( -2.960 0.000 11.893) 12.256 8.876 ( -9.874 0.000 1.080) 9.933 8.882 ( -11.599 0.000 -10.180) 15.432 8.934 ( -0.935 0.000 5.959) 6.032 9.032 ( -10.293 0.000 0.022) 10.293 9.043 ( -4.599 0.000 0.302) 4.609 9.112 ( -13.499 0.000 -1.902) 13.632 9.187 ( -0.108 -0.000 -0.951) 0.957 9.210 ( -4.769 0.000 2.163) 5.237 9.462 ( -1.928 -0.000 -1.988) 2.769 9.477 ( 2.310 -0.000 2.081) 3.109 9.570 ( -6.785 0.000 1.223) 6.895 9.675 ( -1.681 0.000 12.201) 12.317 9.789 ( 4.689 -0.000 2.769) 5.446 9.850 ( 2.748 -0.000 1.283) 3.033 9.889 ( -15.067 0.000 1.147) 15.111 9.991 ( 13.171 -0.000 -4.061) 13.783 10.052 ( 2.291 -0.000 -8.263) 8.575 10.124 ( -1.243 0.000 2.631) 2.910 10.355 ( 6.836 -0.000 -1.476) 6.993 10.439 ( -3.637 0.000 13.545) 14.025 10.459 ( 2.213 -0.000 -7.222) 7.553 10.540 ( 6.653 -0.000 -2.217) 7.012 10.661 ( 7.006 -0.000 -0.662) 7.037 10.823 ( 7.233 -0.000 3.194) 7.907 10.941 ( 1.066 -0.000 -5.010) 5.122 10.980 ( 9.803 -0.000 -4.569) 10.816 10.987 ( 2.811 0.000 4.781) 5.546 11.027 ( 8.344 -0.000 -1.391) 8.459 11.216 ( -3.418 0.000 0.339) 3.435 11.275 ( -5.342 0.000 -1.597) 5.576 11.369 ( -0.849 -0.000 -4.646) 4.723 11.472 ( -2.220 -0.000 -3.288) 3.967 11.544 ( -0.609 0.000 1.336) 1.468 11.624 ( -3.468 0.000 1.819) 3.916 11.672 ( -1.944 -0.000 -3.908) 4.364 11.721 ( 2.774 -0.000 -3.632) 4.571 11.739 ( 3.345 -0.000 -1.404) 3.627 11.834 ( 4.307 -0.000 2.326) 4.895 11.901 ( 0.954 0.000 3.061) 3.206 11.922 ( 5.224 -0.000 3.360) 6.211 12.213 ( -6.630 0.000 -3.270) 7.393 12.387 ( -7.069 -0.000 -8.685) 11.198 12.687 ( -6.198 0.000 2.999) 6.886 12.827 ( -2.215 0.000 5.538) 5.964 13.393 ( 6.112 -0.000 -3.195) 6.897 13.423 ( 4.778 -0.000 -1.532) 5.018 13.438 ( 0.382 0.000 2.343) 2.374 13.623 ( 8.973 -0.000 1.059) 9.035 13.670 ( -5.255 0.000 2.900) 6.002 13.836 ( 2.418 -0.000 -4.275) 4.911 13.898 ( 1.805 0.000 2.115) 2.780 13.974 ( -8.145 0.000 0.471) 8.159 14.032 ( -2.312 0.000 -0.896) 2.480 14.150 ( -0.266 -0.000 -2.168) 2.184 14.999 ( 6.671 -0.000 2.005) 6.966 15.414 ( -4.681 0.000 -2.862) 5.486 15.509 ( -7.032 0.000 4.804) 8.516 15.858 ( 12.326 -0.000 -6.499) 13.935 16.041 ( 12.342 -0.000 6.924) 14.152 16.458 ( 3.159 -0.000 -6.695) 7.403 16.520 ( 5.018 -0.000 2.209) 5.483 16.674 ( -3.318 0.000 0.312) 3.332 16.840 ( -3.264 0.000 1.319) 3.520 16.964 ( 1.053 0.000 3.951) 4.089 16.965 ( -7.628 0.000 -0.033) 7.628 17.126 ( -2.756 -0.000 -3.490) 4.447 17.258 ( -7.289 0.000 3.007) 7.885 17.438 ( 4.737 -0.000 -5.198) 7.032 17.571 ( 5.086 -0.000 0.375) 5.099 17.735 ( 0.302 -0.000 0.161) 0.342 ======================= Grid point 85 (16/24) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 19.279 -9.231 -0.000) 21.376 1.745 ( 21.669 -13.706 -0.000) 25.640 2.069 ( -3.826 16.591 0.000) 17.027 2.252 ( -13.626 18.946 0.000) 23.337 2.391 ( -1.599 -0.952 0.000) 1.861 2.477 ( -1.548 3.280 0.000) 3.627 2.671 ( -3.477 -2.081 0.000) 4.052 2.704 ( -8.888 -2.100 0.000) 9.132 2.737 ( -5.618 -2.756 0.000) 6.258 2.810 ( 4.865 -2.007 -0.000) 5.263 2.890 ( 11.550 -5.212 -0.000) 12.671 2.979 ( 1.146 -0.969 -0.000) 1.501 3.047 ( -3.696 -3.873 -0.000) 5.354 3.049 ( -5.017 -0.992 0.000) 5.114 3.097 ( -5.237 -4.172 0.000) 6.695 3.288 ( 13.045 -16.234 -0.000) 20.826 3.364 ( 2.205 -0.665 -0.000) 2.303 3.404 ( 1.805 1.212 -0.000) 2.174 3.536 ( 6.974 -0.343 -0.000) 6.982 3.603 ( -6.514 -0.067 0.000) 6.514 3.632 ( -5.019 0.928 0.000) 5.104 3.675 ( -7.281 -5.108 0.000) 8.894 3.741 ( 7.718 -1.798 -0.000) 7.924 3.746 ( -2.041 3.455 0.000) 4.013 3.798 ( -10.187 -6.327 0.000) 11.991 3.854 ( -11.245 -10.466 0.000) 15.362 3.943 ( -1.291 8.234 0.000) 8.335 4.003 ( -12.116 22.345 0.000) 25.418 4.098 ( 5.979 6.885 0.000) 9.119 4.448 ( 5.975 10.833 0.000) 12.372 4.513 ( 8.730 -2.887 -0.000) 9.196 4.657 ( 10.833 7.629 -0.000) 13.250 4.772 ( 10.470 6.296 -0.000) 12.217 4.905 ( -11.041 -5.079 0.000) 12.153 5.009 ( 1.843 -7.362 -0.000) 7.589 5.029 ( -4.951 8.880 0.000) 10.167 5.223 ( 1.417 -7.474 -0.000) 7.607 5.350 ( -2.860 4.706 0.000) 5.507 5.566 ( 1.087 -13.894 -0.000) 13.937 5.728 ( -1.821 -2.842 -0.000) 3.375 5.802 ( 3.244 3.789 0.000) 4.988 5.931 ( 8.554 -2.494 -0.000) 8.910 5.969 ( 2.488 -3.101 -0.000) 3.975 5.988 ( -11.530 -3.200 0.000) 11.965 6.114 ( 4.080 0.807 -0.000) 4.159 6.146 ( 0.360 1.075 0.000) 1.134 6.280 ( -8.367 2.962 0.000) 8.876 6.361 ( -0.976 3.920 0.000) 4.040 8.290 ( -10.391 -6.850 0.000) 12.446 8.303 ( 3.277 -6.709 -0.000) 7.466 8.705 ( -0.073 0.937 0.000) 0.940 8.747 ( -14.227 1.079 0.000) 14.267 8.850 ( -7.074 -8.074 -0.000) 10.734 8.949 ( -8.992 -5.788 0.000) 10.694 8.999 ( -7.882 -2.014 0.000) 8.136 9.146 ( -2.170 -1.876 0.000) 2.868 9.191 ( -1.046 1.171 0.000) 1.570 9.244 ( -3.813 -13.553 -0.000) 14.079 9.330 ( -0.904 3.140 0.000) 3.267 9.360 ( -2.912 -3.994 -0.000) 4.943 9.612 ( -13.001 2.226 0.000) 13.190 9.685 ( 0.303 -6.473 -0.000) 6.480 9.783 ( -0.055 7.242 0.000) 7.242 9.829 ( -3.284 -6.625 -0.000) 7.394 9.927 ( 3.753 0.136 -0.000) 3.756 9.935 ( 3.800 -6.167 -0.000) 7.244 10.206 ( 0.923 3.048 0.000) 3.185 10.218 ( -3.121 -6.527 -0.000) 7.235 10.344 ( 8.227 0.037 -0.000) 8.227 10.533 ( 8.320 6.944 -0.000) 10.837 10.554 ( -0.133 -5.033 -0.000) 5.034 10.581 ( -11.123 14.552 0.000) 18.316 10.615 ( 10.777 4.395 -0.000) 11.638 10.709 ( 2.264 2.275 0.000) 3.210 10.975 ( 2.780 -3.850 -0.000) 4.749 11.007 ( -3.684 1.227 0.000) 3.883 11.099 ( 6.780 -0.451 -0.000) 6.795 11.129 ( 2.851 0.675 -0.000) 2.930 11.166 ( 1.275 0.428 -0.000) 1.344 11.187 ( 4.414 1.014 -0.000) 4.529 11.374 ( 5.018 1.978 -0.000) 5.394 11.457 ( -0.463 4.237 0.000) 4.262 11.546 ( 7.673 0.905 -0.000) 7.726 11.588 ( -4.525 10.330 0.000) 11.278 11.615 ( 0.062 -0.848 -0.000) 0.850 11.732 ( 4.426 6.368 0.000) 7.755 11.737 ( -5.616 -4.981 0.000) 7.507 11.896 ( 3.044 -1.519 -0.000) 3.402 11.957 ( 4.399 -3.680 -0.000) 5.735 12.031 ( 1.062 0.326 -0.000) 1.111 12.106 ( 0.215 1.715 0.000) 1.728 12.186 ( -4.786 7.483 0.000) 