----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:18:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I2_13 (199) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.002367449999999 5.002367449999999 5.002367449999999 b 5.002367449999999 -5.002367449999999 5.002367449999999 c 5.002367449999999 5.002367449999999 -5.002367449999999 Atomic positions (fractional): *1 Cs 0.88946161575177 0.88946161575177 0.88946161575177 132.905 2 Cs 0.50000000000000 0.00000000000000 0.61053838424823 132.905 3 Cs 0.61053838424823 0.50000000000000 0.00000000000000 132.905 4 Cs 0.00000000000000 0.61053838424823 0.50000000000000 132.905 *5 Sr 0.40691658752320 0.40691658752320 0.40691658752320 87.620 6 Sr 0.50000000000000 0.00000000000000 0.09308341247680 87.620 7 Sr 0.09308341247680 0.50000000000000 0.00000000000000 87.620 8 Sr 0.00000000000000 0.09308341247680 0.50000000000000 87.620 *9 C 0.59544649074806 0.75000000000000 0.34544649074806 12.011 10 C 0.90455350925194 0.25000000000000 0.15455350925194 12.011 11 C 0.34544649074806 0.59544649074806 0.75000000000000 12.011 12 C 0.75000000000000 0.34544649074806 0.59544649074806 12.011 13 C 0.25000000000000 0.15455350925194 0.90455350925194 12.011 14 C 0.15455350925194 0.90455350925194 0.25000000000000 12.011 *15 O 0.41915365432637 0.63517570131247 0.27946465607205 15.999 16 O 0.85571104524042 0.13968899825432 0.22053534392795 15.999 17 O 0.08084634567363 0.36031100174568 0.21602204698610 15.999 18 O 0.64428895475958 0.86482429868753 0.28397795301390 15.999 19 O 0.27946465607205 0.41915365432637 0.63517570131247 15.999 20 O 0.63517570131247 0.27946465607205 0.41915365432637 15.999 21 O 0.28397795301390 0.64428895475958 0.86482429868753 15.999 22 O 0.13968899825432 0.22053534392795 0.85571104524042 15.999 23 O 0.22053534392795 0.85571104524042 0.13968899825432 15.999 24 O 0.36031100174568 0.21602204698610 0.08084634567363 15.999 25 O 0.21602204698610 0.08084634567363 0.36031100174568 15.999 26 O 0.86482429868753 0.28397795301390 0.64428895475958 15.999 *27 O 0.72548335026165 0.75000000000000 0.47548335026165 15.999 28 O 0.77451664973835 0.25000000000000 0.02451664973835 15.999 29 O 0.47548335026165 0.72548335026165 0.75000000000000 15.999 30 O 0.75000000000000 0.47548335026165 0.72548335026165 15.999 31 O 0.25000000000000 0.02451664973835 0.77451664973835 15.999 32 O 0.02451664973835 0.77451664973835 0.25000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.004734899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.004734899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.004734899999999 Atomic positions (fractional): *1 Cs 0.44473080787588 0.44473080787588 0.44473080787588 132.905 > 1 2 Cs 0.05526919212411 0.55526919212411 0.94473080787589 132.905 > 2 3 Cs 0.94473080787589 0.05526919212411 0.55526919212411 132.905 > 3 4 Cs 0.05526919212411 0.44473080787588 0.55526919212411 132.905 > 4 5 Cs 0.94473080787589 0.94473080787589 0.94473080787589 132.905 > 1 6 Cs 0.55526919212411 0.05526919212411 0.44473080787588 132.905 > 2 7 Cs 0.44473080787588 0.55526919212411 0.05526919212411 132.905 > 3 8 Cs 0.55526919212411 0.94473080787589 0.05526919212411 132.905 > 4 *9 Sr 0.20345829376160 0.20345829376160 0.20345829376160 87.620 > 5 10 Sr 0.29654170623840 0.79654170623840 0.70345829376160 87.620 > 6 11 Sr 0.20345829376160 0.79654170623840 0.29654170623840 87.620 > 7 12 Sr 0.29654170623840 0.20345829376160 0.79654170623840 87.620 > 8 13 Sr 0.70345829376160 0.70345829376160 0.70345829376160 87.620 > 5 14 Sr 0.79654170623840 0.29654170623840 0.20345829376160 87.620 > 6 15 Sr 0.70345829376160 0.29654170623840 0.79654170623840 87.620 > 7 16 Sr 0.79654170623840 0.70345829376160 0.29654170623840 87.620 > 8 *17 C 0.25000000000000 0.09544649074806 0.50000000000000 12.011 > 9 18 C 0.75000000000000 0.40455350925194 0.50000000000000 12.011 > 10 19 C 0.50000000000000 0.25000000000000 0.09544649074806 12.011 > 11 20 C 0.59544649074806 0.00000000000000 0.75000000000000 12.011 > 12 21 C 0.40455350925194 0.50000000000000 0.75000000000000 12.011 > 13 22 C 0.00000000000000 0.25000000000000 0.90455350925194 12.011 > 14 23 C 0.75000000000000 0.59544649074806 0.00000000000000 12.011 > 9 24 C 0.25000000000000 0.90455350925194 0.00000000000000 12.011 > 10 25 C 0.00000000000000 0.75000000000000 0.59544649074806 12.011 > 11 26 C 0.09544649074806 0.50000000000000 0.25000000000000 12.011 > 12 27 C 0.90455350925194 0.00000000000000 0.25000000000000 12.011 > 13 28 C 0.50000000000000 0.75000000000000 0.40455350925194 12.011 > 14 *29 O 0.24774335152908 0.03172130454297 0.38743234978340 15.999 > 15 30 O 0.25225664847092 0.96827869545703 0.88743234978340 15.999 > 16 31 O 0.74774335152908 0.46827869545703 0.61256765021660 15.999 > 17 32 O 0.25225664847092 0.03172130454297 0.61256765021660 15.999 > 18 33 O 0.38743234978340 0.24774335152908 0.03172130454297 15.999 > 19 34 O 0.53172130454297 0.88743234978340 0.74774335152908 15.999 > 20 35 O 0.61256765021660 0.25225664847092 0.03172130454297 15.999 > 21 36 O 0.46827869545703 0.38743234978340 0.75225664847092 15.999 > 22 37 O 0.38743234978340 0.75225664847092 0.46827869545703 15.999 > 23 38 O 0.96827869545703 0.11256765021660 0.24774335152908 15.999 > 24 39 O 0.11256765021660 0.24774335152908 0.96827869545703 15.999 > 25 40 O 0.53172130454297 0.11256765021660 0.75225664847092 15.999 > 26 *41 O 0.25000000000000 0.22548335026165 0.50000000000000 15.999 > 27 42 O 0.75000000000000 0.27451664973835 0.50000000000000 15.999 > 28 43 O 0.50000000000000 0.25000000000000 