----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:12:33]------------------------- Compiled with OpenMP support (max 48 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 -5.270674150000000 5.270674150000000 5.270674150000000 b 5.270674150000000 -5.270674150000000 5.270674150000000 c 5.270674150000000 5.270674150000000 -5.270674150000000 Atomic positions (fractional): *1 O 0.46872753729197 0.73922579452222 0.01094223555774 15.999 2 O 0.27171644103552 0.76077420547778 0.22950174276975 15.999 3 O 0.22828355896448 0.45778530173423 0.48905776444226 15.999 4 O 0.27049825723025 0.03127246270803 0.04221469826577 15.999 5 O 0.04221469826577 0.27049825723025 0.03127246270803 15.999 6 O 0.73922579452222 0.01094223555774 0.46872753729197 15.999 7 O 0.22950174276975 0.27171644103552 0.76077420547778 15.999 8 O 0.45778530173423 0.48905776444226 0.22828355896448 15.999 9 O 0.01094223555774 0.46872753729197 0.73922579452222 15.999 10 O 0.76077420547778 0.22950174276975 0.27171644103552 15.999 11 O 0.48905776444226 0.22828355896448 0.45778530173423 15.999 12 O 0.03127246270803 0.04221469826577 0.27049825723025 15.999 13 O 0.53127246270803 0.26077420547778 0.98905776444226 15.999 14 O 0.72828355896448 0.23922579452222 0.77049825723025 15.999 15 O 0.77171644103552 0.54221469826577 0.51094223555774 15.999 16 O 0.72950174276975 0.96872753729197 0.95778530173423 15.999 17 O 0.96872753729197 0.95778530173423 0.72950174276975 15.999 18 O 0.51094223555774 0.77171644103552 0.54221469826577 15.999 19 O 0.23922579452222 0.77049825723025 0.72828355896448 15.999 20 O 0.98905776444226 0.53127246270803 0.26077420547778 15.999 21 O 0.54221469826577 0.51094223555774 0.77171644103552 15.999 22 O 0.77049825723025 0.72828355896448 0.23922579452222 15.999 23 O 0.26077420547778 0.98905776444226 0.53127246270803 15.999 24 O 0.95778530173423 0.72950174276975 0.96872753729197 15.999 *25 Y 0.25000000000000 0.03271081198329 0.78271081198329 88.906 26 Y 0.46728918801671 0.71728918801671 0.75000000000000 88.906 27 Y 0.71728918801671 0.75000000000000 0.46728918801671 88.906 28 Y 0.03271081198329 0.78271081198329 0.25000000000000 88.906 29 Y 0.78271081198329 0.25000000000000 0.03271081198329 88.906 30 Y 0.75000000000000 0.46728918801671 0.71728918801671 88.906 31 Y 0.75000000000000 0.96728918801671 0.21728918801671 88.906 32 Y 0.53271081198329 0.28271081198329 0.25000000000000 88.906 33 Y 0.28271081198329 0.25000000000000 0.53271081198329 88.906 34 Y 0.96728918801671 0.21728918801671 0.75000000000000 88.906 35 Y 0.21728918801671 0.75000000000000 0.96728918801671 88.906 36 Y 0.25000000000000 0.53271081198329 0.28271081198329 88.906 *37 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 38 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 39 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 40 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.541348299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.541348299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.541348299999999 Atomic positions (fractional): *1 O 0.14072024639400 0.87022198916375 0.59850554812822 15.999 > 1 2 O 0.35927975360600 0.87022198916375 0.40149445187178 15.999 > 2 3 O 0.35927975360600 0.12977801083625 0.09850554812822 15.999 > 3 4 O 0.40149445187178 0.64072024639400 0.62977801083625 15.999 > 4 5 O 0.12977801083625 0.90149445187178 0.14072024639400 15.999 > 5 6 O 0.37022198916375 0.09850554812822 0.64072024639400 15.999 > 6 7 O 0.40149445187178 0.35927975360600 0.87022198916375 15.999 > 7 8 O 0.12977801083625 0.09850554812822 0.35927975360600 15.999 > 8 9 O 0.59850554812822 0.14072024639400 0.87022198916375 15.999 > 9 10 O 0.37022198916375 0.90149445187178 0.85927975360600 15.999 > 10 11 O 0.59850554812822 0.85927975360600 0.62977801083625 15.999 > 11 12 O 0.14072024639400 0.12977801083625 0.90149445187178 15.999 > 12 13 O 0.35927975360600 0.62977801083625 0.90149445187178 15.999 > 13 14 O 0.14072024639400 0.62977801083625 0.09850554812822 15.999 > 14 15 O 0.14072024639400 0.37022198916375 0.40149445187178 15.999 > 15 16 O 0.09850554812822 0.85927975360600 0.87022198916375 15.999 > 16 17 O 0.35927975360600 0.37022198916375 0.59850554812822 15.999 > 17 18 O 0.90149445187178 0.64072024639400 0.87022198916375 15.999 > 18 19 O 0.12977801083625 0.59850554812822 0.64072024639400 15.999 > 19 20 O 0.90149445187178 0.35927975360600 0.62977801083625 15.999 > 20 21 O 0.37022198916375 0.40149445187178 0.14072024639400 15.999 > 21 22 O 0.09850554812822 0.14072024639400 0.62977801083625 15.999 > 22 23 O 0.12977801083625 0.40149445187178 0.85927975360600 15.999 > 23 24 O 0.37022198916375 0.59850554812822 0.35927975360600 15.999 > 24 25 O 0.64072024639400 0.37022198916375 0.09850554812822 15.999 > 1 26 O 0.85927975360600 0.37022198916375 0.90149445187178 15.999 > 2 27 O 0.85927975360600 0.62977801083625 0.59850554812822 15.999 > 3 28 O 0.90149445187178 0.14072024639400 0.12977801083625 15.999 > 4 29 O 0.62977801083625 0.40149445187178 0.64072024639400 15.999 > 5 30 O 0.87022198916375 0.59850554812822 0.14072024639400 15.999 > 6 31 O 0.90149445187178 0.85927975360600 0.37022198916375 15.999 > 7 32 O 0.62977801083625 0.59850554812822 0.85927975360600 15.999 > 8 33 O 0.09850554812822 0.64072024639400 0.37022198916375 15.999 > 9 34 O 0.87022198916375 0.40149445187178 0.35927975360600 15.999 > 10 35 O 0.09850554812822 0.35927975360600 0.12977801083625 15.999 > 11 36 O 0.64072024639400 0.62977801083625 0.40149445187178 15.999 > 12 37 O 0.85927975360600 0.12977801083625 0.40149445187178 15.999 > 13 38 O 0.64072024639400 0.12977801083625 0.59850554812822 15.999 > 14 39 O 0.64072024639400 0.87022198916375 0.90149445187178 15.999 > 15 40 O 0.59850554812822 0.35927975360600 0.37022198916375 15.999 > 16 41 O 0.85927975360600 0.87022198916375 0.09850554812822 15.999 > 17 42 O 0.40149445187178 0.14072024639400 0.37022198916375 15.999 > 18 43 O 0.62977801083625 0.09850554812822 0.14072024639400 15.999 > 19 44 O 0.40149445187178 0.85927975360600 0.12977801083625 15.999 > 20 45 O 0.87022198916375 0.90149445187178 0.64072024639400 15.999 > 21 46 O 0.59850554812822 0.64072024639400 0.12977801083625 15.999 > 22 47 O 0.62977801083625 0.90149445187178 0.35927975360600 15.999 > 23 48 O 0.87022198916375 0.09850554812822 0.85927975360600 15.999 > 24 *49 Y 0.28271081198329 0.50000000000000 0.75000000000000 88.906 > 25 50 Y 0.50000000000000 0.25000000000000 0.21728918801671 88.906 > 26 51 Y 0.25000000000000 0.21728918801671 0.50000000000000 88.906 > 27 52 Y 0.00000000000000 0.25000000000000 0.78271081198329 88.906 > 28 53 Y 0.75000000000000 0.28271081198329 0.50000000000000 88.906 > 29 54 Y 0.71728918801671 0.00000000000000 0.75000000000000 88.906 > 30 55 Y 0.21728918801671 0.00000000000000 0.75000000000000 88.906 > 31 56 Y 0.00000000000000 0.25000000000000 0.28271081198329 88.906 > 32 57 Y 0.25000000000000 0.28271081198329 0.00000000000000 88.906 > 33 58 Y 0.50000000000000 0.25000000000000 0.71728918801671 88.906 > 34 59 Y 0.75000000000000 0.21728918801671 0.00000000000000 88.906 > 35 60 Y 0.78271081198329 0.50000000000000 0.75000000000000 88.906 > 36 *61 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 37 62 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 38 63 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 39 64 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 40 65 Y 0.78271081198329 0.00000000000000 0.25000000000000 88.906 > 25 66 Y 0.00000000000000 0.75000000000000 0.71728918801671 88.906 > 26 67 Y 0.75000000000000 0.71728918801671 0.00000000000000 88.906 > 27 68 Y 0.50000000000000 0.75000000000000 0.28271081198329 88.906 > 28 69 Y 0.25000000000000 0.78271081198329 0.00000000000000 88.906 > 29 70 Y 0.21728918801671 0.50000000000000 0.25000000000000 88.906 > 30 71 Y 0.71728918801671 0.50000000000000 0.25000000000000 88.906 > 31 72 Y 0.50000000000000 0.75000000000000 0.78271081198329 88.906 > 32 73 Y 0.75000000000000 0.78271081198329 0.50000000000000 88.906 > 33 74 Y 0.00000000000000 0.75000000000000 0.21728918801671 88.906 > 34 75 Y 0.25000000000000 0.71728918801671 0.50000000000000 88.906 > 35 76 Y 0.28271081198329 0.00000000000000 0.25000000000000 88.906 > 36 77 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 37 78 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 38 79 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 39 80 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.541348299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.541348299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.541348299999999 Atomic positions (fractional): *1 O 0.14072024639400 0.87022198916375 0.59850554812822 15.999 > 1 2 O 0.35927975360600 0.87022198916375 0.40149445187178 15.999 > 2 3 O 0.35927975360600 0.12977801083625 0.09850554812822 15.999 > 3 4 O 0.40149445187178 0.64072024639400 0.62977801083625 15.999 > 4 5 O 0.12977801083625 0.90149445187178 0.14072024639400 15.999 > 5 6 O 0.37022198916375 0.09850554812822 0.64072024639400 15.999 > 6 7 O 0.40149445187178 0.35927975360600 0.87022198916375 15.999 > 7 8 O 0.12977801083625 0.09850554812822 0.35927975360600 15.999 > 8 9 O 0.59850554812822 0.14072024639400 0.87022198916375 15.999 > 9 10 O 0.37022198916375 0.90149445187178 0.85927975360600 15.999 > 10 11 O 0.59850554812822 0.85927975360600 0.62977801083625 15.999 > 11 12 O 0.14072024639400 0.12977801083625 0.90149445187178 15.999 > 12 13 O 0.35927975360600 0.62977801083625 0.90149445187178 15.999 > 13 14 O 0.14072024639400 0.62977801083625 0.09850554812822 15.999 > 14 15 O 0.14072024639400 0.37022198916375 0.40149445187178 15.999 > 15 16 O 0.09850554812822 0.85927975360600 0.87022198916375 15.999 > 16 17 O 0.35927975360600 0.37022198916375 0.59850554812822 15.999 > 17 18 O 0.90149445187178 0.64072024639400 0.87022198916375 15.999 > 18 19 O 0.12977801083625 0.59850554812822 0.64072024639400 15.999 > 19 20 O 0.90149445187178 0.35927975360600 0.62977801083625 15.999 > 20 21 O 0.37022198916375 0.40149445187178 0.14072024639400 15.999 > 21 22 O 0.09850554812822 0.14072024639400 0.62977801083625 15.999 > 22 23 O 0.12977801083625 0.40149445187178 0.85927975360600 15.999 > 23 24 O 0.37022198916375 0.59850554812822 0.35927975360600 15.999 > 24 25 O 0.64072024639400 0.37022198916375 0.09850554812822 15.999 > 1 26 O 0.85927975360600 0.37022198916375 0.90149445187178 15.999 > 2 27 O 0.85927975360600 0.62977801083625 0.59850554812822 15.999 > 3 28 O 0.90149445187178 0.14072024639400 0.12977801083625 15.999 > 4 29 O 0.62977801083625 0.40149445187178 0.64072024639400 15.999 > 5 30 O 0.87022198916375 0.59850554812822 0.14072024639400 15.999 > 6 31 O 0.90149445187178 0.85927975360600 0.37022198916375 15.999 > 7 32 O 0.62977801083625 0.59850554812822 0.85927975360600 15.999 > 8 33 O 0.09850554812822 0.64072024639400 0.37022198916375 15.999 > 9 34 O 0.87022198916375 0.40149445187178 0.35927975360600 15.999 > 10 35 O 0.09850554812822 0.35927975360600 0.12977801083625 15.999 > 11 36 O 0.64072024639400 0.62977801083625 0.40149445187178 15.999 > 12 37 O 0.85927975360600 0.12977801083625 0.40149445187178 15.999 > 13 38 O 0.64072024639400 0.12977801083625 0.59850554812822 15.999 > 14 39 O 0.64072024639400 0.87022198916375 0.90149445187178 15.999 > 15 40 O 0.59850554812822 0.35927975360600 0.37022198916375 15.999 > 16 41 O 0.85927975360600 0.87022198916375 0.09850554812822 15.999 > 17 42 O 0.40149445187178 0.14072024639400 0.37022198916375 15.999 > 18 43 O 0.62977801083625 0.09850554812822 0.14072024639400 15.999 > 19 44 O 0.40149445187178 0.85927975360600 0.12977801083625 15.999 > 20 45 O 0.87022198916375 0.90149445187178 0.64072024639400 15.999 > 21 46 O 0.59850554812822 0.64072024639400 0.12977801083625 15.999 > 22 47 O 0.62977801083625 0.90149445187178 0.35927975360600 15.999 > 23 48 O 0.87022198916375 0.09850554812822 0.85927975360600 15.999 > 24 *49 Y 0.28271081198329 0.50000000000000 0.75000000000000 88.906 > 25 50 Y 0.50000000000000 0.25000000000000 0.21728918801671 88.906 > 26 51 Y 0.25000000000000 0.21728918801671 0.50000000000000 88.906 > 27 52 Y 0.00000000000000 0.25000000000000 0.78271081198329 88.906 > 28 53 Y 0.75000000000000 0.28271081198329 0.50000000000000 88.906 > 29 54 Y 0.71728918801671 0.00000000000000 0.75000000000000 88.906 > 30 55 Y 0.21728918801671 0.00000000000000 0.75000000000000 88.906 > 31 56 Y 0.00000000000000 0.25000000000000 0.28271081198329 88.906 > 32 57 Y 0.25000000000000 0.28271081198329 0.00000000000000 88.906 > 33 58 Y 0.50000000000000 0.25000000000000 0.71728918801671 88.906 > 34 59 Y 0.75000000000000 0.21728918801671 0.00000000000000 88.906 > 35 60 Y 0.78271081198329 0.50000000000000 0.75000000000000 88.906 > 36 *61 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 37 62 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 38 63 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 39 64 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 40 65 Y 0.78271081198329 0.00000000000000 0.25000000000000 88.906 > 25 66 Y 0.00000000000000 0.75000000000000 0.71728918801671 88.906 > 26 67 Y 0.75000000000000 0.71728918801671 0.00000000000000 88.906 > 27 68 Y 0.50000000000000 0.75000000000000 0.28271081198329 88.906 > 28 69 Y 0.25000000000000 0.78271081198329 0.00000000000000 88.906 > 29 70 Y 0.21728918801671 0.50000000000000 0.25000000000000 88.906 > 30 71 Y 0.71728918801671 0.50000000000000 0.25000000000000 88.906 > 31 72 Y 0.50000000000000 0.75000000000000 0.78271081198329 88.906 > 32 73 Y 0.75000000000000 0.78271081198329 0.50000000000000 88.906 > 33 74 Y 0.00000000000000 0.75000000000000 0.21728918801671 88.906 > 34 75 Y 0.25000000000000 0.71728918801671 0.50000000000000 88.906 > 35 76 Y 0.28271081198329 0.00000000000000 0.25000000000000 88.906 > 36 77 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 37 78 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 38 79 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 39 80 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0817478 0.0000000 0.0000000 0.0000000 4.0817478 0.0000000 0.0000000 0.0000000 4.0817478 -------------------------- Born effective charges -------------------------- 1 O -2.2965290 0.2690324 0.0585276 0.1625401 -2.6999505 -0.1807955 0.0168546 -0.2301172 -2.3562174 2 O -2.2965290 -0.2690324 0.0585276 -0.1625401 -2.6999505 0.1807955 0.0168546 0.2301172 -2.3562174 3 O -2.2965290 0.2690324 -0.0585276 0.1625401 -2.6999505 0.1807955 -0.0168546 0.2301172 -2.3562174 4 O -2.3562174 -0.0168546 -0.2301172 -0.0585276 -2.2965290 -0.2690324 -0.1807955 -0.1625401 -2.6999505 5 O -2.6999505 -0.1807955 -0.1625401 -0.2301172 -2.3562174 -0.0168546 -0.2690324 -0.0585276 -2.2965290 6 O -2.6999505 -0.1807955 0.1625401 -0.2301172 -2.3562174 0.0168546 0.2690324 0.0585276 -2.2965290 7 O -2.3562174 0.0168546 0.2301172 0.0585276 -2.2965290 -0.2690324 0.1807955 -0.1625401 -2.6999505 8 O -2.6999505 0.1807955 0.1625401 0.2301172 -2.3562174 -0.0168546 0.2690324 -0.0585276 -2.2965290 9 O -2.3562174 0.0168546 -0.2301172 0.0585276 -2.2965290 0.2690324 -0.1807955 0.1625401 -2.6999505 10 O -2.6999505 0.1807955 -0.1625401 0.2301172 -2.3562174 0.0168546 -0.2690324 0.0585276 -2.2965290 11 O -2.3562174 -0.0168546 0.2301172 -0.0585276 -2.2965290 0.2690324 0.1807955 0.1625401 -2.6999505 12 O -2.2965290 -0.2690324 -0.0585276 -0.1625401 -2.6999505 -0.1807955 -0.0168546 -0.2301172 -2.3562174 13 O -2.2965290 0.2690324 0.0585276 0.1625401 -2.6999505 -0.1807955 0.0168546 -0.2301172 -2.3562174 14 O -2.2965290 -0.2690324 0.0585276 -0.1625401 -2.6999505 0.1807955 0.0168546 0.2301172 -2.3562174 15 O -2.2965290 0.2690324 -0.0585276 0.1625401 -2.6999505 0.1807955 -0.0168546 0.2301172 -2.3562174 16 O -2.3562174 -0.0168546 -0.2301172 -0.0585276 -2.2965290 -0.2690324 -0.1807955 -0.1625401 -2.6999505 17 O -2.2965290 -0.2690324 -0.0585276 -0.1625401 -2.6999505 -0.1807955 -0.0168546 -0.2301172 -2.3562174 18 O -2.3562174 -0.0168546 0.2301172 -0.0585276 -2.2965290 0.2690324 0.1807955 0.1625401 -2.6999505 19 O -2.6999505 0.1807955 -0.1625401 0.2301172 -2.3562174 0.0168546 -0.2690324 0.0585276 -2.2965290 20 O -2.3562174 0.0168546 -0.2301172 0.0585276 -2.2965290 0.2690324 -0.1807955 0.1625401 -2.6999505 21 O -2.6999505 0.1807955 0.1625401 0.2301172 -2.3562174 -0.0168546 0.2690324 -0.0585276 -2.2965290 22 O -2.3562174 0.0168546 0.2301172 0.0585276 -2.2965290 -0.2690324 0.1807955 -0.1625401 -2.6999505 23 O -2.6999505 -0.1807955 0.1625401 -0.2301172 -2.3562174 0.0168546 0.2690324 0.0585276 -2.2965290 24 O -2.6999505 -0.1807955 -0.1625401 -0.2301172 -2.3562174 -0.0168546 -0.2690324 -0.0585276 -2.2965290 25 Y 3.4762022 0.0000000 0.0000000 0.0000000 3.5393447 -0.3574014 0.0000000 -0.4035655 3.8902316 26 Y 3.5393447 0.3574014 0.0000000 0.4035655 3.8902316 0.0000000 0.0000000 0.0000000 3.4762022 27 Y 3.8902316 0.0000000 0.4035655 0.0000000 3.4762022 0.0000000 0.3574014 0.0000000 3.5393447 28 Y 3.5393447 -0.3574014 0.0000000 -0.4035655 3.8902316 0.0000000 0.0000000 0.0000000 3.4762022 29 Y 3.8902316 0.0000000 -0.4035655 0.0000000 3.4762022 0.0000000 -0.3574014 0.0000000 3.5393447 30 Y 3.4762022 0.0000000 0.0000000 0.0000000 3.5393447 0.3574014 0.0000000 0.4035655 3.8902316 31 Y 3.4762022 0.0000000 0.0000000 0.0000000 3.5393447 -0.3574014 0.0000000 -0.4035655 3.8902316 32 Y 3.5393447 0.3574014 0.0000000 0.4035655 3.8902316 0.0000000 0.0000000 0.0000000 3.4762022 33 Y 3.8902316 0.0000000 0.4035655 0.0000000 3.4762022 0.0000000 0.3574014 0.0000000 3.5393447 34 Y 3.5393447 -0.3574014 0.0000000 -0.4035655 3.8902316 0.0000000 0.0000000 0.0000000 3.4762022 35 Y 3.8902316 0.0000000 -0.4035655 0.0000000 3.4762022 0.0000000 -0.3574014 0.0000000 3.5393447 36 Y 3.4762022 0.0000000 0.0000000 0.0000000 3.5393447 0.3574014 0.0000000 0.4035655 3.8902316 37 Y 3.7996154 0.4867647 0.4468665 0.4468665 3.7996154 -0.4867647 0.4867647 -0.4468665 3.7996154 38 Y 3.7996154 0.4867647 -0.4468665 0.4468665 3.7996154 0.4867647 -0.4867647 0.4468665 3.7996154 39 Y 3.7996154 -0.4867647 0.4468665 -0.4468665 3.7996154 0.4867647 0.4867647 0.4468665 3.7996154 40 Y 3.7996154 -0.4867647 -0.4468665 -0.4468665 3.7996154 -0.4867647 -0.4867647 -0.4468665 3.7996154 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 100 / 240 - Time: 0.352 Solver_block: 200 / 240 - Time: 0.352 Solver_block: 240 / 240 - Time: 0.170 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.887 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:12:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:12:43]------------------------- Compiled with OpenMP support (max 48 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 -5.270674150000000 5.270674150000000 5.270674150000000 b 5.270674150000000 -5.270674150000000 5.270674150000000 c 5.270674150000000 5.270674150000000 -5.270674150000000 Atomic positions (fractional): 1 O 0.46872753729197 0.73922579452222 0.01094223555774 15.999 2 O 0.27171644103552 0.76077420547778 0.22950174276975 15.999 3 O 0.22828355896448 0.45778530173423 0.48905776444226 15.999 4 O 0.27049825723025 0.03127246270803 0.04221469826577 15.999 5 O 