8.882 12.709 ( -8.603 -6.271 0.000) 10.646 12.797 ( 0.492 -2.837 -0.000) 2.879 13.403 ( 2.220 1.491 -0.000) 2.674 13.453 ( 5.129 3.307 -0.000) 6.103 13.545 ( -3.225 -0.072 0.000) 3.225 13.621 ( -1.005 -4.989 -0.000) 5.089 13.697 ( 8.700 3.313 -0.000) 9.310 13.817 ( 2.021 3.534 0.000) 4.071 13.866 ( -6.609 -2.454 0.000) 7.050 13.989 ( 2.896 -2.278 -0.000) 3.685 14.005 ( -3.681 -0.170 0.000) 3.685 14.095 ( 0.004 3.824 0.000) 3.824 15.153 ( 7.315 -4.335 -0.000) 8.503 15.273 ( -4.799 5.559 0.000) 7.343 15.469 ( -6.274 -6.240 0.000) 8.849 15.990 ( 9.791 9.686 -0.000) 13.773 16.220 ( 9.434 -5.535 -0.000) 10.938 16.396 ( 0.669 6.161 0.000) 6.197 16.582 ( 0.833 -2.543 -0.000) 2.676 16.671 ( -0.796 1.340 0.000) 1.558 16.850 ( -3.696 -4.006 -0.000) 5.451 16.875 ( -6.123 -0.931 0.000) 6.193 16.966 ( 1.185 -2.184 -0.000) 2.485 17.088 ( -2.240 1.870 0.000) 2.918 17.186 ( -5.749 -4.531 0.000) 7.320 17.453 ( 4.658 6.003 0.000) 7.598 17.661 ( 5.254 -0.673 -0.000) 5.297 17.693 ( -0.271 2.916 0.000) 2.929 ======================= Grid point 86 (17/24) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 23.191 -5.269 5.948) 24.514 1.638 ( 23.342 -7.331 6.141) 25.225 2.257 ( -3.078 5.348 -6.992) 9.326 2.322 ( -3.367 10.463 -5.377) 12.236 2.476 ( -10.244 10.906 -5.248) 15.857 2.507 ( -1.153 4.228 -2.801) 5.201 2.549 ( -9.313 2.576 -13.063) 16.248 2.605 ( -6.539 0.316 -3.368) 7.362 2.692 ( -3.801 -3.528 4.938) 7.161 2.828 ( 17.018 -3.334 6.234) 18.429 2.884 ( 4.329 -4.836 3.603) 7.424 2.948 ( -2.756 -4.236 -0.762) 5.110 3.029 ( -3.157 -4.745 4.065) 7.000 3.094 ( -0.065 -2.203 8.497) 8.778 3.120 ( 2.062 -8.998 10.687) 14.122 3.170 ( -8.918 -4.062 4.549) 10.804 3.337 ( 0.923 -1.547 -0.358) 1.836 3.430 ( -5.240 0.033 1.198) 5.375 3.531 ( 5.113 1.294 -1.609) 5.514 3.596 ( -1.974 -2.964 -0.430) 3.587 3.622 ( 2.187 1.149 0.934) 2.641 3.663 ( -4.109 -3.486 2.670) 6.014 3.679 ( -6.900 -0.129 4.132) 8.044 3.730 ( -2.096 -5.337 4.181) 7.096 3.772 ( -4.197 -4.605 3.010) 6.920 3.790 ( 0.169 2.718 -4.511) 5.269 4.020 ( 1.259 8.046 -5.910) 10.063 4.165 ( 3.749 4.236 -2.895) 6.355 4.321 ( -1.641 -8.534 -15.171) 17.484 4.403 ( -10.286 24.441 7.435) 27.540 4.558 ( -1.972 0.475 -12.353) 12.518 4.621 ( 8.710 6.147 -6.062) 12.263 4.746 ( 10.521 4.904 -0.545) 11.621 4.863 ( 4.998 2.435 -3.145) 6.387 4.995 ( 6.306 -2.988 -8.784) 11.218 5.126 ( -2.597 1.083 3.982) 4.876 5.194 ( -3.977 -3.906 16.036) 16.978 5.359 ( -2.616 -10.669 -2.162) 11.196 5.465 ( -3.072 0.843 5.971) 6.767 5.690 ( 1.996 -1.637 0.939) 2.747 5.825 ( 4.825 -3.175 -2.254) 6.200 5.889 ( -0.502 -1.543 4.064) 4.377 5.949 ( 7.067 -1.642 0.162) 7.257 5.994 ( -9.433 0.480 4.568) 10.492 6.100 ( 0.164 3.032 -3.646) 4.745 6.184 ( 7.606 -1.761 1.906) 8.036 6.285 ( -10.117 2.066 -3.712) 10.973 6.397 ( -3.992 2.099 -1.552) 4.770 8.198 ( -4.605 -7.659 3.506) 9.600 8.301 ( -0.278 -4.951 9.924) 11.094 8.708 ( -14.624 -1.735 -4.105) 15.288 8.768 ( -8.663 -1.846 1.898) 9.058 8.795 ( -7.523 2.413 5.236) 9.478 8.906 ( -13.754 -2.983 2.725) 14.335 8.989 ( -4.587 -2.145 2.191) 5.518 9.068 ( -3.663 -8.963 0.060) 9.683 9.156 ( -0.586 0.624 2.447) 2.593 9.216 ( -1.049 -2.129 2.706) 3.599 9.341 ( -7.501 4.035 -0.229) 8.520 9.465 ( -5.900 1.303 6.451) 8.839 9.564 ( -1.442 -5.317 -2.637) 6.108 9.635 ( -6.208 -0.862 -0.119) 6.269 9.716 ( -1.458 0.135 -1.145) 1.859 9.871 ( -1.305 -0.332 1.178) 1.789 9.913 ( 3.329 -3.468 6.197) 7.843 9.965 ( 1.730 4.888 -0.841) 5.253 10.113 ( 1.216 -4.991 0.923) 5.219 10.271 ( 6.152 -4.554 -1.062) 7.727 10.328 ( -4.198 1.246 4.304) 6.140 10.498 ( 3.293 0.342 -1.885) 3.809 10.531 ( 9.660 -1.931 -4.959) 11.029 10.610 ( 7.028 3.903 -2.740) 8.493 10.697 ( -8.388 1.415 -2.743) 8.938 10.795 ( 1.938 2.115 2.785) 3.998 10.917 ( 4.669 4.132 -2.635) 6.769 11.034 ( -1.536 3.359 -3.569) 5.136 11.082 ( 1.235 0.939 -1.702) 2.303 11.124 ( 6.580 0.003 -1.566) 6.763 11.193 ( 3.877 3.140 -2.110) 5.416 11.232 ( 4.926 0.407 7.432) 8.925 11.368 ( 1.336 -0.759 -3.661) 3.971 11.501 ( 8.407 0.890 -6.260) 10.519 11.538 ( 0.226 2.429 3.573) 4.327 11.584 ( -1.620 -1.233 -1.973) 2.835 11.676 ( -1.345 -1.095 -1.126) 2.068 11.724 ( 0.353 4.152 0.702) 4.226 11.793 ( 2.730 -1.491 -6.416) 7.131 11.863 ( 2.855 5.898 1.497) 6.721 11.912 ( 3.014 -1.891 0.448) 3.586 12.028 ( 6.648 -1.718 1.253) 6.980 12.111 ( -5.238 2.260 -3.014) 6.452 12.254 ( -3.951 6.203 -5.031) 8.911 12.641 ( -7.914 -6.021 3.763) 10.632 12.805 ( -1.785 -1.251 4.113) 4.654 13.416 ( 2.201 2.599 -0.660) 3.469 13.445 ( 4.223 2.540 -4.881) 6.936 13.529 ( 2.598 -4.243 0.232) 4.980 13.610 ( -3.737 -0.522 3.823) 5.372 13.738 ( 8.688 1.453 0.124) 8.809 13.849 ( 0.187 1.928 -1.681) 2.565 13.861 ( -6.138 0.151 0.638) 6.173 13.944 ( 1.742 -2.776 -0.110) 3.279 14.010 ( -1.277 -0.364 1.004) 1.664 14.124 ( -1.035 2.326 -2.240) 3.391 15.115 ( 7.039 -3.045 1.926) 7.907 15.342 ( -4.719 1.648 0.031) 4.998 15.415 ( -6.650 -0.879 1.433) 6.859 16.017 ( 12.033 2.886 -6.900) 14.168 16.215 ( 10.878 -2.021 5.773) 12.480 16.477 ( 1.442 2.596 -3.753) 4.785 16.536 ( 0.509 2.256 -0.258) 2.327 16.665 ( -0.089 -2.225 -0.130) 2.230 16.812 ( -3.869 -2.644 1.664) 4.973 16.867 ( -6.890 -0.550 0.565) 6.935 16.976 ( 0.611 -0.299 3.832) 3.892 17.079 ( -3.592 -0.211 -2.752) 4.530 17.167 ( -7.207 -1.591 3.107) 8.007 17.505 ( 6.269 2.132 -3.259) 7.380 17.624 ( 4.052 1.675 -2.412) 5.004 17.733 ( 1.309 1.368 0.027) 1.894 ======================= Grid point 87 (18/24) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 19.673 -0.000 9.117) 21.682 1.718 ( 20.427 -0.000 12.878) 24.147 2.079 ( -3.543 -0.000 -15.554) 15.952 2.275 ( -13.976 -0.000 -20.867) 25.115 2.431 ( -3.117 0.000 -2.180) 3.803 2.448 ( 0.056 -0.000 -1.408) 1.409 2.642 ( -2.112 0.000 6.347) 6.689 2.684 ( -5.989 0.000 2.206) 6.382 2.692 ( -4.564 0.000 3.079) 5.506 2.870 ( -1.547 0.000 4.209) 4.484 2.904 ( -2.293 0.000 -1.799) 2.914 2.917 ( 17.477 -0.000 6.952) 18.809 