0.22548335026165 15.999 > 29 44 O 0.72548335026165 0.00000000000000 0.75000000000000 15.999 > 30 45 O 0.27451664973835 0.50000000000000 0.75000000000000 15.999 > 31 46 O 0.00000000000000 0.25000000000000 0.77451664973835 15.999 > 32 47 O 0.74774335152908 0.53172130454297 0.88743234978340 15.999 > 15 48 O 0.75225664847092 0.46827869545703 0.38743234978340 15.999 > 16 49 O 0.24774335152908 0.96827869545703 0.11256765021660 15.999 > 17 50 O 0.75225664847092 0.53172130454297 0.11256765021660 15.999 > 18 51 O 0.88743234978340 0.74774335152908 0.53172130454297 15.999 > 19 52 O 0.03172130454297 0.38743234978340 0.24774335152908 15.999 > 20 53 O 0.11256765021660 0.75225664847092 0.53172130454297 15.999 > 21 54 O 0.96827869545703 0.88743234978340 0.25225664847092 15.999 > 22 55 O 0.88743234978340 0.25225664847092 0.96827869545703 15.999 > 23 56 O 0.46827869545703 0.61256765021660 0.74774335152908 15.999 > 24 57 O 0.61256765021660 0.74774335152908 0.46827869545703 15.999 > 25 58 O 0.03172130454297 0.61256765021660 0.25225664847092 15.999 > 26 59 O 0.75000000000000 0.72548335026165 0.00000000000000 15.999 > 27 60 O 0.25000000000000 0.77451664973835 0.00000000000000 15.999 > 28 61 O 0.00000000000000 0.75000000000000 0.72548335026165 15.999 > 29 62 O 0.22548335026165 0.50000000000000 0.25000000000000 15.999 > 30 63 O 0.77451664973835 0.00000000000000 0.25000000000000 15.999 > 31 64 O 0.50000000000000 0.75000000000000 0.27451664973835 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.004734899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.004734899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.004734899999999 Atomic positions (fractional): *1 Cs 0.44473080787588 0.44473080787588 0.44473080787588 132.905 > 1 2 Cs 0.05526919212411 0.55526919212411 0.94473080787589 132.905 > 2 3 Cs 0.94473080787589 0.05526919212411 0.55526919212411 132.905 > 3 4 Cs 0.05526919212411 0.44473080787588 0.55526919212411 132.905 > 4 5 Cs 0.94473080787589 0.94473080787589 0.94473080787589 132.905 > 1 6 Cs 0.55526919212411 0.05526919212411 0.44473080787588 132.905 > 2 7 Cs 0.44473080787588 0.55526919212411 0.05526919212411 132.905 > 3 8 Cs 0.55526919212411 0.94473080787589 0.05526919212411 132.905 > 4 *9 Sr 0.20345829376160 0.20345829376160 0.20345829376160 87.620 > 5 10 Sr 0.29654170623840 0.79654170623840 0.70345829376160 87.620 > 6 11 Sr 0.20345829376160 0.79654170623840 0.29654170623840 87.620 > 7 12 Sr 0.29654170623840 0.20345829376160 0.79654170623840 87.620 > 8 13 Sr 0.70345829376160 0.70345829376160 0.70345829376160 87.620 > 5 14 Sr 0.79654170623840 0.29654170623840 0.20345829376160 87.620 > 6 15 Sr 0.70345829376160 0.29654170623840 0.79654170623840 87.620 > 7 16 Sr 0.79654170623840 0.70345829376160 0.29654170623840 87.620 > 8 *17 C 0.25000000000000 0.09544649074806 0.50000000000000 12.011 > 9 18 C 0.75000000000000 0.40455350925194 0.50000000000000 12.011 > 10 19 C 0.50000000000000 0.25000000000000 0.09544649074806 12.011 > 11 20 C 0.59544649074806 0.00000000000000 0.75000000000000 12.011 > 12 21 C 0.40455350925194 0.50000000000000 0.75000000000000 12.011 > 13 22 C 0.00000000000000 0.25000000000000 0.90455350925194 12.011 > 14 23 C 0.75000000000000 0.59544649074806 0.00000000000000 12.011 > 9 24 C 0.25000000000000 0.90455350925194 0.00000000000000 12.011 > 10 25 C 0.00000000000000 0.75000000000000 0.59544649074806 12.011 > 11 26 C 0.09544649074806 0.50000000000000 0.25000000000000 12.011 > 12 27 C 0.90455350925194 0.00000000000000 0.25000000000000 12.011 > 13 28 C 0.50000000000000 0.75000000000000 0.40455350925194 12.011 > 14 *29 O 0.24774335152908 0.03172130454297 0.38743234978340 15.999 > 15 30 O 0.25225664847092 0.96827869545703 0.88743234978340 15.999 > 16 31 O 0.74774335152908 0.46827869545703 0.61256765021660 15.999 > 17 32 O 0.25225664847092 0.03172130454297 0.61256765021660 15.999 > 18 33 O 0.38743234978340 0.24774335152908 0.03172130454297 15.999 > 19 34 O 0.53172130454297 0.88743234978340 0.74774335152908 15.999 > 20 35 O 0.61256765021660 0.25225664847092 0.03172130454297 15.999 > 21 36 O 0.46827869545703 0.38743234978340 0.75225664847092 15.999 > 22 37 O 0.38743234978340 0.75225664847092 0.46827869545703 15.999 > 23 38 O 0.96827869545703 0.11256765021660 0.24774335152908 15.999 > 24 39 O 0.11256765021660 0.24774335152908 0.96827869545703 15.999 > 25 40 O 0.53172130454297 0.11256765021660 0.75225664847092 15.999 > 26 *41 O 0.25000000000000 0.22548335026165 0.50000000000000 15.999 > 27 42 O 0.75000000000000 0.27451664973835 0.50000000000000 15.999 > 28 43 O 0.50000000000000 0.25000000000000 0.22548335026165 15.999 > 29 44 O 0.72548335026165 0.00000000000000 0.75000000000000 15.999 > 30 45 O 0.27451664973835 0.50000000000000 0.75000000000000 15.999 > 31 46 O 0.00000000000000 0.25000000000000 0.77451664973835 15.999 > 32 47 O 0.74774335152908 0.53172130454297 0.88743234978340 15.999 > 15 48 O 0.75225664847092 0.46827869545703 0.38743234978340 15.999 > 16 49 O 0.24774335152908 0.96827869545703 0.11256765021660 15.999 > 17 50 O 0.75225664847092 0.53172130454297 0.11256765021660 15.999 > 18 51 O 0.88743234978340 0.74774335152908 0.53172130454297 15.999 > 19 52 O 0.03172130454297 0.38743234978340 0.24774335152908 15.999 > 20 53 O 0.11256765021660 0.75225664847092 0.53172130454297 15.999 > 21 54 O 0.96827869545703 0.88743234978340 0.25225664847092 15.999 > 22 55 O 0.88743234978340 0.25225664847092 0.96827869545703 15.999 > 23 56 O 0.46827869545703 0.61256765021660 0.74774335152908 15.999 > 24 57 O 0.61256765021660 0.74774335152908 