0.04221469826577 0.27049825723025 0.03127246270803 15.999 6 O 0.73922579452222 0.01094223555774 0.46872753729197 15.999 7 O 0.22950174276975 0.27171644103552 0.76077420547778 15.999 8 O 0.45778530173423 0.48905776444226 0.22828355896448 15.999 9 O 0.01094223555774 0.46872753729197 0.73922579452222 15.999 10 O 0.76077420547778 0.22950174276975 0.27171644103552 15.999 11 O 0.48905776444226 0.22828355896448 0.45778530173423 15.999 12 O 0.03127246270803 0.04221469826577 0.27049825723025 15.999 13 O 0.53127246270803 0.26077420547778 0.98905776444226 15.999 14 O 0.72828355896448 0.23922579452222 0.77049825723025 15.999 15 O 0.77171644103552 0.54221469826577 0.51094223555774 15.999 16 O 0.72950174276975 0.96872753729197 0.95778530173423 15.999 17 O 0.96872753729197 0.95778530173423 0.72950174276975 15.999 18 O 0.51094223555774 0.77171644103552 0.54221469826577 15.999 19 O 0.23922579452222 0.77049825723025 0.72828355896448 15.999 20 O 0.98905776444226 0.53127246270803 0.26077420547778 15.999 21 O 0.54221469826577 0.51094223555774 0.77171644103552 15.999 22 O 0.77049825723025 0.72828355896448 0.23922579452222 15.999 23 O 0.26077420547778 0.98905776444226 0.53127246270803 15.999 24 O 0.95778530173423 0.72950174276975 0.96872753729197 15.999 25 Y 0.25000000000000 0.03271081198329 0.78271081198329 88.906 26 Y 0.46728918801671 0.71728918801671 0.75000000000000 88.906 27 Y 0.71728918801671 0.75000000000000 0.46728918801671 88.906 28 Y 0.03271081198329 0.78271081198329 0.25000000000000 88.906 29 Y 0.78271081198329 0.25000000000000 0.03271081198329 88.906 30 Y 0.75000000000000 0.46728918801671 0.71728918801671 88.906 31 Y 0.75000000000000 0.96728918801671 0.21728918801671 88.906 32 Y 0.53271081198329 0.28271081198329 0.25000000000000 88.906 33 Y 0.28271081198329 0.25000000000000 0.53271081198329 88.906 34 Y 0.96728918801671 0.21728918801671 0.75000000000000 88.906 35 Y 0.21728918801671 0.75000000000000 0.96728918801671 88.906 36 Y 0.25000000000000 0.53271081198329 0.28271081198329 88.906 37 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 38 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 39 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 40 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.541348299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.541348299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.541348299999999 Atomic positions (fractional): 1 O 0.14072024639400 0.87022198916375 0.59850554812822 15.999 > 1 2 O 0.35927975360600 0.87022198916375 0.40149445187178 15.999 > 2 3 O 0.35927975360600 0.12977801083625 0.09850554812822 15.999 > 3 4 O 0.40149445187178 0.64072024639400 0.62977801083625 15.999 > 4 5 O 0.12977801083625 0.90149445187178 0.14072024639400 15.999 > 5 6 O 0.37022198916375 0.09850554812822 0.64072024639400 15.999 > 6 7 O 0.40149445187178 0.35927975360600 0.87022198916375 15.999 > 7 8 O 0.12977801083625 0.09850554812822 0.35927975360600 15.999 > 8 9 O 0.59850554812822 0.14072024639400 0.87022198916375 15.999 > 9 10 O 0.37022198916375 0.90149445187178 0.85927975360600 15.999 > 10 11 O 0.59850554812822 0.85927975360600 0.62977801083625 15.999 > 11 12 O 0.14072024639400 0.12977801083625 0.90149445187178 15.999 > 12 13 O 0.35927975360600 0.62977801083625 0.90149445187178 15.999 > 13 14 O 0.14072024639400 0.62977801083625 0.09850554812822 15.999 > 14 15 O 0.14072024639400 0.37022198916375 0.40149445187178 15.999 > 15 16 O 0.09850554812822 0.85927975360600 0.87022198916375 15.999 > 16 17 O 0.35927975360600 0.37022198916375 0.59850554812822 15.999 > 17 18 O 0.90149445187178 0.64072024639400 0.87022198916375 15.999 > 18 19 O 0.12977801083625 0.59850554812822 0.64072024639400 15.999 > 19 20 O 0.90149445187178 0.35927975360600 0.62977801083625 15.999 > 20 21 O 0.37022198916375 0.40149445187178 0.14072024639400 15.999 > 21 22 O 0.09850554812822 0.14072024639400 0.62977801083625 15.999 > 22 23 O 0.12977801083625 0.40149445187178 0.85927975360600 15.999 > 23 24 O 0.37022198916375 0.59850554812822 0.35927975360600 15.999 > 24 25 O 0.64072024639400 0.37022198916375 0.09850554812822 15.999 > 1 26 O 0.85927975360600 0.37022198916375 0.90149445187178 15.999 > 2 27 O 0.85927975360600 0.62977801083625 0.59850554812822 15.999 > 3 28 O 0.90149445187178 0.14072024639400 0.12977801083625 15.999 > 4 29 O 0.62977801083625 0.40149445187178 0.64072024639400 15.999 > 5 30 O 0.87022198916375 0.59850554812822 0.14072024639400 15.999 > 6 31 O 0.90149445187178 0.85927975360600 0.37022198916375 15.999 > 7 32 O 0.62977801083625 0.59850554812822 0.85927975360600 15.999 > 8 33 O 0.09850554812822 0.64072024639400 0.37022198916375 15.999 > 9 34 O 0.87022198916375 0.40149445187178 0.35927975360600 15.999 > 10 35 O 0.09850554812822 0.35927975360600 0.12977801083625 15.999 > 11 36 O 0.64072024639400 0.62977801083625 0.40149445187178 15.999 > 12 37 O 0.85927975360600 0.12977801083625 0.40149445187178 15.999 > 13 38 O 0.64072024639400 0.12977801083625 0.59850554812822 15.999 > 14 39 O 0.64072024639400 0.87022198916375 0.90149445187178 15.999 > 15 40 O 0.59850554812822 0.35927975360600 0.37022198916375 15.999 > 16 41 O 0.85927975360600 0.87022198916375 0.09850554812822 15.999 > 17 42 O 0.40149445187178 0.14072024639400 0.37022198916375 15.999 > 18 43 O 0.62977801083625 0.09850554812822 0.14072024639400 15.999 > 19 44 O 0.40149445187178 0.85927975360600 0.12977801083625 15.999 > 20 45 O 0.87022198916375 0.90149445187178 0.64072024639400 15.999 > 21 46 O 0.59850554812822 0.64072024639400 0.12977801083625 15.999 > 22 47 O 0.62977801083625 0.90149445187178 0.35927975360600 15.999 > 23 48 O 0.87022198916375 0.09850554812822 0.85927975360600 15.999 > 24 49 Y 0.28271081198329 0.50000000000000 0.75000000000000 88.906 > 49 50 Y 0.50000000000000 0.25000000000000 0.21728918801671 88.906 > 50 51 Y 0.25000000000000 0.21728918801671 0.50000000000000 88.906 > 51 52 Y 0.00000000000000 0.25000000000000 0.78271081198329 88.906 > 52 53 Y 0.75000000000000 0.28271081198329 0.50000000000000 88.906 > 53 54 Y 0.71728918801671 0.00000000000000 0.75000000000000 88.906 > 54 55 Y 0.21728918801671 0.00000000000000 0.75000000000000 88.906 > 55 56 Y 0.00000000000000 0.25000000000000 0.28271081198329 88.906 > 56 57 Y 0.25000000000000 0.28271081198329 0.00000000000000 88.906 > 57 58 Y 0.50000000000000 0.25000000000000 0.71728918801671 88.906 > 58 59 Y 0.75000000000000 0.21728918801671 0.00000000000000 88.906 > 59 60 Y 0.78271081198329 0.50000000000000 0.75000000000000 88.906 > 60 61 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 61 62 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 62 63 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 63 64 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 64 65 Y 0.78271081198329 0.00000000000000 0.25000000000000 88.906 > 49 66 Y 0.00000000000000 0.75000000000000 0.71728918801671 88.906 > 50 67 Y 0.75000000000000 0.71728918801671 0.00000000000000 88.906 > 51 68 Y 0.50000000000000 0.75000000000000 0.28271081198329 88.906 > 52 69 Y 0.25000000000000 0.78271081198329 0.00000000000000 88.906 > 53 70 Y 0.21728918801671 0.50000000000000 0.25000000000000 88.906 > 54 71 Y 0.71728918801671 0.50000000000000 0.25000000000000 88.906 > 55 72 Y 0.50000000000000 0.75000000000000 0.78271081198329 88.906 > 56 73 Y 0.75000000000000 0.78271081198329 0.50000000000000 88.906 > 57 74 Y 0.00000000000000 0.75000000000000 0.21728918801671 88.906 > 58 75 Y 0.25000000000000 0.71728918801671 0.50000000000000 88.906 > 59 76 Y 0.28271081198329 0.00000000000000 0.25000000000000 88.906 > 60 77 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 61 78 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 62 79 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 63 80 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0817478 0.0000000 0.0000000 0.0000000 4.0817478 0.0000000 0.0000000 0.0000000 4.0817478 -------------------------- Born effective charges -------------------------- 1 O -2.2965290 0.2690324 0.0585276 0.1625401 -2.6999505 -0.1807955 0.0168546 -0.2301172 -2.3562174 2 O -2.2965290 -0.2690324 0.0585276 -0.1625401 -2.6999505 0.1807955 0.0168546 0.2301172 -2.3562174 3 O -2.2965290 0.2690324 -0.0585276 0.1625401 -2.6999505 0.1807955 -0.0168546 0.2301172 -2.3562174 4 O -2.3562174 -0.0168546 -0.2301172 -0.0585276 -2.2965290 -0.2690324 -0.1807955 -0.1625401 -2.6999505 5 O -2.6999505 -0.1807955 -0.1625401 -0.2301172 -2.3562174 -0.0168546 -0.2690324 -0.0585276 -2.2965290 6 O -2.6999505 -0.1807955 0.1625401 -0.2301172 -2.3562174 0.0168546 0.2690324 0.0585276 -2.2965290 7 O -2.3562174 0.0168546 0.2301172 0.0585276 -2.2965290 -0.2690324 0.1807955 -0.1625401 -2.6999505 8 O -2.6999505 0.1807955 0.1625401 0.2301172 -2.3562174 -0.0168546 0.2690324 -0.0585276 -2.2965290 9 O -2.3562174 0.0168546 -0.2301172 0.0585276 -2.2965290 0.2690324 -0.1807955 0.1625401 -2.6999505 10 O -2.6999505 0.1807955 -0.1625401 0.2301172 -2.3562174 0.0168546 -0.2690324 0.0585276 -2.2965290 11 O -2.3562174 -0.0168546 0.2301172 -0.0585276 -2.2965290 0.2690324 0.1807955 0.1625401 -2.6999505 12 O -2.2965290 -0.2690324 -0.0585276 -0.1625401 -2.6999505 -0.1807955 -0.0168546 -0.2301172 -2.3562174 13 O -2.2965290 0.2690324 0.0585276 0.1625401 -2.6999505 -0.1807955 0.0168546 -0.2301172 -2.3562174 14 O -2.2965290 -0.2690324 0.0585276 -0.1625401 -2.6999505 0.1807955 0.0168546 0.2301172 -2.3562174 15 O -2.2965290 0.2690324 -0.0585276 0.1625401 -2.6999505 0.1807955 -0.0168546 0.2301172 -2.3562174 16 O -2.3562174 -0.0168546 -0.2301172 -0.0585276 -2.2965290 -0.2690324 -0.1807955 -0.1625401 -2.6999505 17 O -2.2965290 -0.2690324 -0.0585276 -0.1625401 -2.6999505 -0.1807955 -0.0168546 -0.2301172 -2.3562174 18 O -2.3562174 -0.0168546 0.2301172 -0.0585276 -2.2965290 0.2690324 0.1807955 0.1625401 -2.6999505 19 O -2.6999505 0.1807955 -0.1625401 0.2301172 -2.3562174 0.0168546 -0.2690324 0.0585276 -2.2965290 20 O -2.3562174 0.0168546 -0.2301172 0.0585276 -2.2965290 0.2690324 -0.1807955 0.1625401 -2.6999505 21 O -2.6999505 0.1807955 0.1625401 0.2301172 -2.3562174 -0.0168546 0.2690324 -0.0585276 -2.2965290 22 O -2.3562174 0.0168546 0.2301172 0.0585276 -2.2965290 -0.2690324 0.1807955 -0.1625401 -2.6999505 23 O -2.6999505 -0.1807955 0.1625401 -0.2301172 -2.3562174 0.0168546 0.2690324 0.0585276 -2.2965290 24 O -2.6999505 -0.1807955 -0.1625401 -0.2301172 -2.3562174 -0.0168546 -0.2690324 -0.0585276 -2.2965290 25 Y 3.4762022 0.0000000 0.0000000 0.0000000 3.5393447 -0.3574014 0.0000000 -0.4035655 3.8902316 26 Y 3.5393447 0.3574014 0.0000000 0.4035655 3.8902316 0.0000000 0.0000000 0.0000000 3.4762022 27 Y 3.8902316 0.0000000 0.4035655 0.0000000 3.4762022 0.0000000 0.3574014 0.0000000 3.5393447 28 Y 3.5393447 -0.3574014 0.0000000 -0.4035655 3.8902316 0.0000000 0.0000000 0.0000000 3.4762022 29 Y 3.8902316 0.0000000 -0.4035655 0.0000000 3.4762022 0.0000000 -0.3574014 0.0000000 3.5393447 30 Y 3.4762022 0.0000000 0.0000000 0.0000000 3.5393447 0.3574014 0.0000000 0.4035655 3.8902316 31 Y 3.4762022 0.0000000 0.0000000 0.0000000 3.5393447 -0.3574014 0.0000000 -0.4035655 3.8902316 32 Y 3.5393447 0.3574014 0.0000000 0.4035655 3.8902316 0.0000000 0.0000000 0.0000000 3.4762022 33 Y 3.8902316 0.0000000 0.4035655 0.0000000 3.4762022 0.0000000 0.3574014 0.0000000 3.5393447 34 Y 3.5393447 -0.3574014 0.0000000 -0.4035655 3.8902316 0.0000000 0.0000000 0.0000000 3.4762022 35 Y 3.8902316 0.0000000 -0.4035655 0.0000000 3.4762022 0.0000000 -0.3574014 0.0000000 3.5393447 36 Y 3.4762022 0.0000000 0.0000000 0.0000000 3.5393447 0.3574014 0.0000000 0.4035655 3.8902316 37 Y 3.7996154 0.4867647 0.4468665 0.4468665 3.7996154 -0.4867647 0.4867647 -0.4468665 3.7996154 38 Y 3.7996154 0.4867647 -0.4468665 0.4468665 3.7996154 0.4867647 -0.4867647 0.4468665 3.7996154 39 Y 3.7996154 -0.4867647 0.4468665 -0.4468665 3.7996154 0.4867647 0.4867647 0.4468665 3.7996154 40 Y 3.7996154 -0.4867647 -0.4468665 -0.4468665 3.7996154 -0.4867647 -0.4867647 -0.4468665 3.7996154 ---------------------------------------------------------------------------- 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: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:12:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:12:55]------------------------- Compiled with OpenMP support (max 48 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 -5.270674150000000 5.270674150000000 5.270674150000000 b 5.270674150000000 -5.270674150000000 5.270674150000000 c 5.270674150000000 5.270674150000000 -5.270674150000000 Atomic positions (fractional): 1 O 0.46872753729197 0.73922579452222 0.01094223555774 15.999 2 O 0.27171644103552 0.76077420547778 0.22950174276975 15.999 3 O 0.22828355896448 0.45778530173423 0.48905776444226 15.999 4 O 0.27049825723025 0.03127246270803 0.04221469826577 15.999 5 O 0.04221469826577 0.27049825723025 0.03127246270803 15.999 6 O 0.73922579452222 0.01094223555774 0.46872753729197 15.999 7 O 0.22950174276975 0.27171644103552 0.76077420547778 15.999 8 O 0.45778530173423 0.48905776444226 0.22828355896448 15.999 9 O 0.01094223555774 0.46872753729197 0.73922579452222 15.999 10 O 0.76077420547778 0.22950174276975 0.27171644103552 15.999 11 O 0.48905776444226 0.22828355896448 0.45778530173423 15.999 12 O 0.03127246270803 0.04221469826577 0.27049825723025 15.999 13 O 0.53127246270803 0.26077420547778 0.98905776444226 15.999 14 O 0.72828355896448 0.23922579452222 0.77049825723025 15.999 15 O 0.77171644103552 0.54221469826577 0.51094223555774 15.999 16 O 0.72950174276975 0.96872753729197 0.95778530173423 15.999 17 O 0.96872753729197 0.95778530173423 0.72950174276975 15.999 18 O 0.51094223555774 0.77171644103552 0.54221469826577 15.999 19 O 0.23922579452222 0.77049825723025 0.72828355896448 15.999 20 O 0.98905776444226 0.53127246270803 0.26077420547778 15.999 21 O 0.54221469826577 0.51094223555774 0.77171644103552 15.999 22 O 0.77049825723025 0.72828355896448 0.23922579452222 15.999 23 O 0.26077420547778 0.98905776444226 0.53127246270803 15.999 24 O 0.95778530173423 0.72950174276975 0.96872753729197 15.999 25 Y 0.25000000000000 0.03271081198329 0.78271081198329 88.906 26 Y 0.46728918801671 0.71728918801671 0.75000000000000 88.906 27 Y 0.71728918801671 0.75000000000000 0.46728918801671 88.906 28 Y 0.03271081198329 0.78271081198329 0.25000000000000 88.906 29 Y 0.78271081198329 0.25000000000000 0.03271081198329 88.906 30 Y 0.75000000000000 0.46728918801671 0.71728918801671 88.906 31 Y 0.75000000000000 0.96728918801671 0.21728918801671 88.906 32 Y 0.53271081198329 0.28271081198329 0.25000000000000 88.906 33 Y 0.28271081198329 0.25000000000000 0.53271081198329 88.906 34 Y 0.96728918801671 0.21728918801671 0.75000000000000 88.906 35 Y 0.21728918801671 0.75000000000000 0.96728918801671 88.906 36 Y 0.25000000000000 0.53271081198329 0.28271081198329 88.906 37 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 38 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 39 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 40 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.541348299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.541348299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.541348299999999 Atomic positions (fractional): 1 O 0.14072024639400 0.87022198916375 0.59850554812822 15.999 > 1 2 O 0.35927975360600 0.87022198916375 0.40149445187178 15.999 > 2 3 O 0.35927975360600 0.12977801083625 0.09850554812822 15.999 > 3 4 O 0.40149445187178 0.64072024639400 0.62977801083625 15.999 > 4 5 O 0.12977801083625 0.90149445187178 0.14072024639400 15.999 > 5 6 O 0.37022198916375 0.09850554812822 0.64072024639400 15.999 > 6 7 O 0.40149445187178 0.35927975360600 0.87022198916375 15.999 > 7 8 O 0.12977801083625 0.09850554812822 0.35927975360600 15.999 > 8 9 O 0.59850554812822 0.14072024639400 0.87022198916375 15.999 > 9 10 O 0.37022198916375 0.90149445187178 0.85927975360600 15.999 > 10 11 O 0.59850554812822 0.85927975360600 0.62977801083625 15.999 > 11 12 O 0.14072024639400 0.12977801083625 0.90149445187178 15.999 > 12 13 O 0.35927975360600 0.62977801083625 0.90149445187178 15.999 > 13 14 O 0.14072024639400 0.62977801083625 0.09850554812822 15.999 > 14 15 O 0.14072024639400 0.37022198916375 0.40149445187178 15.999 > 15 16 O 0.09850554812822 0.85927975360600 0.87022198916375 15.999 > 16 17 O 0.35927975360600 0.37022198916375 0.59850554812822 15.999 > 17 18 O 0.90149445187178 0.64072024639400 0.87022198916375 15.999 > 18 19 O 0.12977801083625 0.59850554812822 0.64072024639400 15.999 > 19 20 O 0.90149445187178 0.35927975360600 0.62977801083625 15.999 > 20 21 O 0.37022198916375 0.40149445187178 0.14072024639400 15.999 > 21 22 O 0.09850554812822 0.14072024639400 0.62977801083625 15.999 > 22 23 O 0.12977801083625 0.40149445187178 0.85927975360600 15.999 > 23 24 O 0.37022198916375 0.59850554812822 0.35927975360600 15.999 > 24 25 O 0.64072024639400 0.37022198916375 0.09850554812822 15.999 > 1 26 O 0.85927975360600 0.37022198916375 0.90149445187178 15.999 > 2 27 O 0.85927975360600 0.62977801083625 0.59850554812822 15.999 > 3 28 O 0.90149445187178 0.14072024639400 0.12977801083625 15.999 > 4 29 O 0.62977801083625 0.40149445187178 0.64072024639400 15.999 > 5 30 O 0.87022198916375 0.59850554812822 0.14072024639400 15.999 > 6 31 O 0.90149445187178 0.85927975360600 0.37022198916375 15.999 > 7 32 O 0.62977801083625 0.59850554812822 0.85927975360600 15.999 > 8 33 O 0.09850554812822 0.64072024639400 0.37022198916375 15.999 > 9 34 O 0.87022198916375 0.40149445187178 0.35927975360600 15.999 > 10 35 O 0.09850554812822 0.35927975360600 0.12977801083625 15.999 > 11 36 O 0.64072024639400 0.62977801083625 0.40149445187178 15.999 > 12 37 O 0.85927975360600 0.12977801083625 0.40149445187178 15.999 > 13 38 O 0.64072024639400 0.12977801083625 0.59850554812822 15.999 > 14 39 O 0.64072024639400 0.87022198916375 0.90149445187178 15.999 > 15 40 O 0.59850554812822 0.35927975360600 0.37022198916375 15.999 > 16 41 O 0.85927975360600 0.87022198916375 0.09850554812822 15.999 > 17 42 O 0.40149445187178 0.14072024639400 0.37022198916375 15.999 > 18 43 O 0.62977801083625 0.09850554812822 0.14072024639400 15.999 > 19 44 O 0.40149445187178 0.85927975360600 0.12977801083625 15.999 > 20 45 O 0.87022198916375 0.90149445187178 0.64072024639400 15.999 > 21 46 O 0.59850554812822 0.64072024639400 0.12977801083625 15.999 > 22 47 O 0.62977801083625 0.90149445187178 0.35927975360600 15.999 > 23 48 O 0.87022198916375 0.09850554812822 0.85927975360600 15.999 > 24 49 Y 0.28271081198329 0.50000000000000 0.75000000000000 88.906 > 49 50 Y 0.50000000000000 0.25000000000000 0.21728918801671 88.906 > 50 51 Y 0.25000000000000 0.21728918801671 0.50000000000000 88.906 > 51 52 Y 0.00000000000000 0.25000000000000 0.78271081198329 88.906 > 52 53 Y 0.75000000000000 0.28271081198329 0.50000000000000 88.906 > 53 54 Y 0.71728918801671 0.00000000000000 0.75000000000000 88.906 > 54 55 Y 0.21728918801671 0.00000000000000 0.75000000000000 88.906 > 55 56 Y 0.00000000000000 0.25000000000000 0.28271081198329 88.906 > 56 57 Y 0.25000000000000 0.28271081198329 0.00000000000000 88.906 > 57 