3.036 ( -5.202 0.000 4.748) 7.043 3.112 ( -5.613 0.000 -0.012) 5.613 3.170 ( 10.551 -0.000 6.973) 12.647 3.178 ( -4.219 0.000 -1.469) 4.467 3.390 ( 2.658 0.000 12.025) 12.315 3.454 ( -9.208 0.000 2.320) 9.496 3.523 ( 8.585 -0.000 -0.200) 8.588 3.588 ( 4.773 -0.000 -0.231) 4.779 3.656 ( -4.019 -0.000 -4.024) 5.687 3.664 ( -0.759 0.000 3.362) 3.446 3.705 ( 8.249 -0.000 0.290) 8.254 3.766 ( -5.257 0.000 1.691) 5.523 3.816 ( -10.409 0.000 6.166) 12.098 3.822 ( -15.032 0.000 12.920) 19.821 3.944 ( -11.750 -0.000 -22.276) 25.185 3.990 ( 0.108 -0.000 -8.887) 8.888 4.108 ( 5.686 -0.000 -8.620) 10.327 4.396 ( 7.879 -0.000 -6.895) 10.470 4.636 ( 3.012 -0.000 -10.968) 11.374 4.683 ( 9.877 -0.000 -5.433) 11.273 4.732 ( 10.881 -0.000 2.744) 11.222 4.834 ( -3.738 0.000 -0.752) 3.813 4.907 ( -1.843 0.000 6.729) 6.977 5.184 ( -7.892 0.000 -7.148) 10.648 5.243 ( 2.868 0.000 5.299) 6.026 5.293 ( -2.899 0.000 1.731) 3.376 5.600 ( 0.436 0.000 14.685) 14.691 5.728 ( 5.047 -0.000 1.305) 5.213 5.745 ( -3.705 0.000 -2.632) 4.545 5.922 ( 9.674 -0.000 -1.163) 9.743 5.950 ( -0.753 0.000 5.546) 5.597 6.070 ( -12.282 0.000 2.123) 12.464 6.120 ( 4.720 -0.000 -2.014) 5.132 6.141 ( 3.669 -0.000 2.751) 4.586 6.239 ( -6.450 0.000 -5.581) 8.529 6.374 ( -2.585 -0.000 -3.462) 4.321 8.215 ( -2.215 0.000 7.242) 7.573 8.400 ( -4.526 0.000 7.156) 8.467 8.648 ( -6.504 0.000 -0.904) 6.567 8.759 ( -7.708 0.000 0.313) 7.714 8.925 ( -13.521 0.000 3.620) 13.997 8.941 ( -9.765 0.000 6.955) 11.989 8.990 ( -3.668 0.000 0.730) 3.740 9.045 ( 2.311 0.000 7.211) 7.572 9.214 ( 2.844 -0.000 1.676) 3.301 9.218 ( -3.484 0.000 3.356) 4.838 9.406 ( -6.562 0.000 3.019) 7.223 9.460 ( -11.829 0.000 1.925) 11.985 9.491 ( -0.932 -0.000 -0.997) 1.365 9.726 ( -0.373 -0.000 -1.562) 1.605 9.763 ( -5.608 0.000 8.924) 10.540 9.828 ( -2.990 0.000 -2.642) 3.990 9.918 ( 2.456 0.000 3.012) 3.887 10.027 ( -3.931 0.000 1.434) 4.185 10.175 ( 7.965 -0.000 -4.651) 9.223 10.186 ( 8.393 0.000 12.621) 15.157 10.336 ( 0.895 -0.000 -4.584) 4.670 10.406 ( 3.299 -0.000 -5.978) 6.828 10.547 ( 5.848 -0.000 -4.657) 7.476 10.636 ( 4.022 0.000 6.520) 7.661 10.636 ( -2.997 -0.000 -4.206) 5.165 10.730 ( -0.105 -0.000 -11.944) 11.944 10.997 ( 2.232 -0.000 -3.849) 4.449 11.017 ( 4.185 0.000 9.013) 9.937 11.068 ( -3.009 0.000 -1.974) 3.599 11.102 ( 5.695 -0.000 -1.538) 5.899 11.211 ( -0.808 -0.000 -1.501) 1.705 11.264 ( -0.163 -0.000 -7.554) 7.556 11.345 ( 11.375 -0.000 7.080) 13.399 11.428 ( 3.429 -0.000 -4.102) 5.346 11.497 ( -3.425 -0.000 -7.476) 8.223 11.594 ( 0.916 -0.000 0.916) 1.296 11.635 ( 2.245 -0.000 -5.359) 5.810 11.721 ( 3.710 -0.000 -3.299) 4.965 11.732 ( -3.344 0.000 2.488) 4.168 11.928 ( 0.325 -0.000 -0.059) 0.331 11.938 ( 4.679 -0.000 3.410) 5.790 12.041 ( 4.237 -0.000 2.367) 4.853 12.081 ( -3.497 -0.000 -3.573) 5.000 12.204 ( -3.429 -0.000 -7.592) 8.331 12.678 ( -5.616 0.000 7.194) 9.127 12.839 ( -3.504 0.000 1.731) 3.908 13.408 ( 3.210 -0.000 -3.184) 4.521 13.456 ( 4.481 -0.000 -3.138) 5.470 13.486 ( 0.421 0.000 3.919) 3.941 13.656 ( -3.707 0.000 3.097) 4.830 13.726 ( 6.518 -0.000 -3.238) 7.278 13.805 ( 3.243 -0.000 -4.595) 5.624 13.877 ( -7.566 0.000 2.252) 7.894 13.954 ( 0.685 0.000 3.257) 3.328 14.015 ( 0.779 -0.000 -0.184) 0.801 14.099 ( -0.922 -0.000 -3.370) 3.494 15.131 ( 6.757 -0.000 3.765) 7.735 15.300 ( -4.474 -0.000 -5.227) 6.880 15.482 ( -7.996 0.000 6.290) 10.173 15.942 ( 13.126 -0.000 -7.157) 14.950 16.272 ( 9.439 -0.000 4.244) 10.349 16.379 ( -1.148 -0.000 -7.341) 7.430 16.614 ( 4.206 -0.000 1.884) 4.609 16.627 ( -3.572 0.000 -0.042) 3.572 16.832 ( -2.548 0.000 3.666) 4.465 16.879 ( -6.125 0.000 1.690) 6.354 17.030 ( 1.374 0.000 3.237) 3.516 17.035 ( -3.566 0.000 -3.008) 4.665 17.205 ( -7.138 0.000 3.807) 8.090 17.437 ( 6.451 -0.000 -5.825) 8.692 17.639 ( 4.294 -0.000 0.335) 4.307 17.721 ( 0.113 -0.000 -2.870) 2.872 ======================= Grid point 92 (19/24) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 8.054 4.756 1.874) 9.539 1.951 ( 3.296 9.172 3.972) 10.524 2.098 ( 4.593 4.228 -2.515) 6.731 2.143 ( 7.383 3.690 1.903) 8.470 2.307 ( -0.053 -1.773 -9.337) 9.503 2.416 ( -1.593 1.722 -9.115) 9.412 2.501 ( -2.017 -0.890 -7.684) 7.994 2.516 ( -1.001 -1.668 -10.198) 10.382 2.711 ( -6.132 -6.346 7.864) 11.820 2.865 ( -2.181 -1.674 3.606) 4.535 2.922 ( -4.688 -3.958 1.211) 6.253 2.978 ( -3.713 -3.424 2.787) 5.768 3.064 ( -6.519 -2.095 10.550) 12.577 3.099 ( -1.957 -5.372 7.380) 9.336 3.113 ( -3.009 -9.001 5.804) 11.125 3.343 ( -2.878 -4.426 4.066) 6.664 3.413 ( -7.283 3.219 0.053) 7.963 3.441 ( -1.757 -3.891 -0.327) 4.281 3.572 ( 3.568 0.872 2.786) 4.610 3.611 ( -6.124 -0.942 6.569) 9.030 3.641 ( -0.832 -2.463 0.195) 2.607 3.661 ( -7.317 -7.899 2.912) 11.154 3.689 ( 0.724 1.914 0.334) 2.074 3.700 ( 5.296 -4.181 0.006) 6.747 3.768 ( 11.361 0.968 -1.171) 11.462 3.795 ( 0.139 12.434 -1.705) 12.551 3.953 ( 1.431 10.602 1.634) 10.822 4.004 ( 8.675 2.480 0.754) 9.054 4.154 ( 4.123 4.286 -2.932) 6.631 4.368 ( -8.689 -10.855 -25.348) 28.911 4.525 ( 5.593 7.602 -0.561) 9.455 4.698 ( 5.811 5.357 -2.082) 8.173 4.801 ( 6.004 3.774 -3.875) 8.082 4.904 ( 7.698 5.289 -5.172) 10.676 4.945 ( 2.270 9.824 0.054) 10.083 5.140 ( -0.095 -1.997 -7.347) 7.614 5.226 ( 0.709 -4.376 13.953) 14.641 5.381 ( -6.733 0.933 8.527) 10.905 5.543 ( -2.892 -12.200 -3.455) 13.006 5.630 ( -10.601 -4.683 2.893) 11.944 5.833 ( -1.851 -0.076 6.221) 6.491 5.902 ( -3.072 -4.434 -0.444) 5.412 5.998 ( -0.242 -1.573 4.037) 4.339 6.013 ( 4.867 4.561 -3.922) 7.737 6.099 ( -3.340 -4.318 -0.813) 5.519 6.125 ( 1.447 3.152 -5.002) 6.087 6.271 ( 2.363 2.779 3.544) 5.086 6.349 ( 0.284 0.022 -1.928) 1.949 8.212 ( -7.109 -5.537 5.641) 10.631 8.393 ( -0.801 -4.922 8.457) 9.818 8.554 ( -10.652 -6.385 -0.893) 12.451 8.707 ( -3.328 -3.933 4.514) 6.850 8.769 ( -6.912 -9.458 1.454) 11.804 8.815 ( -7.823 -6.861 0.835) 10.438 8.992 ( -0.960 -2.568 6.560) 7.110 9.091 ( -7.376 