0.46827869545703 15.999 > 25 58 O 0.03172130454297 0.61256765021660 0.25225664847092 15.999 > 26 59 O 0.75000000000000 0.72548335026165 0.00000000000000 15.999 > 27 60 O 0.25000000000000 0.77451664973835 0.00000000000000 15.999 > 28 61 O 0.00000000000000 0.75000000000000 0.72548335026165 15.999 > 29 62 O 0.22548335026165 0.50000000000000 0.25000000000000 15.999 > 30 63 O 0.77451664973835 0.00000000000000 0.25000000000000 15.999 > 31 64 O 0.50000000000000 0.75000000000000 0.27451664973835 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8157167 0.0000000 0.0000000 0.0000000 2.8157167 0.0000000 0.0000000 0.0000000 2.8157167 -------------------------- Born effective charges -------------------------- 1 Cs 1.4032420 0.0614439 0.0948949 0.0948949 1.4032420 0.0614439 0.0614439 0.0948949 1.4032420 2 Cs 1.4032420 0.0614439 -0.0948949 0.0948949 1.4032420 -0.0614439 -0.0614439 -0.0948949 1.4032420 3 Cs 1.4032420 -0.0614439 -0.0948949 -0.0948949 1.4032420 0.0614439 -0.0614439 0.0948949 1.4032420 4 Cs 1.4032420 -0.0614439 0.0948949 -0.0948949 1.4032420 -0.0614439 0.0614439 -0.0948949 1.4032420 5 Sr 2.5646119 -0.0670582 -0.0276767 -0.0276767 2.5646119 -0.0670582 -0.0670582 -0.0276767 2.5646119 6 Sr 2.5646119 -0.0670582 0.0276767 -0.0276767 2.5646119 0.0670582 0.0670582 0.0276767 2.5646119 7 Sr 2.5646119 0.0670582 0.0276767 0.0276767 2.5646119 -0.0670582 0.0670582 -0.0276767 2.5646119 8 Sr 2.5646119 0.0670582 -0.0276767 0.0276767 2.5646119 0.0670582 -0.0670582 0.0276767 2.5646119 9 C 0.2224588 0.0000000 0.0895092 0.0000000 2.8574536 0.0000000 0.0431763 0.0000000 3.0056847 10 C 0.2224588 0.0000000 -0.0895092 0.0000000 2.8574536 0.0000000 -0.0431763 0.0000000 3.0056847 11 C 3.0056847 0.0431763 0.0000000 0.0895092 0.2224588 0.0000000 -0.0000000 0.0000000 2.8574536 12 C 2.8574536 0.0000000 0.0000000 0.0000000 3.0056847 0.0431763 -0.0000000 0.0895092 0.2224588 13 C 2.8574536 0.0000000 0.0000000 0.0000000 3.0056847 -0.0431763 -0.0000000 -0.0895092 0.2224588 14 C 3.0056847 -0.0431763 0.0000000 -0.0895092 0.2224588 0.0000000 -0.0000000 0.0000000 2.8574536 15 O -0.8984831 -0.0268542 -0.1246028 -0.0424570 -1.5952265 -0.6077351 -0.0663704 -0.5410632 -2.1974060 16 O -0.8984831 -0.0268542 0.1246028 -0.0424570 -1.5952265 0.6077351 0.0663704 0.5410632 -2.1974060 17 O -0.8984831 0.0268542 0.1246028 0.0424570 -1.5952265 -0.6077351 0.0663704 -0.5410632 -2.1974060 18 O -0.8984831 0.0268542 -0.1246028 0.0424570 -1.5952265 0.6077351 -0.0663704 0.5410632 -2.1974060 19 O -2.1974060 -0.0663704 -0.5410632 -0.1246028 -0.8984831 -0.0268542 -0.6077351 -0.0424570 -1.5952265 20 O -1.5952265 -0.6077351 -0.0424570 -0.5410632 -2.1974060 -0.0663704 -0.0268542 -0.1246028 -0.8984831 21 O -2.1974060 -0.0663704 0.5410632 -0.1246028 -0.8984831 0.0268542 0.6077351 0.0424570 -1.5952265 22 O -1.5952265 0.6077351 -0.0424570 0.5410632 -2.1974060 0.0663704 -0.0268542 0.1246028 -0.8984831 23 O -2.1974060 0.0663704 0.5410632 0.1246028 -0.8984831 -0.0268542 0.6077351 -0.0424570 -1.5952265 24 O -1.5952265 -0.6077351 0.0424570 -0.5410632 -2.1974060 0.0663704 0.0268542 0.1246028 -0.8984831 25 O -2.1974060 0.0663704 -0.5410632 0.1246028 -0.8984831 0.0268542 -0.6077351 0.0424570 -1.5952265 26 O -1.5952265 0.6077351 0.0424570 0.5410632 -2.1974060 -0.0663704 0.0268542 -0.1246028 -0.8984831 27 O -0.9086030 0.0000000 -0.0202175 0.0000000 -2.4741996 0.0000000 0.0302992 0.0000000 -1.2562709 28 O -0.9086030 0.0000000 0.0202175 0.0000000 -2.4741996 0.0000000 -0.0302992 0.0000000 -1.2562709 29 O -1.2562709 0.0302992 0.0000000 -0.0202175 -0.9086030 0.0000000 -0.0000000 0.0000000 -2.4741996 30 O -2.4741996 0.0000000 0.0000000 0.0000000 -1.2562709 0.0302992 -0.0000000 -0.0202175 -0.9086030 31 O -2.4741996 0.0000000 0.0000000 0.0000000 -1.2562709 -0.0302992 -0.0000000 0.0202175 -0.9086030 32 O -1.2562709 -0.0302992 0.0000000 0.0202175 -0.9086030 0.0000000 -0.0000000 0.0000000 -2.4741996 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 10932/10932 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 804 Number of blocks in projector: 804 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: 504 Use submatrix version of eigh solver. (1) Block: 504 / 504 (2) Block: 250 / 504 (2) 236 eigenvectors found. (2) Block: 504 / 504 (2) 242 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 490 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 300 Use standard eigh solver. Tree of FC basis block matrices: - (804, 779), data: False |-- (300, 289), data: True |-- (504, 490), data: False |-- (504, 490), data: False |-- (504, 12), data: (504, 26) @ (26, 12) |-- (254, 242), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.455 Solver_block: 200 / 320 - Time: 0.464 Solver_block: 300 / 320 - Time: 0.464 Solver_block: 320 / 320 - Time: 0.122 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.520 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 10932/10932 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 804 Number of blocks in projector: 804 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: 504 Use submatrix version of eigh solver. (1) Block: 504 / 504 (2) Block: 250 / 504 (2) 236 eigenvectors found. (2) Block: 504 / 504 (2) 242 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 490 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 300 Use standard eigh solver. Tree of FC basis block matrices: - (804, 779), data: False |-- (300, 289), data: True |-- (504, 490), data: False |-- (504, 490), data: False |-- (504, 12), data: (504, 26) @ (26, 12) |-- (254, 242), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 2026-01-09 04:18:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:18:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I2_13 (199) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.002367449999999 5.002367449999999 5.002367449999999 b 5.002367449999999 -5.002367449999999 5.002367449999999 c 5.002367449999999 5.002367449999999 -5.002367449999999 Atomic positions (fractional): 1 Cs 0.88946161575177 0.88946161575177 0.88946161575177 132.905 2 Cs 0.50000000000000 0.00000000000000 0.61053838424823 132.905 3 Cs 0.61053838424823 0.50000000000000 0.00000000000000 132.905 4 Cs 0.00000000000000 0.61053838424823 0.50000000000000 132.905 5 Sr 0.40691658752320 0.40691658752320 0.40691658752320 87.620 6 Sr 0.50000000000000 0.00000000000000 0.09308341247680 87.620 7 Sr 0.09308341247680 0.50000000000000 0.00000000000000 87.620 8 Sr 0.00000000000000 0.09308341247680 0.50000000000000 87.620 9 C 0.59544649074806 0.75000000000000 0.34544649074806 12.011 10 C 0.90455350925194 0.25000000000000 0.15455350925194 12.011 11 C 0.34544649074806 0.59544649074806 0.75000000000000 12.011 12 C 0.75000000000000 0.34544649074806 0.59544649074806 12.011 13 C 0.25000000000000 0.15455350925194 0.90455350925194 12.011 14 C 0.15455350925194 0.90455350925194 0.25000000000000 12.011 15 O 0.41915365432637 0.63517570131247 0.27946465607205 15.999 16 O 0.85571104524042 0.13968899825432 0.22053534392795 15.999 17 O 0.08084634567363 0.36031100174568 0.21602204698610 15.999 18 O 0.64428895475958 0.86482429868753 0.28397795301390 15.999 19 O 0.27946465607205 0.41915365432637 0.63517570131247 15.999 20 O 0.63517570131247 0.27946465607205 0.41915365432637 15.999 21 O 0.28397795301390 0.64428895475958 0.86482429868753 15.999 22 O 0.13968899825432 0.22053534392795 0.85571104524042 15.999 23 O 0.22053534392795 0.85571104524042 0.13968899825432 15.999 24 O 0.36031100174568 0.21602204698610 0.08084634567363 15.999 25 O 0.21602204698610 0.08084634567363 0.36031100174568 15.999 26 O 0.86482429868753 0.28397795301390 0.64428895475958 15.999 27 O 0.72548335026165 0.75000000000000 0.47548335026165 15.999 28 O 0.77451664973835 0.25000000000000 0.02451664973835 15.999 29 O 0.47548335026165 0.72548335026165 0.75000000000000 15.999 30 O 0.75000000000000 0.47548335026165 0.72548335026165 15.999 31 O 0.25000000000000 0.02451664973835 0.77451664973835 15.999 32 O 0.02451664973835 0.77451664973835 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.004734899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.004734899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.004734899999999 Atomic positions (fractional): 1 Cs 0.44473080787588 0.44473080787588 0.44473080787588 132.905 > 1 2 Cs 0.05526919212411 0.55526919212411 0.94473080787589 132.905 > 2 3 Cs 0.94473080787589 0.05526919212411 0.55526919212411 132.905 > 3 4 Cs 0.05526919212411 0.44473080787588 0.55526919212411 132.905 > 4 5 Cs 0.94473080787589 0.94473080787589 0.94473080787589 132.905 > 1 6 Cs 0.55526919212411 0.05526919212411 0.44473080787588 132.905 > 2 7 Cs 0.44473080787588 0.55526919212411 0.05526919212411 132.905 > 3 8 Cs 0.55526919212411 0.94473080787589 0.05526919212411 132.905 > 4 9 Sr 0.20345829376160 0.20345829376160 0.20345829376160 87.620 > 9 10 Sr 0.29654170623840 0.79654170623840 0.70345829376160 87.620 > 10 11 Sr 0.20345829376160 0.79654170623840 0.29654170623840 87.620 > 11 12 Sr 0.29654170623840 0.20345829376160 0.79654170623840 87.620 > 12 13 Sr 0.70345829376160 0.70345829376160 0.70345829376160 87.620 > 9 14 Sr 0.79654170623840 0.29654170623840 0.20345829376160 87.620 > 10 15 Sr 0.70345829376160 0.29654170623840 0.79654170623840 87.620 > 11 16 Sr 0.79654170623840 0.70345829376160 0.29654170623840 87.620 > 12 17 C 0.25000000000000 0.09544649074806 0.50000000000000 12.011 > 17 18 C 0.75000000000000 0.40455350925194 0.50000000000000 12.011 > 18 19 C 0.50000000000000 0.25000000000000 0.09544649074806 12.011 > 19 20 C 0.59544649074806 0.00000000000000 0.75000000000000 12.011 > 20 21 C 0.40455350925194 0.50000000000000 0.75000000000000 12.011 > 21 22 C 0.00000000000000 0.25000000000000 0.90455350925194 12.011 > 22 23 C 0.75000000000000 0.59544649074806 0.00000000000000 12.011 > 17 24 C 0.25000000000000 0.90455350925194 0.00000000000000 12.011 > 18 25 C 0.00000000000000 0.75000000000000 0.59544649074806 12.011 > 19 26 C 0.09544649074806 0.50000000000000 0.25000000000000 12.011 > 20 27 C 0.90455350925194 0.00000000000000 0.25000000000000 12.011 > 21 28 C 0.50000000000000 0.75000000000000 0.40455350925194 12.011 > 22 29 O 0.24774335152908 0.03172130454297 0.38743234978340 15.999 > 29 30 O 0.25225664847092 0.96827869545703 0.88743234978340 15.999 > 30 31 O 0.74774335152908 0.46827869545703 0.61256765021660 15.999 > 31 32 O 0.25225664847092 0.03172130454297 0.61256765021660 15.999 > 32 33 O 0.38743234978340 0.24774335152908 0.03172130454297 15.999 > 33 34 O 0.53172130454297 0.88743234978340 0.74774335152908 15.999 > 34 35 O 0.61256765021660 0.25225664847092 0.03172130454297 15.999 > 35 36 O 0.46827869545703 0.38743234978340 0.75225664847092 15.999 > 36 37 O 0.38743234978340 0.75225664847092 0.46827869545703 15.999 > 37 38 O 0.96827869545703 0.11256765021660 0.24774335152908 15.999 > 38 39 O 0.11256765021660 0.24774335152908 0.96827869545703 15.999 > 39 40 O 0.53172130454297 0.11256765021660 0.75225664847092 15.999 > 40 41 O 0.25000000000000 0.22548335026165 0.50000000000000 15.999 > 41 42 O 0.75000000000000 0.27451664973835 0.50000000000000 15.999 > 42 43 