58 Y 0.50000000000000 0.25000000000000 0.71728918801671 88.906 > 58 59 Y 0.75000000000000 0.21728918801671 0.00000000000000 88.906 > 59 60 Y 0.78271081198329 0.50000000000000 0.75000000000000 88.906 > 60 61 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 61 62 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 62 63 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 63 64 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 64 65 Y 0.78271081198329 0.00000000000000 0.25000000000000 88.906 > 49 66 Y 0.00000000000000 0.75000000000000 0.71728918801671 88.906 > 50 67 Y 0.75000000000000 0.71728918801671 0.00000000000000 88.906 > 51 68 Y 0.50000000000000 0.75000000000000 0.28271081198329 88.906 > 52 69 Y 0.25000000000000 0.78271081198329 0.00000000000000 88.906 > 53 70 Y 0.21728918801671 0.50000000000000 0.25000000000000 88.906 > 54 71 Y 0.71728918801671 0.50000000000000 0.25000000000000 88.906 > 55 72 Y 0.50000000000000 0.75000000000000 0.78271081198329 88.906 > 56 73 Y 0.75000000000000 0.78271081198329 0.50000000000000 88.906 > 57 74 Y 0.00000000000000 0.75000000000000 0.21728918801671 88.906 > 58 75 Y 0.25000000000000 0.71728918801671 0.50000000000000 88.906 > 59 76 Y 0.28271081198329 0.00000000000000 0.25000000000000 88.906 > 60 77 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 61 78 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 62 79 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 63 80 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0817478 0.0000000 0.0000000 0.0000000 4.0817478 0.0000000 0.0000000 0.0000000 4.0817478 -------------------------- Born effective charges -------------------------- 1 O -2.2965290 0.2690324 0.0585276 0.1625401 -2.6999505 -0.1807955 0.0168546 -0.2301172 -2.3562174 2 O -2.2965290 -0.2690324 0.0585276 -0.1625401 -2.6999505 0.1807955 0.0168546 0.2301172 -2.3562174 3 O -2.2965290 0.2690324 -0.0585276 0.1625401 -2.6999505 0.1807955 -0.0168546 0.2301172 -2.3562174 4 O -2.3562174 -0.0168546 -0.2301172 -0.0585276 -2.2965290 -0.2690324 -0.1807955 -0.1625401 -2.6999505 5 O -2.6999505 -0.1807955 -0.1625401 -0.2301172 -2.3562174 -0.0168546 -0.2690324 -0.0585276 -2.2965290 6 O -2.6999505 -0.1807955 0.1625401 -0.2301172 -2.3562174 0.0168546 0.2690324 0.0585276 -2.2965290 7 O -2.3562174 0.0168546 0.2301172 0.0585276 -2.2965290 -0.2690324 0.1807955 -0.1625401 -2.6999505 8 O -2.6999505 0.1807955 0.1625401 0.2301172 -2.3562174 -0.0168546 0.2690324 -0.0585276 -2.2965290 9 O -2.3562174 0.0168546 -0.2301172 0.0585276 -2.2965290 0.2690324 -0.1807955 0.1625401 -2.6999505 10 O -2.6999505 0.1807955 -0.1625401 0.2301172 -2.3562174 0.0168546 -0.2690324 0.0585276 -2.2965290 11 O -2.3562174 -0.0168546 0.2301172 -0.0585276 -2.2965290 0.2690324 0.1807955 0.1625401 -2.6999505 12 O -2.2965290 -0.2690324 -0.0585276 -0.1625401 -2.6999505 -0.1807955 -0.0168546 -0.2301172 -2.3562174 13 O -2.2965290 0.2690324 0.0585276 0.1625401 -2.6999505 -0.1807955 0.0168546 -0.2301172 -2.3562174 14 O -2.2965290 -0.2690324 0.0585276 -0.1625401 -2.6999505 0.1807955 0.0168546 0.2301172 -2.3562174 15 O -2.2965290 0.2690324 -0.0585276 0.1625401 -2.6999505 0.1807955 -0.0168546 0.2301172 -2.3562174 16 O -2.3562174 -0.0168546 -0.2301172 -0.0585276 -2.2965290 -0.2690324 -0.1807955 -0.1625401 -2.6999505 17 O -2.2965290 -0.2690324 -0.0585276 -0.1625401 -2.6999505 -0.1807955 -0.0168546 -0.2301172 -2.3562174 18 O -2.3562174 -0.0168546 0.2301172 -0.0585276 -2.2965290 0.2690324 0.1807955 0.1625401 -2.6999505 19 O -2.6999505 0.1807955 -0.1625401 0.2301172 -2.3562174 0.0168546 -0.2690324 0.0585276 -2.2965290 20 O -2.3562174 0.0168546 -0.2301172 0.0585276 -2.2965290 0.2690324 -0.1807955 0.1625401 -2.6999505 21 O -2.6999505 0.1807955 0.1625401 0.2301172 -2.3562174 -0.0168546 0.2690324 -0.0585276 -2.2965290 22 O -2.3562174 0.0168546 0.2301172 0.0585276 -2.2965290 -0.2690324 0.1807955 -0.1625401 -2.6999505 23 O -2.6999505 -0.1807955 0.1625401 -0.2301172 -2.3562174 0.0168546 0.2690324 0.0585276 -2.2965290 24 O -2.6999505 -0.1807955 -0.1625401 -0.2301172 -2.3562174 -0.0168546 -0.2690324 -0.0585276 -2.2965290 25 Y 3.4762022 0.0000000 0.0000000 0.0000000 3.5393447 -0.3574014 0.0000000 -0.4035655 3.8902316 26 Y 3.5393447 0.3574014 0.0000000 0.4035655 3.8902316 0.0000000 0.0000000 0.0000000 3.4762022 27 Y 3.8902316 0.0000000 0.4035655 0.0000000 3.4762022 0.0000000 0.3574014 0.0000000 3.5393447 28 Y 3.5393447 -0.3574014 0.0000000 -0.4035655 3.8902316 0.0000000 0.0000000 0.0000000 3.4762022 29 Y 3.8902316 0.0000000 -0.4035655 0.0000000 3.4762022 0.0000000 -0.3574014 0.0000000 3.5393447 30 Y 3.4762022 0.0000000 0.0000000 0.0000000 3.5393447 0.3574014 0.0000000 0.4035655 3.8902316 31 Y 3.4762022 0.0000000 0.0000000 0.0000000 3.5393447 -0.3574014 0.0000000 -0.4035655 3.8902316 32 Y 3.5393447 0.3574014 0.0000000 0.4035655 3.8902316 0.0000000 0.0000000 0.0000000 3.4762022 33 Y 3.8902316 0.0000000 0.4035655 0.0000000 3.4762022 0.0000000 0.3574014 0.0000000 3.5393447 34 Y 3.5393447 -0.3574014 0.0000000 -0.4035655 3.8902316 0.0000000 0.0000000 0.0000000 3.4762022 35 Y 3.8902316 0.0000000 -0.4035655 0.0000000 3.4762022 0.0000000 -0.3574014 0.0000000 3.5393447 36 Y 3.4762022 0.0000000 0.0000000 0.0000000 3.5393447 0.3574014 0.0000000 0.4035655 3.8902316 37 Y 3.7996154 0.4867647 0.4468665 0.4468665 3.7996154 -0.4867647 0.4867647 -0.4468665 3.7996154 38 Y 3.7996154 0.4867647 -0.4468665 0.4468665 3.7996154 0.4867647 -0.4867647 0.4468665 3.7996154 39 Y 3.7996154 -0.4867647 0.4468665 -0.4468665 3.7996154 0.4867647 0.4867647 0.4468665 3.7996154 40 Y 3.7996154 -0.4867647 -0.4468665 -0.4468665 3.7996154 -0.4867647 -0.4867647 -0.4468665 3.7996154 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.50, 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 3.239 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.807 ( 0.000 0.000 0.000) 0.000 3.807 ( 0.000 0.000 0.000) 0.000 3.807 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.756 ( 0.000 0.000 0.000) 0.000 5.756 ( 0.000 0.000 0.000) 0.000 5.756 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 6.790 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.111 ( 0.000 0.000 0.000) 0.000 7.111 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 8.710 ( 0.000 0.000 0.000) 0.000 8.710 ( 0.000 0.000 0.000) 0.000 8.710 ( 0.000 0.000 0.000) 0.000 8.854 ( 0.000 0.000 0.000) 0.000 8.854 ( 0.000 0.000 0.000) 0.000 8.854 ( 0.000 0.000 0.000) 0.000 9.170 ( 0.000 0.000 0.000) 0.000 9.370 ( 0.000 0.000 0.000) 0.000 9.370 ( 0.000 0.000 0.000) 0.000 9.370 ( 0.000 0.000 0.000) 0.000 9.476 ( 0.000 0.000 0.000) 0.000 9.476 ( 0.000 0.000 0.000) 0.000 9.476 ( 0.000 0.000 0.000) 0.000 9.540 ( 0.000 0.000 0.000) 0.000 9.540 ( 0.000 0.000 0.000) 0.000 9.540 ( 0.000 0.000 0.000) 0.000 9.758 ( 0.000 0.000 0.000) 0.000 9.758 ( 0.000 0.000 0.000) 0.000 9.774 ( 0.000 0.000 0.000) 0.000 9.774 ( 0.000 0.000 0.000) 0.000 9.774 ( 0.000 0.000 0.000) 0.000 10.311 ( 0.000 0.000 0.000) 0.000 10.311 ( 0.000 0.000 0.000) 0.000 10.311 ( 0.000 0.000 0.000) 0.000 10.385 ( 0.000 0.000 0.000) 0.000 10.385 ( 0.000 0.000 0.000) 0.000 10.385 ( 0.000 0.000 0.000) 0.000 10.423 ( 0.000 0.000 0.000) 0.000 10.423 ( 0.000 0.000 0.000) 0.000 10.654 ( 0.000 0.000 0.000) 0.000 10.799 ( 0.000 0.000 0.000) 0.000 10.799 ( 0.000 0.000 0.000) 0.000 10.799 ( 0.000 0.000 0.000) 0.000 11.287 ( 0.000 0.000 0.000) 0.000 11.287 ( 0.000 0.000 0.000) 0.000 11.287 ( 0.000 0.000 0.000) 0.000 11.380 ( 0.000 0.000 0.000) 0.000 11.380 ( 0.000 0.000 0.000) 0.000 11.613 ( 0.000 0.000 0.000) 0.000 11.613 ( 0.000 0.000 0.000) 0.000 11.731 ( 0.000 0.000 0.000) 0.000 11.731 ( 0.000 0.000 0.000) 0.000 11.731 ( 0.000 0.000 0.000) 0.000 12.031 ( 0.000 0.000 0.000) 0.000 12.031 ( 0.000 0.000 0.000) 0.000 12.031 ( 0.000 0.000 0.000) 0.000 12.511 ( 0.000 0.000 0.000) 0.000 12.862 ( 0.000 0.000 0.000) 0.000 12.862 ( 0.000 0.000 0.000) 0.000 12.862 ( 0.000 0.000 0.000) 0.000 13.072 ( 0.000 0.000 0.000) 0.000 13.449 ( 0.000 0.000 0.000) 0.000 13.449 ( 0.000 0.000 0.000) 0.000 13.449 ( 0.000 0.000 0.000) 0.000 13.740 ( 0.000 0.000 0.000) 0.000 13.740 ( 0.000 0.000 0.000) 0.000 13.740 ( 0.000 0.000 0.000) 0.000 14.226 ( 0.000 0.000 0.000) 0.000 14.226 ( 0.000 0.000 0.000) 0.000 14.226 ( 0.000 0.000 0.000) 0.000 15.061 ( 0.000 0.000 0.000) 0.000 15.675 ( 0.000 0.000 0.000) 0.000 15.675 ( 0.000 0.000 0.000) 0.000 15.675 ( 0.000 0.000 0.000) 0.000 16.473 ( 0.000 0.000 0.000) 0.000 16.473 ( 0.000 0.000 0.000) 0.000 16.473 ( 0.000 0.000 0.000) 0.000 16.651 ( 0.000 0.000 0.000) 0.000 16.822 ( 0.000 0.000 0.000) 0.000 16.822 ( 0.000 0.000 0.000) 0.000 17.301 ( 0.000 0.000 0.000) 0.000 17.301 ( 0.000 0.000 0.000) 0.000 17.513 ( 0.000 0.000 0.000) 0.000 17.513 ( 0.000 0.000 0.000) 0.000 17.513 ( 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| 0.715 ( 0.000 26.257 26.749) 37.482 0.788 ( -0.000 28.371 27.880) 39.777 1.255 ( 0.000 45.635 45.661) 64.556 3.214 ( -0.000 -3.434 -3.442) 4.862 3.409 ( -0.000 -3.873 -7.607) 8.536 3.430 ( 0.000 -4.869 -1.587) 5.121 3.486 ( 0.000 -0.631 0.427) 0.762 3.691 ( -0.000 1.740 0.968) 1.991 3.715 ( 0.000 -2.544 -2.074) 3.282 3.823 ( 0.000 -1.671 -1.231) 2.075 3.941 ( -0.000 3.157 1.104) 3.344 4.023 ( 0.000 4.260 7.316) 8.466 4.036 ( -0.000 6.416 -3.354) 7.240 4.053 ( 0.000 -0.318 9.489) 9.494 4.112 ( -0.000 9.108 7.274) 11.656 4.299 ( -0.000 -9.708 -15.840) 18.578 4.353 ( 0.000 -16.814 -6.242) 17.936 4.435 ( -0.000 -4.652 -8.526) 9.712 4.668 ( -0.000 -4.622 -6.477) 7.957 4.913 ( -0.000 -3.211 -3.396) 4.674 4.928 ( 0.000 -7.927 -3.350) 8.606 5.033 ( -0.000 2.729 1.023) 2.914 5.157 ( -0.000 -6.073 -6.170) 8.657 5.246 ( -0.000 5.026 -7.129) 8.723 5.287 ( 0.000 -2.739 -0.827) 2.862 5.290 ( 0.000 -5.125 -1.312) 5.290 5.405 ( 0.000 -3.950 1.936) 4.398 5.462 ( 0.000 1.946 5.247) 5.597 5.606 ( 0.000 -4.426 -3.598) 5.704 5.764 ( -0.000 5.902 -2.977) 6.610 5.780 ( -0.000 8.163 -8.623) 11.874 5.799 ( 0.000 -10.089 9.276) 13.705 6.010 ( 0.000 12.428 14.012) 18.729 6.552 ( -0.000 -17.964 -18.830) 26.025 6.734 ( 0.000 -6.324 -4.198) 7.591 6.861 ( -0.000 -2.191 -7.831) 8.131 6.867 ( 0.000 -5.444 0.561) 5.473 7.085 ( -0.000 8.175 -3.425) 8.863 7.100 ( -0.000 7.922 -2.964) 8.459 7.120 ( 0.000 -6.446 8.365) 10.561 7.177 ( 0.000 -0.200 9.388) 9.390 7.251 ( -0.000 7.576 6.603) 10.050 7.374 ( -0.000 12.062 7.935) 14.438 7.390 ( 0.000 12.368 12.426) 17.532 7.442 ( 0.000 10.600 11.987) 16.002 8.675 ( -0.000 -0.548 -3.852) 3.890 8.741 ( 0.000 -4.620 0.181) 4.624 8.759 ( -0.000 -4.051 -9.514) 10.340 8.774 ( 0.000 -4.673 1.382) 4.873 8.799 ( -0.000 -4.020 -4.331) 5.910 9.114 ( -0.000 -0.712 -5.353) 5.401 9.159 ( 0.000 -0.322 -0.229) 0.396 9.304 ( 0.000 -6.869 -3.527) 7.722 9.323 ( -0.000 -4.930 -8.080) 9.465 9.327 ( -0.000 -0.155 -4.725) 4.728 9.341 ( 0.000 -6.609 -1.022) 6.688 9.407 ( 0.000 -4.885 2.541) 5.507 9.459 ( 0.000 -5.082 -3.114) 5.960 9.462 ( -0.000 0.439 -5.840) 5.856 9.642 ( 0.000 -6.414 3.487) 7.300 9.671 ( -0.000 12.199 0.833) 12.227 9.745 ( -0.000 3.206 -0.218) 3.213 9.809 ( 0.000 2.875 3.762) 4.735 9.820 ( -0.000 5.094 0.698) 5.141 9.859 ( 0.000 0.925 6.088) 6.158 10.189 ( 0.000 -0.918 1.792) 2.013 10.234 ( 0.000 -5.995 -0.745) 6.041 10.236 ( -0.000 -0.336 -4.066) 4.080 10.336 ( -0.000 4.324 1.018) 4.442 10.405 ( 0.000 -0.017 3.001) 3.001 10.432 ( 0.000 0.252 1.838) 1.855 10.477 ( -0.000 8.910 -3.179) 9.460 10.505 ( 0.000 0.012 10.393) 10.393 10.572 ( -0.000 9.861 8.331) 12.910 10.731 ( 0.000 4.518 4.669) 6.498 10.806 ( -0.000 4.652 -3.114) 5.598 10.833 ( 0.000 -0.573 6.550) 6.575 11.205 ( 0.000 -6.073 -5.839) 8.425 11.247 ( -0.000 -2.656 -2.947) 3.968 11.263 ( 0.000 -1.772 -1.752) 2.492 11.399 ( -0.000 1.371 1.094) 1.754 11.427 ( 0.000 3.226 3.300) 4.615 11.519 ( 0.000 -5.725 -5.143) 7.695 11.576 ( -0.000 -1.817 -2.680) 3.237 11.731 ( 0.000 -1.755 2.049) 2.698 11.741 ( -0.000 2.022 -1.929) 2.794 11.794 ( 0.000 3.071 3.511) 4.665 11.966 ( 0.000 -3.416 -1.507) 3.734 11.991 ( -0.000 -0.333 -3.635) 3.650 11.997 ( 0.000 -2.830 -1.358) 3.139 12.488 ( -0.000 -1.858 -1.879) 2.643 12.646 ( -0.000 -11.018 -11.044) 15.600 12.850 ( 0.000 -1.919 0.591) 2.008 12.905 ( -0.000 3.915 1.063) 4.057 13.196 ( 0.000 4.549 5.023) 6.777 13.393 ( -0.000 0.690 -0.837) 1.085 13.456 ( 0.000 -1.964 3.104) 3.673 13.482 ( -0.000 4.155 0.615) 4.200 13.724 ( -0.000 1.310 -3.660) 3.888 13.728 ( 0.000 -3.154 1.673) 3.570 13.786 ( 0.000 3.010 3.108) 4.326 14.181 ( -0.000 -1.782 -2.566) 3.124 14.207 ( 0.000 -2.988 0.297) 3.003 14.214 ( -0.000 0.394 -2.102) 2.138 15.079 ( 0.000 1.697 1.721) 2.417 15.685 ( 0.000 -3.599 2.867) 4.601 15.693 ( -0.000 4.985 -2.317) 5.497 15.787 ( -0.000 7.952 6.957) 10.566 15.826 ( 0.000 -2.444 -0.670) 2.534 16.443 ( 0.000 -2.145 -1.367) 2.544 16.509 ( -0.000 2.929 2.024) 3.560 16.683 ( 0.000 1.487 1.559) 2.154 16.827 ( 0.000 0.212 1.410) 1.426 16.872 ( -0.000 3.801 2.617) 4.615 17.222 ( -0.000 -4.660 -4.816) 6.702 17.272 ( 0.000 -2.096 -1.748) 2.729 17.492 ( -0.000 0.983 -3.728) 3.855 17.523 ( 0.000 -2.632 3.486) 4.368 17.575 ( -0.000 4.453 2.973) 5.355 18.276 ( -0.000 -2.552 -2.619) 3.656 ======================= 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| 1.437 ( 0.000 26.356 27.038) 37.758 1.504 ( -0.000 24.739 24.145) 34.569 2.446 ( 0.000 41.004 41.064) 58.031 2.987 ( -0.000 -12.202 -12.595) 17.536 3.272 ( -0.000 -2.502 -5.515) 6.057 3.340 ( 0.000 -4.366 -2.132) 4.858 3.475 ( -0.000 -4.495 -5.824) 7.357 3.553 ( 0.000 -13.867 -10.990) 17.694 3.677 ( 0.000 -2.067 0.829) 2.227 3.779 ( -0.000 3.857 -1.406) 4.105 3.891 ( 0.000 -12.956 -8.679) 15.594 3.920 ( 0.000 -2.517 -1.078) 2.738 4.116 ( -0.000 3.987 -1.664) 4.321 4.142 ( 0.000 -2.507 1.224) 2.790 4.174 ( 0.000 -4.301 7.117) 8.316 4.224 ( -0.000 11.873 -4.571) 12.722 4.362 ( -0.000 11.803 6.166) 13.317 4.407 ( -0.000 -9.414 -13.385) 16.364 4.415 ( 0.000 2.056 13.861) 14.013 4.713 ( -0.000 -4.836 -6.668) 8.237 4.837 ( 0.000 -4.979 -0.577) 5.013 5.026 ( 0.000 -3.315 -1.672) 3.713 5.088 ( 0.000 -1.486 0.346) 1.526 5.184 ( -0.000 6.478 -15.081) 16.413 5.211 ( -0.000 -2.582 -4.978) 5.608 5.213 ( 0.000 -4.311 -1.285) 4.499 5.319 ( 0.000 -11.763 3.888) 12.388 5.518 ( 0.000 -6.819 3.338) 7.593 5.610 ( 0.000 -10.531 11.764) 15.789 5.655 ( -0.000 2.332 -22.347) 22.468 5.785 ( -0.000 9.596 -8.473) 12.801 5.860 ( 0.000 3.762 11.314) 11.923 6.029 ( -0.000 -14.193 -16.270) 21.591 6.338 ( 0.000 7.276 12.563) 14.518 6.606 ( 0.000 -12.526 2.575) 12.788 6.759 ( -0.000 8.208 -13.102) 15.460 6.821 ( 0.000 -1.336 -0.935) 1.631 7.067 ( 0.000 -8.220 -1.253) 8.315 7.220 ( -0.000 11.075 2.164) 11.284 7.264 ( -0.000 10.391 7.349) 12.727 7.330 ( 0.000 -1.261 15.564) 15.615 7.439 ( -0.000 8.960 3.553) 9.639 7.637 ( 0.000 8.319 9.562) 12.674 7.717 ( -0.000 9.173 7.934) 12.128 7.724 ( -0.000 11.859 10.834) 16.063 8.495 ( -0.000 -7.564 -16.500) 18.151 8.508 ( 0.000 -15.452 -6.247) 16.667 8.615 ( 0.000 -5.388 -5.323) 7.574 8.632 ( -0.000 -2.558 -6.111) 6.625 8.836 ( 0.000 -5.703 8.332) 10.097 8.975 ( -0.000 1.906 -14.684) 14.807 9.108 ( 0.000 -7.786 -3.409) 8.500 9.183 ( 0.000 -5.822 -0.878) 5.888 9.185 ( -0.000 -1.553 -2.739) 3.149 9.226 ( -0.000 2.004 -3.019) 3.623 9.293 ( 0.000 -5.574 -1.828) 5.866 9.365 ( 0.000 -5.065 3.092) 5.934 9.382 ( -0.000 2.739 1.901) 3.334 9.478 ( -0.000 7.018 -2.979) 7.624 9.573 ( 0.000 -3.697 -1.644) 4.046 9.767 ( 0.000 -3.301 -0.526) 3.342 9.844 ( -0.000 9.216 0.985) 9.269 9.900 ( 0.000 2.443 4.408) 5.040 9.915 ( -0.000 7.413 0.249) 7.418 9.947 ( -0.000 4.980 4.299) 6.578 10.136 ( 0.000 -4.227 -3.047) 5.211 10.176 ( 0.000 -5.445 5.686) 7.872 10.276 ( 0.000 1.798 4.816) 5.141 10.414 ( 0.000 -3.045 -0.520) 3.089 10.441 ( -0.000 7.007 0.502) 7.025 10.455 ( 0.000 -0.964 2.623) 2.795 10.537 ( -0.000 4.097 -0.203) 4.102 10.614 ( 0.000 -0.144 6.073) 6.075 10.826 ( -0.000 8.070 5.426) 9.724 10.853 ( -0.000 6.265 0.923) 6.333 10.857 ( -0.000 4.525 2.053) 4.969 10.956 ( 0.000 1.116 5.149) 5.268 10.997 ( 0.000 -5.928 -3.981) 7.140 11.166 ( -0.000 -0.222 -3.730) 3.737 11.202 ( 0.000 -2.938 -1.456) 3.280 11.346 ( 0.000 -6.914 -6.733) 9.651 11.425 ( -0.000 0.817 -0.495) 0.955 11.492 ( -0.000 -3.833 -3.914) 5.478 11.534 ( 0.000 4.133 4.243) 5.923 11.730 ( -0.000 2.679 -3.714) 4.579 11.748 ( 0.000 -2.006 4.479) 4.908 11.832 ( 0.000 -10.041 -4.340) 10.939 11.893 ( -0.000 4.449 1.996) 4.877 11.960 ( -0.000 1.469 -1.027) 1.793 11.961 ( 0.000 -0.548 0.081) 0.554 12.355 ( 0.000 -10.294 -9.321) 13.887 12.403 ( -0.000 -4.193 -4.668) 6.275 12.846 ( 0.000 -1.308 2.670) 2.973 12.956 ( -0.000 3.835 -2.315) 4.480 13.291 ( 0.000 0.991 4.083) 4.202 13.388 ( -0.000 2.045 -2.677) 3.368 13.481 ( 0.000 -3.247 5.873) 6.711 13.562 ( -0.000 5.309 0.590) 5.342 13.684 ( -0.000 2.635 -5.664) 6.247 13.711 ( 0.000 -3.990 3.182) 5.104 13.884 ( 0.000 3.697 4.078) 5.504 14.111 ( -0.000 -1.259 -3.768) 3.973 14.157 ( 0.000 -5.000 0.638) 5.040 14.173 ( -0.000 -0.634 -3.833) 3.885 15.162 ( 0.000 4.156 4.434) 6.077 15.599 ( 0.000 -6.065 -4.163) 7.356 15.748 ( -0.000 9.209 -3.914) 10.006 15.843 ( 0.000 -4.347 8.012) 9.116 16.023 ( -0.000 9.795 8.217) 12.785 16.396 ( 0.000 -2.488 -0.907) 2.648 16.591 ( -0.000 4.719 1.650) 4.999 16.698 ( 0.000 -0.832 0.503) 0.973 16.877 ( 0.000 0.865 3.721) 3.820 16.969 ( -0.000 5.127 2.014) 5.508 17.085 ( -0.000 -4.736 -5.149) 6.996 17.209 ( 0.000 -3.474 -1.757) 3.893 17.455 ( -0.000 3.542 -5.671) 6.687 17.521 ( 0.000 -5.701 4.276) 7.127 17.694 ( -0.000 5.579 4.366) 7.084 18.172 ( -0.000 -4.814 -5.179) 7.071 ======================= 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| 2.105 ( -0.000 20.352 19.504) 28.189 2.156 ( 0.000 25.325 26.959) 36.988 2.596 ( -0.000 -15.539 -16.646) 22.772 2.841 ( -0.000 -22.312 -22.742) 31.860 3.188 ( 0.000 -1.786 1.024) 2.059 3.188 ( -0.000 -0.299 -3.156) 3.170 3.572 ( 0.000 3.754 3.843) 5.372 3.603 ( -0.000 25.308 24.052) 34.914 3.643 ( 0.000 -3.420 -1.016) 3.568 3.696 ( 0.000 -4.145 2.962) 5.094 3.741 ( -0.000 1.841 -7.277) 7.506 3.868 ( 0.000 -3.484 1.968) 4.001 4.074 ( -0.000 -4.569 -10.456) 11.410 4.114 ( -0.000 1.587 -5.357) 5.587 4.165 ( 0.000 -0.034 0.653) 0.654 4.193 ( 0.000 -9.714 7.885) 12.511 4.412 ( -0.000 14.911 1.076) 14.949 4.577 ( -0.000 11.219 1.186) 11.281 4.659 ( 0.000 7.053 11.673) 13.638 4.737 ( 0.000 -9.913 0.126) 9.914 4.753 ( 0.000 0.925 2.595) 2.755 4.900 ( 0.000 -11.717 -2.364) 11.953 4.920 ( -0.000 -15.001 -16.072) 21.985 5.023 ( -0.000 2.309 -16.871) 17.028 5.112 ( 0.000 -13.211 8.840) 15.896 5.114 ( -0.000 6.001 -10.489) 12.084 5.224 ( -0.000 1.587 -7.196) 7.369 5.235 ( 0.000 -8.675 4.562) 9.801 5.586 ( -0.000 13.768 -13.610) 19.360 5.592 ( 0.000 -18.749 17.402) 25.580 5.793 ( -0.000 10.575 -10.026) 14.572 5.826 ( 0.000 -7.109 1.445) 7.254 6.168 ( -0.000 14.278 10.542) 17.748 6.444 ( 0.000 -14.012 -1.194) 14.063 6.552 ( 0.000 1.647 11.365) 11.483 6.694 ( -0.000 8.268 -14.961) 17.094 6.811 ( -0.000 1.309 0.126) 1.315 6.897 ( 0.000 -10.041 -2.086) 10.255 7.406 ( -0.000 8.043 3.420) 8.740 7.460 ( -0.000 3.793 1.745) 4.175 7.546 ( 0.000 -0.354 14.848) 14.852 7.587 ( -0.000 7.676 0.979) 7.738 7.872 ( 0.000 8.379 