0.448 1.141) 7.477 9.153 ( -2.364 -6.179 -1.225) 6.728 9.237 ( -4.300 -6.438 4.968) 9.199 9.261 ( -3.602 -3.876 -0.136) 5.293 9.390 ( -4.638 -6.214 6.179) 9.915 9.547 ( 0.365 2.284 3.898) 4.532 9.655 ( -0.367 -2.864 -5.189) 5.939 9.687 ( -4.252 -1.093 -5.527) 7.059 9.845 ( 2.207 3.372 4.800) 6.267 9.941 ( 3.022 -0.693 -4.805) 5.719 10.021 ( -1.459 -1.063 8.069) 8.268 10.159 ( -8.545 -7.405 0.386) 11.313 10.274 ( 3.972 -0.217 6.290) 7.442 10.402 ( -6.627 3.233 -2.128) 7.675 10.437 ( 2.355 0.505 -1.589) 2.885 10.570 ( 5.081 1.266 0.685) 5.281 10.615 ( 3.497 5.157 -2.995) 6.914 10.651 ( 3.816 4.420 -6.071) 8.423 10.804 ( 3.556 3.586 -0.095) 5.051 10.942 ( 5.175 1.200 -2.169) 5.738 11.019 ( 0.757 -3.011 -0.147) 3.108 11.038 ( -2.725 3.442 -4.960) 6.624 11.183 ( 1.651 3.713 1.989) 4.524 11.200 ( 4.011 4.279 -3.600) 6.881 11.256 ( 2.398 -2.383 -1.321) 3.630 11.449 ( 3.231 5.625 0.672) 6.522 11.498 ( 3.565 -0.147 1.875) 4.031 11.543 ( 2.399 6.743 -2.255) 7.504 11.623 ( -2.500 4.246 0.503) 4.953 11.655 ( 8.512 -1.074 -1.921) 8.792 11.672 ( -0.012 1.045 0.030) 1.045 11.777 ( 1.964 4.203 -3.187) 5.629 11.891 ( 2.489 0.031 -3.474) 4.274 11.947 ( -0.714 0.868 -4.883) 5.011 12.031 ( 0.565 -0.146 0.216) 0.622 12.118 ( 1.851 4.157 -0.753) 4.612 12.164 ( 2.662 0.637 -1.737) 3.241 12.622 ( -7.729 -7.046 4.276) 11.299 12.812 ( -1.967 -2.842 2.531) 4.283 13.421 ( 3.072 2.067 -2.016) 4.216 13.443 ( 1.877 3.152 -4.704) 5.965 13.561 ( -0.545 1.106 3.935) 4.124 13.612 ( -1.315 -2.825 -0.210) 3.123 13.798 ( -4.347 -4.390 1.738) 6.418 13.803 ( 4.682 3.370 0.181) 5.772 13.840 ( 2.439 2.863 -1.710) 4.131 13.965 ( -1.715 -0.283 0.584) 1.833 14.030 ( 1.397 0.510 0.967) 1.774 14.080 ( 0.349 0.547 -2.178) 2.273 15.234 ( -2.614 3.806 2.546) 5.272 15.254 ( 3.644 -3.138 2.301) 5.331 15.375 ( -5.336 -5.311 -1.826) 7.747 16.067 ( 8.525 9.790 -5.560) 14.122 16.380 ( 8.643 -2.133 3.520) 9.573 16.399 ( -2.252 7.773 1.801) 8.290 16.532 ( -1.897 -2.694 -5.862) 6.725 16.682 ( 0.871 1.788 1.176) 2.310 16.807 ( -4.107 -2.814 1.239) 5.131 16.812 ( -3.150 -4.130 1.222) 5.336 17.002 ( 1.153 -2.264 2.117) 3.307 17.038 ( -3.321 -0.016 -0.557) 3.367 17.128 ( -5.151 -5.772 2.316) 8.075 17.532 ( 6.138 6.501 0.305) 8.946 17.633 ( 1.599 1.860 -6.536) 6.981 17.740 ( 2.375 1.879 0.287) 3.042 ======================= Grid point 137 (20/24) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 26.366 -0.000 -0.000) 26.366 1.537 ( 26.175 -0.000 -0.000) 26.175 2.355 ( -2.730 0.000 0.000) 2.730 2.499 ( -3.326 0.000 0.000) 3.326 2.546 ( -1.750 0.000 0.000) 1.750 2.561 ( -3.798 0.000 0.000) 3.798 2.611 ( -4.938 0.000 0.000) 4.938 2.633 ( -15.955 0.000 0.000) 15.955 2.665 ( -11.005 0.000 0.000) 11.005 2.792 ( 44.559 -0.000 -0.000) 44.559 2.829 ( -3.686 0.000 0.000) 3.686 2.883 ( -2.149 0.000 0.000) 2.149 2.917 ( -0.934 0.000 0.000) 0.934 2.993 ( -4.985 0.000 0.000) 4.985 3.063 ( -11.012 0.000 0.000) 11.012 3.085 ( -11.575 0.000 0.000) 11.575 3.343 ( 0.189 -0.000 -0.000) 0.189 3.435 ( -11.509 0.000 0.000) 11.509 3.557 ( 0.895 -0.000 -0.000) 0.895 3.564 ( -0.532 0.000 0.000) 0.532 3.570 ( -14.498 0.000 0.000) 14.498 3.619 ( -3.187 0.000 0.000) 3.187 3.658 ( -3.436 0.000 0.000) 3.436 3.682 ( -0.602 0.000 0.000) 0.602 3.716 ( 16.817 -0.000 -0.000) 16.817 3.854 ( 1.946 -0.000 -0.000) 1.946 4.150 ( 2.127 -0.000 -0.000) 2.127 4.196 ( 4.042 -0.000 -0.000) 4.042 4.339 ( 7.580 -0.000 -0.000) 7.580 4.592 ( 3.127 -0.000 -0.000) 3.127 4.725 ( -10.636 0.000 0.000) 10.636 4.774 ( 7.352 -0.000 -0.000) 7.352 4.794 ( -9.779 0.000 0.000) 9.779 4.882 ( -2.340 0.000 0.000) 2.340 4.895 ( 2.636 -0.000 -0.000) 2.636 5.016 ( 1.651 -0.000 -0.000) 1.651 5.028 ( 10.681 -0.000 -0.000) 10.681 5.336 ( -4.435 0.000 0.000) 4.435 5.488 ( -4.033 0.000 0.000) 4.033 5.636 ( 4.771 -0.000 -0.000) 4.771 5.802 ( 3.635 -0.000 -0.000) 3.635 5.874 ( 1.962 -0.000 -0.000) 1.962 5.940 ( 7.936 -0.000 -0.000) 7.936 5.946 ( -16.757 0.000 0.000) 16.757 6.157 ( 4.681 -0.000 -0.000) 4.681 6.160 ( 9.256 -0.000 -0.000) 9.256 6.322 ( -11.385 0.000 0.000) 11.385 6.424 ( -5.816 0.000 0.000) 5.816 8.115 ( -3.892 0.000 0.000) 3.892 8.192 ( 0.675 -0.000 -0.000) 0.675 8.726 ( -10.079 0.000 0.000) 10.079 8.729 ( -18.189 0.000 0.000) 18.189 8.796 ( -10.397 0.000 0.000) 10.397 8.842 ( -13.580 0.000 0.000) 13.580 8.965 ( -7.492 0.000 0.000) 7.492 8.995 ( -4.441 0.000 0.000) 4.441 9.152 ( -2.005 0.000 0.000) 2.005 9.194 ( -0.120 0.000 0.000) 0.120 9.424 ( -11.074 0.000 0.000) 11.074 9.442 ( -3.693 0.000 0.000) 3.693 9.509 ( -3.340 0.000 0.000) 3.340 9.636 ( 4.151 -0.000 -0.000) 4.151 9.699 ( -4.621 0.000 0.000) 4.621 9.825 ( 0.243 -0.000 -0.000) 0.243 9.843 ( 5.932 -0.000 -0.000) 5.932 10.022 ( -2.087 0.000 0.000) 2.087 10.120 ( -9.900 0.000 0.000) 9.900 10.245 ( -2.356 0.000 0.000) 2.356 10.250 ( 7.617 -0.000 -0.000) 7.617 10.493 ( 12.411 -0.000 -0.000) 12.411 10.615 ( 5.558 -0.000 -0.000) 5.558 10.660 ( 7.477 -0.000 -0.000) 7.477 10.666 ( 3.894 -0.000 -0.000) 3.894 10.791 ( -11.459 0.000 0.000) 11.459 10.980 ( 2.888 -0.000 -0.000) 2.888 11.094 ( 9.748 -0.000 -0.000) 9.748 11.102 ( -1.548 0.000 0.000) 1.548 11.131 ( 5.166 -0.000 -0.000) 5.166 11.174 ( 0.424 -0.000 -0.000) 0.424 11.243 ( 2.722 -0.000 -0.000) 2.722 11.379 ( 0.807 -0.000 -0.000) 0.807 11.526 ( 0.195 -0.000 -0.000) 0.195 11.546 ( 7.206 -0.000 -0.000) 7.206 11.598 ( 2.008 -0.000 -0.000) 2.008 11.685 ( -0.179 0.000 0.000) 0.179 11.788 ( 2.633 -0.000 -0.000) 2.633 11.808 ( 2.262 -0.000 -0.000) 2.262 11.876 ( 4.307 -0.000 -0.000) 4.307 11.913 ( 5.019 -0.000 -0.000) 5.019 11.988 ( 7.972 -0.000 -0.000) 7.972 12.144 ( -6.566 0.000 0.000) 6.566 12.356 ( -6.711 0.000 0.000) 6.711 12.557 ( -8.374 0.000 0.000) 8.374 12.761 ( -1.232 0.000 0.000) 1.232 13.428 ( 0.289 -0.000 -0.000) 0.289 13.499 ( 4.858 -0.000 -0.000) 4.858 13.503 ( 5.441 -0.000 -0.000) 5.441 13.569 ( -5.517 0.000 0.000) 5.517 13.753 ( 10.002 -0.000 -0.000) 10.002 