O 0.50000000000000 0.25000000000000 0.22548335026165 15.999 > 43 44 O 0.72548335026165 0.00000000000000 0.75000000000000 15.999 > 44 45 O 0.27451664973835 0.50000000000000 0.75000000000000 15.999 > 45 46 O 0.00000000000000 0.25000000000000 0.77451664973835 15.999 > 46 47 O 0.74774335152908 0.53172130454297 0.88743234978340 15.999 > 29 48 O 0.75225664847092 0.46827869545703 0.38743234978340 15.999 > 30 49 O 0.24774335152908 0.96827869545703 0.11256765021660 15.999 > 31 50 O 0.75225664847092 0.53172130454297 0.11256765021660 15.999 > 32 51 O 0.88743234978340 0.74774335152908 0.53172130454297 15.999 > 33 52 O 0.03172130454297 0.38743234978340 0.24774335152908 15.999 > 34 53 O 0.11256765021660 0.75225664847092 0.53172130454297 15.999 > 35 54 O 0.96827869545703 0.88743234978340 0.25225664847092 15.999 > 36 55 O 0.88743234978340 0.25225664847092 0.96827869545703 15.999 > 37 56 O 0.46827869545703 0.61256765021660 0.74774335152908 15.999 > 38 57 O 0.61256765021660 0.74774335152908 0.46827869545703 15.999 > 39 58 O 0.03172130454297 0.61256765021660 0.25225664847092 15.999 > 40 59 O 0.75000000000000 0.72548335026165 0.00000000000000 15.999 > 41 60 O 0.25000000000000 0.77451664973835 0.00000000000000 15.999 > 42 61 O 0.00000000000000 0.75000000000000 0.72548335026165 15.999 > 43 62 O 0.22548335026165 0.50000000000000 0.25000000000000 15.999 > 44 63 O 0.77451664973835 0.00000000000000 0.25000000000000 15.999 > 45 64 O 0.50000000000000 0.75000000000000 0.27451664973835 15.999 > 46 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8157167 0.0000000 0.0000000 0.0000000 2.8157167 0.0000000 0.0000000 0.0000000 2.8157167 -------------------------- Born effective charges -------------------------- 1 Cs 1.4032420 0.0614439 0.0948949 0.0948949 1.4032420 0.0614439 0.0614439 0.0948949 1.4032420 2 Cs 1.4032420 0.0614439 -0.0948949 0.0948949 1.4032420 -0.0614439 -0.0614439 -0.0948949 1.4032420 3 Cs 1.4032420 -0.0614439 -0.0948949 -0.0948949 1.4032420 0.0614439 -0.0614439 0.0948949 1.4032420 4 Cs 1.4032420 -0.0614439 0.0948949 -0.0948949 1.4032420 -0.0614439 0.0614439 -0.0948949 1.4032420 5 Sr 2.5646119 -0.0670582 -0.0276767 -0.0276767 2.5646119 -0.0670582 -0.0670582 -0.0276767 2.5646119 6 Sr 2.5646119 -0.0670582 0.0276767 -0.0276767 2.5646119 0.0670582 0.0670582 0.0276767 2.5646119 7 Sr 2.5646119 0.0670582 0.0276767 0.0276767 2.5646119 -0.0670582 0.0670582 -0.0276767 2.5646119 8 Sr 2.5646119 0.0670582 -0.0276767 0.0276767 2.5646119 0.0670582 -0.0670582 0.0276767 2.5646119 9 C 0.2224588 0.0000000 0.0895092 0.0000000 2.8574536 0.0000000 0.0431763 0.0000000 3.0056847 10 C 0.2224588 0.0000000 -0.0895092 0.0000000 2.8574536 0.0000000 -0.0431763 0.0000000 3.0056847 11 C 3.0056847 0.0431763 0.0000000 0.0895092 0.2224588 0.0000000 -0.0000000 0.0000000 2.8574536 12 C 2.8574536 0.0000000 0.0000000 0.0000000 3.0056847 0.0431763 -0.0000000 0.0895092 0.2224588 13 C 2.8574536 0.0000000 0.0000000 0.0000000 3.0056847 -0.0431763 -0.0000000 -0.0895092 0.2224588 14 C 3.0056847 -0.0431763 0.0000000 -0.0895092 0.2224588 0.0000000 -0.0000000 0.0000000 2.8574536 15 O -0.8984831 -0.0268542 -0.1246028 -0.0424570 -1.5952265 -0.6077351 -0.0663704 -0.5410632 -2.1974060 16 O -0.8984831 -0.0268542 0.1246028 -0.0424570 -1.5952265 0.6077351 0.0663704 0.5410632 -2.1974060 17 O -0.8984831 0.0268542 0.1246028 0.0424570 -1.5952265 -0.6077351 0.0663704 -0.5410632 -2.1974060 18 O -0.8984831 0.0268542 -0.1246028 0.0424570 -1.5952265 0.6077351 -0.0663704 0.5410632 -2.1974060 19 O -2.1974060 -0.0663704 -0.5410632 -0.1246028 -0.8984831 -0.0268542 -0.6077351 -0.0424570 -1.5952265 20 O -1.5952265 -0.6077351 -0.0424570 -0.5410632 -2.1974060 -0.0663704 -0.0268542 -0.1246028 -0.8984831 21 O -2.1974060 -0.0663704 0.5410632 -0.1246028 -0.8984831 0.0268542 0.6077351 0.0424570 -1.5952265 22 O -1.5952265 0.6077351 -0.0424570 0.5410632 -2.1974060 0.0663704 -0.0268542 0.1246028 -0.8984831 23 O -2.1974060 0.0663704 0.5410632 0.1246028 -0.8984831 -0.0268542 0.6077351 -0.0424570 -1.5952265 24 O -1.5952265 -0.6077351 0.0424570 -0.5410632 -2.1974060 0.0663704 0.0268542 0.1246028 -0.8984831 25 O -2.1974060 0.0663704 -0.5410632 0.1246028 -0.8984831 0.0268542 -0.6077351 0.0424570 -1.5952265 26 O -1.5952265 0.6077351 0.0424570 0.5410632 -2.1974060 -0.0663704 0.0268542 -0.1246028 -0.8984831 27 O -0.9086030 0.0000000 -0.0202175 0.0000000 -2.4741996 0.0000000 0.0302992 0.0000000 -1.2562709 28 O -0.9086030 0.0000000 0.0202175 0.0000000 -2.4741996 0.0000000 -0.0302992 0.0000000 -1.2562709 29 O -1.2562709 0.0302992 0.0000000 -0.0202175 -0.9086030 0.0000000 -0.0000000 0.0000000 -2.4741996 30 O -2.4741996 0.0000000 0.0000000 0.0000000 -1.2562709 0.0302992 -0.0000000 -0.0202175 -0.9086030 31 O -2.4741996 0.0000000 0.0000000 0.0000000 -1.2562709 -0.0302992 -0.0000000 0.0202175 -0.9086030 32 O -1.2562709 -0.0302992 0.0000000 0.0202175 -0.9086030 0.0000000 -0.0000000 0.0000000 -2.4741996 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, 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[ 29, 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[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (zzz) 0.00000003 (zzz) 0.00000003 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 2026-01-09 04:19:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:19:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I2_13 (199) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.002367449999999 5.002367449999999 5.002367449999999 b 5.002367449999999 -5.002367449999999 5.002367449999999 c 5.002367449999999 