9.734) 12.844 7.898 ( -0.000 6.099 4.946) 7.852 7.980 ( -0.000 6.780 5.462) 8.706 8.152 ( -0.000 -6.417 -17.459) 18.601 8.214 ( 0.000 -14.094 -2.191) 14.264 8.344 ( -0.000 -10.002 -11.814) 15.479 8.642 ( 0.000 2.199 2.545) 3.364 8.754 ( -0.000 -5.478 -5.666) 7.881 8.896 ( -0.000 1.048 -0.012) 1.048 8.960 ( 0.000 -5.127 -3.317) 6.106 9.127 ( -0.000 0.332 -0.629) 0.711 9.159 ( 0.000 -3.574 0.056) 3.574 9.227 ( -0.000 3.453 -2.092) 4.037 9.252 ( 0.000 -0.940 1.261) 1.573 9.364 ( 0.000 0.640 2.281) 2.369 9.431 ( 0.000 -4.114 -0.155) 4.116 9.550 ( -0.000 8.548 -1.906) 8.758 9.608 ( -0.000 8.011 5.978) 9.996 9.662 ( 0.000 -7.693 -0.667) 7.722 9.830 ( 0.000 -6.901 -6.267) 9.322 9.994 ( 0.000 1.059 3.882) 4.024 10.001 ( -0.000 6.402 -2.413) 6.841 10.113 ( 0.000 5.402 6.371) 8.353 10.114 ( -0.000 6.724 -2.575) 7.200 10.187 ( 0.000 -1.819 4.309) 4.677 10.323 ( 0.000 -7.426 -2.311) 7.777 10.382 ( 0.000 0.272 9.185) 9.189 10.466 ( 0.000 -3.737 4.130) 5.570 10.485 ( -0.000 2.495 -2.852) 3.789 10.545 ( -0.000 -3.223 -4.934) 5.894 10.681 ( -0.000 3.479 -0.771) 3.563 10.705 ( -0.000 -2.835 -4.753) 5.534 10.934 ( -0.000 4.298 0.757) 4.364 10.956 ( 0.000 2.207 6.002) 6.395 10.985 ( -0.000 0.153 -1.786) 1.793 11.071 ( 0.000 -2.516 -0.415) 2.550 11.177 ( 0.000 -1.037 1.992) 2.246 11.184 ( -0.000 1.693 -2.458) 2.985 11.269 ( -0.000 8.253 4.593) 9.445 11.388 ( -0.000 -1.482 -3.980) 4.247 11.410 ( 0.000 -0.838 0.447) 0.950 11.585 ( 0.000 -12.199 -5.574) 13.413 11.644 ( 0.000 2.140 2.550) 3.329 11.707 ( -0.000 0.934 -3.946) 4.056 11.807 ( 0.000 -0.750 6.336) 6.380 11.884 ( -0.000 1.273 -6.091) 6.223 11.994 ( 0.000 1.639 3.650) 4.001 12.051 ( 0.000 2.723 3.039) 4.081 12.152 ( 0.000 -4.230 -2.043) 4.698 12.257 ( -0.000 -5.032 -6.897) 8.538 12.887 ( 0.000 -0.422 4.649) 4.668 12.942 ( -0.000 1.624 -4.785) 5.053 13.344 ( 0.000 -1.248 4.153) 4.336 13.374 ( -0.000 2.256 -3.848) 4.461 13.529 ( 0.000 -3.221 7.506) 8.168 13.586 ( -0.000 3.070 -6.148) 6.872 13.678 ( -0.000 4.576 -2.116) 5.042 13.702 ( 0.000 -3.873 3.052) 4.931 13.988 ( 0.000 3.224 4.226) 5.315 14.063 ( -0.000 0.625 -2.923) 2.989 14.100 ( -0.000 -0.799 -4.403) 4.475 14.100 ( 0.000 -4.927 1.395) 5.120 15.298 ( 0.000 5.162 5.719) 7.704 15.449 ( -0.000 -5.607 -5.742) 8.026 15.824 ( -0.000 10.969 -5.681) 12.352 15.869 ( 0.000 -8.852 8.170) 12.046 16.232 ( -0.000 6.717 5.088) 8.427 16.342 ( 0.000 -3.393 -1.806) 3.843 16.665 ( -0.000 4.652 -0.683) 4.702 16.693 ( 0.000 -2.399 1.809) 3.004 16.924 ( 0.000 -0.277 2.883) 2.896 16.975 ( -0.000 -2.204 -3.591) 4.213 17.058 ( -0.000 5.241 0.792) 5.301 17.135 ( 0.000 -4.579 -0.934) 4.674 17.450 ( -0.000 6.867 -5.268) 8.654 17.487 ( 0.000 -7.656 4.455) 8.857 17.844 ( -0.000 6.116 6.010) 8.575 18.015 ( -0.000 -6.080 -6.603) 8.976 ======================= 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| 1.257 ( 16.093 16.797 27.621) 36.111 1.295 ( 16.844 16.167 28.543) 36.875 2.150 ( 22.491 22.508 53.206) 61.995 3.116 ( -6.203 -6.385 -5.352) 10.387 3.233 ( -6.898 -7.800 -8.758) 13.606 3.327 ( -8.315 -7.693 -1.601) 11.440 3.554 ( 5.637 5.988 -1.622) 8.383 3.645 ( -0.972 1.208 -6.808) 6.983 3.695 ( -9.975 -8.108 -11.825) 17.466 3.722 ( -2.350 -6.638 -1.364) 7.172 3.927 ( 1.096 2.927 -6.206) 6.948 4.000 ( -3.150 -3.389 -4.873) 6.720 4.074 ( 8.472 6.782 -3.235) 11.324 4.143 ( 3.103 1.946 -5.150) 6.320 4.170 ( -2.003 3.342 3.696) 5.370 4.241 ( -0.674 -8.089 -3.574) 8.869 4.272 ( -0.180 0.398 11.938) 11.946 4.337 ( -0.990 2.831 16.790) 17.056 4.577 ( 3.916 1.531 -13.233) 13.885 4.830 ( -0.791 -3.226 -8.749) 9.358 4.831 ( -2.986 3.416 -6.807) 8.181 4.990 ( -3.069 -3.793 -5.372) 7.256 5.090 ( 3.631 -1.077 -10.041) 10.732 5.165 ( 3.865 1.665 -4.214) 5.956 5.232 ( -3.583 -3.885 -2.231) 5.736 5.271 ( 0.273 1.029 -5.479) 5.581 5.334 ( -7.452 -0.877 -1.815) 7.720 5.492 ( 2.663 0.464 2.298) 3.548 5.556 ( 1.133 8.363 -5.774) 10.226 5.738 ( 3.458 -1.445 -0.175) 3.752 5.774 ( -5.767 -9.104 10.477) 15.030 6.042 ( 7.449 -13.047 8.914) 17.470 6.068 ( -17.242 5.411 7.354) 19.510 6.358 ( 2.148 -12.268 -17.591) 21.553 6.415 ( -13.313 4.199 -10.282) 17.338 6.709 ( -9.082 -12.567 4.106) 16.040 6.936 ( 9.749 6.290 -5.954) 13.041 7.054 ( 5.631 7.722 -4.165) 10.426 7.199 ( 1.112 1.564 2.932) 3.504 7.246 ( 4.345 2.424 8.254) 9.638 7.306 ( -1.554 1.902 9.795) 10.099 7.417 ( 2.000 3.392 13.490) 14.053 7.514 ( 6.918 4.632 9.712) 12.792 7.629 ( 6.511 7.266 10.151) 14.080 7.671 ( 6.436 5.642 13.529) 16.009 8.542 ( -2.924 -3.284 -17.762) 18.298 8.644 ( -2.862 -5.329 -7.179) 9.388 8.647 ( -8.342 -5.062 -8.236) 12.768 8.683 ( 4.435 -1.459 -5.419) 7.153 8.759 ( -1.300 7.266 -2.292) 7.729 9.027 ( -3.444 -9.288 -0.132) 9.907 9.154 ( -0.903 2.378 -7.605) 8.019 9.186 ( -0.316 -3.834 -4.843) 6.185 9.243 ( -3.911 -1.448 -2.475) 4.849 9.287 ( 2.182 -3.698 -5.685) 7.124 9.300 ( -2.638 4.296 -4.365) 6.668 9.347 ( -1.241 1.043 -5.909) 6.127 9.399 ( 1.761 4.705 -2.070) 5.434 9.475 ( 3.092 -4.530 2.590) 6.065 9.555 ( -3.527 0.616 1.850) 4.030 9.737 ( 3.630 -1.621 0.380) 3.994 9.846 ( 2.591 4.805 -3.005) 6.232 9.858 ( -1.599 -1.246 5.123) 5.510 9.881 ( 7.530 4.887 4.133) 9.883 9.927 ( 2.795 1.020 4.121) 5.083 10.143 ( -4.953 -2.365 0.151) 5.490 10.215 ( 0.080 4.909 -1.618) 5.169 10.283 ( 1.623 2.638 1.640) 3.505 10.336 ( 1.748 -0.064 1.197) 2.119 10.416 ( 3.125 3.032 -4.381) 6.177 10.499 ( 2.384 3.697 3.748) 5.779 10.507 ( 2.985 -0.556 2.588) 3.989 10.639 ( -5.279 4.966 6.836) 9.963 10.690 ( 3.371 -6.300 9.506) 11.892 10.817 ( 1.444 1.805 6.379) 6.785 10.864 ( 7.345 3.493 4.690) 9.389 10.926 ( -1.428 2.420 7.685) 8.182 11.054 ( -5.128 -4.855 -9.725) 12.018 11.190 ( -1.124 -3.087 -3.976) 5.158 11.211 ( -2.347 -1.183 -2.152) 3.397 11.405 ( -3.094 -2.749 -5.949) 7.247 11.421 ( 1.020 0.298 -1.776) 2.069 11.503 ( -3.706 -3.601 -0.323) 5.178 11.515 ( 0.191 -0.091 5.496) 5.500 11.708 ( 0.996 0.510 -1.992) 2.285 11.785 ( 0.193 0.810 1.960) 2.130 11.835 ( -0.145 -0.068 2.319) 2.325 11.911 ( -1.516 2.988 -4.365) 5.502 11.947 ( 0.590 -2.820 -2.375) 3.734 11.969 ( -0.259 -1.021 -1.383) 1.739 12.401 ( -9.359 -9.155 -7.440) 15.059 12.449 ( -4.152 -4.120 -4.583) 7.431 12.870 ( 1.111 5.559 -3.132) 6.476 12.925 ( 5.014 -0.468 0.402) 5.052 13.265 ( -2.377 -1.085 5.860) 6.417 13.380 ( -0.449 -2.169 -0.527) 2.277 13.483 ( -0.048 4.405 0.872) 4.491 13.540 ( 1.720 -1.054 5.393) 5.757 13.677 ( 2.479 1.062 -4.917) 5.608 13.747 ( -1.863 -0.916 2.053) 2.920 13.847 ( 1.736 1.912 4.489) 5.179 14.132 ( 0.181 -1.331 -4.425) 4.624 14.161 ( -1.635 0.404 -3.372) 3.769 14.198 ( -1.890 -2.426 -0.209) 3.083 15.134 ( 2.521 2.627 4.032) 5.432 15.653 ( -0.195 3.843 -6.016) 7.141 15.712 ( 5.144 -4.477 -4.174) 7.995 15.811 ( -4.612 1.383 8.405) 9.686 15.968 ( 6.454 5.867 9.546) 12.930 16.456 ( -3.036 -0.694 1.329) 3.386 16.515 ( -0.039 -2.743 4.498) 5.268 16.718 ( 2.255 2.492 -0.146) 3.364 16.850 ( 2.614 3.920 -1.838) 5.058 16.945 ( 1.150 -0.177 7.009) 7.105 17.118 ( -0.561 -0.728 -8.869) 8.916 17.229 ( -4.809 -4.107 0.471) 6.342 17.452 ( 2.435 -0.522 -4.397) 5.053 17.558 ( -1.436 2.887 1.898) 3.742 17.641 ( 0.416 -1.156 6.648) 6.760 18.206 ( -3.371 -3.528 -4.309) 6.510 ======================= 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| 1.870 ( 7.350 19.694 25.019) 32.678 1.906 ( 8.911 17.758 26.669) 33.256 2.836 ( 1.167 -17.052 -9.906) 19.755 3.004 ( -4.291 -1.547 4.657) 6.519 3.119 ( -4.594 0.143 7.560) 8.847 3.222 ( -7.238 -9.492 -8.079) 14.414 3.325 ( -6.151 3.248 7.265) 10.058 3.452 ( -9.112 -0.585 -2.098) 9.369 3.487 ( -13.614 -6.869 -8.628) 17.520 3.715 ( 7.600 6.849 -1.583) 10.352 3.918 ( 3.675 2.043 -3.366) 5.386 3.970 ( 6.258 0.784 2.185) 6.675 4.080 ( 8.186 2.267 -4.572) 9.647 4.161 ( 2.076 7.130 -5.201) 9.066 4.251 ( 11.865 8.234 1.200) 14.492 4.264 ( 2.846 -2.831 3.402) 5.262 4.376 ( 9.221 -2.862 -3.159) 10.158 4.466 ( 0.759 4.978 6.616) 8.314 4.589 ( 0.500 0.719 3.290) 3.404 4.705 ( 0.662 3.596 7.639) 8.469 4.817 ( -0.347 0.749 -0.838) 1.176 4.906 ( -5.912 -0.646 -6.294) 8.659 4.941 ( -2.703 0.617 -9.578) 9.971 5.067 ( -0.250 -4.103 -7.939) 8.940 5.137 ( 3.838 0.335 -8.763) 9.573 5.221 ( -0.131 8.079 -10.646) 13.365 5.287 ( -2.190 -10.599 2.363) 11.078 5.403 ( 3.447 4.736 -16.463) 17.474 5.502 ( 9.902 -20.858 -10.637) 25.422 5.736 ( -3.811 -0.876 9.525) 10.296 5.755 ( -1.473 -3.935 2.109) 4.701 5.944 ( -6.403 -2.598 10.961) 12.957 6.082 ( 1.670 -14.008 5.006) 14.969 6.185 ( -21.326 10.890 -3.231) 24.163 6.509 ( -16.650 0.994 7.008) 18.093 6.561 ( -10.738 -15.428 2.006) 18.903 6.923 ( 16.856 6.263 -6.829) 19.235 7.138 ( 10.583 -3.692 0.766) 11.234 7.227 ( -0.460 12.785 -1.178) 12.847 7.439 ( 1.387 4.776 10.501) 11.620 7.475 ( 0.805 5.086 6.929) 8.633 7.611 ( 5.365 -0.490 12.530) 13.639 7.729 ( -0.555 7.880 6.255) 10.076 7.819 ( 0.503 5.443 5.556) 7.794 7.925 ( 5.027 6.223 11.101) 13.683 8.211 ( -1.682 -4.325 -21.720) 22.210 8.386 ( -4.567 -12.159 -8.884) 15.736 8.439 ( -4.774 -7.965 -10.195) 13.790 8.649 ( 5.634 2.462 -0.722) 6.191 8.791 ( -0.309 4.769 -8.399) 9.664 8.900 ( -0.377 -6.406 0.660) 6.451 9.056 ( 1.313 -5.674 -7.166) 9.234 9.094 ( -1.056 3.441 -6.887) 7.771 9.162 ( -0.296 2.970 -4.154) 5.115 9.203 ( 0.293 -0.991 -3.681) 3.824 9.268 ( 1.942 0.291 -0.385) 2.001 9.378 ( 1.788 4.093 -0.267) 4.475 9.478 ( 4.686 3.388 3.133) 6.576 9.496 ( 6.728 6.781 1.417) 9.657 9.555 ( 4.177 -1.121 -2.356) 4.925 9.748 ( -2.198 -1.111 2.130) 3.257 9.855 ( 1.146 -2.387 -2.812) 3.862 9.891 ( 0.911 8.319 -3.898) 9.233 9.939 ( -3.625 3.219 2.206) 5.326 10.031 ( 5.437 4.200 2.864) 7.443 10.118 ( 5.292 1.444 -8.565) 10.171 10.207 ( -1.432 0.878 1.869) 2.513 10.356 ( -0.878 1.730 5.956) 6.264 10.402 ( 3.835 1.631 -2.223) 4.724 10.442 ( -2.413 3.147 5.367) 6.673 10.515 ( 0.217 -3.690 3.514) 5.100 10.597 ( -0.893 1.104 2.777) 3.119 10.676 ( 1.080 -6.487 4.045) 7.720 10.755 ( -3.482 -3.367 -4.920) 6.904 10.810 ( -5.030 0.082 -1.612) 5.283 10.925 ( -2.079 0.400 6.319) 6.665 10.987 ( 1.657 0.603 1.573) 2.363 11.075 ( -2.171 1.834 6.658) 7.239 11.099 ( -0.508 0.209 -6.290) 6.314 11.206 ( 2.782 2.554 3.249) 4.982 11.274 ( -1.340 -5.348 -1.643) 5.753 11.363 ( -6.898 -4.346 0.237) 8.156 11.466 ( 3.839 -0.856 -1.410) 4.179 11.613 ( -0.045 2.194 4.669) 5.159 11.686 ( 0.586 0.212 -2.720) 2.790 11.789 ( 3.481 -8.000 -5.795) 10.474 11.818 ( -0.338 -1.408 3.394) 3.690 11.834 ( -1.070 3.983 -6.286) 7.518 11.965 ( -1.898 0.019 4.082) 4.501 11.994 ( -2.341 2.490 4.562) 5.700 12.185 ( -9.049 -9.084 -2.943) 13.156 12.323 ( -2.513 -6.269 -5.003) 8.405 12.893 ( 1.582 4.347 -3.263) 5.661 12.925 ( 3.846 0.797 -0.449) 3.954 13.317 ( -5.544 -1.727 4.281) 7.214 13.343 ( -2.599 -1.831 -0.266) 3.190 13.555 ( -0.374 2.411 1.496) 2.862 13.584 ( 2.016 -1.176 1.956) 3.046 13.645 ( 2.887 1.938 -0.825) 3.574 13.753 ( -0.334 -2.722 2.535) 3.734 13.946 ( 0.876 3.492 4.192) 5.525 14.057 ( 0.966 0.530 -4.962) 5.082 14.111 ( -0.596 -0.739 -3.832) 3.948 14.151 ( -1.503 -3.563 -0.271) 3.876 15.252 ( 3.167 4.911 5.198) 7.821 15.543 ( 3.303 -3.887 -7.318) 8.920 15.683 ( -0.158 7.405 -5.431) 9.184 15.917 ( -5.088 -3.678 8.427) 10.509 16.183 ( 5.517 6.297 8.404) 11.863 16.430 ( 2.989 -4.626 1.180) 5.632 16.579 ( -2.611 3.860 1.909) 5.036 16.728 ( 1.917 -0.364 0.064) 1.952 16.886 ( 0.558 5.259 -2.569) 5.880 16.989 ( -0.093 -0.480 -7.848) 7.863 17.033 ( 0.041 -1.105 6.424) 6.518 17.181 ( -3.926 -4.907 1.479) 6.456 17.400 ( 3.114 3.287 -5.347) 7.007 17.591 ( 1.202 -4.695 4.635) 6.706 17.748 ( -3.396 3.377 6.876) 8.380 18.071 ( -3.914 -6.139 -5.451) 9.096 ======================= 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| 2.369 ( 3.535 7.528 7.496) 11.197 2.408 ( 4.498 -14.786 -11.821) 19.458 2.541 ( 0.238 9.553 19.457) 21.677 2.574 ( 1.617 -14.464 -1.990) 14.690 3.066 ( -12.070 2.350 -3.039) 12.666 3.142 ( -8.331 -2.683 2.676) 9.152 3.330 ( -22.796 0.830 -2.081) 22.906 3.337 ( -21.739 1.011 -0.626) 21.772 3.781 ( 9.862 6.966 -2.466) 12.324 3.836 ( 7.255 -2.224 -3.649) 8.420 3.963 ( 10.746 4.050 -1.642) 11.601 4.023 ( 5.280 5.452 -0.720) 7.623 4.065 ( 15.109 -5.070 -1.938) 16.055 4.099 ( 4.576 -0.241 1.696) 4.886 4.200 ( 11.122 5.095 -2.053) 12.405 4.301 ( 9.135 -10.343 -0.845) 13.825 4.557 ( -0.619 10.871 6.341) 12.601 4.580 ( 2.085 9.186 2.669) 9.791 4.641 ( 1.308 -7.811 -2.581) 8.329 4.709 ( -0.804 -0.269 -0.734) 1.122 4.740 ( 0.564 -7.210 -2.077) 7.524 4.797 ( 2.480 1.146 -1.769) 3.255 4.907 ( 0.086 1.862 -3.382) 3.862 4.944 ( -3.846 -1.215 -5.857) 7.111 5.004 ( -0.908 2.934 10.004) 10.465 5.123 ( 3.248 8.405 -10.021) 13.476 5.222 ( 1.893 -1.771 2.701) 3.743 5.283 ( 4.635 -2.195 -3.247) 6.070 5.361 ( 2.500 16.174 -15.573) 22.591 5.716 ( 1.769 -5.334 4.728) 7.344 5.862 ( -3.351 -10.213 13.765) 17.465 5.973 ( -2.327 -11.048 11.521) 16.131 6.071 ( -21.376 9.297 -5.556) 23.964 6.325 ( -8.292 -16.723 -3.745) 19.038 6.372 ( -11.644 8.008 5.423) 15.137 6.554 ( -20.362 -9.284 10.457) 24.701 6.939 ( 18.130 7.969 -4.439) 20.296 7.072 ( 13.872 -4.465 0.382) 14.578 7.398 ( -3.781 7.751 -0.362) 8.632 7.532 ( 3.674 -6.684 3.737) 8.494 7.563 ( 2.238 1.722 -7.623) 8.129 7.701 ( 2.312 -5.532 5.494) 8.132 7.899 ( -1.481 8.417 -6.274) 10.602 7.904 ( -1.170 4.269 -4.688) 6.448 7.994 ( -1.905 -0.739 1.033) 2.290 8.073 ( -0.157 -0.051 7.265) 7.267 8.171 ( -0.749 -2.735 -7.514) 8.032 8.244 ( -0.590 -0.326 4.221) 4.275 8.694 ( 4.392 -0.337 -6.070) 7.500 8.722 ( 5.220 4.582 3.107) 7.609 8.901 ( -0.729 -0.044 -3.202) 3.284 8.913 ( 0.868 1.124 0.083) 1.422 9.086 ( -0.381 6.683 -4.336) 7.976 9.112 ( -0.983 3.335 -6.727) 7.572 9.216 ( 1.197 1.867 0.787) 2.354 9.271 ( 0.054 -2.055 0.493) 2.114 9.406 ( 4.990 3.610 -2.599) 6.685 9.457 ( 7.855 -2.879 -2.330) 8.684 9.595 ( 6.200 6.850 3.264) 9.799 9.673 ( 3.145 1.538 -2.017) 4.040 9.698 ( 1.631 -1.040 -1.864) 2.686 9.757 ( 3.031 -1.508 -0.327) 3.401 9.947 ( -0.770 6.245 -4.248) 7.592 9.966 ( -2.683 7.967 -13.105) 15.570 10.067 ( -2.423 5.730 2.454) 6.688 10.110 ( 0.568 1.271 0.062) 1.393 10.286 ( 5.607 -0.342 3.711) 6.733 10.372 ( 7.590 -4.361 -1.937) 8.966 10.396 ( -2.207 -3.273 -7.125) 8.145 10.428 ( -1.011 -2.938 -1.912) 3.648 10.519 ( -3.849 -5.596 6.646) 9.503 10.561 ( 0.256 -2.451 9.075) 9.404 10.639 ( -3.584 2.736 -1.122) 4.647 10.724 ( -1.073 -4.012 5.503) 6.894 10.902 ( -6.096 5.073 -3.243) 8.568 10.958 ( -0.535 0.765 0.945) 1.329 10.989 ( -2.443 -4.165 -2.813) 5.588 11.015 ( -1.614 0.938 4.757) 5.110 11.145 ( -3.706 -3.330 -4.418) 6.659 11.191 ( -5.058 1.956 5.892) 8.007 11.329 ( 2.283 -1.817 1.305) 3.196 11.374 ( 0.303 -4.372 4.297) 6.137 11.485 ( 3.637 6.654 4.576) 8.857 11.531 ( 4.900 -8.017 -5.054) 10.669 11.670 ( -0.643 -0.191 -2.566) 2.652 11.709 ( 0.974 2.855 1.881) 3.555 11.791 ( 0.732 1.290 -4.824) 5.047 11.874 ( -1.567 1.347 3.645) 4.190 11.990 ( -6.247 -5.125 -0.900) 8.130 12.042 ( -4.184 -1.455 7.290) 8.530 12.155 ( -2.248 -6.726 -5.797) 9.160 12.184 ( -3.148 2.845 7.254) 8.403 12.883 ( 2.300 3.070 -5.326) 6.564 12.952 ( 1.872 1.340 1.729) 2.879 13.309 ( -3.807 -1.331 -0.265) 4.041 13.352 ( -6.797 -2.331 3.692) 8.079 13.539 ( 4.235 0.490 -3.733) 5.667 13.617 ( -0.812 0.116 2.471) 2.603 13.682 ( 2.214 0.035 2.040) 3.011 13.739 ( -0.215 -3.899 2.074) 4.421 14.024 ( 0.832 0.624 -3.240) 3.403 14.040 ( 0.201 2.822 -1.298) 3.113 14.050 ( 0.749 1.354 0.839) 1.760 14.110 ( -0.808 -1.990 0.783) 2.286 15.387 ( 3.278 0.009 -2.535) 4.144 15.399 ( 4.075 1.526 0.596) 4.392 15.717 ( -2.384 9.414 -7.142) 12.054 15.932 ( -4.456 -8.485 6.276) 11.456 16.329 ( 3.865 1.271 1.963) 4.518 16.364 ( 5.789 -4.363 0.749) 7.288 16.639 ( -1.248 4.206 -2.318) 4.962 16.720 ( -0.006 -3.144 2.295) 3.892 16.904 ( 0.153 2.086 -5.838) 6.202 16.919 ( -0.222 5.290 -2.373) 5.802 17.097 ( -1.135 -0.747 5.131) 5.308 17.131 ( -2.284 -6.196 1.938) 6.882 17.402 ( 2.401 6.658 -4.758) 8.528 17.572 ( 2.422 -7.892 5.883) 10.137 17.888 ( -5.507 0.084 -0.316) 5.517 17.925 ( -3.044 -1.953 2.719) 4.525 ======================= 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| 1.868 ( 7.736 -25.553 -20.113) 33.426 1.906 ( 8.656 -25.834 -17.238) 32.240 2.840 ( 0.710 9.497 16.927) 19.423 3.033 ( 2.122 -16.041 -3.099) 16.475 3.078 ( -12.683 7.417 6.880) 16.223 3.243 ( -7.495 3.015 6.801) 10.560 3.328 ( -5.761 -4.563 -0.332) 7.357 3.446 ( -8.634 1.965 -0.336) 8.861 3.471 ( -10.745 7.360 4.124) 13.661 3.736 ( 6.218 0.418 -6.536) 9.031 3.889 ( 6.962 3.419 -3.519) 8.518 3.941 ( 6.943 2.068 0.203) 7.248 4.092 ( 3.292 5.600 -3.810) 7.531 4.173 ( 6.463 0.627 -6.252) 9.014 4.215 ( 6.935 -2.471 2.883) 7.907 4.323 ( 7.382 6.791 -2.586) 10.359 4.428 ( 1.014 -10.412 -0.533) 10.475 4.456 ( 3.023 -1.401 -7.122) 7.863 4.576 ( 0.666 -12.671 -0.232) 12.691 4.720 ( -0.314 8.497 -2.095) 8.757 4.743 ( 2.342 -3.928 0.601) 4.613 4.894 ( -3.472 4.268 2.503) 6.044 4.990 ( 0.281 14.041 -6.266) 15.378 5.093 ( -7.474 2.760 8.619) 11.737 5.138 ( 2.440 13.033 -6.674) 14.844 5.215 ( 2.274 7.964 -8.834) 12.109 5.276 ( -3.220 -8.075 13.382) 15.958 5.380 ( 6.757 19.438 8.715) 22.348 5.453 ( 9.316 11.909 2.975) 15.410 5.735 ( 4.696 -6.551 12.508) 14.880 5.826 ( -10.558 -7.653 6.744) 14.680 5.974 ( -8.727 -12.124 -8.898) 17.388 6.093 ( -5.384 5.080 7.072) 10.238 6.147 ( -9.368 -3.163 3.774) 10.583 6.413 ( -11.548 -3.253 -1.552) 12.097 6.631 ( -16.168 -3.752 10.935) 19.876 7.004 ( 8.378 1.526 -4.074) 9.440 7.026 ( 13.804 5.384 -1.700) 14.914 7.340 ( 2.046 -2.241 -13.796) 14.126 7.393 ( 4.285 -3.237 -5.774) 7.885 7.425 ( -0.246 -12.166 1.786) 12.299 7.607 ( 4.413 -11.368 -0.472) 12.204 7.762 ( 3.908 -7.242 -10.029) 12.973 7.802 ( -2.751 -6.193 -3.373) 7.569 7.936 ( 3.865 -11.323 -5.897) 13.339 8.225 ( -2.270 21.280 2.906) 21.597 8.363 ( -3.673 10.100 13.503) 17.258 8.450 ( -5.100 9.280 7.898) 13.210 8.657 ( 4.378 1.813 -0.741) 4.796 8.764 ( 3.149 4.482 -6.753) 8.696 8.928 ( -4.035 2.311 7.616) 8.923 9.028 ( 3.050 7.904 2.387) 8.802 9.110 ( -0.412 5.900 -1.274) 6.050 9.160 ( -0.206 8.991 -0.913) 9.039 9.200 ( 0.019 -1.751 -1.555) 2.342 9.275 ( 0.812 2.081 0.767) 2.362 9.347 ( 4.655 -1.011 -4.727) 6.711 9.449 ( 7.533 1.286 -4.243) 8.741 9.549 ( 0.496 -2.109 -5.212) 5.645 9.587 ( 2.213 -5.870 -0.332) 6.282 9.737 ( 4.973 4.193 4.858) 8.119 9.849 ( -3.117 1.156 -4.459) 5.562 9.880 ( -5.440 1.810 -3.036) 6.488 9.975 ( 1.022 4.489 -4.416) 6.379 10.045 ( 2.644 -5.296 -3.697) 6.979 10.162 ( 2.204 -5.293 -2.539) 6.270 10.174 ( 3.602 4.997 -1.802) 6.418 10.290 ( 4.187 -1.018 0.404) 4.327 10.368 ( 3.257 2.803 -4.236) 6.034 10.423 ( -1.148 -0.878 0.895) 1.700 10.528 ( -1.264 -3.704 3.557) 5.289 10.609 ( -0.005 -6.637 2.460) 7.078 10.649 ( 1.260 -1.295 -1.915) 2.632 10.785 ( -4.528 4.797 5.719) 8.730 10.857 ( -5.796 -0.626 -0.885) 5.897 10.913 ( -3.220 -7.076 1.539) 7.925 11.013 ( 2.195 -2.477 -2.370) 4.070 11.023 ( 0.158 -2.453 -0.611) 2.533 11.129 ( -3.724 4.598 0.762) 5.966 11.217 ( 1.636 -6.713 -4.013) 7.990 11.276 ( 0.600 -0.002 4.668) 4.706 11.351 ( -8.322 2.324 5.754) 10.381 11.487 ( 3.448 -0.620 0.461) 3.533 11.596 ( -0.076 -2.542 -0.962) 2.719 11.710 ( 0.738 5.147 0.774) 5.257 11.734 ( 3.365 4.685 -0.601) 5.799 11.785 ( 1.925 -0.698 4.185) 4.659 11.921 ( -4.782 0.749 -2.250) 5.338 