13.853 ( -8.847 0.000 0.000) 8.847 13.905 ( 1.370 -0.000 -0.000) 1.370 13.910 ( 4.017 -0.000 -0.000) 4.017 13.995 ( -2.883 0.000 0.000) 2.883 14.159 ( -0.865 0.000 0.000) 0.865 15.081 ( 6.893 -0.000 -0.000) 6.893 15.361 ( -5.477 0.000 0.000) 5.477 15.392 ( -6.113 0.000 0.000) 6.113 16.110 ( 12.213 -0.000 -0.000) 12.213 16.128 ( 12.973 -0.000 -0.000) 12.973 16.544 ( 0.685 -0.000 -0.000) 0.685 16.582 ( 5.831 -0.000 -0.000) 5.831 16.617 ( -4.128 0.000 0.000) 4.128 16.778 ( -4.000 0.000 0.000) 4.000 16.860 ( -7.540 0.000 0.000) 7.540 16.938 ( 0.424 -0.000 -0.000) 0.424 17.110 ( -4.144 0.000 0.000) 4.144 17.121 ( -8.447 0.000 0.000) 8.447 17.560 ( 6.954 -0.000 -0.000) 6.954 17.640 ( 5.169 -0.000 -0.000) 5.169 17.740 ( 0.919 -0.000 -0.000) 0.919 ======================= Grid point 144 (21/24) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 22.313 -2.716 -0.000) 22.477 1.912 ( 21.514 -5.382 -0.000) 22.177 2.244 ( -2.849 12.559 0.000) 12.878 2.318 ( -10.597 14.098 0.000) 17.637 2.362 ( -2.663 0.919 0.000) 2.817 2.491 ( -2.426 2.955 0.000) 3.823 2.541 ( -7.069 -3.623 0.000) 7.943 2.566 ( -6.734 -3.385 0.000) 7.537 2.607 ( -5.453 -3.761 0.000) 6.624 2.814 ( 0.159 -1.147 -0.000) 1.158 2.872 ( -4.399 -1.625 0.000) 4.690 2.927 ( -3.119 -4.226 -0.000) 5.253 2.931 ( -7.799 -2.612 0.000) 8.225 2.954 ( -3.031 -3.272 -0.000) 4.460 2.976 ( -5.465 -4.867 0.000) 7.319 3.266 ( -5.667 -1.280 0.000) 5.809 3.353 ( -7.042 -6.751 0.000) 9.755 3.373 ( 9.694 -11.291 -0.000) 14.881 3.444 ( -12.604 -0.119 0.000) 12.605 3.480 ( -13.093 -7.788 0.000) 15.234 3.552 ( 13.728 -6.644 -0.000) 15.252 3.659 ( 9.475 1.770 -0.000) 9.639 3.713 ( 8.038 3.228 -0.000) 8.662 3.760 ( 11.393 6.302 -0.000) 13.020 3.854 ( 2.818 4.377 0.000) 5.206 3.939 ( 12.846 0.695 -0.000) 12.864 4.094 ( 1.547 10.059 0.000) 10.177 4.203 ( -3.618 15.517 0.000) 15.933 4.231 ( -2.538 15.264 0.000) 15.473 4.478 ( 2.822 -7.425 -0.000) 7.943 4.688 ( 1.297 10.654 0.000) 10.733 4.690 ( -7.851 -3.571 0.000) 8.625 4.825 ( 2.596 -6.418 -0.000) 6.923 4.880 ( 0.645 -1.395 -0.000) 1.537 5.054 ( 9.853 -2.961 -0.000) 10.288 5.083 ( 2.277 4.583 0.000) 5.118 5.156 ( 3.588 -2.770 -0.000) 4.533 5.331 ( -0.497 -7.456 -0.000) 7.473 5.391 ( -5.532 -0.104 0.000) 5.533 5.617 ( -17.420 1.952 0.000) 17.529 5.756 ( -2.675 -5.387 -0.000) 6.014 5.865 ( -3.002 -0.866 0.000) 3.125 5.894 ( 1.914 -6.170 -0.000) 6.460 6.026 ( 2.301 -2.146 -0.000) 3.147 6.144 ( -6.924 4.543 0.000) 8.281 6.229 ( 5.738 3.318 -0.000) 6.628 6.258 ( 3.969 1.240 -0.000) 4.159 6.367 ( -1.378 0.117 0.000) 1.383 8.107 ( -4.202 -4.512 -0.000) 6.165 8.251 ( 2.079 -5.384 -0.000) 5.772 8.508 ( -16.160 -2.484 0.000) 16.350 8.642 ( -8.075 -0.888 0.000) 8.123 8.645 ( -7.518 -5.778 0.000) 9.482 8.711 ( -11.475 -5.465 0.000) 12.710 8.910 ( -2.360 -1.433 0.000) 2.761 9.015 ( -4.093 -10.295 -0.000) 11.079 9.101 ( -8.778 1.510 0.000) 8.907 9.181 ( -0.954 -2.184 -0.000) 2.383 9.246 ( -3.252 2.627 0.000) 4.181 9.358 ( -3.098 3.745 0.000) 4.860 9.528 ( -0.719 -2.953 -0.000) 3.039 9.661 ( 1.731 -1.648 -0.000) 2.390 9.734 ( -1.099 -1.786 -0.000) 2.097 9.806 ( -1.198 3.113 0.000) 3.336 9.937 ( 4.066 -2.218 -0.000) 4.631 9.992 ( -0.097 1.467 0.000) 1.470 10.025 ( -8.619 -7.821 0.000) 11.638 10.211 ( -0.858 -1.032 -0.000) 1.342 10.340 ( -1.697 -9.126 -0.000) 9.282 10.497 ( -16.965 3.672 0.000) 17.358 10.612 ( 10.487 5.493 -0.000) 11.838 10.718 ( 6.315 3.971 -0.000) 7.460 10.778 ( 11.574 -2.398 -0.000) 11.819 10.794 ( 4.067 3.641 -0.000) 5.459 10.983 ( 0.479 0.851 0.000) 0.976 10.986 ( -3.475 2.954 0.000) 4.560 11.139 ( -2.554 3.342 0.000) 4.206 11.164 ( -0.505 -2.175 -0.000) 2.233 11.210 ( 2.425 -2.918 -0.000) 3.794 11.283 ( 4.668 3.308 -0.000) 5.721 11.480 ( 9.620 -0.610 -0.000) 9.639 11.520 ( 1.885 3.488 0.000) 3.964 11.621 ( 1.345 1.400 0.000) 1.941 11.669 ( 7.465 -0.121 -0.000) 7.466 11.693 ( 4.654 1.531 -0.000) 4.899 11.724 ( 2.506 10.071 0.000) 10.378 11.898 ( 3.423 -1.986 -0.000) 3.958 11.905 ( 3.960 8.130 0.000) 9.043 11.953 ( 2.542 -3.626 -0.000) 4.428 12.061 ( -2.269 2.889 0.000) 3.673 12.121 ( 5.871 -3.440 -0.000) 6.805 12.223 ( -3.953 6.321 0.000) 7.456 12.502 ( -8.283 -6.400 0.000) 10.468 12.754 ( -1.957 -2.316 -0.000) 3.032 13.433 ( 0.774 -0.317 -0.000) 0.836 13.501 ( -4.138 0.027 0.000) 4.139 13.553 ( 3.931 2.096 -0.000) 4.455 13.580 ( 3.067 -2.379 -0.000) 3.881 13.745 ( -7.085 -1.124 0.000) 7.173 13.848 ( 6.218 2.188 -0.000) 6.592 13.895 ( 2.344 2.963 0.000) 3.778 13.962 ( -2.332 -0.010 0.000) 2.332 14.004 ( 4.939 -2.079 -0.000) 5.358 14.124 ( -1.479 2.403 0.000) 2.821 15.184 ( 4.874 -3.162 -0.000) 5.810 15.272 ( -4.254 2.901 0.000) 5.149 15.331 ( -5.443 -2.821 0.000) 6.131 16.221 ( 8.925 5.681 -0.000) 10.580 16.315 ( 11.631 -2.185 -0.000) 11.834 16.494 ( -1.447 7.618 0.000) 7.754 16.551 ( -1.008 -1.664 -0.000) 1.946 16.679 ( 1.704 -1.049 -0.000) 2.001 16.747 ( -3.459 -3.088 0.000) 4.637 16.776 ( -5.762 -1.265 0.000) 5.899 16.949 ( 0.188 -1.539 -0.000) 1.551 17.043 ( -6.062 -3.971 0.000) 7.247 17.045 ( -5.113 0.059 0.000) 5.114 17.615 ( 6.728 5.244 -0.000) 8.530 17.716 ( 4.157 -0.897 -0.000) 4.252 17.736 ( 0.818 2.278 0.000) 2.421 ======================= Grid point 145 (22/24) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 21.558 -0.000 2.852) 21.746 1.895 ( 22.304 -0.000 4.554) 22.764 2.233 ( -3.116 -0.000 -11.640) 12.050 2.335 ( -10.856 -0.000 -11.354) 15.709 2.418 ( -7.897 0.000 -4.570) 9.124 2.471 ( -0.959 -0.000 -3.262) 3.400 2.530 ( -3.854 0.000 2.361) 4.520 2.556 ( -6.203 0.000 3.840) 7.295 2.569 ( -2.795 0.000 4.711) 5.478 2.807 ( -0.409 0.000 2.152) 2.191 2.865 ( -2.602 0.000 1.112) 2.830 2.915 ( -6.060 0.000 2.210) 6.451 2.933 ( -3.294 0.000 2.047) 3.878 2.997 ( -8.346 0.000 3.729) 9.141 3.005 ( -8.297 0.000 8.895) 12.164 3.259 ( -0.819 0.000 1.850) 2.023 3.305 ( -2.701 0.000 5.512) 6.138 3.386 ( -1.233 0.000 6.255) 6.375 3.462 ( -9.527 0.000 7.013) 11.830 