5.002367449999999 -5.002367449999999 Atomic positions (fractional): 1 Cs 0.88946161575177 0.88946161575177 0.88946161575177 132.905 2 Cs 0.50000000000000 0.00000000000000 0.61053838424823 132.905 3 Cs 0.61053838424823 0.50000000000000 0.00000000000000 132.905 4 Cs 0.00000000000000 0.61053838424823 0.50000000000000 132.905 5 Sr 0.40691658752320 0.40691658752320 0.40691658752320 87.620 6 Sr 0.50000000000000 0.00000000000000 0.09308341247680 87.620 7 Sr 0.09308341247680 0.50000000000000 0.00000000000000 87.620 8 Sr 0.00000000000000 0.09308341247680 0.50000000000000 87.620 9 C 0.59544649074806 0.75000000000000 0.34544649074806 12.011 10 C 0.90455350925194 0.25000000000000 0.15455350925194 12.011 11 C 0.34544649074806 0.59544649074806 0.75000000000000 12.011 12 C 0.75000000000000 0.34544649074806 0.59544649074806 12.011 13 C 0.25000000000000 0.15455350925194 0.90455350925194 12.011 14 C 0.15455350925194 0.90455350925194 0.25000000000000 12.011 15 O 0.41915365432637 0.63517570131247 0.27946465607205 15.999 16 O 0.85571104524042 0.13968899825432 0.22053534392795 15.999 17 O 0.08084634567363 0.36031100174568 0.21602204698610 15.999 18 O 0.64428895475958 0.86482429868753 0.28397795301390 15.999 19 O 0.27946465607205 0.41915365432637 0.63517570131247 15.999 20 O 0.63517570131247 0.27946465607205 0.41915365432637 15.999 21 O 0.28397795301390 0.64428895475958 0.86482429868753 15.999 22 O 0.13968899825432 0.22053534392795 0.85571104524042 15.999 23 O 0.22053534392795 0.85571104524042 0.13968899825432 15.999 24 O 0.36031100174568 0.21602204698610 0.08084634567363 15.999 25 O 0.21602204698610 0.08084634567363 0.36031100174568 15.999 26 O 0.86482429868753 0.28397795301390 0.64428895475958 15.999 27 O 0.72548335026165 0.75000000000000 0.47548335026165 15.999 28 O 0.77451664973835 0.25000000000000 0.02451664973835 15.999 29 O 0.47548335026165 0.72548335026165 0.75000000000000 15.999 30 O 0.75000000000000 0.47548335026165 0.72548335026165 15.999 31 O 0.25000000000000 0.02451664973835 0.77451664973835 15.999 32 O 0.02451664973835 0.77451664973835 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.004734899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.004734899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.004734899999999 Atomic positions (fractional): 1 Cs 0.44473080787588 0.44473080787588 0.44473080787588 132.905 > 1 2 Cs 0.05526919212411 0.55526919212411 0.94473080787589 132.905 > 2 3 Cs 0.94473080787589 0.05526919212411 0.55526919212411 132.905 > 3 4 Cs 0.05526919212411 0.44473080787588 0.55526919212411 132.905 > 4 5 Cs 0.94473080787589 0.94473080787589 0.94473080787589 132.905 > 1 6 Cs 0.55526919212411 0.05526919212411 0.44473080787588 132.905 > 2 7 Cs 0.44473080787588 0.55526919212411 0.05526919212411 132.905 > 3 8 Cs 0.55526919212411 0.94473080787589 0.05526919212411 132.905 > 4 9 Sr 0.20345829376160 0.20345829376160 0.20345829376160 87.620 > 9 10 Sr 0.29654170623840 0.79654170623840 0.70345829376160 87.620 > 10 11 Sr 0.20345829376160 0.79654170623840 0.29654170623840 87.620 > 11 12 Sr 0.29654170623840 0.20345829376160 0.79654170623840 87.620 > 12 13 Sr 0.70345829376160 0.70345829376160 0.70345829376160 87.620 > 9 14 Sr 0.79654170623840 0.29654170623840 0.20345829376160 87.620 > 10 15 Sr 0.70345829376160 0.29654170623840 0.79654170623840 87.620 > 11 16 Sr 0.79654170623840 0.70345829376160 0.29654170623840 87.620 > 12 17 C 0.25000000000000 0.09544649074806 0.50000000000000 12.011 > 17 18 C 0.75000000000000 0.40455350925194 0.50000000000000 12.011 > 18 19 C 0.50000000000000 0.25000000000000 0.09544649074806 12.011 > 19 20 C 0.59544649074806 0.00000000000000 0.75000000000000 12.011 > 20 21 C 0.40455350925194 0.50000000000000 0.75000000000000 12.011 > 21 22 C 0.00000000000000 0.25000000000000 0.90455350925194 12.011 > 22 23 C 0.75000000000000 0.59544649074806 0.00000000000000 12.011 > 17 24 C 0.25000000000000 0.90455350925194 0.00000000000000 12.011 > 18 25 C 0.00000000000000 0.75000000000000 0.59544649074806 12.011 > 19 26 C 0.09544649074806 0.50000000000000 0.25000000000000 12.011 > 20 27 C 0.90455350925194 0.00000000000000 0.25000000000000 12.011 > 21 28 C 0.50000000000000 0.75000000000000 0.40455350925194 12.011 > 22 29 O 0.24774335152908 0.03172130454297 0.38743234978340 15.999 > 29 30 O 0.25225664847092 0.96827869545703 0.88743234978340 15.999 > 30 31 O 0.74774335152908 0.46827869545703 0.61256765021660 15.999 > 31 32 O 0.25225664847092 0.03172130454297 0.61256765021660 15.999 > 32 33 O 0.38743234978340 0.24774335152908 0.03172130454297 15.999 > 33 34 O 0.53172130454297 0.88743234978340 0.74774335152908 15.999 > 34 35 O 0.61256765021660 0.25225664847092 0.03172130454297 15.999 > 35 36 O 0.46827869545703 0.38743234978340 0.75225664847092 15.999 > 36 37 O 0.38743234978340 0.75225664847092 0.46827869545703 15.999 > 37 38 O 0.96827869545703 0.11256765021660 0.24774335152908 15.999 > 38 39 O 0.11256765021660 0.24774335152908 0.96827869545703 15.999 > 39 40 O 0.53172130454297 0.11256765021660 0.75225664847092 15.999 > 40 41 O 0.25000000000000 0.22548335026165 0.50000000000000 15.999 > 41 42 O 0.75000000000000 0.27451664973835 0.50000000000000 15.999 > 42 43 O 0.50000000000000 0.25000000000000 0.22548335026165 15.999 > 43 44 O 0.72548335026165 0.00000000000000 0.75000000000000 15.999 > 44 45 O 0.27451664973835 0.50000000000000 0.75000000000000 15.999 > 45 46 O 0.00000000000000 0.25000000000000 0.77451664973835 15.999 > 46 47 O 0.74774335152908 0.53172130454297 0.88743234978340 15.999 > 29 48 O 0.75225664847092 