11.939 ( 0.145 -1.117 2.594) 2.828 11.989 ( -0.898 -5.387 -3.431) 6.450 12.176 ( -8.700 3.594 9.583) 13.433 12.330 ( -3.068 4.147 6.044) 7.946 12.857 ( 4.339 2.828 -3.594) 6.304 12.975 ( 0.017 0.587 -1.378) 1.498 13.291 ( -3.376 -3.164 1.996) 5.039 13.366 ( -5.214 -0.610 1.567) 5.479 13.502 ( 4.696 -0.577 -1.443) 4.946 13.622 ( -1.228 -2.690 -0.332) 2.975 13.671 ( 1.029 0.624 -2.727) 2.981 13.734 ( 0.879 -2.609 4.013) 4.867 13.941 ( 1.276 -3.639 -3.469) 5.187 14.075 ( -0.347 5.536 -1.508) 5.749 14.098 ( 0.290 1.814 1.600) 2.436 14.149 ( -1.280 1.255 3.572) 3.996 15.249 ( 3.435 -4.959 -4.906) 7.776 15.534 ( 3.285 7.064 2.894) 8.310 15.729 ( -2.910 7.353 -7.975) 11.231 15.877 ( -1.811 -10.095 5.013) 11.416 16.192 ( 4.480 -9.082 -6.115) 11.830 16.413 ( 3.817 -0.057 3.717) 5.328 16.604 ( -4.509 -3.375 -2.904) 6.337 16.721 ( 2.995 0.449 0.444) 3.061 16.870 ( 1.626 2.829 -4.761) 5.772 16.993 ( -0.233 7.758 0.104) 7.762 17.053 ( -1.390 -7.258 0.393) 7.400 17.164 ( -2.539 -0.142 5.175) 5.766 17.430 ( 0.411 5.755 -4.041) 7.045 17.555 ( 3.574 -5.261 5.155) 8.187 17.756 ( -3.437 -6.852 -2.871) 8.186 18.074 ( -4.228 5.217 6.176) 9.123 ======================= 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| 2.312 ( 10.558 9.750 20.560) 25.085 2.379 ( 8.764 10.477 22.631) 26.433 2.728 ( -9.300 -6.160 -7.540) 13.464 2.778 ( -2.083 -11.968 -5.483) 13.328 2.932 ( -17.200 -5.739 -7.600) 19.661 2.979 ( -10.466 -14.741 -9.793) 20.561 3.133 ( -5.703 -9.039 3.940) 11.391 3.188 ( -11.218 -9.035 -3.304) 14.778 3.807 ( 9.488 8.054 -1.124) 12.496 3.900 ( 4.392 7.251 -2.571) 8.859 3.963 ( 3.778 3.757 -3.734) 6.507 3.999 ( 12.358 9.365 8.700) 17.779 4.123 ( 3.777 5.715 2.563) 7.314 4.238 ( 4.617 6.568 2.338) 8.362 4.312 ( 10.180 5.979 -7.275) 13.867 4.439 ( 1.147 10.832 3.869) 11.559 4.489 ( 9.517 4.394 2.980) 10.898 4.545 ( 5.963 1.206 -2.199) 6.469 4.594 ( 1.408 1.625 5.533) 5.936 4.772 ( -1.584 1.013 1.544) 2.433 4.802 ( 3.608 -1.103 -2.601) 4.582 4.838 ( -2.225 -0.702 -1.793) 2.942 4.851 ( -5.625 -4.439 1.955) 7.428 4.968 ( -5.117 -2.239 1.693) 5.836 5.055 ( 7.063 8.141 -10.791) 15.251 5.112 ( 11.442 1.795 -14.016) 18.182 5.215 ( -0.855 9.437 -16.009) 18.603 5.304 ( -0.619 -8.165 1.637) 8.350 5.426 ( -17.196 7.968 -10.567) 21.699 5.474 ( 8.276 -13.049 -17.035) 22.999 5.815 ( -4.874 -6.972 7.626) 11.424 5.980 ( -5.318 -0.257 17.273) 18.075 6.149 ( -3.225 -8.098 15.817) 18.060 6.212 ( -8.455 -10.682 7.320) 15.466 6.348 ( -16.133 -7.573 5.483) 18.647 6.450 ( -14.930 -18.950 8.122) 25.456 7.066 ( 11.282 7.971 -4.345) 14.481 7.199 ( 2.012 13.945 -0.863) 14.116 7.296 ( 9.199 -3.747 -2.990) 10.373 7.520 ( 4.615 8.742 -0.148) 9.887 7.611 ( -2.204 0.725 10.731) 10.979 7.769 ( 0.928 -1.552 2.540) 3.117 7.821 ( -0.639 0.738 5.218) 5.309 7.851 ( 3.887 1.823 -9.344) 10.283 7.954 ( 2.017 1.604 -3.752) 4.552 8.119 ( 0.783 -1.482 3.894) 4.239 8.144 ( -5.011 -1.729 -6.970) 8.757 8.282 ( -4.587 -5.060 -5.113) 8.531 8.706 ( 4.138 6.204 -2.325) 7.811 8.776 ( 7.483 3.379 -1.086) 8.282 8.872 ( -1.665 1.034 -3.094) 3.662 8.956 ( -0.547 -0.158 -6.021) 6.048 9.010 ( 3.758 1.878 -6.096) 7.404 9.046 ( 1.118 2.366 -8.589) 8.979 9.236 ( 1.369 0.386 2.422) 2.809 9.274 ( -1.270 -0.331 0.419) 1.378 9.421 ( 5.662 5.597 -3.306) 8.621 9.555 ( 4.323 10.690 1.605) 11.642 9.644 ( 12.306 9.171 -0.783) 15.368 9.652 ( 8.769 -2.802 0.828) 9.244 9.748 ( -2.479 5.831 -8.371) 10.499 9.763 ( 3.972 1.053 -4.492) 6.088 9.837 ( -0.447 5.701 -4.997) 7.594 9.920 ( -0.417 0.373 -2.688) 2.746 9.978 ( 2.448 -3.094 -10.624) 11.333 10.169 ( 6.977 3.080 5.267) 9.269 10.307 ( -0.884 5.571 0.755) 5.691 10.363 ( 3.010 -0.325 0.856) 3.146 10.418 ( -1.790 2.287 3.111) 4.256 10.464 ( -5.336 -2.592 2.225) 6.336 10.545 ( -6.369 -5.293 6.742) 10.679 10.583 ( 0.740 -1.423 -1.367) 2.107 10.655 ( 2.558 -1.735 -4.798) 5.707 10.726 ( -4.433 -1.430 2.332) 5.210 10.781 ( -3.662 -6.449 4.666) 8.762 10.950 ( -1.275 -1.360 1.991) 2.728 10.990 ( -3.317 -1.721 -3.324) 5.001 11.038 ( 1.718 -4.025 5.617) 7.121 11.077 ( -6.288 0.253 3.527) 7.214 11.172 ( -5.491 -7.983 -3.473) 10.293 11.378 ( 3.630 4.614 8.682) 10.480 11.405 ( 2.437 2.305 8.208) 8.867 11.525 ( 4.120 -0.059 -1.894) 4.535 11.579 ( -2.385 -0.865 -2.475) 3.544 11.652 ( -2.529 1.966 -4.518) 5.539 11.718 ( -0.812 2.182 -5.674) 6.133 11.752 ( 3.001 -2.316 -6.050) 7.139 11.866 ( -1.615 -2.557 7.228) 7.835 11.964 ( -6.335 -3.737 1.196) 7.452 12.056 ( 1.645 -3.853 8.526) 9.500 12.101 ( -7.504 -1.813 5.272) 9.349 12.205 ( -5.627 -7.154 -3.671) 9.814 12.869 ( 3.771 4.427 -4.334) 7.253 12.966 ( 2.563 1.538 -1.573) 3.378 13.291 ( -4.283 -3.295 3.369) 6.368 13.311 ( -4.227 -4.982 2.345) 6.942 13.568 ( 0.885 2.827 0.517) 3.007 13.602 ( 1.949 0.281 -2.215) 2.964 13.717 ( -0.047 -1.226 5.020) 5.168 13.760 ( -2.823 -1.862 1.764) 3.814 14.010 ( 1.942 2.372 -1.713) 3.512 14.015 ( 2.319 2.251 -0.678) 3.302 14.073 ( 0.487 -0.585 -1.074) 1.317 14.110 ( -2.218 -1.454 -1.537) 3.065 15.374 ( 5.539 5.687 3.529) 8.688 15.482 ( 1.542 2.000 -7.115) 7.550 15.611 ( 2.439 1.275 -6.443) 7.006 15.947 ( -6.387 -5.720 7.681) 11.511 16.352 ( 4.389 3.805 4.248) 7.196 16.475 ( 1.244 2.991 1.240) 3.469 16.571 ( 1.072 -0.555 -2.953) 3.190 16.748 ( -1.401 -1.255 2.680) 3.274 16.860 ( 2.579 3.478 -3.373) 5.489 16.893 ( 1.481 0.948 -6.596) 6.826 17.110 ( -1.577 -3.088 5.755) 6.718 17.146 ( -4.853 -3.316 2.426) 6.359 17.379 ( 4.649 4.029 -5.775) 8.438 17.680 ( -1.331 -0.058 7.819) 7.931 17.784 ( -2.541 -3.278 4.130) 5.853 17.940 ( -6.109 -6.224 -2.096) 8.969 ======================= 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| 1.762 ( 18.623 18.623 18.623) 32.256 1.762 ( 18.623 18.623 18.623) 32.256 2.892 ( 23.722 23.722 23.722) 41.088 2.935 ( -6.313 -6.313 -6.313) 10.935 3.065 ( -7.387 -7.387 -7.387) 12.795 3.065 ( -7.387 -7.387 -7.387) 12.795 3.406 ( -5.042 -5.042 -5.042) 8.733 3.409 ( -14.081 -14.081 -14.081) 24.388 3.409 ( -14.081 -14.081 -14.081) 24.388 3.790 ( 6.601 6.601 6.601) 11.433 3.978 ( 1.578 1.578 1.578) 2.733 3.978 ( 1.578 1.578 1.578) 2.733 4.172 ( 0.453 0.453 0.453) 0.784 4.219 ( 3.026 3.026 3.026) 5.241 4.219 ( 3.026 3.026 3.026) 5.241 4.373 ( 6.220 6.220 6.220) 10.774 4.373 ( 6.220 6.220 6.220) 10.774 4.437 ( 9.181 9.181 9.181) 15.902 4.583 ( -2.024 -2.024 -2.024) 3.505 4.800 ( -1.962 -1.962 -1.962) 3.398 4.800 ( -1.962 -1.962 -1.962) 3.398 4.882 ( -4.290 -4.290 -4.290) 7.430 5.083 ( -3.191 -3.191 -3.191) 5.527 5.083 ( -3.191 -3.191 -3.191) 5.527 5.097 ( -5.120 -5.120 -5.120) 8.868 5.332 ( 4.185 4.185 4.185) 7.248 5.394 ( -0.636 -0.636 -0.636) 1.102 5.394 ( -0.636 -0.636 -0.636) 1.102 5.668 ( 2.310 2.310 2.310) 4.002 5.668 ( 2.310 2.310 2.310) 4.002 5.837 ( -5.149 -5.149 -5.149) 8.919 5.892 ( -4.975 -4.975 -4.975) 8.618 5.892 ( -4.975 -4.975 -4.975) 8.618 6.263 ( -7.189 -7.189 -7.189) 12.452 6.263 ( -7.189 -7.189 -7.189) 12.452 6.289 ( -8.433 -8.433 -8.433) 14.607 7.075 ( 3.812 3.812 3.812) 6.603 7.237 ( 3.415 3.415 3.415) 5.915 7.300 ( 4.250 4.250 4.250) 7.362 7.300 ( 4.250 4.250 4.250) 7.362 7.499 ( 6.301 6.301 6.301) 10.914 7.499 ( 6.301 6.301 6.301) 10.914 7.663 ( 5.671 5.671 5.671) 9.822 7.838 ( 6.696 6.696 6.696) 11.598 7.838 ( 6.696 6.696 6.696) 11.598 8.382 ( -10.540 -10.540 -10.540) 18.255 8.432 ( -8.033 -8.033 -8.033) 13.913 8.432 ( -8.033 -8.033 -8.033) 13.913 8.760 ( 0.549 0.549 0.549) 0.951 8.760 ( 0.549 0.549 0.549) 0.951 8.919 ( -1.869 -1.869 -1.869) 3.236 9.148 ( -4.444 -4.444 -4.444) 7.697 9.152 ( -0.326 -0.326 -0.326) 0.565 9.152 ( -0.326 -0.326 -0.326) 0.565 9.260 ( -3.048 -3.048 -3.048) 5.279 9.260 ( -3.048 -3.048 -3.048) 5.279 9.415 ( 4.554 4.554 4.554) 7.888 9.521 ( 2.634 2.634 2.634) 4.563 9.521 ( 2.634 2.634 2.634) 4.563 9.554 ( 7.103 7.103 7.103) 12.303 9.793 ( 0.870 0.870 0.870) 1.507 9.793 ( 0.870 0.870 0.870) 1.507 9.941 ( -1.509 -1.509 -1.509) 2.614 9.986 ( 2.699 2.699 2.699) 4.674 9.986 ( 2.699 2.699 2.699) 4.674 10.141 ( 3.892 3.892 3.892) 6.742 10.317 ( 3.217 3.217 3.217) 5.572 10.321 ( 0.159 0.159 0.159) 0.275 10.321 ( 0.159 0.159 0.159) 0.275 10.480 ( -0.937 -0.937 -0.937) 1.623 10.480 ( -0.937 -0.937 -0.937) 1.623 10.538 ( -0.481 -0.481 -0.481) 0.834 10.687 ( 2.339 2.339 2.339) 4.052 10.687 ( 2.339 2.339 2.339) 4.052 10.819 ( -3.730 -3.730 -3.730) 6.460 10.864 ( -4.959 -4.959 -4.959) 8.589 10.993 ( 2.389 2.389 2.389) 4.137 10.993 ( 2.389 2.389 2.389) 4.137 11.169 ( -0.104 -0.104 -0.104) 0.180 11.169 ( -0.104 -0.104 -0.104) 0.180 11.294 ( -4.506 -4.506 -4.506) 7.805 11.294 ( -4.506 -4.506 -4.506) 7.805 11.546 ( 2.780 2.780 2.780) 4.816 11.546 ( 2.780 2.780 2.780) 4.816 11.712 ( -0.308 -0.308 -0.308) 0.534 11.822 ( 0.095 0.095 0.095) 0.164 11.822 ( 0.095 0.095 0.095) 0.164 11.901 ( -0.938 -0.938 -0.938) 1.625 11.935 ( -0.754 -0.754 -0.754) 1.306 11.935 ( -0.754 -0.754 -0.754) 1.306 12.109 ( -10.158 -10.158 -10.158) 17.594 12.336 ( -4.968 -4.968 -4.968) 8.605 12.954 ( 1.306 1.306 1.306) 2.261 12.954 ( 1.306 1.306 1.306) 2.261 13.221 ( -1.140 -1.140 -1.140) 1.975 13.322 ( -2.800 -2.800 -2.800) 4.850 13.558 ( 2.068 2.068 2.068) 3.582 13.558 ( 2.068 2.068 2.068) 3.582 13.713 ( -0.219 -0.219 -0.219) 0.379 13.713 ( -0.219 -0.219 -0.219) 0.379 13.919 ( 3.366 3.366 3.366) 5.830 14.114 ( -1.084 -1.084 -1.084) 1.877 14.131 ( -1.849 -1.849 -1.849) 3.203 14.131 ( -1.849 -1.849 -1.849) 3.203 15.239 ( 4.992 4.992 4.992) 8.647 15.661 ( -2.107 -2.107 -2.107) 3.650 15.747 ( -0.059 -0.059 -0.059) 0.102 15.747 ( -0.059 -0.059 -0.059) 0.102 16.166 ( 7.908 7.908 7.908) 13.696 16.488 ( 1.488 1.488 1.488) 2.578 16.488 ( 1.488 1.488 1.488) 2.578 16.755 ( -0.066 -0.066 -0.066) 0.115 16.942 ( 1.423 1.423 1.423) 2.465 16.942 ( 1.423 1.423 1.423) 2.465 17.096 ( -2.914 -2.914 -2.914) 5.047 17.096 ( -2.914 -2.914 -2.914) 5.047 17.470 ( 0.747 0.747 0.747) 1.293 17.617 ( 1.044 1.044 1.044) 1.808 17.617 ( 1.044 1.044 1.044) 1.808 18.078 ( -5.778 -5.778 -5.778) 10.007 ======================= 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| 2.256 ( 10.431 17.944 15.639) 25.989 2.269 ( 8.860 17.791 20.436) 28.507 2.665 ( 4.139 -12.834 -12.782) 18.580 2.777 ( -2.583 -14.119 -17.343) 22.512 2.930 ( -12.053 -6.042 1.107) 13.528 3.010 ( -10.991 -3.778 -6.381) 13.259 3.033 ( -20.383 -2.431 -5.448) 21.238 3.126 ( -19.168 -8.148 -6.775) 21.902 3.850 ( 12.311 12.901 12.439) 21.742 3.966 ( 7.475 -0.546 1.923) 7.738 3.997 ( 13.714 15.812 12.015) 24.134 4.047 ( 1.129 2.566 3.581) 4.548 4.134 ( 0.890 -2.865 -2.758) 4.076 4.271 ( 6.243 -4.020 3.589) 8.248 4.335 ( 5.465 7.705 0.391) 9.455 4.459 ( 10.461 -4.793 -2.700) 11.820 4.501 ( 5.269 7.852 3.676) 10.145 4.589 ( -1.552 3.072 5.377) 6.384 4.658 ( 7.934 6.011 1.336) 10.043 4.728 ( -1.763 -6.929 2.779) 7.671 4.761 ( -1.547 3.393 -2.123) 4.291 4.814 ( 0.068 -3.743 -2.067) 4.277 4.907 ( 2.212 -4.073 -2.348) 5.195 5.049 ( -2.759 9.923 -10.964) 15.043 5.076 ( -2.809 -10.376 8.523) 13.719 5.221 ( 12.844 -14.424 -17.180) 25.849 5.324 ( 8.093 3.248 -2.376) 9.039 5.394 ( 8.272 -11.540 0.385) 14.204 5.585 ( -2.475 8.201 1.353) 8.673 5.645 ( 5.301 -2.964 2.643) 6.623 5.779 ( -0.301 -3.820 2.400) 4.521 5.850 ( -11.150 7.758 -12.221) 18.272 5.908 ( -14.587 4.573 -1.001) 15.320 5.990 ( -15.957 -15.593 6.945) 23.367 6.135 ( -14.885 3.849 -2.839) 15.634 6.251 ( -20.408 -3.614 -3.265) 20.981 7.169 ( 9.322 4.187 1.877) 10.390 7.238 ( 12.338 -4.719 0.882) 13.239 7.396 ( -0.724 10.591 -2.354) 10.873 7.447 ( -2.294 -2.719 6.541) 7.446 7.631 ( 7.140 5.222 6.829) 11.175 7.679 ( 3.943 3.319 3.369) 6.157 7.813 ( -1.615 5.776 4.937) 7.768 7.945 ( 5.726 4.897 3.083) 8.141 8.029 ( -0.083 -0.711 3.823) 3.889 8.070 ( -5.946 -6.427 -11.112) 14.148 8.189 ( -1.338 -7.200 -4.737) 8.722 8.260 ( -6.011 -5.582 -6.573) 10.512 8.760 ( 6.761 1.454 2.782) 7.454 8.835 ( 1.140 2.683 -2.335) 3.735 8.867 ( 2.809 -1.372 2.581) 4.054 8.995 ( 0.775 -5.878 -5.991) 8.429 9.117 ( -0.168 0.046 -0.900) 0.917 9.154 ( -1.398 -3.740 -2.017) 4.474 9.196 ( -2.688 2.347 1.037) 3.716 9.227 ( -4.001 -1.009 -0.471) 4.153 9.514 ( 9.201 3.532 2.952) 10.288 9.580 ( 7.239 -3.108 1.646) 8.048 9.638 ( 4.580 8.543 3.619) 10.347 9.746 ( 12.012 4.622 4.703) 13.703 9.784 ( 9.303 0.055 -1.341) 9.399 9.830 ( 1.201 -3.744 -4.208) 5.759 9.923 ( -3.250 4.689 9.970) 11.487 10.035 ( 0.482 2.343 1.310) 2.727 10.063 ( -1.375 2.119 -0.593) 2.594 10.173 ( 6.592 -5.726 -11.105) 14.127 10.266 ( 1.650 2.041 7.255) 7.716 10.371 ( -3.423 1.021 3.304) 4.865 10.388 ( -0.283 -2.910 -0.383) 2.949 10.414 ( -0.139 1.259 -0.536) 1.375 10.491 ( -4.863 -4.877 3.461) 7.708 10.526 ( -4.377 4.264 -5.971) 8.544 10.621 ( -4.067 -3.952 -2.453) 6.179 10.664 ( 4.109 -2.862 -3.706) 6.229 10.819 ( -5.045 7.334 3.448) 9.546 10.874 ( -5.387 0.206 3.873) 6.638 10.969 ( -1.343 -1.562 -3.248) 3.846 11.006 ( -5.038 -4.542 -4.311) 8.038 11.054 ( -3.363 -1.124 0.386) 3.567 11.126 ( -9.224 -3.606 -4.328) 10.808 11.349 ( 7.154 4.908 5.589) 10.320 11.364 ( 6.642 6.624 6.119) 11.200 11.545 ( 7.110 -0.020 -1.769) 7.326 11.649 ( 1.851 -3.369 2.857) 4.789 11.681 ( 0.721 0.499 -4.389) 4.476 11.748 ( 0.235 -2.974 -4.088) 5.061 11.800 ( -1.148 -1.071 2.373) 2.846 11.864 ( -2.052 -0.590 -4.003) 4.537 11.905 ( -3.727 -5.916 4.247) 8.181 11.921 ( -6.041 3.709 -6.692) 9.748 12.026 ( -6.184 3.678 5.905) 9.308 12.183 ( -5.732 -5.868 -6.359) 10.379 12.965 ( 4.553 -0.852 2.350) 5.194 12.983 ( 3.010 1.654 -1.952) 3.951 13.213 ( -6.675 0.016 1.048) 6.757 13.249 ( -6.494 -1.832 -2.537) 7.208 13.595 ( 3.286 0.407 2.618) 4.222 13.619 ( 1.622 1.598 -0.464) 2.324 13.693 ( 0.278 1.149 -0.727) 1.388 13.715 ( -0.684 -1.474 0.300) 1.653 14.012 ( 1.881 3.017 3.273) 4.833 14.074 ( 0.458 -0.468 -2.114) 2.213 14.089 ( -0.774 -2.365 0.129) 2.492 14.091 ( -0.509 -0.861 -1.944) 2.186 15.390 ( 6.074 5.853 5.914) 10.302 15.546 ( 6.220 -5.583 -5.211) 9.850 15.748 ( -5.360 5.044 -3.322) 8.075 15.767 ( -5.795 -4.174 3.803) 8.091 16.362 ( 7.580 6.030 5.748) 11.263 16.464 ( 7.271 -2.176 -1.441) 7.726 16.606 ( -2.949 4.943 4.046) 7.036 16.710 ( -1.202 -3.149 -2.818) 4.393 16.936 ( 1.546 -0.407 0.689) 1.740 16.971 ( -0.030 -2.023 -2.753) 3.417 17.028 ( -1.853 2.328 0.915) 3.113 17.069 ( -4.277 -1.733 -0.562) 4.649 17.506 ( 4.138 2.786 1.026) 5.093 17.565 ( 5.410 -3.343 -1.180) 6.468 17.740 ( -6.665 5.697 5.261) 10.225 17.907 ( -6.949 -6.533 -6.563) 11.577 ======================= 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| 0.995 ( 36.135 -0.000 -0.000) 36.135 1.005 ( 36.567 -0.000 -0.000) 36.567 1.839 ( 66.349 -0.000 -0.000) 66.349 3.226 ( -1.509 0.000 0.000) 1.509 3.380 ( -4.255 0.000 0.000) 4.255 3.457 ( -2.241 0.000 0.000) 2.241 3.469 ( -1.334 0.000 0.000) 1.334 3.527 ( -7.771 0.000 0.000) 7.771 3.795 ( -5.869 0.000 0.000) 5.869 3.825 ( 0.491 -0.000 -0.000) 0.491 3.834 ( 0.517 -0.000 -0.000) 0.517 3.943 ( -4.611 0.000 0.000) 4.611 4.085 ( -22.992 0.000 0.000) 22.992 4.138 ( 10.418 -0.000 -0.000) 10.418 4.153 ( -0.517 0.000 0.000) 0.517 4.293 ( 20.314 -0.000 -0.000) 20.314 4.351 ( 1.174 -0.000 -0.000) 1.174 4.376 ( -11.987 0.000 0.000) 11.987 4.482 ( -17.297 0.000 0.000) 17.297 4.818 ( -9.254 0.000 0.000) 9.254 4.901 ( -9.028 0.000 0.000) 9.028 5.035 ( 2.357 -0.000 -0.000) 2.357 5.100 ( -17.343 0.000 0.000) 17.343 5.136 ( -6.440 0.000 0.000) 6.440 5.197 ( -8.821 0.000 0.000) 8.821 5.240 ( -14.644 0.000 0.000) 14.644 5.409 ( -0.098 0.000 0.000) 0.098 5.445 ( -4.153 0.000 0.000) 4.153 5.461 ( 6.159 -0.000 -0.000) 6.159 5.789 ( 8.560 -0.000 -0.000) 8.560 5.957 ( 12.435 -0.000 -0.000) 12.435 6.044 ( 14.830 -0.000 -0.000) 14.830 6.133 ( 18.474 -0.000 -0.000) 18.474 6.511 ( -15.555 0.000 0.000) 15.555 6.571 ( -16.653 0.000 0.000) 16.653 6.667 ( -11.147 0.000 0.000) 11.147 6.694 ( -14.678 0.000 0.000) 14.678 7.067 ( 0.750 -0.000 -0.000) 0.750 7.176 ( 10.056 -0.000 -0.000) 10.056 7.247 ( 3.965 -0.000 -0.000) 3.965 7.369 ( 12.701 -0.000 -0.000) 12.701 7.392 ( 12.593 -0.000 -0.000) 12.593 7.411 ( 9.244 -0.000 -0.000) 9.244 7.449 ( 18.366 -0.000 -0.000) 18.366 7.587 ( 16.379 -0.000 -0.000) 16.379 8.585 ( -19.022 0.000 0.000) 19.022 8.606 ( -5.538 0.000 0.000) 5.538 8.669 ( -4.320 0.000 0.000) 4.320 8.741 ( -8.500 0.000 0.000) 8.500 8.755 ( -6.647 0.000 0.000) 6.647 9.119 ( -5.450 0.000 0.000) 5.450 9.145 ( -0.642 0.000 0.000) 0.642 9.215 ( -9.707 0.000 0.000) 9.707 9.279 ( -4.212 0.000 0.000) 4.212 9.302 ( -5.486 0.000 0.000) 5.486 9.331 ( -3.192 0.000 0.000) 3.192 9.377 ( -9.933 0.000 0.000) 9.933 9.382 ( -13.580 0.000 0.000) 13.580 9.516 ( 2.955 -0.000 -0.000) 2.955 9.559 ( 4.394 -0.000 -0.000) 4.394 9.624 ( -4.967 0.000 0.000) 4.967 9.779 ( -1.272 0.000 0.000) 1.272 9.791 ( 6.851 -0.000 -0.000) 6.851 9.896 ( 3.570 -0.000 -0.000) 3.570 9.919 ( 9.161 -0.000 -0.000) 9.161 10.196 ( 4.177 -0.000 -0.000) 4.177 10.200 ( -0.062 0.000 0.000) 0.062 10.298 ( -1.011 0.000 0.000) 1.011 10.299 ( -0.607 0.000 0.000) 0.607 10.307 ( -10.370 0.000 0.000) 10.370 10.445 ( 4.545 -0.000 -0.000) 4.545 10.482 ( 6.967 -0.000 -0.000) 6.967 10.693 ( 14.965 -0.000 -0.000) 14.965 10.694 ( 13.449 -0.000 -0.000) 13.449 10.750 ( -2.042 0.000 0.000) 2.042 10.793 ( 7.138 -0.000 -0.000) 7.138 10.940 ( 8.822 -0.000 -0.000) 8.822 11.114 ( -10.840 0.000 0.000) 10.840 11.235 ( -4.554 0.000 0.000) 4.554 11.239 ( -3.378 0.000 0.000) 3.378 11.383 ( 0.806 -0.000 -0.000) 0.806 11.459 ( -5.956 0.000 0.000) 5.956 11.509 ( 8.654 -0.000 -0.000) 8.654 11.584 ( -2.358 0.000 0.000) 2.358 11.689 ( -2.285 0.000 0.000) 2.285 11.786 ( 4.063 -0.000 -0.000) 4.063 11.840 ( 5.233 -0.000 -0.000) 5.233 11.886 ( -9.436 0.000 0.000) 9.436 11.971 ( -1.759 0.000 0.000) 1.759 11.974 ( -3.567 0.000 0.000) 3.567 12.476 ( -2.173 0.000 0.000) 2.173 12.602 ( -10.827 0.000 0.000) 10.827 12.804 ( -3.484 0.000 0.000) 3.484 12.867 ( 0.276 -0.000 -0.000) 0.276 13.292 ( 9.087 -0.000 -0.000) 9.087 13.400 ( -3.135 0.000 0.000) 3.135 13.448 ( 3.859 -0.000 -0.000) 3.859 13.536 ( 6.507 -0.000 -0.000) 6.507 13.647 ( -6.145 0.000 0.000) 6.145 13.776 ( 2.412 -0.000 -0.000) 2.412 13.818 ( 4.410 -0.000 -0.000) 4.410 14.145 ( -5.724 0.000 0.000) 5.724 14.165 ( -3.135 0.000 0.000) 3.135 14.230 ( -0.123 0.000 0.000) 0.123 15.100 ( 3.474 -0.000 -0.000) 3.474 15.620 ( -4.022 0.000 0.000) 4.022 15.716 ( -9.062 0.000 0.000) 9.062 15.834 ( 10.309 -0.000 -0.000) 10.309 15.862 ( 11.704 -0.000 -0.000) 11.704 16.523 ( 2.426 -0.000 -0.000) 2.426 16.555 ( 5.675 -0.000 -0.000) 5.675 16.660 ( -2.130 0.000 0.000) 2.130 16.796 ( -1.864 0.000 0.000) 1.864 16.925 ( 8.293 -0.000 -0.000) 8.293 17.127 ( -9.613 0.000 0.000) 9.613 17.303 ( 0.066 -0.000 -0.000) 0.066 17.426 ( -5.927 0.000 0.000) 5.927 17.559 ( 4.096 -0.000 -0.000) 4.096 17.644 ( 6.895 -0.000 -0.000) 6.895 18.255 ( -3.798 0.000 0.000) 3.798 ======================= 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| 2.525 ( 3.571 3.571 -3.571) 6.185 2.607 ( 0.263 -1.051 -5.521) 5.626 2.607 ( 2.892 4.206 2.365) 5.626 2.666 ( -4.326 -4.326 4.326) 7.493 2.716 ( -2.652 -4.868 -6.212) 8.326 2.716 ( 1.780 3.996 7.084) 8.326 2.919 ( -9.061 -9.435 7.566) 15.112 2.919 ( -8.314 -7.940 9.809) 15.112 3.975 ( 3.797 3.797 -3.797) 6.577 4.024 ( 1.083 0.002 -5.407) 5.515 4.024 ( 3.245 4.326 1.079) 