3.494 ( -14.183 0.000 5.916) 15.367 3.521 ( 16.980 -0.000 3.345) 17.306 3.645 ( 8.476 -0.000 -2.581) 8.860 3.746 ( 7.715 -0.000 0.445) 7.728 3.784 ( 10.529 -0.000 -3.959) 11.249 3.837 ( 4.484 -0.000 -5.463) 7.068 3.926 ( 14.469 -0.000 -1.660) 14.564 4.119 ( 1.774 -0.000 -7.004) 7.225 4.166 ( -7.648 -0.000 -28.542) 29.549 4.227 ( 1.226 -0.000 -2.173) 2.495 4.574 ( 2.034 -0.000 -3.053) 3.668 4.620 ( -4.179 0.000 -0.688) 4.236 4.638 ( -2.258 0.000 6.152) 6.553 4.857 ( 3.214 -0.000 1.093) 3.394 4.894 ( 0.211 -0.000 -0.255) 0.331 5.016 ( 10.595 -0.000 -7.686) 13.090 5.114 ( 0.604 0.000 13.910) 13.923 5.222 ( 6.187 0.000 6.238) 8.786 5.234 ( -4.772 -0.000 -7.253) 8.682 5.426 ( -3.125 0.000 5.489) 6.316 5.620 ( -20.850 0.000 -3.107) 21.080 5.740 ( 2.491 0.000 4.551) 5.188 5.871 ( -3.962 0.000 1.712) 4.317 5.903 ( -0.206 0.000 7.039) 7.042 6.021 ( 2.687 -0.000 1.326) 2.997 6.146 ( -7.105 0.000 -4.114) 8.210 6.235 ( 5.364 -0.000 -3.960) 6.667 6.249 ( 4.928 -0.000 -0.955) 5.019 6.368 ( -1.493 0.000 -0.029) 1.493 8.098 ( -2.875 0.000 3.711) 4.694 8.268 ( 0.612 0.000 7.227) 7.253 8.489 ( -14.477 0.000 0.563) 14.488 8.627 ( -7.053 0.000 3.019) 7.672 8.678 ( -11.174 0.000 4.814) 12.167 8.706 ( -10.928 0.000 5.419) 12.198 8.934 ( -3.803 0.000 -0.109) 3.804 8.961 ( -0.967 0.000 7.582) 7.644 9.138 ( -12.669 0.000 2.781) 12.970 9.159 ( 1.368 -0.000 1.133) 1.776 9.303 ( -1.931 0.000 1.095) 2.220 9.318 ( -5.670 0.000 -5.365) 7.806 9.538 ( 0.880 0.000 1.370) 1.628 9.640 ( -0.129 0.000 2.111) 2.115 9.730 ( 3.983 -0.000 1.723) 4.340 9.814 ( -5.743 0.000 -3.754) 6.861 9.932 ( 3.938 -0.000 1.965) 4.401 9.998 ( -1.103 0.000 -0.570) 1.242 10.036 ( -6.435 0.000 8.813) 10.912 10.253 ( -2.542 0.000 -1.828) 3.131 10.276 ( -1.238 0.000 8.912) 8.998 10.505 ( -14.038 0.000 -2.380) 14.238 10.646 ( 8.013 -0.000 -8.287) 11.527 10.673 ( 12.469 -0.000 0.317) 12.473 10.727 ( 5.392 -0.000 -2.616) 5.993 10.856 ( 5.511 -0.000 -0.177) 5.514 10.985 ( 1.206 -0.000 0.302) 1.243 11.018 ( -4.855 0.000 -2.273) 5.361 11.077 ( -0.820 -0.000 -2.702) 2.824 11.169 ( 0.569 -0.000 0.324) 0.655 11.257 ( -3.163 0.000 4.844) 5.786 11.281 ( 4.725 -0.000 -3.424) 5.835 11.447 ( 10.639 -0.000 -2.222) 10.868 11.568 ( 1.340 0.000 1.829) 2.267 11.599 ( 2.247 -0.000 -5.243) 5.704 11.629 ( 10.378 -0.000 -4.581) 11.345 11.690 ( 3.361 -0.000 -1.745) 3.787 11.782 ( 0.900 -0.000 -6.585) 6.646 11.831 ( 6.541 -0.000 -1.825) 6.791 11.929 ( 1.364 -0.000 0.537) 1.466 11.991 ( 6.266 -0.000 -0.742) 6.310 12.039 ( -5.085 0.000 -1.372) 5.267 12.109 ( 6.130 -0.000 0.970) 6.207 12.241 ( -4.117 -0.000 -4.896) 6.397 12.492 ( -7.338 0.000 6.098) 9.541 12.761 ( -2.984 0.000 2.857) 4.131 13.441 ( 0.035 0.000 1.195) 1.195 13.483 ( -1.347 -0.000 -1.547) 2.051 13.549 ( 4.057 -0.000 -1.815) 4.444 13.590 ( 1.292 0.000 2.460) 2.778 13.748 ( -7.341 0.000 1.318) 7.458 13.851 ( 5.583 -0.000 -1.791) 5.863 13.912 ( 2.007 -0.000 -4.859) 5.257 13.931 ( 0.696 0.000 1.563) 1.711 14.017 ( 2.985 -0.000 2.127) 3.666 14.123 ( -1.489 -0.000 -2.555) 2.958 15.176 ( 5.038 -0.000 2.085) 5.452 15.284 ( -4.540 0.000 -1.872) 4.911 15.329 ( -5.633 0.000 3.045) 6.404 16.199 ( 11.210 -0.000 -6.020) 12.724 16.346 ( 9.862 -0.000 3.924) 10.614 16.476 ( -1.312 -0.000 -8.014) 8.120 16.572 ( -3.461 0.000 0.815) 3.555 16.658 ( 4.125 -0.000 0.569) 4.164 16.747 ( -3.080 0.000 2.806) 4.167 16.775 ( -5.724 0.000 1.280) 5.866 16.977 ( -0.038 0.000 4.628) 4.628 17.005 ( -5.359 0.000 -1.292) 5.512 17.063 ( -6.402 0.000 2.579) 6.902 17.614 ( 7.026 -0.000 -5.480) 8.911 17.701 ( 4.130 -0.000 -0.427) 4.152 17.752 ( 0.638 -0.000 -0.769) 1.000 ======================= Grid point 152 (23/24) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 6.026 6.026 -6.026) 10.437 2.152 ( 1.403 -1.062 -11.261) 11.397 2.152 ( 6.332 8.796 3.526) 11.397 2.260 ( -1.082 -2.771 -5.672) 6.405 2.260 ( 2.295 3.983 4.460) 6.405 2.460 ( 3.281 3.281 -3.281) 5.683 2.487 ( -0.506 -0.855 -0.890) 1.334 2.487 ( 0.192 0.541 1.204) 1.334 2.546 ( -4.757 -4.757 4.757) 8.240 2.829 ( -1.691 -2.169 -0.224) 2.759 2.829 ( -0.734 -0.255 2.648) 2.759 2.872 ( -4.229 -4.229 4.229) 7.325 2.933 ( -5.544 -5.857 4.291) 9.135 2.933 ( -4.918 -4.604 6.170) 9.135 2.959 ( -5.760 -5.760 5.760) 9.977 3.272 ( -4.681 -5.744 0.431) 7.422 3.272 ( -2.556 -1.493 6.806) 7.422 3.312 ( -5.097 -5.097 5.097) 8.828 3.372 ( -8.247 -8.611 6.788) 13.720 3.372 ( -7.518 -7.153 8.976) 13.720 3.717 ( 5.401 5.401 -5.401) 9.355 3.785 ( 2.867 1.961 -6.491) 7.362 3.785 ( 4.679 5.585 -1.055) 7.362 3.854 ( 6.410 6.410 -6.410) 11.103 4.016 ( 6.757 5.094 -13.411) 15.857 4.016 ( 10.084 11.747 -3.431) 15.857 4.152 ( 4.917 4.917 -4.917) 8.517 4.172 ( 1.723 -0.612 -11.065) 11.215 4.172 ( 6.394 8.729 2.947) 11.215 4.224 ( 2.041 2.041 -2.041) 3.535 4.640 ( 2.390 2.390 -2.390) 4.139 4.800 ( -3.264 -4.489 -1.637) 5.786 4.800 ( -0.814 0.411 5.714) 5.786 4.940 ( -8.714 -8.714 8.714) 15.094 5.108 ( 4.098 3.578 -6.176) 8.230 5.108 ( 5.137 5.657 -3.059) 8.230 5.251 ( -0.942 -0.942 0.942) 1.632 5.320 ( -4.396 -6.099 -2.418) 7.898 5.320 ( -0.989 0.715 7.803) 7.898 5.426 ( -5.422 -5.422 5.422) 9.391 5.800 ( -3.420 -4.449 -0.695) 5.655 5.800 ( -1.363 -0.334 5.478) 5.655 5.962 ( -4.979 -6.418 -0.777) 8.160 5.962 ( -2.101 -0.662 7.857) 8.160 6.111 ( 2.327 2.327 -2.327) 4.030 6.243 ( 4.957 4.957 -4.957) 8.586 6.338 ( -0.230 -1.020 -2.930) 3.111 6.338 ( 1.350 2.140 1.810) 3.111 8.085 ( -2.842 -2.842 2.842) 4.922 8.331 ( -5.893 -7.615 -0.993) 9.680 8.331 ( -2.450 -0.729 9.336) 9.680 8.588 ( -4.694 -4.898 3.882) 7.816 8.588 ( -4.288 -4.085 5.101) 7.816 8.626 ( -5.788 -5.788 5.788) 10.026 8.948 ( -4.459 -5.527 0.190) 7.104 8.948 ( -2.325 -1.257 6.594) 7.104 8.998 ( -5.120 -5.120 5.120) 8.868 9.219 ( 0.563 -0.399 -4.411) 4.465 9.219 ( 2.487 3.449 1.362) 4.465 9.322 ( -0.440 -0.440 0.440) 0.763 9.591 ( -3.319 -4.713 -2.258) 6.191 9.591 ( -0.531 0.863 6.108) 6.191 9.699 ( 4.030 4.030 -4.030) 6.980 9.892 ( -4.146 -6.000 -3.271) 7.993 9.892 ( -0.437 1.417 7.854) 7.993 9.993 ( -1.726 -2.066 0.368) 2.717 9.993 ( -1.047 -0.708 2.405) 2.717 10.286 ( -2.867 -2.867 2.867) 4.965 10.301 ( -6.204 -7.720 0.137) 9.905 10.301 ( -3.170 -1.654 9.237) 9.905 10.744 ( 5.145 4.066 -9.459) 11.510 10.744 ( 7.302 8.380 -2.988) 11.510 10.760 ( 3.001 3.001 -3.001) 5.199 10.901 ( 2.818 2.818 -2.818) 4.881 10.996 ( -0.422 -0.586 -0.234) 0.759 10.996 ( -0.094 0.070 0.750) 0.759 11.033 ( 0.353 0.353 -0.353) 0.611 11.202 ( -3.438 -4.152 0.579) 5.422 11.202 ( -2.008 -1.294 4.867) 5.422 11.311 ( 3.461 3.461 -3.461) 5.994 11.567 ( 1.976 1.461 -4.034) 4.724 11.567 ( 3.005 3.520 -0.946) 4.724 11.584 ( 2.157 2.157 -2.157) 3.736 11.719 ( 4.882 4.882 -4.882) 8.456 11.754 ( 2.788 2.196 -5.153) 6.257 11.754 ( 3.971 4.562 -1.605) 6.257 11.915 ( 3.950 3.950 -3.950) 6.841 11.941 ( -0.213 -0.869 -2.412) 2.573 11.941 ( 1.099 1.756 1.526) 2.573 12.045 ( 2.812 2.812 -2.812) 4.871 12.186 ( 0.372 -0.271 -2.947) 2.983 12.186 ( 1.660 2.304 0.915) 2.983 12.440 ( -5.533 -5.533 5.533) 9.583 12.740 ( -2.916 -2.916 2.916) 5.051 13.452 ( -0.859 -1.268 -0.776) 1.717 13.452 ( -0.042 0.367 1.677) 1.717 13.597 ( 0.769 0.474 -1.951) 2.150 13.597 ( 1.360 1.655 -0.178) 2.150 13.688 ( -2.906 -2.906 2.906) 5.034 13.898 ( 1.507 1.111 -3.088) 3.611 13.898 ( 2.297 2.692 -0.716) 3.611 13.945 ( -0.603 -0.603 0.603) 1.045 14.080 ( 0.234 -0.692 -3.941) 4.008 14.080 ( 2.088 3.014 1.619) 4.008 15.241 ( -1.226 -1.716 -0.733) 2.232 15.241 ( -0.246 0.244 2.205) 2.232 15.270 ( -2.046 -2.046 2.046) 3.544 16.278 ( 6.069 6.069 -6.069) 10.511 16.468 ( 1.762 1.762 -1.762) 3.052 16.478 ( 0.055 -1.115 -4.733) 4.863 16.478 ( 2.394 3.564 2.284) 4.863 16.701 ( -0.266 -0.266 0.266) 0.461 16.727 ( -2.439 -2.571 1.909) 4.026 16.727 ( -2.174 -2.042 2.704) 4.026 16.979 ( -2.099 -2.542 0.326) 3.313 16.979 ( -1.213 -0.769 2.985) 3.313 17.002 ( -3.334 -3.334 3.334) 5.774 17.690 ( 2.651 1.850 -5.854) 6.688 17.690 ( 4.253 5.054 -1.049) 6.688 17.771 ( 0.100 0.100 -0.100) 0.173 ======================= Grid point 208 (24/24) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 15.598 -0.000 -0.000) 15.598 2.144 ( 16.507 -0.000 -0.000) 16.507 2.273 ( -2.568 0.000 0.000) 2.568 2.298 ( -6.648 0.000 0.000) 6.648 2.302 ( -6.980 0.000 0.000) 6.980 2.463 ( -1.356 0.000 0.000) 1.356 2.491 ( -1.093 0.000 0.000) 1.093 2.494 ( -1.331 0.000 0.000) 1.331 2.545 ( 0.684 -0.000 -0.000) 0.684 2.787 ( -6.332 0.000 0.000) 6.332 2.820 ( -1.920 0.000 0.000) 1.920 2.829 ( -1.629 0.000 0.000) 1.629 2.841 ( -3.137 0.000 0.000) 3.137 2.849 ( -4.619 0.000 0.000) 4.619 2.868 ( -5.257 0.000 0.000) 5.257 3.211 ( -2.707 0.000 0.000) 2.707 3.212 ( -4.014 0.000 0.000) 4.014 3.231 ( -5.321 0.000 0.000) 5.321 3.258 ( -10.041 0.000 0.000) 10.041 3.275 ( -10.997 0.000 0.000) 10.997 3.807 ( 8.391 -0.000 -0.000) 8.391 3.830 ( 5.255 -0.000 -0.000) 5.255 3.836 ( 8.158 -0.000 -0.000) 8.158 3.959 ( 9.298 -0.000 -0.000) 9.298 4.044 ( 30.146 -0.000 -0.000) 30.146 4.115 ( 11.024 -0.000 -0.000) 11.024 4.195 ( 1.012 -0.000 -0.000) 1.012 4.224 ( -1.992 0.000 0.000) 1.992 4.431 ( 0.098 -0.000 -0.000) 0.098 4.485 ( -6.771 0.000 0.000) 6.771 4.566 ( -1.921 0.000 0.000) 1.921 4.589 ( -4.958 0.000 0.000) 4.958 4.754 ( -1.698 0.000 0.000) 1.698 4.796 ( -11.965 0.000 0.000) 11.965 5.133 ( 7.788 -0.000 -0.000) 7.788 5.208 ( 0.461 -0.000 -0.000) 0.461 5.215 ( -3.172 0.000 0.000) 3.172 5.248 ( 10.380 -0.000 -0.000) 10.380 5.359 ( -3.970 0.000 0.000) 3.970 5.387 ( -12.057 0.000 0.000) 12.057 5.730 ( 1.940 -0.000 -0.000) 1.940 5.791 ( -5.858 0.000 0.000) 5.858 5.860 ( 0.862 -0.000 -0.000) 0.862 5.941 ( -9.029 0.000 0.000) 9.029 6.144 ( 1.277 -0.000 -0.000) 1.277 6.326 ( 3.655 -0.000 -0.000) 3.655 6.330 ( 3.181 -0.000 -0.000) 3.181 6.351 ( -0.182 0.000 0.000) 0.182 8.051 ( -0.922 0.000 0.000) 0.922 8.234 ( 1.283 -0.000 -0.000) 1.283 8.310 ( -9.804 0.000 0.000) 9.804 8.522 ( -4.535 0.000 0.000) 4.535 8.529 ( -5.799 0.000 0.000) 5.799 8.539 ( -7.065 0.000 0.000) 7.065 8.885 ( -1.035 0.000 0.000) 1.035 8.894 ( -2.283 0.000 0.000) 2.283 8.945 ( -9.783 0.000 0.000) 9.783 9.223 ( 7.941 -0.000 -0.000) 7.941 9.305 ( 1.733 -0.000 -0.000) 1.733 9.339 ( -2.800 0.000 0.000) 2.800 9.466 ( -0.377 0.000 0.000) 0.377 9.586 ( -10.557 0.000 0.000) 10.557 9.791 ( 5.806 -0.000 -0.000) 5.806 9.841 ( 0.369 -0.000 -0.000) 0.369 9.863 ( -3.854 0.000 0.000) 3.854 9.968 ( 2.762 -0.000 -0.000) 2.762 9.991 ( -0.453 0.000 0.000) 0.453 10.183 ( -1.090 0.000 0.000) 1.090 10.207 ( -4.139 0.000 0.000) 4.139 10.293 ( -14.775 0.000 0.000) 14.775 10.800 ( 2.764 -0.000 -0.000) 2.764 10.837 ( 11.488 -0.000 -0.000) 11.488 10.891 ( 10.884 -0.000 -0.000) 10.884 10.899 ( 5.887 -0.000 -0.000) 5.887 10.973 ( -3.411 0.000 0.000) 3.411 11.009 ( 1.187 -0.000 -0.000) 1.187 11.077 ( -4.070 0.000 0.000) 4.070 11.117 ( -6.103 0.000 0.000) 6.103 11.138 ( -6.256 0.000 0.000) 6.256 11.361 ( 2.850 -0.000 -0.000) 2.850 11.592 ( 6.561 -0.000 -0.000) 6.561 11.598 ( 4.569 -0.000 -0.000) 4.569 11.644 ( -0.847 0.000 0.000) 0.847 11.782 ( 8.200 -0.000 -0.000) 8.200 11.801 ( 7.004 -0.000 -0.000) 7.004 11.845 ( 1.058 -0.000 -0.000) 1.058 11.899 ( 3.252 -0.000 -0.000) 3.252 11.940 ( -0.653 0.000 0.000) 0.653 11.967 ( -5.651 0.000 0.000) 5.651 12.129 ( 9.695 -0.000 -0.000) 9.695 12.180 ( 4.173 -0.000 -0.000) 4.173 12.227 ( -2.650 0.000 0.000) 2.650 12.354 ( -5.537 0.000 0.000) 5.537 12.687 ( -4.368 0.000 0.000) 4.368 13.433 ( 0.160 -0.000 -0.000) 0.160 13.452 ( -2.617 0.000 0.000) 2.617 13.609 ( 2.597 -0.000 -0.000) 2.597 13.611 ( 2.320 -0.000 -0.000) 2.320 13.658 ( -4.473 0.000 0.000) 4.473 13.915 ( 2.493 -0.000 -0.000) 2.493 13.929 ( 0.440 -0.000 -0.000) 0.440 13.940 ( -1.147 0.000 0.000) 1.147 14.075 ( 5.461 -0.000 -0.000) 5.461 14.123 ( -1.276 0.000 0.000) 1.276 15.209 ( 2.246 -0.000 -0.000) 2.246 15.242 ( -2.665 0.000 0.000) 2.665 15.249 ( -3.557 0.000 0.000) 