5.514 4.111 ( -2.635 -2.635 2.635) 4.564 4.267 ( 7.565 7.565 -7.565) 13.103 4.432 ( -0.760 -2.547 -6.385) 6.916 4.432 ( 2.812 4.599 4.333) 6.916 4.452 ( -1.120 -1.120 1.120) 1.940 4.578 ( 1.220 0.460 -4.259) 4.454 4.578 ( 2.739 3.499 0.299) 4.454 4.693 ( -4.252 -5.117 0.792) 6.700 4.693 ( -2.522 -1.657 5.982) 6.700 4.826 ( 3.727 2.972 -6.745) 8.260 4.826 ( 5.236 5.991 -2.218) 8.260 4.906 ( 3.387 3.387 -3.387) 5.866 5.065 ( -3.765 -3.765 3.765) 6.521 5.182 ( 3.197 -0.254 -17.003) 17.303 5.182 ( 10.100 13.552 3.706) 17.303 5.273 ( 0.342 0.342 -0.342) 0.592 5.364 ( 9.492 9.492 -9.492) 16.441 5.582 ( 7.562 5.668 -15.137) 17.845 5.582 ( 11.349 13.243 -3.774) 17.845 5.653 ( -6.216 -6.216 6.216) 10.766 5.889 ( -8.615 -10.409 1.441) 13.588 5.889 ( -5.028 -3.235 12.202) 13.588 5.899 ( -19.575 -19.575 19.575) 33.905 6.018 ( -9.712 -10.840 5.201) 15.456 6.018 ( -7.456 -6.328 11.968) 15.456 7.287 ( 5.985 5.985 -5.985) 10.367 7.333 ( 1.059 0.199 -4.498) 4.626 7.333 ( 2.779 3.639 0.661) 4.626 7.480 ( -5.419 -5.419 5.419) 9.386 7.743 ( 4.552 4.552 -4.552) 7.885 7.782 ( -1.018 -1.018 1.018) 1.763 7.840 ( -0.732 -1.664 -2.996) 3.504 7.840 ( 1.132 2.064 2.595) 3.504 8.048 ( 1.125 0.115 -5.167) 5.289 8.048 ( 3.146 4.156 0.896) 5.289 8.155 ( -3.372 -4.252 -0.145) 5.429 8.155 ( -1.614 -0.735 5.131) 5.429 8.837 ( 3.704 3.704 -3.704) 6.415 8.898 ( 0.945 0.135 -4.186) 4.294 8.898 ( 2.566 3.376 0.675) 4.294 8.922 ( -0.750 -0.750 0.750) 1.299 9.088 ( 2.213 1.903 -3.453) 4.521 9.088 ( 2.833 3.143 -1.593) 4.521 9.198 ( -3.971 -4.231 2.931) 6.501 9.198 ( -3.451 -3.191 4.491) 6.501 9.597 ( 6.415 6.415 -6.415) 11.111 9.712 ( -0.200 -1.741 -5.964) 6.216 9.712 ( 2.882 4.423 3.282) 6.216 9.748 ( 0.732 0.732 -0.732) 1.268 9.922 ( 1.761 0.733 -5.873) 6.175 9.922 ( 3.817 4.845 0.295) 6.175 9.948 ( 4.969 3.878 -9.332) 11.261 9.948 ( 7.150 8.241 -2.787) 11.261 10.076 ( 9.067 9.067 -9.067) 15.705 10.244 ( -5.469 -8.102 -5.060) 11.007 10.244 ( -0.205 2.428 10.734) 11.007 10.335 ( -1.373 -1.373 1.373) 2.378 10.372 ( -2.376 -2.885 0.343) 3.753 10.372 ( -1.360 -0.852 3.393) 3.753 10.395 ( -4.314 -4.314 4.314) 7.473 10.514 ( -12.075 -12.075 12.075) 20.915 10.682 ( 1.809 0.402 -7.433) 7.661 10.682 ( 4.621 6.027 1.004) 7.661 10.711 ( 1.028 1.028 -1.028) 1.781 10.896 ( -7.248 -7.248 7.248) 12.554 10.937 ( -0.007 -0.193 -0.738) 0.763 10.937 ( 0.365 0.552 0.380) 0.763 11.016 ( -3.543 -3.911 2.071) 5.669 11.016 ( -2.807 -2.439 4.279) 5.669 11.505 ( 3.647 3.647 -3.647) 6.317 11.546 ( 1.746 1.746 -1.746) 3.024 11.572 ( 3.176 2.337 -6.533) 7.631 11.572 ( 4.855 5.694 -1.498) 7.631 11.684 ( -1.656 -3.386 -5.264) 6.474 11.684 ( 1.804 3.534 5.116) 6.474 11.785 ( -6.822 -7.870 2.631) 10.743 11.785 ( -4.727 -3.679 8.918) 10.743 11.847 ( 5.388 5.388 -5.388) 9.333 12.013 ( -4.321 -5.639 -0.954) 7.168 12.013 ( -1.683 -0.365 6.958) 7.168 12.032 ( -3.386 -3.386 3.386) 5.864 12.991 ( 4.655 4.655 -4.655) 8.063 13.029 ( 2.478 2.478 -2.478) 4.292 13.169 ( -4.915 -5.153 3.964) 8.150 13.169 ( -4.439 -4.202 5.390) 8.150 13.636 ( 1.579 1.289 -2.736) 3.412 13.636 ( 2.157 2.447 -1.000) 3.412 13.699 ( -1.763 -2.066 0.549) 2.771 13.699 ( -1.156 -0.853 2.369) 2.771 14.054 ( 0.882 0.882 -0.882) 1.528 14.065 ( 1.135 1.135 -1.135) 1.966 14.074 ( -0.684 -1.045 -0.758) 1.461 14.074 ( 0.037 0.397 1.405) 1.461 15.540 ( 2.830 1.794 -6.975) 7.738 15.540 ( 4.903 5.939 -0.757) 7.738 15.623 ( 0.168 0.168 -0.168) 0.292 15.763 ( -7.178 -7.178 7.178) 12.432 16.474 ( 4.661 4.661 -4.661) 8.073 16.564 ( -0.514 -2.208 -6.260) 6.658 16.564 ( 2.873 4.567 3.901) 6.658 16.669 ( -3.953 -3.953 3.953) 6.847 16.940 ( 2.316 2.122 -3.088) 4.405 16.940 ( 2.702 2.895 -1.929) 4.405 17.036 ( -3.468 -3.681 2.615) 5.693 17.036 ( -3.041 -2.828 3.894) 5.693 17.529 ( 6.362 6.362 -6.362) 11.019 17.689 ( -3.485 -5.409 -4.211) 7.690 17.689 ( 0.363 2.287 7.333) 7.690 17.772 ( -5.306 -5.306 5.306) 9.191 ======================= 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| 1.572 ( 33.285 -13.195 -0.000) 35.805 1.603 ( 31.579 -14.601 -0.000) 34.791 2.802 ( 58.287 -11.872 -0.000) 59.483 3.075 ( -5.540 15.699 0.000) 16.648 3.312 ( -3.879 1.913 0.000) 4.325 3.317 ( -2.914 6.699 0.000) 7.305 3.444 ( -2.282 -2.987 -0.000) 3.759 3.538 ( -16.354 15.915 0.000) 22.819 3.562 ( -5.492 -6.986 -0.000) 8.887 3.756 ( -19.800 3.354 0.000) 20.082 3.775 ( -3.053 -0.333 0.000) 3.071 3.865 ( -4.416 -1.067 0.000) 4.543 3.987 ( -3.684 -10.946 -0.000) 11.549 4.029 ( -6.152 -2.519 0.000) 6.647 4.193 ( -7.543 -1.892 0.000) 7.776 4.294 ( 8.132 -0.380 -0.000) 8.141 4.307 ( -16.358 -3.229 0.000) 16.674 4.486 ( 15.881 4.011 -0.000) 16.379 4.582 ( 20.472 0.445 -0.000) 20.477 4.697 ( -14.446 0.623 0.000) 14.459 4.735 ( 1.116 1.339 0.000) 1.743 4.880 ( -13.820 -3.880 0.000) 14.354 4.963 ( -12.225 -0.974 0.000) 12.264 5.076 ( -13.165 -9.010 0.000) 15.953 5.082 ( -4.487 1.813 0.000) 4.839 5.102 ( -18.096 -10.642 0.000) 20.993 5.381 ( 0.318 5.769 0.000) 5.777 5.462 ( 6.940 5.537 -0.000) 8.878 5.525 ( 5.093 8.763 0.000) 10.136 5.915 ( 12.624 -3.057 -0.000) 12.989 5.962 ( -7.494 26.708 0.000) 27.740 6.138 ( 13.829 3.629 -0.000) 14.297 6.209 ( 4.273 12.116 0.000) 12.848 6.302 ( 6.886 2.416 -0.000) 7.298 6.352 ( -12.695 -3.952 0.000) 13.296 6.676 ( -0.320 -11.857 -0.000) 11.861 6.782 ( -8.148 -21.458 -0.000) 22.953 7.021 ( -1.999 6.419 0.000) 6.724 7.204 ( 2.198 2.646 0.000) 3.440 7.359 ( 9.007 -1.206 -0.000) 9.088 7.475 ( 12.484 4.977 -0.000) 13.440 7.569 ( 13.853 0.246 -0.000) 13.856 7.587 ( 6.128 -8.071 -0.000) 10.134 7.764 ( 13.114 -8.354 -0.000) 15.549 7.821 ( 13.301 -2.978 -0.000) 13.630 8.270 ( -24.681 1.503 0.000) 24.727 8.541 ( -11.961 7.810 0.000) 14.285 8.561 ( -10.151 2.626 0.000) 10.485 8.612 ( -4.837 -8.986 -0.000) 10.205 8.643 ( -4.742 2.392 0.000) 5.312 9.005 ( -10.132 0.046 0.000) 10.132 9.079 ( -9.120 -0.983 0.000) 9.173 9.118 ( -10.988 4.789 0.000) 11.986 9.152 ( -10.532 1.448 0.000) 10.631 9.187 ( -1.459 1.616 0.000) 2.177 9.242 ( -1.941 -0.222 0.000) 1.954 9.286 ( 0.255 -2.363 -0.000) 2.376 9.330 ( -2.364 -4.609 -0.000) 5.180 9.523 ( -0.743 0.549 0.000) 0.924 9.567 ( 3.489 -1.111 -0.000) 3.661 9.733 ( -6.663 -0.393 0.000) 6.675 9.775 ( -2.096 -12.093 -0.000) 12.274 9.890 ( 4.434 -2.318 -0.000) 5.003 9.912 ( 0.674 -1.791 -0.000) 1.913 9.991 ( -0.326 1.928 0.000) 1.956 10.131 ( -9.678 -2.457 0.000) 9.985 10.170 ( 1.553 5.775 0.000) 5.980 10.265 ( 2.970 -1.429 -0.000) 3.295 10.270 ( 3.378 -0.472 -0.000) 3.411 10.472 ( 4.199 -11.490 -0.000) 12.233 10.480 ( 2.937 4.297 0.000) 5.205 10.589 ( 7.226 0.131 -0.000) 7.227 10.690 ( 4.200 4.209 0.000) 5.946 10.844 ( -0.436 -1.751 -0.000) 1.804 10.879 ( 4.950 -0.046 -0.000) 4.951 10.948 ( -0.895 1.283 0.000) 1.565 10.979 ( 7.879 -5.205 -0.000) 9.443 11.022 ( 6.428 4.512 -0.000) 7.854 11.155 ( -4.722 0.122 0.000) 4.724 11.186 ( -0.178 0.576 0.000) 0.603 11.357 ( -3.817 4.512 0.000) 5.910 11.423 ( 2.279 -1.904 -0.000) 2.969 11.526 ( -0.478 5.029 0.000) 5.051 11.611 ( 5.991 1.777 -0.000) 6.249 11.674 ( -2.061 -2.327 -0.000) 3.108 11.740 ( -9.096 2.623 0.000) 9.466 11.823 ( 2.747 3.159 0.000) 4.187 11.925 ( 6.310 -2.046 -0.000) 6.633 11.952 ( -0.492 -1.064 -0.000) 1.173 11.954 ( 0.486 -0.337 -0.000) 0.592 12.388 ( -6.599 10.240 0.000) 12.182 12.418 ( -2.778 3.815 0.000) 4.720 12.777 ( -2.602 -2.514 0.000) 3.618 12.924 ( -1.311 -5.833 -0.000) 5.979 13.349 ( 1.456 2.411 0.000) 2.817 13.393 ( 1.304 -0.730 -0.000) 1.494 13.486 ( 5.134 3.198 -0.000) 6.049 13.594 ( -5.243 -4.499 0.000) 6.909 13.646 ( 8.305 -0.128 -0.000) 8.306 13.788 ( 3.196 3.611 0.000) 4.822 13.891 ( 3.679 -2.300 -0.000) 4.339 14.061 ( -7.231 -0.964 0.000) 7.295 14.112 ( -3.051 0.770 0.000) 3.147 14.204 ( -1.311 2.549 0.000) 2.867 15.174 ( 4.551 -2.571 -0.000) 5.227 15.538 ( -7.248 1.221 0.000) 7.350 15.641 ( -8.765 -6.705 0.000) 11.036 15.942 ( 11.341 3.787 -0.000) 11.957 16.084 ( 11.831 -5.440 -0.000) 13.022 16.473 ( 0.943 7.358 0.000) 7.418 16.648 ( -3.734 -2.336 0.000) 4.404 16.651 ( 6.749 -0.991 -0.000) 6.822 16.792 ( -2.524 -3.786 -0.000) 4.551 16.992 ( -9.734 -0.135 0.000) 9.735 17.057 ( 8.535 -0.970 -0.000) 8.589 17.253 ( -0.761 5.074 0.000) 5.131 17.378 ( -6.238 -3.769 0.000) 7.288 17.604 ( 7.563 4.679 -0.000) 8.893 17.750 ( 7.450 -1.265 -0.000) 7.557 18.172 ( -4.637 3.637 0.000) 5.893 ======================= 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| 1.586 ( 33.766 -0.000 13.101) 36.219 1.590 ( 31.207 -0.000 14.851) 34.560 2.804 ( 58.657 -0.000 12.101) 59.892 3.074 ( -5.481 -0.000 -16.863) 17.731 3.238 ( -5.291 0.000 -3.669) 6.439 3.371 ( -2.927 -0.000 -4.961) 5.761 3.440 ( -7.262 0.000 -4.210) 8.394 3.577 ( -5.095 0.000 10.609) 11.769 3.585 ( -12.368 -0.000 -13.078) 18.000 3.673 ( -10.731 0.000 1.343) 10.814 3.866 ( -8.310 0.000 -0.025) 8.310 3.866 ( -1.243 0.000 4.709) 4.871 3.991 ( -5.231 0.000 10.563) 11.787 4.039 ( -6.948 0.000 0.150) 6.949 4.130 ( -10.864 0.000 -1.782) 11.009 4.258 ( -17.038 0.000 -0.612) 17.049 4.312 ( 11.718 -0.000 1.255) 11.785 4.478 ( 15.420 -0.000 -3.870) 15.898 4.616 ( 16.104 -0.000 0.381) 16.109 4.658 ( -8.659 0.000 -3.155) 9.216 4.774 ( -2.384 0.000 3.228) 4.013 4.898 ( -12.903 0.000 5.872) 14.177 4.964 ( -15.793 0.000 1.911) 15.908 5.018 ( -7.363 0.000 1.660) 7.548 5.105 ( -7.882 0.000 1.600) 8.043 5.137 ( -17.523 0.000 12.711) 21.648 5.357 ( 0.542 -0.000 -9.077) 9.093 5.421 ( 5.826 -0.000 -5.298) 7.875 5.686 ( 10.186 0.000 10.844) 14.877 5.756 ( -6.189 -0.000 -21.784) 22.646 5.950 ( 12.236 -0.000 -17.641) 21.470 6.137 ( -1.100 -0.000 -13.227) 13.272 6.212 ( 16.877 -0.000 -11.397) 20.365 6.379 ( 6.522 -0.000 5.161) 8.317 6.401 ( -14.743 0.000 7.394) 16.493 6.639 ( -3.990 0.000 13.857) 14.420 6.719 ( -4.928 0.000 8.409) 9.746 7.037 ( -0.423 0.000 1.482) 1.542 7.212 ( -0.870 -0.000 -7.200) 7.253 7.368 ( 10.305 -0.000 6.409) 12.135 7.479 ( 9.910 -0.000 -5.112) 11.150 7.548 ( 13.181 -0.000 1.823) 13.306 7.630 ( 10.347 -0.000 6.812) 12.388 7.747 ( 12.177 -0.000 7.213) 14.153 7.809 ( 12.808 -0.000 1.800) 12.934 8.265 ( -24.614 0.000 -2.149) 24.708 8.554 ( -10.530 0.000 -6.027) 12.133 8.557 ( -7.335 0.000 -0.208) 7.338 8.569 ( -8.122 0.000 -1.703) 8.298 8.701 ( -7.259 0.000 6.933) 10.038 9.007 ( -4.761 -0.000 -7.580) 8.951 9.035 ( -9.985 0.000 4.033) 10.769 9.120 ( -7.471 0.000 1.703) 7.662 9.162 ( -11.097 0.000 -6.648) 12.936 9.211 ( -9.885 0.000 0.643) 9.905 9.244 ( 1.021 -0.000 -1.970) 2.219 9.308 ( -0.248 0.000 8.168) 8.172 9.324 ( -3.715 0.000 4.233) 5.632 9.493 ( 2.835 -0.000 -4.890) 5.652 9.550 ( -4.083 0.000 -2.499) 4.787 9.703 ( 0.427 0.000 8.366) 8.377 9.820 ( -0.383 0.000 8.238) 8.247 9.873 ( 3.991 -0.000 -0.263) 3.999 9.910 ( -0.707 0.000 0.443) 0.834 9.955 ( 4.412 -0.000 -3.613) 5.702 10.087 ( -16.170 0.000 -2.411) 16.349 10.261 ( 4.344 -0.000 0.455) 4.368 10.294 ( -4.591 0.000 2.365) 5.164 10.318 ( 1.406 0.000 4.606) 4.816 10.375 ( 10.590 -0.000 6.982) 12.684 10.538 ( 6.570 -0.000 0.854) 6.625 10.594 ( 7.927 -0.000 0.767) 7.964 10.699 ( -2.688 0.000 -0.727) 2.785 10.833 ( 9.177 -0.000 -2.599) 9.538 10.880 ( 0.047 -0.000 -2.296) 2.296 10.921 ( 7.315 -0.000 1.926) 7.564 10.948 ( 0.163 -0.000 -1.068) 1.080 11.063 ( 5.088 -0.000 1.111) 5.208 11.121 ( -4.749 0.000 -3.965) 6.186 11.195 ( -1.708 0.000 -0.110) 1.712 11.359 ( -3.327 -0.000 -4.228) 5.380 11.409 ( 1.492 -0.000 0.310) 1.524 11.520 ( -1.348 -0.000 -5.214) 5.385 11.615 ( 7.087 -0.000 -1.284) 7.202 11.666 ( -1.967 0.000 1.153) 2.280 11.786 ( -7.674 0.000 3.704) 8.521 11.834 ( 3.176 -0.000 -1.482) 3.505 11.882 ( -3.022 -0.000 -6.410) 7.087 11.951 ( 5.917 -0.000 4.043) 7.167 11.973 ( 2.915 -0.000 1.277) 3.182 12.396 ( -6.553 -0.000 -9.378) 11.441 12.411 ( -3.247 -0.000 -4.562) 5.599 12.813 ( -4.451 0.000 6.202) 7.634 12.872 ( 0.639 -0.000 0.560) 0.849 13.351 ( -2.600 0.000 -0.205) 2.608 13.399 ( 8.183 -0.000 -1.645) 8.347 13.526 ( 1.803 0.000 1.871) 2.598 13.569 ( -5.422 0.000 2.443) 5.947 13.625 ( 8.927 -0.000 -2.719) 9.332 13.794 ( 3.014 -0.000 -2.482) 3.904 13.897 ( 4.049 -0.000 2.776) 4.909 14.049 ( -6.830 0.000 -0.434) 6.844 14.119 ( -4.161 0.000 0.138) 4.163 14.206 ( -0.879 -0.000 -2.290) 2.453 15.177 ( 4.662 -0.000 2.905) 5.493 15.568 ( -8.955 0.000 -2.601) 9.325 15.586 ( -5.793 0.000 5.020) 7.665 15.982 ( 9.894 -0.000 -0.362) 9.900 16.062 ( 11.634 -0.000 4.397) 12.437 16.517 ( 2.119 -0.000 -8.791) 9.043 16.560 ( 0.368 0.000 2.235) 2.265 16.695 ( 1.526 0.000 2.434) 2.873 16.803 ( -2.625 0.000 5.137) 5.768 16.992 ( -9.711 0.000 -0.007) 9.711 17.044 ( 8.524 -0.000 -0.686) 8.552 17.277 ( 0.666 -0.000 -3.730) 3.789 17.344 ( -6.389 0.000 1.169) 6.495 17.634 ( 6.365 -0.000 -1.464) 6.531 17.741 ( 7.788 -0.000 0.523) 7.805 18.168 ( -4.755 0.000 -4.041) 6.241 ======================= 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| 2.187 ( 25.399 -13.313 -0.000) 28.676 2.205 ( 26.981 -16.701 -0.000) 31.732 2.722 ( -6.096 21.101 0.000) 21.964 2.923 ( -18.301 27.302 0.000) 32.868 3.171 ( -2.955 2.751 0.000) 4.038 3.224 ( -0.433 2.971 0.000) 3.002 3.502 ( -1.110 -7.716 -0.000) 7.795 3.545 ( -6.655 -3.952 0.000) 7.739 3.557 ( -8.897 -4.089 0.000) 9.792 3.763 ( 29.458 -11.588 -0.000) 31.655 3.770 ( -2.244 -5.627 -0.000) 6.058 3.793 ( -4.679 2.402 0.000) 5.260 3.984 ( -6.995 -6.688 0.000) 9.677 4.080 ( -8.634 -0.337 0.000) 8.640 4.111 ( 8.812 -7.311 -0.000) 11.450 4.174 ( -6.002 2.322 0.000) 6.436 4.458 ( 2.202 -15.252 -0.000) 15.410 4.543 ( -12.454 -5.440 0.000) 13.590 4.628 ( 7.728 2.421 -0.000) 8.098 4.751 ( 6.701 0.628 -0.000) 6.731 4.819 ( -5.157 3.933 0.000) 6.486 4.842 ( -0.422 -6.291 -0.000) 6.305 4.864 ( 6.431 5.831 -0.000) 8.681 4.989 ( -7.896 -0.615 0.000) 7.920 5.004 ( -16.378 3.070 0.000) 16.663 5.027 ( -16.753 -15.287 0.000) 22.679 5.109 ( -8.098 12.692 0.000) 15.055 5.270 ( -0.186 11.979 0.000) 11.981 5.428 ( 7.708 10.839 0.000) 13.300 5.790 ( 11.259 8.085 -0.000) 13.861 6.093 ( 0.773 10.716 0.000) 10.744 6.166 ( 8.418 1.169 -0.000) 8.499 6.225 ( 10.051 -0.630 -0.000) 10.071 6.290 ( -1.001 1.335 0.000) 1.669 6.373 ( 5.491 -5.419 -0.000) 7.714 6.801 ( -9.146 10.655 0.000) 14.042 6.849 ( 7.018 -5.001 -0.000) 8.617 6.911 ( -1.421 -1.214 0.000) 1.869 7.329 ( 1.376 -17.825 -0.000) 17.878 7.475 ( 7.265 0.712 -0.000) 7.299 7.513 ( -3.551 4.496 0.000) 5.729 7.744 ( 13.329 1.860 -0.000) 13.458 7.762 ( 1.671 -8.516 -0.000) 8.679 7.938 ( -17.198 1.352 0.000) 17.251 7.997 ( 7.994 -1.376 -0.000) 8.112 8.019 ( 7.528 -9.949 -0.000) 12.476 8.244 ( -11.456 10.900 0.000) 15.813 8.340 ( -9.393 6.771 0.000) 11.579 8.599 ( -2.556 -3.065 -0.000) 3.991 8.674 ( -3.125 -5.446 -0.000) 6.279 8.897 ( -6.023 -1.453 0.000) 6.196 8.900 ( -6.835 3.126 0.000) 7.516 9.016 ( -11.087 -5.120 0.000) 12.213 9.020 ( -7.257 -6.682 0.000) 9.864 9.213 ( -2.473 0.320 0.000) 2.494 9.240 ( 1.934 -3.035 -0.000) 3.599 9.352 ( 2.799 -3.590 -0.000) 4.552 9.359 ( -3.318 -2.192 0.000) 3.977 9.571 ( 2.318 -8.853 -0.000) 9.151 9.597 ( -7.615 3.322 0.000) 8.308 9.622 ( -2.203 -2.928 -0.000) 3.665 9.797 ( -7.850 4.991 0.000) 9.302 9.852 ( -8.177 -8.985 -0.000) 12.149 9.945 ( -1.850 -2.877 -0.000) 3.420 10.008 ( 0.820 -3.388 -0.000) 3.486 10.096 ( -6.978 -4.028 0.000) 8.057 10.257 ( 1.781 -9.894 -0.000) 10.053 10.302 ( 3.618 4.063 0.000) 5.440 10.304 ( 6.456 0.316 -0.000) 6.464 10.453 ( 2.887 3.849 0.000) 4.811 10.629 ( 7.261 3.983 -0.000) 8.282 10.657 ( -1.439 4.233 0.000) 4.471 10.695 ( 3.205 -6.711 -0.000) 7.437 10.738 ( -1.187 6.058 0.000) 6.173 10.913 ( -0.178 1.038 0.000) 1.053 10.981 ( -4.246 -3.845 0.000) 5.729 10.991 ( 0.373 0.199 -0.000) 0.423 11.021 ( 0.691 3.083 0.000) 3.160 11.163 ( 3.589 -0.277 -0.000) 3.600 11.269 ( 2.184 5.651 0.000) 6.059 11.370 ( 11.861 -8.591 -0.000) 14.645 11.442 ( 0.196 4.954 0.000) 4.958 11.446 ( 2.650 7.819 0.000) 8.256 11.540 ( -5.628 5.772 0.000) 8.061 11.662 ( 1.544 0.502 -0.000) 1.623 11.694 ( -2.936 -5.243 -0.000) 6.009 11.777 ( -0.753 4.724 0.000) 4.784 11.937 ( 1.342 3.811 0.000) 4.041 12.017 ( 6.035 -1.583 -0.000) 6.239 12.081 ( 8.296 -4.497 -0.000) 9.437 12.202 ( -1.072 9.187 0.000) 9.249 12.301 ( -2.979 6.942 0.000) 7.554 12.798 ( -1.917 -4.364 -0.000) 4.766 12.945 ( -3.217 -1.823 0.000) 3.698 13.335 ( -0.258 0.608 0.000) 0.660 13.416 ( -1.331 -3.841 -0.000) 4.065 13.496 ( 5.023 5.630 0.000) 7.545 13.616 ( -0.931 -3.366 -0.000) 3.493 13.727 ( 6.577 4.949 -0.000) 8.231 13.779 ( 4.135 3.786 -0.000) 5.607 13.971 ( 0.977 -3.256 -0.000) 3.400 13.990 ( -5.316 -3.184 0.000) 6.196 14.076 ( -1.735 0.716 0.000) 1.877 14.138 ( -1.184 2.703 0.000) 2.951 15.285 ( 3.812 -5.185 -0.000) 6.436 15.416 ( -7.044 2.118 0.000) 7.355 15.622 ( -9.912 -8.356 0.000) 12.964 16.034 ( 9.724 4.371 -0.000) 10.662 16.288 ( 8.858 -3.329 -0.000) 9.463 16.382 ( -0.734 6.502 0.000) 6.543 16.620 ( -4.342 -2.111 0.000) 4.828 16.735 ( 3.973 0.470 -0.000) 4.000 16.819 ( -2.975 -5.747 -0.000) 6.471 16.887 ( -7.421 -2.172 0.000) 7.732 17.164 ( 6.895 0.705 -0.000) 6.931 17.179 ( 0.660 5.285 0.000) 5.326 17.338 ( -6.041 -2.782 0.000) 6.651 17.642 ( 9.303 6.714 -0.000) 11.472 17.880 ( 7.521 -2.892 -0.000) 8.058 18.038 ( -4.531 6.705 0.000) 8.093 ======================= 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| 2.062 ( 30.025 -7.489 7.312) 31.797 2.107 ( 30.132 -9.073 9.710) 32.933 2.973 ( -5.996 9.722 -9.021) 14.555 3.029 ( -5.676 8.808 -12.538) 16.340 3.237 ( -11.499 5.992 -13.400) 18.646 3.300 ( -7.605 13.503 -2.805) 15.749 3.318 ( -5.421 6.288 -8.716) 12.037 3.412 ( -8.044 6.653 -1.686) 10.574 3.559 ( -1.345 -8.469 6.461) 10.737 3.656 ( 32.533 -9.090 6.154) 34.335 3.794 ( -1.376 -3.203 7.291) 8.081 3.882 ( -6.289 -0.046 6.067) 8.739 3.960 ( -5.987 -4.887 6.866) 10.338 4.046 ( -3.182 -11.843 2.608) 12.537 4.071 ( -1.043 -13.677 11.108) 17.651 4.142 ( -12.141 -7.441 5.402) 15.230 4.393 ( -1.230 0.842 1.448) 2.078 4.500 ( -6.002 -0.520 0.884) 6.089 4.653 ( 4.393 2.731 -2.268) 5.648 4.740 ( -5.786 -1.765 4.358) 7.456 4.789 ( 2.944 -1.998 1.083) 3.719 4.816 ( -2.120 -1.850 1.031) 2.997 4.852 ( -8.671 -6.934 0.661) 11.122 4.896 ( -2.728 -5.027 5.957) 8.258 4.978 ( -3.179 -2.558 6.137) 7.370 5.045 ( 0.779 6.946 -4.416) 8.268 5.304 ( 0.863 9.103 -10.780) 14.136 5.499 ( 4.715 4.299 -6.485) 9.098 5.614 ( -8.108 26.468 10.642) 29.657 5.672 ( -13.960 -9.940 -31.952) 36.258 5.960 ( 2.580 11.276 2.795) 11.900 6.091 ( 13.989 3.981 -10.431) 17.898 6.249 ( 14.077 -0.548 -4.204) 14.702 6.391 ( 7.632 3.536 -1.687) 8.579 6.567 ( 8.815 11.054 7.833) 16.163 6.687 ( -3.795 -11.222 0.920) 11.882 6.755 ( -0.719 -16.278 1.969) 16.413 7.001 ( -2.034 4.887 9.020) 10.459 7.191 ( -3.357 -5.580 -3.250) 7.278 7.458 ( 3.871 2.467 0.955) 4.689 7.610 ( 9.331 0.810 -0.544) 9.382 7.708 ( 0.728 -3.221 7.639) 8.322 7.778 ( 10.923 -0.245 2.285) 11.162 7.838 ( -2.970 -4.873 -2.997) 6.445 7.952 ( -8.477 1.780 -1.140) 8.737 8.025 ( 9.256 -3.319 2.820) 10.230 8.323 ( -14.557 6.262 -4.936) 16.597 8.390 ( -10.191 2.520 -3.089) 10.943 8.590 ( -1.676 -3.939 3.302) 5.406 8.621 ( -4.785 -4.570 4.874) 8.218 8.904 ( -8.396 -0.703 3.711) 9.206 8.921 ( -8.273 -0.101 -2.402) 8.615 8.968 ( -11.749 0.440 0.879) 11.790 8.986 ( -12.232 -1.817 2.242) 12.568 9.189 ( 1.132 -2.886 0.257) 3.111 9.263 ( -0.257 0.574 2.415) 2.495 9.302 ( 0.390 -3.472 2.968) 4.584 9.350 ( -2.037 -6.037 7.111) 9.547 9.489 ( -2.835 -1.954 -1.529) 3.767 9.576 ( -1.699 -6.070 -2.445) 6.761 9.681 ( -3.678 2.378 4.881) 6.558 9.776 ( -1.643 2.729 3.752) 4.922 9.828 ( -15.685 0.611 -0.736) 15.714 9.899 ( -1.509 -4.191 0.086) 4.455 9.995 ( 1.848 -4.649 1.327) 5.176 10.020 ( 1.002 -1.991 -0.425) 2.269 10.207 ( 0.113 -1.015 3.409) 3.559 10.316 ( -1.681 -2.454 1.735) 3.444 10.385 ( 4.861 1.407 4.350) 6.673 10.540 ( 7.790 5.323 1.839) 9.612 10.552 ( 1.424 -4.341 1.043) 4.686 10.674 ( 7.005 2.328 -3.468) 8.156 10.698 ( -9.659 3.037 -3.043) 10.573 10.764 ( 3.102 -3.346 0.923) 4.655 10.879 ( 0.692 2.899 -5.002) 5.823 10.978 ( -1.326 -0.017 -0.578) 1.447 10.996 ( -1.393 0.857 1.052) 1.945 11.060 ( 1.932 0.928 -0.437) 2.187 11.159 ( 5.930 2.859 -1.584) 6.771 11.247 ( 4.839 -5.237 -1.558) 7.298 11.335 ( 4.518 2.597 -0.906) 5.289 11.457 ( 5.164 1.797 -2.312) 5.936 11.494 ( 0.979 0.319 -3.574) 3.719 11.634 ( -1.213 3.235 0.672) 3.520 11.654 ( -1.801 0.618 0.306) 1.929 11.687 ( -3.968 1.169 2.717) 4.950 11.809 ( -2.608 1.716 -4.303) 5.316 11.925 ( 6.451 0.071 -4.835) 8.062 12.020 ( 5.082 2.088 2.495) 6.034 12.060 ( 8.753 -0.692 1.521) 8.911 12.270 ( -1.469 7.191 -6.600) 9.871 12.351 ( -3.102 3.309 -4.768) 6.581 12.777 ( -2.309 -1.764 3.369) 4.449 12.905 ( -1.873 -3.886 1.203) 4.478 13.326 ( -1.817 -1.209 0.276) 2.200 13.409 ( -0.658 4.291 -1.056) 4.468 13.550 ( 2.170 -2.381 -0.920) 3.350 13.577 ( 3.430 1.172 1.409) 3.889 13.749 ( 8.606 0.789 -2.511) 9.000 13.822 ( 3.330 2.475 -1.892) 4.560 13.955 ( 2.990 -1.159 2.733) 4.213 13.962 ( -7.049 -1.647 0.734) 7.276 14.070 ( -2.890 -0.813 -0.274) 3.015 14.167 ( -2.245 2.458 -1.598) 3.693 15.253 ( 3.331 -2.965 3.370) 5.589 15.448 ( -8.007 -0.072 1.273) 8.108 15.529 ( -8.164 -4.825 2.218) 9.739 16.074 ( 8.997 4.210 -2.239) 10.183 16.251 ( 9.640 -4.177 2.270) 10.749 16.478 ( -0.725 4.205 0.013) 4.267 16.567 ( -2.860 -2.085 -1.990) 4.060 16.743 ( 2.598 -1.376 0.843) 3.058 16.780 ( -2.410 -1.706 3.622) 4.673 16.870 ( -8.300 -0.766 0.510) 8.351 17.154 ( 6.938 -0.062 -1.778) 7.163 17.236 ( -0.059 3.730 -0.672) 3.791 17.306 ( -3.837 -2.173 -0.171) 4.413 17.721 ( 9.174 2.989 -1.123) 9.714 17.840 ( 7.390 0.696 -1.308) 7.537 18.081 ( -4.128 3.631 -4.160) 6.894 ======================= 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| 2.171 ( 24.774 -0.000 13.060) 28.006 2.234 ( 28.524 -0.000 17.907) 33.679 2.705 ( -7.074 -0.000 -22.239) 23.337 2.911 ( -17.280 -0.000 -25.638) 30.918 3.148 ( -3.207 0.000 -0.202) 3.213 3.244 ( -0.470 -0.000 -4.876) 4.898 3.520 ( -2.747 0.000 3.956) 4.817 3.562 ( -10.034 0.000 4.727) 11.092 3.590 ( -7.613 0.000 4.067) 8.631 3.692 ( 14.037 -0.000 6.414) 15.433 3.781 ( 12.757 -0.000 4.452) 13.512 3.903 ( 0.035 0.000 1.118) 1.119 3.955 ( -8.762 0.000 0.705) 8.790 4.000 ( -4.754 0.000 4.704) 6.688 4.056 ( -7.789 0.000 6.657) 10.246 4.282 ( 9.933 0.000 19.192) 21.610 4.430 ( 0.945 -0.000 -0.527) 1.082 4.480 ( 2.592 -0.000 -1.694) 3.097 4.650 ( 6.247 -0.000 0.044) 6.248 4.742 ( -14.002 0.000 0.218) 14.004 4.807 ( -2.236 0.000 -0.622) 2.321 4.830 ( -7.345 0.000 -0.497) 7.362 4.910 ( 5.591 -0.000 5.181) 7.622 4.937 ( -10.384 0.000 4.756) 11.421 5.016 ( -5.282 0.000 -1.766) 5.570 5.091 ( -11.871 0.000 12.637) 17.339 5.176 ( -10.910 -0.000 -21.575) 24.177 5.207 ( -1.966 -0.000 -11.104) 11.277 5.416 ( 8.062 -0.000 -8.764) 11.908 5.856 ( 8.164 -0.000 -13.030) 15.376 5.945 ( 9.398 -0.000 3.248) 9.943 6.140 ( 13.514 -0.000 -8.970) 16.220 6.260 ( 11.103 -0.000 -8.559) 14.019 6.332 ( -13.336 0.000 9.115) 16.154 6.529 ( 6.580 0.000 9.676) 11.701 6.612 ( -4.417 -0.000 -12.899) 13.634 6.826 ( 5.154 0.000 6.697) 8.451 7.012 ( -2.715 -0.000 -9.089) 9.486 7.265 ( 2.078 0.000 18.942) 19.056 7.502 ( 0.335 -0.000 0.066) 0.341 7.555 ( 2.713 -0.000 -2.634) 3.781 7.747 ( 11.389 -0.000 0.534) 11.402 7.802 ( 4.584 -0.000 2.594) 5.267 7.872 ( -15.064 0.000 5.381) 15.996 7.987 ( 9.705 -0.000 4.411) 10.660 8.010 ( 1.872 -0.000 1.662) 2.503 8.289 ( -14.161 0.000 -7.527) 16.037 8.316 ( -6.369 -0.000 -8.084) 10.292 8.614 ( 1.601 0.000 5.392) 5.624 8.650 ( -8.648 0.000 2.732) 9.069 8.892 ( -3.348 0.000 -0.640) 3.409 8.940 ( -8.959 0.000 -3.009) 9.450 8.988 ( -8.909 0.000 7.062) 11.368 9.052 ( -11.111 0.000 6.515) 12.880 9.172 ( 0.877 0.000 1.383) 1.637 9.264 ( 1.264 -0.000 0.899) 1.551 9.336 ( -2.633 0.000 3.195) 4.140 9.448 ( -3.267 0.000 -3.260) 4.615 9.476 ( -0.281 0.000 14.822) 14.825 9.490 ( 2.185 -0.000 1.212) 2.499 9.772 ( -6.706 0.000 -0.131) 6.707 9.795 ( -0.662 -0.000 -6.759) 6.791 9.827 ( -11.389 0.000 5.555) 12.672 9.942 ( -4.545 0.000 7.726) 8.964 10.001 ( 3.445 0.000 3.519) 4.925 10.014 ( 1.236 0.000 4.827) 4.983 10.269 ( -4.393 0.000 4.103) 6.011 10.285 ( 1.286 -0.000 -0.319) 1.325 10.418 ( 4.636 -0.000 0.973) 4.737 10.576 ( 5.748 -0.000 3.700) 6.836 10.588 ( -10.921 -0.000 -11.868) 16.128 10.621 ( 6.985 -0.000 -4.193) 8.146 10.672 ( 3.445 -0.000 -2.342) 4.166 10.712 ( 3.569 -0.000 1.447) 3.851 10.905 ( 3.205 -0.000 2.037) 3.798 10.956 ( -7.309 0.000 -0.932) 7.368 11.010 ( 3.735 -0.000 -0.041) 3.735 11.038 ( -0.366 -0.000 -1.720) 1.759 11.188 ( 4.350 -0.000 0.711) 4.408 11.214 ( 3.503 -0.000 0.720) 3.576 11.313 ( 6.134 -0.000 -1.824) 6.399 11.411 ( 2.766 -0.000 -3.411) 4.392 11.462 ( 3.330 -0.000 -2.470) 4.146 11.631 ( -5.821 0.000 -5.747) 8.179 11.669 ( -0.417 0.000 0.684) 0.801 11.720 ( 3.750 -0.000 -5.679) 6.806 11.741 ( -7.274 0.000 3.706) 8.164 11.889 ( 5.331 -0.000 -1.423) 5.518 12.073 ( 8.558 -0.000 0.158) 8.559 12.080 ( 3.759 -0.000 1.375) 4.002 12.225 ( 0.723 -0.000 -6.479) 6.519 12.267 ( -4.785 -0.000 -8.028) 9.346 12.822 ( -4.611 0.000 3.937) 6.063 12.906 ( 0.657 0.000 2.764) 2.840 13.330 ( -1.299 0.000 0.854) 1.554 13.468 ( 7.293 -0.000 -3.695) 8.175 13.473 ( -6.732 0.000 1.301) 6.856 13.617 ( 1.065 0.000 2.018) 2.282 13.697 ( 8.969 -0.000 -4.663) 10.109 13.794 ( 3.022 -0.000 -3.655) 4.742 13.974 ( -5.772 0.000 2.928) 6.473 13.997 ( 3.955 -0.000 3.686) 5.406 14.055 ( -4.333 0.000 -1.108) 4.472 14.153 ( -1.262 -0.000 -2.780) 3.053 15.292 ( 3.703 0.000 5.301) 6.466 15.417 ( -7.487 0.000 -3.012) 8.071 15.596 ( -7.328 0.000 9.163) 11.733 16.063 ( 6.935 -0.000 -5.113) 8.616 16.257 ( 8.434 -0.000 3.475) 9.122 16.419 ( -0.426 -0.000 -7.464) 7.476 16.591 ( -1.763 0.000 3.861) 4.245 16.738 ( 2.263 -0.000 -0.038) 2.264 16.842 ( -3.168 0.000 5.806) 6.614 16.879 ( -7.865 0.000 1.432) 7.994 17.124 ( 6.518 -0.000 -2.257) 6.898 17.230 ( 1.362 -0.000 -5.253) 5.427 17.308 ( -4.075 0.000 4.337) 5.951 17.664 ( 7.025 -0.000 -7.222) 10.076 17.879 ( 8.196 -0.000 3.397) 8.872 18.029 ( -4.523 -0.000 -6.671) 8.060 ======================= 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| 2.477 ( 6.492 9.377 2.654) 11.710 2.522 ( 10.316 4.585 5.024) 12.357 2.717 ( 3.435 8.079 -2.570) 9.147 2.778 ( 8.053 7.168 3.504) 11.336 3.013 ( -1.664 0.003 -13.063) 13.169 3.180 ( 0.777 -3.246 -15.065) 15.430 3.270 ( -2.702 0.524 -10.780) 11.126 3.309 ( 0.272 -2.150 -11.687) 11.886 3.599 ( -8.511 -7.545 10.570) 15.527 3.767 ( -2.534 -4.248 5.868) 7.674 3.843 ( -5.921 -6.842 2.801) 9.471 3.913 ( -4.635 -4.875 4.495) 8.090 3.999 ( -2.743 -8.265 14.530) 16.940 4.060 ( -8.666 -4.750 11.634) 15.265 4.077 ( -10.505 -1.700 5.596) 12.024 4.377 ( -4.343 -5.141 4.974) 8.368 4.467 ( 3.661 -8.697 0.350) 9.442 4.510 ( -5.140 -3.424 -1.024) 6.261 4.650 ( 6.770 8.786 6.718) 12.967 4.715 ( -5.238 -5.348 9.252) 11.901 4.793 ( -10.476 -7.346 3.670) 13.311 4.810 ( -11.087 -7.298 4.405) 13.985 4.849 ( -0.615 11.523 -0.883) 11.573 4.881 ( 6.043 3.983 -0.760) 7.277 4.976 ( 4.386 4.455 -3.715) 7.272 4.984 ( 11.080 0.231 -2.941) 11.466 5.183 ( 13.213 1.216 -2.397) 13.484 5.268 ( 1.814 12.571 -1.360) 12.774 5.486 ( 5.355 4.326 -5.124) 8.581 5.633 ( -12.438 -10.602 -31.664) 35.633 5.961 ( 9.471 7.133 -0.646) 11.874 6.199 ( 6.005 8.121 0.197) 10.102 6.334 ( 4.658 6.301 -3.637) 8.639 6.466 ( 5.352 12.924 -1.555) 14.075 6.515 ( 14.725 -0.699 0.233) 14.743 6.728 ( -1.077 1.564 -12.834) 12.974 6.815 ( -4.227 4.816 16.031) 17.264 7.045 ( 3.381 -10.280 8.068) 13.498 7.238 ( -17.582 -2.014 -5.375) 18.495 7.371 ( -4.908 -13.637 3.873) 15.002 7.636 ( 1.149 1.309 8.052) 8.238 7.737 ( -2.776 -4.380 -1.396) 5.370 7.852 ( 2.930 6.552 -0.475) 7.193 7.866 ( 4.779 3.257 -0.060) 5.784 8.009 ( -0.871 2.080 -4.828) 5.328 8.060 ( -2.557 -5.855 -3.860) 7.464 8.163 ( 1.196 1.638 4.194) 4.659 8.261 ( -1.177 -1.190 -1.299) 2.119 8.585 ( -4.119 -5.185 3.907) 7.688 8.678 ( -3.370 -0.627 6.347) 7.213 8.805 ( -4.483 -6.593 -1.582) 8.128 8.858 ( -2.815 -4.329 3.414) 6.190 8.895 ( -8.176 -5.925 2.397) 10.378 8.919 ( -7.120 -8.084 0.524) 10.785 9.219 ( -0.430 1.362 3.871) 4.126 9.269 ( 0.463 -1.588 0.716) 1.802 9.335 ( -2.284 -1.626 1.944) 3.411 9.415 ( -0.121 -6.046 5.750) 8.344 9.481 ( -13.372 -3.854 3.378) 14.320 9.539 ( -7.355 -5.058 4.744) 10.109 9.638 ( 1.202 -5.258 4.071) 6.757 9.732 ( -4.637 -0.576 -2.862) 5.479 9.743 ( -0.545 -5.180 -4.237) 6.714 9.913 ( 0.731 1.583 1.800) 2.506 9.994 ( -1.340 0.848 -4.640) 4.904 10.094 ( -1.450 -1.448 8.227) 8.479 10.212 ( -7.117 -7.741 2.183) 10.739 10.349 ( -1.104 4.349 5.225) 6.887 10.438 ( 7.398 -9.045 0.216) 11.687 10.492 ( -3.210 3.619 -1.421) 5.041 10.579 ( -0.239 0.589 0.991) 1.177 10.661 ( -0.175 2.458 -5.065) 5.632 10.692 ( 4.908 4.012 -3.459) 7.221 10.797 ( 1.644 0.233 -3.706) 4.061 10.860 ( 1.380 3.423 2.069) 4.231 10.945 ( -3.404 -0.898 2.334) 4.225 10.983 ( 0.784 -2.033 -3.423) 4.058 11.092 ( 5.015 3.644 3.020) 6.896 11.194 ( 4.892 1.502 -3.156) 6.012 11.230 ( -2.202 3.432 -6.076) 7.318 11.429 ( 4.474 4.967 2.552) 7.155 11.489 ( 0.327 2.867 -1.770) 3.385 11.526 ( 1.090 7.474 3.555) 8.348 11.556 ( 5.505 -3.481 0.464) 6.529 11.633 ( -0.320 -4.222 -2.261) 4.800 11.664 ( -1.624 -0.942 -1.138) 2.195 11.751 ( 1.454 3.639 -4.954) 6.316 11.969 ( 4.110 6.455 0.029) 7.653 12.056 ( 3.621 0.005 -4.975) 6.153 12.173 ( 1.717 6.906 -1.701) 7.317 12.209 ( 7.889 -1.039 -1.276) 8.059 12.256 ( 0.447 5.299 -3.661) 6.456 12.782 ( -2.222 -2.674 1.367) 3.736 12.910 ( -3.187 -2.381 1.913) 4.415 13.325 ( -0.851 -0.081 1.082) 1.379 13.373 ( -1.341 -2.741 -2.289) 3.815 13.569 ( 3.456 4.383 0.903) 5.654 13.613 ( 1.674 0.808 -2.336) 2.985 13.802 ( 4.742 5.931 -1.132) 7.677 13.824 ( 3.751 2.983 -1.809) 5.122 13.914 ( -4.892 -4.536 1.874) 6.930 14.006 ( 0.167 -1.994 0.730) 2.130 14.057 ( -1.112 1.794 1.664) 2.688 14.117 ( -0.040 -1.283 -2.114) 2.473 15.337 ( -2.019 -2.452 2.778) 4.220 15.358 ( -2.526 -2.522 3.539) 5.027 15.499 ( -7.889 -7.164 1.148) 10.718 16.113 ( 6.359 5.788 -4.219) 9.578 16.372 ( 1.019 3.469 0.880) 3.721 16.432 ( 3.567 0.225 4.614) 5.836 16.545 ( -4.194 -2.857 -2.265) 5.557 16.766 ( -1.349 -0.113 2.020) 2.432 16.791 ( -2.142 -5.533 1.212) 6.056 16.808 ( -3.620 -1.726 -0.101) 4.012 17.198 ( 2.699 4.586 -0.589) 5.354 17.226 ( 4.005 1.418 -2.558) 4.960 17.281 ( -3.062 -2.041 0.981) 3.808 17.776 ( 8.140 7.503 1.344) 11.152 17.910 ( 1.618 1.630 -7.148) 7.508 17.993 ( 2.043 2.461 -1.369) 3.479 ======================= 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| 1.950 ( 34.070 -0.000 -0.000) 34.070 1.965 ( 33.711 -0.000 -0.000) 33.711 3.144 ( -4.455 0.000 0.000) 4.455 3.264 ( -6.990 0.000 0.000) 6.990 3.356 ( -4.824 0.000 0.000) 4.824 3.360 ( -5.808 0.000 0.000) 5.808 3.399 ( -4.405 0.000 0.000) 4.405 3.468 ( -13.299 0.000 0.000) 13.299 3.482 ( -15.769 0.000 0.000) 15.769 3.558 ( 56.279 -0.000 -0.000) 56.279 3.744 ( -6.758 0.000 0.000) 6.758 3.789 ( -4.971 0.000 0.000) 4.971 3.806 ( -2.687 0.000 0.000) 2.687 3.938 ( -6.502 0.000 0.000) 6.502 3.987 ( -14.490 0.000 0.000) 14.490 4.005 ( -15.542 0.000 0.000) 15.542 4.410 ( -1.840 0.000 0.000) 1.840 4.512 ( -15.286 0.000 0.000) 15.286 4.654 ( -18.543 0.000 0.000) 18.543 4.687 ( -1.430 0.000 0.000) 1.430 4.713 ( 3.369 -0.000 -0.000) 3.369 4.761 ( -12.230 0.000 0.000) 12.230 4.848 ( 3.112 -0.000 -0.000) 3.112 4.866 ( 1.356 -0.000 -0.000) 1.356 4.897 ( 21.852 -0.000 -0.000) 21.852 5.143 ( 2.576 -0.000 -0.000) 2.576 5.486 ( 2.779 -0.000 -0.000) 2.779 5.546 ( 5.594 -0.000 -0.000) 5.594 5.709 ( 7.568 -0.000 -0.000) 7.568 5.964 ( -0.099 0.000 0.000) 0.099 6.101 ( -13.304 0.000 0.000) 13.304 6.172 ( -12.352 0.000 0.000) 12.352 6.291 ( 9.992 -0.000 -0.000) 9.992 6.338 ( -7.849 0.000 0.000) 7.849 6.430 ( 12.306 -0.000 -0.000) 12.306 6.560 ( 7.306 -0.000 -0.000) 7.306 6.612 ( 15.359 -0.000 -0.000) 15.359 7.025 ( -4.359 0.000 0.000) 4.359 7.245 ( -4.000 0.000 0.000) 4.000 7.441 ( 8.173 -0.000 -0.000) 8.173 7.631 ( 6.240 -0.000 -0.000) 6.240 7.648 ( 7.989 -0.000 -0.000) 7.989 7.759 ( 12.125 -0.000 -0.000) 12.125 7.769 ( -16.244 0.000 0.000) 16.244 7.972 ( 11.135 -0.000 -0.000) 11.135 8.004 ( -2.804 0.000 0.000) 2.804 8.399 ( -15.772 0.000 0.000) 15.772 8.426 ( -11.839 0.000 0.000) 11.839 8.514 ( -0.446 0.000 0.000) 0.446 8.579 ( -6.000 0.000 0.000) 6.000 8.862 ( -9.637 0.000 0.000) 9.637 8.932 ( -13.239 0.000 0.000) 13.239 8.932 ( -10.373 0.000 0.000) 10.373 9.008 ( -15.778 0.000 0.000) 15.778 9.172 ( -0.478 0.000 0.000) 0.478 9.216 ( -1.754 0.000 0.000) 1.754 9.260 ( -1.554 0.000 0.000) 1.554 9.282 ( 1.855 -0.000 -0.000) 1.855 9.520 ( -4.320 0.000 0.000) 4.320 9.575 ( -1.681 0.000 0.000) 1.681 9.656 ( 2.237 -0.000 -0.000) 2.237 9.725 ( -1.352 0.000 0.000) 1.352 9.837 ( -18.030 0.000 0.000) 18.030 9.843 ( -4.489 0.000 0.000) 4.489 9.939 ( 5.221 -0.000 -0.000) 5.221 10.040 ( 1.116 -0.000 -0.000) 1.116 10.211 ( -7.642 0.000 0.000) 7.642 10.273 ( 0.794 -0.000 -0.000) 0.794 10.364 ( 5.102 -0.000 -0.000) 5.102 10.473 ( 11.139 -0.000 -0.000) 11.139 10.607 ( 5.738 -0.000 -0.000) 5.738 10.679 ( 1.404 -0.000 -0.000) 1.404 10.716 ( 8.537 -0.000 -0.000) 8.537 10.749 ( -14.852 0.000 0.000) 14.852 10.947 ( 4.821 -0.000 -0.000) 4.821 10.987 ( 2.134 -0.000 -0.000) 2.134 11.006 ( -9.649 0.000 0.000) 9.649 11.055 ( 6.561 -0.000 -0.000) 6.561 11.192 ( 6.490 -0.000 -0.000) 6.490 11.211 ( 4.046 -0.000 -0.000) 4.046 11.368 ( 2.335 -0.000 -0.000) 2.335 11.455 ( 4.407 -0.000 -0.000) 4.407 11.578 ( 1.873 -0.000 -0.000) 1.873 11.618 ( -3.237 0.000 0.000) 3.237 11.675 ( -0.569 0.000 0.000) 0.569 11.677 ( -3.187 0.000 0.000) 3.187 11.856 ( 1.057 -0.000 -0.000) 1.057 11.993 ( 6.114 -0.000 -0.000) 6.114 12.007 ( 6.507 -0.000 -0.000) 6.507 12.008 ( 8.682 -0.000 -0.000) 8.682 12.386 ( -4.412 0.000 0.000) 4.412 12.411 ( -2.455 0.000 0.000) 2.455 12.737 ( -0.350 0.000 0.000) 0.350 12.857 ( -1.781 0.000 0.000) 1.781 13.308 ( -3.124 0.000 0.000) 3.124 13.451 ( -7.600 0.000 0.000) 7.600 13.524 ( 8.150 -0.000 -0.000) 8.150 13.583 ( 5.612 -0.000 -0.000) 5.612 13.778 ( 9.926 -0.000 -0.000) 9.926 13.862 ( 4.199 -0.000 -0.000) 4.199 13.919 ( 2.710 -0.000 -0.000) 2.710 13.948 ( -7.977 0.000 0.000) 7.977 14.065 ( -3.768 0.000 0.000) 3.768 14.199 ( -2.248 0.000 0.000) 2.248 15.209 ( 2.990 -0.000 -0.000) 2.990 15.453 ( -9.416 0.000 0.000) 9.416 15.459 ( -7.594 0.000 0.000) 7.594 16.124 ( 9.542 -0.000 -0.000) 9.542 16.196 ( 11.374 -0.000 -0.000) 11.374 16.534 ( -1.962 0.000 0.000) 1.962 16.556 ( -4.474 0.000 0.000) 4.474 16.729 ( -2.834 0.000 0.000) 2.834 16.730 ( 4.816 -0.000 -0.000) 4.816 16.860 ( -9.114 0.000 0.000) 9.114 17.164 ( 7.670 -0.000 -0.000) 7.670 17.260 ( -3.904 0.000 0.000) 3.904 17.304 ( 0.117 -0.000 -0.000) 0.117 17.760 ( 10.003 -0.000 -0.000) 10.003 17.846 ( 7.621 -0.000 -0.000) 7.621 18.136 ( -4.312 0.000 0.000) 4.312 ======================= 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| 2.435 ( 28.012 -4.700 -0.000) 28.403 2.442 ( 29.495 -5.834 -0.000) 30.066 2.930 ( -5.010 18.123 0.000) 18.802 3.009 ( -14.127 15.927 0.000) 21.290 3.169 ( -8.772 5.785 0.000) 10.508 3.261 ( -0.472 3.590 0.000) 3.621 3.346 ( -7.603 -4.740 0.000) 8.960 3.382 ( -6.355 -6.081 0.000) 8.795 3.383 ( -3.321 -4.397 -0.000) 5.510 3.670 ( -2.363 -2.967 -0.000) 3.793 3.725 ( -5.451 -0.847 0.000) 5.517 3.809 ( -7.691 -4.532 0.000) 8.927 3.838 ( -5.074 -2.806 0.000) 5.798 3.913 ( -10.299 -5.815 0.000) 11.828 3.926 ( -11.376 -13.282 -0.000) 17.488 4.247 ( 6.611 -3.897 -0.000) 7.674 4.340 ( -4.686 -6.393 -0.000) 7.926 4.430 ( 7.347 -9.124 -0.000) 11.714 4.521 ( -0.903 -4.406 -0.000) 4.498 4.570 ( -19.543 -7.701 0.000) 21.005 4.576 ( -4.124 -8.598 -0.000) 9.536 4.838 ( 11.543 4.784 -0.000) 12.495 4.985 ( 10.711 -0.191 -0.000) 10.712 5.005 ( 14.535 5.595 -0.000) 15.574 5.104 ( 3.056 9.373 0.000) 9.858 5.168 ( 17.904 5.047 -0.000) 18.601 5.378 ( -8.478 35.366 0.000) 36.368 5.444 ( 2.231 9.532 0.000) 9.789 5.587 ( 1.762 3.096 0.000) 3.562 5.969 ( -8.752 -1.705 0.000) 8.917 5.987 ( -5.097 -8.133 -0.000) 9.598 6.034 ( 7.302 1.707 -0.000) 7.499 6.397 ( 3.098 -1.553 -0.000) 3.465 6.419 ( -1.890 -3.664 -0.000) 4.123 6.619 ( 15.770 9.683 -0.000) 18.505 6.683 ( 5.605 -16.306 -0.000) 17.243 6.876 ( 10.055 -7.325 -0.000) 12.440 6.897 ( -5.628 9.614 0.000) 11.140 7.159 ( -4.420 -2.914 0.000) 5.294 7.349 ( -28.101 4.180 0.000) 28.410 7.570 ( 5.276 -1.867 -0.000) 5.597 7.700 ( 0.290 -2.910 -0.000) 2.924 7.793 ( 2.611 -5.308 -0.000) 5.916 7.910 ( 8.759 -2.620 -0.000) 9.142 8.059 ( 3.153 2.918 -0.000) 4.296 8.086 ( 5.431 1.233 -0.000) 5.569 8.164 ( -11.737 2.583 0.000) 12.018 8.273 ( -7.318 0.690 0.000) 7.350 8.511 ( -4.890 -1.791 0.000) 5.207 8.575 ( 1.256 -5.922 -0.000) 6.054 8.776 ( -5.630 -3.387 0.000) 6.570 8.786 ( -12.410 0.855 0.000) 12.440 8.806 ( -9.091 -3.623 0.000) 9.786 8.827 ( -8.590 -4.093 0.000) 9.515 9.192 ( -1.471 0.284 0.000) 1.498 9.220 ( 1.822 -4.908 -0.000) 5.235 9.277 ( -0.557 -3.605 -0.000) 3.648 9.334 ( 1.715 -3.493 -0.000) 3.891 9.435 ( -6.960 0.450 0.000) 6.975 9.452 ( -15.201 -1.000 0.000) 15.234 9.629 ( 1.437 4.889 0.000) 5.096 9.732 ( -0.621 -2.101 -0.000) 2.191 9.734 ( -0.852 -2.686 -0.000) 2.818 9.854 ( -3.296 -5.269 -0.000) 6.214 10.014 ( 3.523 -1.114 -0.000) 3.695 10.049 ( 0.106 0.564 0.000) 0.574 10.095 ( -10.452 -4.426 0.000) 11.350 10.331 ( 2.840 -5.927 -0.000) 6.572 10.353 ( -2.438 2.579 0.000) 3.549 10.539 ( -11.815 0.659 0.000) 11.834 10.610 ( 4.344 5.714 0.000) 7.178 10.644 ( 6.843 -5.353 -0.000) 8.688 10.784 ( 3.054 3.296 0.000) 4.493 10.809 ( 5.828 -4.009 -0.000) 7.074 10.875 ( -5.296 1.166 0.000) 5.423 10.936 ( -2.405 5.438 0.000) 5.946 11.020 ( 4.580 -0.891 -0.000) 4.666 11.078 ( 1.625 1.617 -0.000) 2.293 11.248 ( 4.761 2.262 -0.000) 5.270 11.281 ( -3.480 -3.364 0.000) 4.841 11.440 ( 8.923 -0.036 -0.000) 8.923 11.527 ( 3.178 3.149 -0.000) 4.474 11.551 ( -0.659 1.403 0.000) 1.550 11.585 ( 2.820 2.673 -0.000) 3.885 11.622 ( -3.278 1.286 0.000) 3.521 11.666 ( -0.907 -1.085 -0.000) 1.414 11.875 ( 7.278 6.120 -0.000) 9.509 12.046 ( 3.739 4.551 0.000) 5.890 12.086 ( 5.258 -0.673 -0.000) 5.301 12.159 ( 9.822 -2.274 -0.000) 10.082 12.309 ( 0.491 6.354 0.000) 6.372 12.352 ( -1.070 4.350 0.000) 4.480 12.754 ( 1.055 -0.746 -0.000) 1.292 12.847 ( -4.791 -4.051 0.000) 6.274 13.291 ( -1.896 -2.369 -0.000) 3.034 13.355 ( -5.478 -0.585 0.000) 5.509 13.631 ( 4.905 3.714 -0.000) 6.153 13.632 ( 5.932 -0.339 -0.000) 5.942 13.857 ( -6.748 -1.964 0.000) 7.028 13.869 ( 5.213 2.171 -0.000) 5.647 13.901 ( 5.581 5.193 -0.000) 7.623 13.962 ( 1.574 -2.014 -0.000) 2.556 14.046 ( -0.675 -2.296 -0.000) 2.394 14.143 ( -2.883 2.194 0.000) 3.623 15.257 ( 0.875 -3.471 -0.000) 3.579 15.332 ( -6.800 0.106 0.000) 6.801 15.398 ( -8.456 -5.613 0.000) 10.150 16.208 ( 7.632 3.915 -0.000) 8.577 16.358 ( 7.545 -3.021 -0.000) 8.127 16.449 ( -1.927 4.994 0.000) 5.353 16.528 ( -4.292 -2.181 0.000) 4.815 16.717 ( -2.519 -3.533 -0.000) 4.339 16.743 ( -3.985 -0.323 0.000) 3.998 16.779 ( -3.713 -2.370 0.000) 4.405 17.239 ( 1.908 1.475 -0.000) 2.412 17.250 ( 4.955 0.252 -0.000) 4.961 17.292 ( -0.268 1.998 0.000) 2.016 17.858 ( 9.239 5.233 -0.000) 10.618 17.951 ( 6.560 -1.248 -0.000) 6.678 18.059 ( -3.208 3.789 0.000) 4.965 ======================= 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| 2.430 ( 29.325 -0.000 4.054) 29.604 2.453 ( 28.155 -0.000 7.163) 29.052 2.923 ( -5.949 -0.000 -18.966) 19.878 3.021 ( -13.266 -0.000 -20.137) 24.114 3.108 ( -3.924 0.000 -0.325) 3.937 3.290 ( -2.515 -0.000 -4.675) 5.308 3.333 ( -8.256 0.000 6.298) 10.385 3.400 ( -6.693 0.000 4.341) 7.978 3.420 ( -6.469 0.000 5.073) 8.221 3.679 ( -3.004 0.000 1.358) 3.297 3.758 ( -8.563 0.000 1.740) 8.738 3.812 ( -9.996 0.000 5.563) 11.439 3.815 ( -4.082 0.000 6.732) 7.873 3.879 ( -5.313 0.000 4.056) 6.685 3.886 ( -5.716 0.000 8.100) 9.914 4.289 ( -7.985 0.000 1.197) 8.074 4.357 ( 24.553 -0.000 14.373) 28.450 4.405 ( -9.526 0.000 8.444) 12.729 4.506 ( -16.210 0.000 1.168) 16.252 4.573 ( -17.603 0.000 10.551) 20.523 4.605 ( 7.101 0.000 9.687) 12.011 4.852 ( 12.850 -0.000 -5.880) 14.131 4.932 ( 9.866 -0.000 -5.752) 11.420 4.973 ( 15.271 -0.000 -8.182) 17.324 5.133 ( 2.458 -0.000 -6.500) 6.950 5.187 ( 14.466 -0.000 -3.776) 14.951 5.407 ( 1.858 -0.000 -13.547) 13.674 5.443 ( -6.677 -0.000 -31.896) 32.587 5.576 ( 2.952 -0.000 -3.119) 4.294 5.853 ( 0.621 0.000 9.488) 9.508 6.038 ( -10.109 0.000 4.993) 11.275 6.160 ( 0.959 -0.000 -12.375) 12.412 6.316 ( 1.451 0.000 14.835) 14.906 6.395 ( 3.760 -0.000 0.989) 3.888 6.657 ( 13.734 -0.000 3.780) 14.244 6.700 ( 6.808 -0.000 -5.355) 8.662 6.792 ( 5.239 -0.000 2.153) 5.664 7.003 ( -0.407 0.000 10.057) 10.066 7.103 ( -6.709 -0.000 -7.003) 9.698 7.357 ( -25.095 0.000 -2.416) 25.211 7.587 ( 1.090 0.000 3.069) 3.257 7.694 ( 0.930 0.000 2.495) 2.663 7.786 ( 4.750 -0.000 4.493) 6.538 7.912 ( 8.093 -0.000 3.008) 8.634 8.065 ( 3.048 -0.000 -3.528) 4.662 8.076 ( 6.057 -0.000 -1.206) 6.176 8.166 ( -12.222 0.000 -2.164) 12.412 8.275 ( -7.150 0.000 -0.690) 7.183 8.514 ( -5.606 0.000 2.210) 6.026 8.564 ( 2.182 0.000 4.764) 5.240 8.780 ( -7.907 0.000 3.732) 8.744 8.802 ( -12.348 0.000 1.221) 12.408 8.804 ( -7.461 0.000 1.594) 7.629 8.821 ( -9.043 0.000 4.882) 10.277 9.169 ( 0.675 -0.000 0.610) 0.910 9.274 ( -1.833 0.000 10.634) 10.791 9.275 ( 0.382 0.000 1.049) 1.116 9.291 ( 1.730 -0.000 -0.844) 1.925 9.434 ( -4.934 0.000 -2.300) 5.444 9.442 ( -12.357 0.000 0.970) 12.395 9.648 ( -2.814 -0.000 -3.190) 4.253 9.716 ( 0.044 0.000 3.086) 3.086 9.784 ( -3.723 0.000 -0.903) 3.831 9.819 ( 0.069 0.000 7.890) 7.890 10.012 ( 3.726 -0.000 1.027) 3.865 10.045 ( 1.103 -0.000 -1.126) 1.576 10.098 ( -11.278 0.000 4.385) 12.101 10.293 ( 1.664 -0.000 1.031) 1.957 10.423 ( -1.671 0.000 6.721) 6.926 10.519 ( -13.576 0.000 -3.564) 14.036 10.580 ( 6.235 -0.000 -2.630) 6.767 10.700 ( 4.023 -0.000 2.994) 5.014 10.780 ( 9.099 -0.000 2.764) 9.510 10.781 ( 1.404 -0.000 -3.663) 3.923 10.866 ( -4.459 0.000 -1.750) 4.790 10.924 ( -1.018 -0.000 -4.458) 4.572 11.062 ( 3.530 -0.000 1.918) 4.017 11.079 ( -0.366 -0.000 -1.955) 1.989 11.243 ( 0.313 0.000 1.171) 1.212 11.257 ( 4.010 -0.000 -1.574) 4.308 11.439 ( 7.719 -0.000 -1.551) 7.873 11.505 ( 3.990 -0.000 -2.270) 4.591 11.544 ( 3.128 -0.000 -2.307) 3.886 11.624 ( -3.284 0.000 -2.485) 4.118 11.633 ( -3.622 0.000 0.114) 3.624 11.655 ( 0.063 0.000 2.041) 2.042 11.876 ( 7.840 -0.000 -6.626) 10.264 12.018 ( 6.657 -0.000 -4.809) 8.213 12.101 ( 2.904 -0.000 2.041) 3.550 12.182 ( 8.862 -0.000 2.318) 9.161 12.321 ( 1.723 -0.000 -4.420) 4.744 12.329 ( -2.015 -0.000 -7.295) 7.568 12.758 ( 0.542 0.000 1.012) 1.147 12.841 ( -3.878 0.000 3.575) 5.274 13.288 ( -1.612 0.000 1.965) 2.542 13.362 ( -6.464 0.000 1.356) 6.605 13.610 ( 6.845 -0.000 -2.596) 7.321 13.655 ( 4.189 -0.000 -0.771) 4.259 13.853 ( -6.490 0.000 1.731) 6.717 13.868 ( 6.304 -0.000 -2.593) 6.816 13.890 ( 4.459 -0.000 -4.184) 6.115 14.000 ( 4.344 -0.000 3.651) 5.674 14.014 ( -3.262 0.000 -0.571) 3.311 14.149 ( -3.086 0.000 -1.521) 3.441 15.258 ( 0.680 0.000 3.621) 3.684 15.336 ( -7.152 0.000 -0.270) 7.157 15.391 ( -7.657 0.000 5.483) 9.417 16.215 ( 6.850 -0.000 -3.624) 7.749 16.342 ( 7.974 -0.000 1.459) 8.106 16.473 ( -3.121 -0.000 -3.909) 5.002 16.515 ( -2.851 0.000 2.431) 3.747 16.712 ( -2.319 0.000 2.770) 3.613 16.759 ( -6.611 0.000 1.231) 6.725 16.768 ( -1.517 0.000 2.347) 2.794 17.234 ( 4.500 -0.000 -2.170) 4.996 17.253 ( 1.815 -0.000 0.632) 1.922 17.292 ( 0.561 -0.000 -2.341) 2.407 17.861 ( 8.709 -0.000 -5.007) 10.045 17.952 ( 6.786 -0.000 1.503) 6.950 18.055 ( -3.074 -0.000 -4.173) 5.184 ======================= 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| 2.738 ( 8.294 8.294 -8.294) 14.366 2.778 ( 1.450 -2.007 -15.279) 15.478 2.778 ( 8.365 11.822 5.464) 15.478 2.956 ( -1.185 -3.683 -8.803) 9.615 2.956 ( 3.809 6.306 6.180) 9.615 3.210 ( 5.253 5.253 -5.253) 9.098 3.290 ( -0.077 -0.587 -1.961) 2.049 3.290 ( 0.942 1.452 1.097) 2.049 3.382 ( -6.900 -6.900 6.900) 11.952 3.690 ( -3.634 -4.287 1.020) 5.712 3.690 ( -2.327 -1.674 4.941) 5.712 3.758 ( -6.595 -6.595 6.595) 11.422 3.821 ( -7.651 -7.976 6.353) 12.748 3.821 ( -7.002 -6.677 8.300) 12.748 3.868 ( -8.597 -8.597 8.597) 14.890 4.283 ( -5.802 -7.152 0.404) 9.218 4.283 ( -3.103 -1.753 8.501) 9.218 4.330 ( -6.634 -6.634 6.634) 11.490 4.424 ( -10.926 -11.474 8.738) 18.094 4.424 ( -9.832 -9.285 12.021) 18.094 4.921 ( 8.357 8.357 -8.357) 14.475 5.024 ( 4.581 2.615 -12.448) 13.519 5.024 ( 8.515 10.481 -0.648) 13.519 5.101 ( 8.593 8.593 -8.593) 14.884 5.223 ( 8.047 5.254 -19.221) 21.490 5.223 ( 13.634 16.427 -2.461) 21.490 5.373 ( 7.522 7.522 -7.522) 13.028 5.464 ( 3.539 2.121 -9.210) 10.092 5.464 ( 6.374 7.792 -0.703) 10.092 5.576 ( 1.423 1.423 -1.423) 2.465 6.100 ( 2.084 2.084 -2.084) 3.609 6.284 ( -7.462 -9.315 0.050) 11.935 6.284 ( -3.756 -1.903 11.168) 11.935 6.440 ( -11.485 -11.485 11.485) 19.892 6.744 ( 5.247 5.035 -6.096) 9.489 6.744 ( 5.672 5.884 -4.823) 9.489 6.903 ( -0.214 -0.214 0.214) 0.371 6.984 ( -2.459 -4.168 -4.377) 6.525 6.984 ( 0.959 2.668 5.877) 6.525 7.144 ( -5.628 -5.628 5.628) 9.747 7.657 ( -2.312 -3.410 -2.084) 4.617 7.657 ( -0.114 0.985 4.509) 4.617 7.902 ( -5.595 -7.693 -2.798) 9.916 7.902 ( -1.399 0.700 9.792) 9.916 8.009 ( 3.405 3.405 -3.405) 5.898 8.074 ( 4.528 4.528 -4.528) 7.843 8.200 ( -2.004 -3.117 -2.449) 4.442 8.200 ( 0.223 1.336 4.231) 4.442 8.475 ( -3.029 -3.029 3.029) 5.246 8.640 ( -4.599 -6.190 -1.766) 7.912 8.640 ( -1.416 0.175 7.782) 7.912 8.749 ( -3.955 -4.079 3.456) 6.650 8.749 ( -3.705 -3.580 4.204) 6.650 8.750 ( -3.931 -3.931 3.931) 6.809 9.233 ( -3.066 -4.113 -1.122) 5.251 9.233 ( -0.972 0.075 5.160) 5.251 9.263 ( -3.664 -3.664 3.664) 6.345 9.326 ( -1.689 -2.355 -0.977) 3.059 9.326 ( -0.356 0.310 3.022) 3.059 9.384 ( -2.175 -2.175 2.175) 3.767 9.676 ( 2.039 2.039 -2.039) 3.531 9.703 ( -0.399 -0.896 -1.592) 1.870 9.703 ( 0.597 1.094 1.394) 1.870 9.925 ( -6.317 -8.452 -2.220) 10.783 9.925 ( -2.049 0.085 10.586) 10.783 10.057 ( -1.214 -1.467 0.205) 1.915 10.057 ( -0.710 -0.457 1.719) 1.915 10.370 ( -2.155 -2.155 2.155) 3.733 10.376 ( -3.955 -5.031 -0.349) 6.409 10.376 ( -1.803 -0.727 6.107) 6.409 10.685 ( 1.425 0.516 -5.061) 5.283 10.685 ( 3.243 4.152 0.393) 5.283 10.728 ( 0.282 0.282 -0.282) 0.488 10.862 ( 2.581 2.581 -2.581) 4.471 10.912 ( -0.829 -1.516 -1.922) 2.585 10.912 ( 0.547 1.235 2.204) 2.585 10.993 ( 3.440 3.440 -3.440) 5.958 11.182 ( -3.046 -4.734 -3.704) 6.738 11.182 ( 0.329 2.017 6.421) 6.738 11.282 ( 2.477 2.477 -2.477) 4.290 11.533 ( 1.384 1.118 -2.449) 3.027 11.533 ( 1.917 2.183 -0.852) 3.027 11.566 ( 0.622 0.622 -0.622) 1.078 11.592 ( 0.314 -0.292 -2.736) 2.770 11.592 ( 1.525 2.131 0.897) 2.770 11.653 ( -0.395 -0.395 0.395) 0.683 11.941 ( 8.180 8.180 -8.180) 14.169 12.089 ( 1.162 0.575 -3.507) 3.739 12.089 ( 2.334 2.921 0.011) 3.739 12.254 ( 2.639 2.639 -2.639) 4.570 12.324 ( 2.423 1.895 -4.534) 5.479 12.324 ( 3.478 4.006 -1.367) 5.479 12.762 ( 0.479 0.479 -0.479) 0.830 12.811 ( -4.250 -4.250 4.250) 7.361 13.295 ( -2.508 -3.029 0.425) 3.955 13.295 ( -1.467 -0.946 3.549) 3.955 13.675 ( 2.508 2.270 -3.460) 4.839 13.675 ( 2.984 3.222 -2.032) 4.839 13.802 ( -2.994 -2.994 2.994) 5.185 13.915 ( 2.446 2.125 -3.731) 4.942 13.915 ( 3.089 3.410 -1.804) 4.942 13.984 ( -0.695 -0.695 0.695) 1.204 14.084 ( -1.007 -2.106 -3.389) 4.115 14.084 ( 1.191 2.290 3.205) 4.115 15.278 ( -2.771 -3.133 1.323) 4.386 15.278 ( -2.047 -1.685 3.495) 4.386 15.328 ( -4.638 -4.638 4.638) 8.033 16.260 ( 4.557 4.557 -4.557) 7.893 16.423 ( 1.047 1.047 -1.047) 1.814 16.462 ( -1.622 -2.460 -1.729) 3.416 16.462 ( 0.054 0.892 3.298) 3.416 16.703 ( -2.433 -2.610 1.726) 3.964 16.703 ( -2.080 -1.903 2.787) 3.964 16.750 ( -2.895 -2.895 2.895) 5.014 17.271 ( 1.409 1.409 -1.409) 2.440 17.282 ( 1.610 1.402 -2.439) 3.242 17.282 ( 2.025 2.232 -1.195) 3.242 17.962 ( 2.495 1.455 -6.657) 7.256 17.962 ( 4.576 5.616 -0.414) 7.256 18.032 ( 0.671 0.671 -0.671) 1.163 ======================= 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| 2.754 ( 20.604 -0.000 -0.000) 20.604 2.789 ( 24.322 -0.000 -0.000) 24.322 2.964 ( -8.661 0.000 0.000) 8.661 3.004 ( -4.301 0.000 0.000) 4.301 3.032 ( -8.567 0.000 0.000) 8.567 3.269 ( -1.420 0.000 0.000) 1.420 3.295 ( 0.041 -0.000 -0.000) 0.041 3.312 ( -2.121 0.000 0.000) 2.121 3.329 ( 1.199 -0.000 -0.000) 1.199 3.610 ( -9.815 0.000 0.000) 9.815 3.648 ( -2.502 0.000 0.000) 2.502 3.673 ( -5.777 0.000 0.000) 5.777 3.684 ( -4.461 0.000 0.000) 4.461 3.692 ( -6.088 0.000 0.000) 6.088 3.743 ( -9.306 0.000 0.000) 9.306 4.209 ( -4.482 0.000 0.000) 4.482 4.225 ( -6.322 0.000 0.000) 6.322 4.225 ( -5.083 0.000 0.000) 5.083 4.279 ( -13.855 0.000 0.000) 13.855 4.279 ( -12.402 0.000 0.000) 12.402 5.053 ( 29.838 -0.000 -0.000) 29.838 5.073 ( 11.796 -0.000 -0.000) 11.796 5.106 ( 7.432 -0.000 -0.000) 7.432 5.244 ( 12.455 -0.000 -0.000) 12.455 5.267 ( 20.976 -0.000 -0.000) 20.976 5.431 ( 15.029 -0.000 -0.000) 15.029 5.546 ( 1.278 -0.000 -0.000) 1.278 5.586 ( -2.672 0.000 0.000) 2.672 5.760 ( -1.304 0.000 0.000) 1.304 5.817 ( -7.699 0.000 0.000) 7.699 5.880 ( -2.739 0.000 0.000) 2.739 5.911 ( -6.647 0.000 0.000) 6.647 6.245 ( -0.509 0.000 0.000) 0.509 6.265 ( -21.782 0.000 0.000) 21.782 6.770 ( 10.022 -0.000 -0.000) 10.022 6.863 ( -0.383 0.000 0.000) 0.383 6.877 ( -4.449 0.000 0.000) 4.449 6.939 ( 14.353 -0.000 -0.000) 14.353 7.086 ( -9.643 0.000 0.000) 9.643 7.091 ( -5.144 0.000 0.000) 5.144 7.604 ( 3.512 -0.000 -0.000) 3.512 7.663 ( -3.680 0.000 0.000) 3.680 7.782 ( 2.004 -0.000 -0.000) 2.004 7.885 ( -9.440 0.000 0.000) 9.440 8.060 ( -0.222 0.000 0.000) 0.222 8.158 ( 3.295 -0.000 -0.000) 3.295 8.160 ( 2.922 -0.000 -0.000) 2.922 8.195 ( -3.001 0.000 0.000) 3.001 8.432 ( -4.100 0.000 0.000) 4.100 8.560 ( 2.025 -0.000 -0.000) 2.025 8.636 ( -8.753 0.000 0.000) 8.753 8.689 ( -2.968 0.000 0.000) 2.968 8.695 ( -3.919 0.000 0.000) 3.919 8.704 ( -5.056 0.000 0.000) 5.056 9.173 ( 0.164 -0.000 -0.000) 0.164 9.179 ( -0.745 0.000 0.000) 0.745 9.243 ( -9.672 0.000 0.000) 9.672 9.306 ( 4.826 -0.000 -0.000) 4.826 9.345 ( 0.575 -0.000 -0.000) 0.575 9.381 ( -4.177 0.000 0.000) 4.177 9.694 ( 1.527 -0.000 -0.000) 1.527 9.726 ( 0.728 -0.000 -0.000) 0.728 9.736 ( 2.039 -0.000 -0.000) 2.039 9.761 ( -1.285 0.000 0.000) 1.285 9.887 ( -13.424 0.000 0.000) 13.424 10.049 ( 2.106 -0.000 -0.000) 2.106 10.060 ( 0.403 -0.000 -0.000) 0.403 10.299 ( 0.624 -0.000 -0.000) 0.624 10.324 ( -3.009 0.000 0.000) 3.009 10.372 ( -9.609 0.000 0.000) 9.609 10.692 ( 4.538 -0.000 -0.000) 4.538 10.713 ( 1.691 -0.000 -0.000) 1.691 10.758 ( -4.786 0.000 0.000) 4.786 10.880 ( 9.952 -0.000 -0.000) 9.952 10.900 ( 2.872 -0.000 -0.000) 2.872 10.984 ( -0.091 0.000 0.000) 0.091 11.063 ( 2.376 -0.000 -0.000) 2.376 11.082 ( -0.578 0.000 0.000) 0.578 11.170 ( -7.763 0.000 0.000) 7.763 11.317 ( 2.680 -0.000 -0.000) 2.680 11.540 ( 5.081 -0.000 -0.000) 5.081 11.571 ( 1.701 -0.000 -0.000) 1.701 11.578 ( -0.420 0.000 0.000) 0.420 11.614 ( 0.392 -0.000 -0.000) 0.392 11.621 ( 0.922 -0.000 -0.000) 0.922 11.634 ( -0.833 0.000 0.000) 0.833 12.053 ( 8.881 -0.000 -0.000) 8.881 12.113 ( 0.997 -0.000 -0.000) 0.997 12.120 ( 0.457 -0.000 -0.000) 0.457 12.290 ( 10.939 -0.000 -0.000) 10.939 12.376 ( 2.007 -0.000 -0.000) 2.007 12.382 ( 0.945 -0.000 -0.000) 0.945 12.718 ( -8.496 0.000 0.000) 8.496 12.783 ( 2.268 -0.000 -0.000) 2.268 13.253 ( -0.858 0.000 0.000) 0.858 13.277 ( -4.167 0.000 0.000) 4.167 13.708 ( 4.390 -0.000 -0.000) 4.390 13.716 ( 3.287 -0.000 -0.000) 3.287 13.768 ( -4.115 0.000 0.000) 4.115 13.941 ( 3.435 -0.000 -0.000) 3.435 13.964 ( 0.701 -0.000 -0.000) 0.701 13.982 ( -1.933 0.000 0.000) 1.933 14.049 ( 5.996 -0.000 -0.000) 5.996 14.118 ( -3.093 0.000 0.000) 3.093 15.229 ( -0.680 0.000 0.000) 0.680 15.254 ( -4.360 0.000 0.000) 4.360 15.261 ( -5.235 0.000 0.000) 5.235 16.332 ( 5.628 -0.000 -0.000) 5.628 16.416 ( 4.277 -0.000 -0.000) 4.277 16.460 ( -2.078 0.000 0.000) 2.078 16.461 ( -2.157 0.000 0.000) 2.157 16.664 ( -1.476 0.000 0.000) 1.476 16.679 ( -3.660 0.000 0.000) 3.660 16.695 ( -4.902 0.000 0.000) 4.902 17.295 ( 3.456 -0.000 -0.000) 3.456 17.304 ( 2.526 -0.000 -0.000) 2.526 17.316 ( 0.590 -0.000 -0.000) 0.590 18.000 ( 5.627 -0.000 -0.000) 5.627 18.013 ( 3.724 -0.000 -0.000) 3.724 18.051 ( -1.684 0.000 0.000) 1.684 =================== 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 10368.356 10368.356 10368.356 0.000 0.000 0.000 3/41160 20.0 4042.289 4042.289 4042.289 0.000 0.000 0.000 3/41160 30.0 1323.236 1323.236 1323.236 0.000 0.000 0.000 3/41160 40.0 589.457 589.457 589.457 0.000 0.000 0.000 3/41160 50.0 316.932 316.932 316.932 0.000 0.000 0.000 3/41160 60.0 193.205 193.205 193.205 0.000 0.000 0.000 3/41160 70.0 128.878 128.878 128.878 0.000 0.000 0.000 3/41160 80.0 92.006 92.006 92.006 0.000 0.000 0.000 3/41160 90.0 69.243 69.243 69.243 0.000 0.000 0.000 3/41160 100.0 54.338 54.338 54.338 0.000 0.000 0.000 3/41160 110.0 44.095 44.095 44.095 0.000 0.000 0.000 3/41160 120.0 36.769 36.769 36.769 0.000 0.000 0.000 3/41160 130.0 31.347 31.347 31.347 0.000 0.000 0.000 3/41160 140.0 27.218 27.218 27.218 0.000 0.000 0.000 3/41160 150.0 23.994 23.994 23.994 0.000 0.000 0.000 3/41160 160.0 21.423 21.423 21.423 0.000 0.000 0.000 3/41160 170.0 19.335 19.335 19.335 0.000 0.000 0.000 3/41160 180.0 17.610 17.610 17.610 0.000 0.000 0.000 3/41160 190.0 16.166 16.166 16.166 0.000 0.000 0.000 3/41160 200.0 14.941 14.941 14.941 0.000 0.000 0.000 3/41160 210.0 13.890 13.890 13.890 0.000 0.000 0.000 3/41160 220.0 12.980 12.980 12.980 0.000 0.000 0.000 3/41160 230.0 12.185 12.185 12.185 0.000 0.000 0.000 3/41160 240.0 11.484 11.484 11.484 0.000 0.000 0.000 3/41160 250.0 10.863 10.863 10.863 0.000 0.000 0.000 3/41160 260.0 10.307 10.307 10.307 0.000 0.000 0.000 3/41160 270.0 9.808 9.808 9.808 0.000 0.000 0.000 3/41160 280.0 9.358 9.358 9.358 0.000 0.000 0.000 3/41160 290.0 8.949 8.949 8.949 0.000 0.000 0.000 3/41160 300.0 8.576 8.576 8.576 0.000 0.000 0.000 3/41160 310.0 8.234 8.234 8.234 0.000 0.000 0.000 3/41160 320.0 7.920 7.920 7.920 0.000 0.000 0.000 3/41160 330.0 7.630 7.630 7.630 0.000 0.000 0.000 3/41160 340.0 7.362 7.362 7.362 0.000 0.000 0.000 3/41160 350.0 7.113 7.113 7.113 0.000 0.000 0.000 3/41160 360.0 6.882 6.882 6.882 0.000 0.000 0.000 3/41160 370.0 6.665 6.665 6.665 0.000 0.000 0.000 3/41160 380.0 6.463 6.463 6.463 0.000 0.000 0.000 3/41160 390.0 6.274 6.274 6.274 0.000 0.000 0.000 3/41160 400.0 6.095 6.095 6.095 0.000 0.000 0.000 3/41160 410.0 5.928 5.928 5.928 0.000 0.000 0.000 3/41160 420.0 5.769 5.769 5.769 0.000 0.000 0.000 3/41160 430.0 5.620 5.620 5.620 0.000 0.000 0.000 3/41160 440.0 5.478 5.478 5.478 0.000 0.000 0.000 3/41160 450.0 5.344 5.344 5.344 0.000 0.000 0.000 3/41160 460.0 5.217 5.217 5.217 0.000 0.000 0.000 3/41160 470.0 5.095 5.095 5.095 0.000 0.000 0.000 3/41160 480.0 4.980 4.980 4.980 0.000 0.000 0.000 3/41160 490.0 4.870 4.870 4.870 0.000 0.000 0.000 3/41160 500.0 4.765 4.765 4.765 0.000 0.000 0.000 3/41160 510.0 4.665 4.665 4.665 0.000 0.000 0.000 3/41160 520.0 4.569 4.569 4.569 0.000 0.000 0.000 3/41160 530.0 4.477 4.477 4.477 0.000 0.000 0.000 3/41160 540.0 4.389 4.389 4.389 0.000 0.000 0.000 3/41160 550.0 4.304 4.304 4.304 0.000 0.000 0.000 3/41160 560.0 4.223 4.223 4.223 0.000 0.000 0.000 3/41160 570.0 4.145 4.145 4.145 0.000 0.000 0.000 3/41160 580.0 4.070 4.070 4.070 0.000 0.000 0.000 3/41160 590.0 3.998 3.998 3.998 0.000 0.000 0.000 3/41160 600.0 3.928 3.928 3.928 0.000 0.000 0.000 3/41160 610.0 3.861 3.861 3.861 0.000 0.000 0.000 3/41160 620.0 3.797 3.797 3.797 0.000 0.000 0.000 3/41160 630.0 3.734 3.734 3.734 0.000 0.000 0.000 3/41160 640.0 3.674 3.674 3.674 0.000 0.000 0.000 3/41160 650.0 3.615 3.615 3.615 0.000 0.000 -0.000 3/41160 660.0 3.559 3.559 3.559 0.000 0.000 -0.000 3/41160 670.0 3.504 3.504 3.504 0.000 0.000 -0.000 3/41160 680.0 3.452 3.452 3.452 0.000 0.000 -0.000 3/41160 690.0 3.400 3.400 3.400 0.000 0.000 -0.000 3/41160 700.0 3.351 3.351 3.351 0.000 0.000 -0.000 3/41160 710.0 3.302 3.302 3.302 0.000 0.000 -0.000 3/41160 720.0 3.256 3.256 3.256 0.000 0.000 -0.000 3/41160 730.0 3.210 3.210 3.210 0.000 0.000 -0.000 3/41160 740.0 3.166 3.166 3.166 0.000 0.000 -0.000 3/41160 750.0 3.123 3.123 3.123 0.000 0.000 -0.000 3/41160 760.0 3.082 3.082 3.082 0.000 0.000 -0.000 3/41160 770.0 3.041 3.041 3.041 0.000 0.000 -0.000 3/41160 780.0 3.002 3.002 3.002 0.000 0.000 -0.000 3/41160 790.0 2.963 2.963 2.963 0.000 0.000 -0.000 3/41160 800.0 2.926 2.926 2.926 0.000 0.000 -0.000 3/41160 810.0 2.890 2.890 2.890 0.000 0.000 -0.000 3/41160 820.0 2.854 2.854 2.854 0.000 0.000 -0.000 3/41160 830.0 2.820 2.820 2.820 0.000 0.000 -0.000 3/41160 840.0 2.786 2.786 2.786 0.000 0.000 -0.000 3/41160 850.0 2.753 2.753 2.753 0.000 0.000 -0.000 3/41160 860.0 2.721 2.721 2.721 0.000 0.000 -0.000 3/41160 870.0 2.690 2.690 2.690 0.000 0.000 -0.000 3/41160 880.0 2.659 2.659 2.659 0.000 0.000 -0.000 3/41160 890.0 2.629 2.629 2.629 0.000 0.000 -0.000 3/41160 900.0 2.600 2.600 2.600 0.000 0.000 -0.000 3/41160 910.0 2.571 2.571 2.571 0.000 0.000 -0.000 3/41160 920.0 2.544 2.544 2.544 0.000 0.000 -0.000 3/41160 930.0 2.516 2.516 2.516 0.000 0.000 -0.000 3/41160 940.0 2.490 2.490 2.490 0.000 0.000 -0.000 3/41160 950.0 2.464 2.464 2.464 0.000 0.000 -0.000 3/41160 960.0 2.438 2.438 2.438 0.000 0.000 -0.000 3/41160 970.0 2.413 2.413 2.413 0.000 0.000 -0.000 3/41160 980.0 2.389 2.389 2.389 0.000 0.000 -0.000 3/41160 990.0 2.365 2.365 2.365 0.000 0.000 -0.000 3/41160 1000.0 2.341 2.341 2.341 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 19:20:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|