3.557 16.368 ( 6.290 -0.000 -0.000) 6.290 16.446 ( 8.839 -0.000 -0.000) 8.839 16.521 ( -1.217 0.000 0.000) 1.217 16.526 ( -1.998 0.000 0.000) 1.998 16.683 ( -0.020 0.000 0.000) 0.020 16.689 ( -2.022 0.000 0.000) 2.022 16.701 ( -3.584 0.000 0.000) 3.584 16.938 ( -0.176 0.000 0.000) 0.176 16.950 ( -2.502 0.000 0.000) 2.502 16.974 ( -4.778 0.000 0.000) 4.778 17.736 ( 4.343 -0.000 -0.000) 4.343 17.750 ( 2.399 -0.000 -0.000) 2.399 17.763 ( 0.545 -0.000 -0.000) 0.545 =================== 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 3/41160 10.0 21963.046 21963.046 21963.046 0.000 0.000 -0.000 3/41160 20.0 2028.695 2028.695 2028.695 0.000 0.000 -0.000 3/41160 30.0 639.449 639.449 639.449 0.000 0.000 -0.000 3/41160 40.0 313.919 313.919 313.919 0.000 0.000 -0.000 3/41160 50.0 192.434 192.434 192.434 0.000 0.000 -0.000 3/41160 60.0 132.690 132.690 132.690 0.000 0.000 -0.000 3/41160 70.0 97.937 97.937 97.937 0.000 0.000 -0.000 3/41160 80.0 75.615 75.615 75.615 0.000 0.000 -0.000 3/41160 90.0 60.371 60.371 60.371 0.000 0.000 -0.000 3/41160 100.0 49.515 49.515 49.515 0.000 0.000 -0.000 3/41160 110.0 41.534 41.534 41.534 0.000 0.000 -0.000 3/41160 120.0 35.509 35.509 35.509 0.000 0.000 -0.000 3/41160 130.0 30.856 30.856 30.856 0.000 0.000 -0.000 3/41160 140.0 27.189 27.189 27.189 0.000 0.000 -0.000 3/41160 150.0 24.247 24.247 24.247 0.000 0.000 -0.000 3/41160 160.0 21.848 21.848 21.848 0.000 0.000 -0.000 3/41160 170.0 19.863 19.863 19.863 0.000 0.000 -0.000 3/41160 180.0 18.199 18.199 18.199 0.000 0.000 -0.000 3/41160 190.0 16.788 16.788 16.788 0.000 0.000 -0.000 3/41160 200.0 15.579 15.579 15.579 0.000 0.000 -0.000 3/41160 210.0 14.532 14.532 14.532 0.000 0.000 -0.000 3/41160 220.0 13.618 13.618 13.618 0.000 0.000 -0.000 3/41160 230.0 12.814 12.814 12.814 0.000 0.000 -0.000 3/41160 240.0 12.101 12.101 12.101 0.000 0.000 -0.000 3/41160 250.0 11.465 11.465 11.465 0.000 0.000 -0.000 3/41160 260.0 10.895 10.895 10.895 0.000 0.000 -0.000 3/41160 270.0 10.381 10.381 10.381 0.000 0.000 -0.000 3/41160 280.0 9.914 9.914 9.914 0.000 0.000 -0.000 3/41160 290.0 9.489 9.489 9.489 0.000 0.000 -0.000 3/41160 300.0 9.101 9.101 9.101 0.000 0.000 -0.000 3/41160 310.0 8.744 8.744 8.744 0.000 0.000 -0.000 3/41160 320.0 8.416 8.416 8.416 0.000 0.000 -0.000 3/41160 330.0 8.112 8.112 8.112 0.000 0.000 -0.000 3/41160 340.0 7.830 7.830 7.830 0.000 0.000 -0.000 3/41160 350.0 7.568 7.568 7.568 0.000 0.000 -0.000 3/41160 360.0 7.324 7.324 7.324 0.000 0.000 -0.000 3/41160 370.0 7.096 7.096 7.096 0.000 0.000 -0.000 3/41160 380.0 6.882 6.882 6.882 0.000 0.000 -0.000 3/41160 390.0 6.681 6.681 6.681 0.000 0.000 -0.000 3/41160 400.0 6.492 6.492 6.492 0.000 0.000 -0.000 3/41160 410.0 6.314 6.314 6.314 0.000 0.000 -0.000 3/41160 420.0 6.145 6.145 6.145 0.000 0.000 -0.000 3/41160 430.0 5.986 5.986 5.986 0.000 0.000 -0.000 3/41160 440.0 5.836 5.836 5.836 0.000 0.000 -0.000 3/41160 450.0 5.693 5.693 5.693 0.000 0.000 -0.000 3/41160 460.0 5.557 5.557 5.557 0.000 0.000 -0.000 3/41160 470.0 5.427 5.427 5.427 0.000 0.000 -0.000 3/41160 480.0 5.304 5.304 5.304 0.000 0.000 -0.000 3/41160 490.0 5.186 5.186 5.186 0.000 0.000 -0.000 3/41160 500.0 5.074 5.074 5.074 0.000 0.000 -0.000 3/41160 510.0 4.967 4.967 4.967 0.000 0.000 -0.000 3/41160 520.0 4.864 4.864 4.864 0.000 0.000 -0.000 3/41160 530.0 4.766 4.766 4.766 0.000 0.000 -0.000 3/41160 540.0 4.671 4.671 4.671 0.000 0.000 -0.000 3/41160 550.0 4.581 4.581 4.581 0.000 0.000 -0.000 3/41160 560.0 4.494 4.494 4.494 0.000 0.000 -0.000 3/41160 570.0 4.410 4.410 4.410 0.000 0.000 -0.000 3/41160 580.0 4.329 4.329 4.329 0.000 0.000 -0.000 3/41160 590.0 4.252 4.252 4.252 0.000 0.000 -0.000 3/41160 600.0 4.177 4.177 4.177 0.000 0.000 -0.000 3/41160 610.0 4.105 4.105 4.105 0.000 0.000 -0.000 3/41160 620.0 4.035 4.035 4.035 0.000 0.000 -0.000 3/41160 630.0 3.968 3.968 3.968 0.000 0.000 -0.000 3/41160 640.0 3.903 3.903 3.903 0.000 0.000 -0.000 3/41160 650.0 3.840 3.840 3.840 0.000 0.000 -0.000 3/41160 660.0 3.780 3.780 3.780 0.000 0.000 -0.000 3/41160 670.0 3.721 3.721 3.721 0.000 0.000 -0.000 3/41160 680.0 3.664 3.664 3.664 0.000 0.000 -0.000 3/41160 690.0 3.609 3.609 3.609 0.000 0.000 -0.000 3/41160 700.0 3.555 3.555 3.555 0.000 0.000 -0.000 3/41160 710.0 3.503 3.503 3.503 0.000 0.000 -0.000 3/41160 720.0 3.453 3.453 3.453 0.000 0.000 -0.000 3/41160 730.0 3.404 3.404 3.404 0.000 0.000 -0.000 3/41160 740.0 3.356 3.356 3.356 0.000 0.000 -0.000 3/41160 750.0 3.310 3.310 3.310 0.000 0.000 -0.000 3/41160 760.0 3.265 3.265 3.265 0.000 0.000 -0.000 3/41160 770.0 3.222 3.222 3.222 0.000 0.000 -0.000 3/41160 780.0 3.179 3.179 3.179 0.000 0.000 -0.000 3/41160 790.0 3.138 3.138 3.138 0.000 0.000 -0.000 3/41160 800.0 3.098 3.098 3.098 0.000 0.000 -0.000 3/41160 810.0 3.058 3.058 3.058 0.000 0.000 -0.000 3/41160 820.0 3.020 3.020 3.020 0.000 0.000 -0.000 3/41160 830.0 2.983 2.983 2.983 0.000 0.000 -0.000 3/41160 840.0 2.946 2.946 2.946 0.000 0.000 -0.000 3/41160 850.0 2.911 2.911 2.911 0.000 0.000 -0.000 3/41160 860.0 2.876 2.876 2.876 0.000 0.000 -0.000 3/41160 870.0 2.843 2.843 2.843 0.000 0.000 -0.000 3/41160 880.0 2.810 2.810 2.810 0.000 0.000 -0.000 3/41160 890.0 2.777 2.777 2.777 0.000 0.000 -0.000 3/41160 900.0 2.746 2.746 2.746 0.000 0.000 -0.000 3/41160 910.0 2.715 2.715 2.715 0.000 0.000 -0.000 3/41160 920.0 2.685 2.685 2.685 0.000 0.000 -0.000 3/41160 930.0 2.656 2.656 2.656 0.000 0.000 -0.000 3/41160 940.0 2.627 2.627 2.627 0.000 0.000 -0.000 3/41160 950.0 2.599 2.599 2.599 0.000 0.000 -0.000 3/41160 960.0 2.571 2.571 2.571 0.000 0.000 -0.000 3/41160 970.0 2.544 2.544 2.544 0.000 0.000 -0.000 3/41160 980.0 2.518 2.518 2.518 0.000 0.000 -0.000 3/41160 990.0 2.492 2.492 2.492 0.000 0.000 -0.000 3/41160 1000.0 2.467 2.467 2.467 0.000 0.000 -0.000 3/41160 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:50:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|