0.46827869545703 0.38743234978340 15.999 > 30 49 O 0.24774335152908 0.96827869545703 0.11256765021660 15.999 > 31 50 O 0.75225664847092 0.53172130454297 0.11256765021660 15.999 > 32 51 O 0.88743234978340 0.74774335152908 0.53172130454297 15.999 > 33 52 O 0.03172130454297 0.38743234978340 0.24774335152908 15.999 > 34 53 O 0.11256765021660 0.75225664847092 0.53172130454297 15.999 > 35 54 O 0.96827869545703 0.88743234978340 0.25225664847092 15.999 > 36 55 O 0.88743234978340 0.25225664847092 0.96827869545703 15.999 > 37 56 O 0.46827869545703 0.61256765021660 0.74774335152908 15.999 > 38 57 O 0.61256765021660 0.74774335152908 0.46827869545703 15.999 > 39 58 O 0.03172130454297 0.61256765021660 0.25225664847092 15.999 > 40 59 O 0.75000000000000 0.72548335026165 0.00000000000000 15.999 > 41 60 O 0.25000000000000 0.77451664973835 0.00000000000000 15.999 > 42 61 O 0.00000000000000 0.75000000000000 0.72548335026165 15.999 > 43 62 O 0.22548335026165 0.50000000000000 0.25000000000000 15.999 > 44 63 O 0.77451664973835 0.00000000000000 0.25000000000000 15.999 > 45 64 O 0.50000000000000 0.75000000000000 0.27451664973835 15.999 > 46 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8157167 0.0000000 0.0000000 0.0000000 2.8157167 0.0000000 0.0000000 0.0000000 2.8157167 -------------------------- Born effective charges -------------------------- 1 Cs 1.4032420 0.0614439 0.0948949 0.0948949 1.4032420 0.0614439 0.0614439 0.0948949 1.4032420 2 Cs 1.4032420 0.0614439 -0.0948949 0.0948949 1.4032420 -0.0614439 -0.0614439 -0.0948949 1.4032420 3 Cs 1.4032420 -0.0614439 -0.0948949 -0.0948949 1.4032420 0.0614439 -0.0614439 0.0948949 1.4032420 4 Cs 1.4032420 -0.0614439 0.0948949 -0.0948949 1.4032420 -0.0614439 0.0614439 -0.0948949 1.4032420 5 Sr 2.5646119 -0.0670582 -0.0276767 -0.0276767 2.5646119 -0.0670582 -0.0670582 -0.0276767 2.5646119 6 Sr 2.5646119 -0.0670582 0.0276767 -0.0276767 2.5646119 0.0670582 0.0670582 0.0276767 2.5646119 7 Sr 2.5646119 0.0670582 0.0276767 0.0276767 2.5646119 -0.0670582 0.0670582 -0.0276767 2.5646119 8 Sr 2.5646119 0.0670582 -0.0276767 0.0276767 2.5646119 0.0670582 -0.0670582 0.0276767 2.5646119 9 C 0.2224588 0.0000000 0.0895092 0.0000000 2.8574536 0.0000000 0.0431763 0.0000000 3.0056847 10 C 0.2224588 0.0000000 -0.0895092 0.0000000 2.8574536 0.0000000 -0.0431763 0.0000000 3.0056847 11 C 3.0056847 0.0431763 0.0000000 0.0895092 0.2224588 0.0000000 -0.0000000 0.0000000 2.8574536 12 C 2.8574536 0.0000000 0.0000000 0.0000000 3.0056847 0.0431763 -0.0000000 0.0895092 0.2224588 13 C 2.8574536 0.0000000 0.0000000 0.0000000 3.0056847 -0.0431763 -0.0000000 -0.0895092 0.2224588 14 C 3.0056847 -0.0431763 0.0000000 -0.0895092 0.2224588 0.0000000 -0.0000000 0.0000000 2.8574536 15 O -0.8984831 -0.0268542 -0.1246028 -0.0424570 -1.5952265 -0.6077351 -0.0663704 -0.5410632 -2.1974060 16 O -0.8984831 -0.0268542 0.1246028 -0.0424570 -1.5952265 0.6077351 0.0663704 0.5410632 -2.1974060 17 O -0.8984831 0.0268542 0.1246028 0.0424570 -1.5952265 -0.6077351 0.0663704 -0.5410632 -2.1974060 18 O -0.8984831 0.0268542 -0.1246028 0.0424570 -1.5952265 0.6077351 -0.0663704 0.5410632 -2.1974060 19 O -2.1974060 -0.0663704 -0.5410632 -0.1246028 -0.8984831 -0.0268542 -0.6077351 -0.0424570 -1.5952265 20 O -1.5952265 -0.6077351 -0.0424570 -0.5410632 -2.1974060 -0.0663704 -0.0268542 -0.1246028 -0.8984831 21 O -2.1974060 -0.0663704 0.5410632 -0.1246028 -0.8984831 0.0268542 0.6077351 0.0424570 -1.5952265 22 O -1.5952265 0.6077351 -0.0424570 0.5410632 -2.1974060 0.0663704 -0.0268542 0.1246028 -0.8984831 23 O -2.1974060 0.0663704 0.5410632 0.1246028 -0.8984831 -0.0268542 0.6077351 -0.0424570 -1.5952265 24 O -1.5952265 -0.6077351 0.0424570 -0.5410632 -2.1974060 0.0663704 0.0268542 0.1246028 -0.8984831 25 O -2.1974060 0.0663704 -0.5410632 0.1246028 -0.8984831 0.0268542 -0.6077351 0.0424570 -1.5952265 26 O -1.5952265 0.6077351 0.0424570 0.5410632 -2.1974060 -0.0663704 0.0268542 -0.1246028 -0.8984831 27 O -0.9086030 0.0000000 -0.0202175 0.0000000 -2.4741996 0.0000000 0.0302992 0.0000000 -1.2562709 28 O -0.9086030 0.0000000 0.0202175 0.0000000 -2.4741996 0.0000000 -0.0302992 0.0000000 -1.2562709 29 O -1.2562709 0.0302992 0.0000000 -0.0202175 -0.9086030 0.0000000 -0.0000000 0.0000000 -2.4741996 30 O -2.4741996 0.0000000 0.0000000 0.0000000 -1.2562709 0.0302992 -0.0000000 -0.0202175 -0.9086030 31 O -2.4741996 0.0000000 0.0000000 0.0000000 -1.2562709 -0.0302992 -0.0000000 0.0202175 -0.9086030 32 O -1.2562709 -0.0302992 0.0000000 0.0202175 -0.9086030 0.0000000 -0.0000000 0.0000000 -2.4741996 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (zzz) 0.00000003 (zzz) 0.00000003 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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: 0.52, Number of G-points: 321, Lambda: 0.09 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 0.801 ( 0.000 0.000 0.000) 0.000 0.801 ( 0.000 0.000 0.000) 0.000 0.801 ( 0.000 0.000 0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.481 ( 0.000 0.000 0.000) 0.000 4.702 ( 0.000 0.000 0.000) 0.000 4.702 ( 0.000 0.000 0.000) 0.000 4.702 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 6.122 ( 0.000 0.000 0.000) 0.000 6.122 ( 0.000 0.000 0.000) 0.000 6.122 ( 0.000 0.000 0.000) 0.000 6.160 ( 0.000 0.000 0.000) 0.000 6.160 ( 0.000 0.000 0.000) 0.000 6.909 ( 0.000 0.000 0.000) 0.000 6.909 ( 0.000 0.000 0.000) 0.000 6.909 ( 0.000 0.000 0.000) 0.000 7.267 ( 0.000 0.000 0.000) 0.000 7.267 ( 0.000 0.000 0.000) 0.000 7.267 ( 0.000 0.000 0.000) 0.000 20.202 ( 0.000 0.000 0.000) 0.000 20.202 ( 0.000 0.000 0.000) 0.000 20.202 ( 0.000 0.000 0.000) 0.000 20.281 ( 0.000 0.000 0.000) 0.000 20.281 ( 0.000 0.000 0.000) 0.000 20.297 ( 0.000 0.000 0.000) 0.000 20.297 ( 0.000 0.000 0.000) 0.000 20.297 ( 0.000 0.000 0.000) 0.000 20.307 ( 0.000 0.000 0.000) 0.000 20.360 ( 0.000 0.000 0.000) 0.000 20.360 ( 0.000 0.000 0.000) 0.000 20.360 ( 0.000 0.000 0.000) 0.000 24.968 ( 0.000 0.000 0.000) 0.000 24.968 ( 0.000 0.000 0.000) 0.000 24.968 ( 0.000 0.000 0.000) 0.000 25.059 ( 0.000 0.000 0.000) 0.000 25.059 ( 0.000 0.000 0.000) 0.000 25.059 ( 0.000 0.000 0.000) 0.000 31.813 ( 0.000 0.000 0.000) 0.000 31.813 ( 0.000 0.000 0.000) 0.000 31.813 ( 0.000 0.000 0.000) 0.000 31.908 ( 0.000 0.000 0.000) 0.000 31.930 ( 0.000 0.000 0.000) 0.000 31.930 ( 0.000 0.000 0.000) 0.000 42.237 ( 0.000 0.000 0.000) 0.000 42.237 ( 0.000 0.000 0.000) 0.000 42.237 ( 0.000 0.000 0.000) 0.000 42.238 ( 0.000 0.000 0.000) 0.000 42.238 ( 0.000 0.000 0.000) 0.000 42.887 ( 0.000 0.000 0.000) 0.000 42.887 ( 0.000 0.000 0.000) 0.000 42.887 ( 0.000 0.000 0.000) 0.000 43.263 ( 0.000 0.000 0.000) 0.000 44.202 ( 0.000 0.000 0.000) 0.000 44.202 ( 0.000 0.000 0.000) 0.000 44.202 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( -0.000 7.309 12.881) 14.810 0.523 ( 0.000 20.387 13.796) 24.617 0.689 ( 0.000 2.076 -0.017) 2.076 0.736 ( -0.000 19.475 24.439) 31.249 1.028 ( 0.000 8.600 8.475) 12.074 1.107 ( 0.000 5.322 5.314) 7.521 1.135 ( 0.000 2.830 1.790) 3.349 1.236 ( -0.000 2.645 3.588) 4.458 1.351 ( 0.000 8.136 7.880) 11.326 1.927 ( -0.000 -4.078 -3.734) 5.529 1.996 ( -0.000 -6.296 -0.326) 6.304 2.007 ( 0.000 2.582 -2.750) 3.772 2.054 ( 0.000 0.234 -1.029) 1.055 2.158 ( 0.000 -4.109 -5.065) 6.522 2.206 ( -0.000 -2.738 -1.747) 3.248 2.245 ( 0.000 -1.097 -2.530) 2.757 2.283 ( -0.000 -2.301 -0.628) 2.386 2.341 ( 0.000 2.219 1.579) 2.724 2.380 ( -0.000 2.495 2.602) 3.605 2.407 ( -0.000 2.414 3.347) 4.127 2.499 ( 0.000 0.591 0.149) 0.610 2.865 ( 0.000 5.573 5.560) 7.872 3.198 ( 0.000 -4.630 -4.731) 6.619 3.375 ( -0.000 -1.377 1.509) 2.043 3.423 ( 0.000 4.112 1.338) 4.325 3.496 ( -0.000 -2.291 -2.113) 3.117 3.631 ( -0.000 1.799 2.037) 2.718 3.719 ( -0.000 -0.402 -0.401) 0.568 3.838 ( 0.000 -1.362 -1.377) 1.936 3.870 ( 0.000 0.564 0.474) 0.737 4.029 ( -0.000 0.645 0.979) 1.173 4.033 ( 0.000 0.759 0.331) 0.828 4.060 ( -0.000 1.721 1.796) 2.487 4.398 ( -0.000 -3.515 -3.176) 4.738 4.410 ( 0.000 -2.728 -3.676) 4.578 4.467 ( 0.000 -0.600 -0.695) 0.918 4.496 ( -0.000 0.282 0.984) 1.023 4.530 ( -0.000 -5.429 -5.062) 7.423 4.581 ( 0.000 -4.494 -4.705) 6.507 4.686 ( 0.000 -1.759 -2.938) 3.425 4.771 ( 0.000 -0.649 -0.887) 1.099 4.848 ( -0.000 -0.862 4.215) 4.302 4.887 ( 0.000 4.564 0.282) 4.573 5.048 ( -0.000 -1.361 -0.132) 1.367 5.100 ( 0.000 2.707 1.859) 3.284 5.270 ( 0.000 -1.243 -1.788) 2.178 5.373 ( -0.000 1.606 1.691) 2.332 5.580 ( -0.000 0.342 1.184) 1.232 5.808 ( 0.000 0.300 0.297) 0.422 6.018 ( 0.000 -1.834 -6.676) 6.923 6.096 ( -0.000 -4.207 0.963) 4.316 6.156 ( -0.000 -2.534 2.378) 3.475 6.236 ( 0.000 5.470 -0.893) 5.542 6.686 ( -0.000 -0.239 -0.159) 0.287 6.917 ( -0.000 0.181 0.756) 0.778 6.974 ( -0.000 3.847 4.082) 5.609 7.189 ( 0.000 -2.049 -2.239) 3.035 7.260 ( -0.000 0.210 0.324) 0.387 7.338 ( -0.000 1.855 1.868) 2.633 8.016 ( 0.000 -4.550 -4.707) 6.546 20.187 ( 0.000 -0.502 -1.535) 1.615 20.194 ( -0.000 -1.155 0.293) 1.191 20.224 ( 0.000 0.072 -0.566) 0.570 20.242 ( -0.000 -1.282 -1.009) 1.632 20.259 ( -0.000 -1.025 -0.477) 1.130 20.285 ( -0.000 -0.985 -0.076) 0.988 20.295 ( 0.000 1.172 -0.775) 1.405 20.316 ( 0.000 -0.024 -0.422) 0.423 20.340 ( 0.000 0.610 0.362) 0.710 20.353 ( -0.000 -0.727 0.413) 0.836 20.380 ( -0.000 1.158 1.330) 1.763 20.402 ( 0.000 2.823 2.597) 3.836 24.965 ( -0.000 -0.151 -0.138) 0.205 24.969 ( 0.000 -0.032 -0.054) 0.063 24.983 ( -0.000 0.017 0.034) 0.037 25.044 ( 0.000 -0.437 -0.477) 0.646 25.074 ( -0.000 0.497 0.553) 0.744 25.105 ( 0.000 -0.022 -0.046) 0.051 31.811 ( -0.000 -0.216 -0.091) 0.235 31.815 ( 0.000 0.295 -0.019) 0.295 31.818 ( -0.000 0.194 0.389) 0.434 31.905 ( -0.000 -0.234 -0.202) 0.309 31.921 ( -0.000 -0.677 -0.498) 0.841 31.926 ( 0.000 -0.170 -0.386) 0.422 42.121 ( -0.000 -4.424 -2.318) 4.994 42.199 ( 0.000 -0.147 -4.414) 4.417 42.227 ( -0.000 -1.020 -0.380) 1.088 42.372 ( -0.000 3.425 5.862) 6.789 42.668 ( 0.000 2.152 0.616) 2.238 42.869 ( 0.000 -0.163 -0.371) 0.405 42.991 ( -0.000 5.369 6.292) 8.271 43.168 ( -0.000 -5.957 -5.926) 8.402 44.024 ( 0.000 -6.355 -6.958) 9.423 44.234 ( 0.000 2.585 2.544) 3.627 44.328 ( -0.000 2.075 3.865) 4.387 44.437 ( 0.000 1.904 0.635) 2.008 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -0.000 8.975 9.995) 13.433 0.760 ( -0.000 4.776 4.952) 6.880 0.981 ( 0.000 17.825 9.557) 20.226 1.167 ( -0.000 2.704 9.974) 10.334 1.228 ( -0.000 3.652 4.891) 6.104 1.273 ( 0.000 9.740 6.708) 11.826 1.300 ( -0.000 5.702 6.293) 8.492 1.471 ( -0.000 12.902 13.521) 18.689 1.554 ( 0.000 6.705 5.633) 8.757 1.781 ( -0.000 -7.496 -2.256) 7.828 1.872 ( 0.000 -3.117 -5.316) 6.162 1.980 ( -0.000 -5.056 -4.301) 6.638 2.012 ( 0.000 -2.921 -5.994) 6.668 2.051 ( 0.000 0.774 -1.342) 1.549 2.106 ( -0.000 -5.256 -3.818) 6.496 2.193 ( 0.000 -0.670 -2.992) 3.066 2.281 ( -0.000 1.184 2.013) 2.336 2.403 ( -0.000 0.640 2.126) 2.220 2.430 ( -0.000 -1.069 3.601) 3.757 2.476 ( 0.000 3.491 1.204) 3.692 2.569 ( 0.000 6.065 3.607) 7.056 3.053 ( 0.000 7.170 5.404) 8.979 3.078 ( -0.000 -3.215 -2.363) 3.990 3.354 ( -0.000 -2.938 0.321) 2.955 3.445 ( -0.000 -1.808 -0.554) 1.891 3.505 ( 0.000 4.165 1.535) 4.439 3.662 ( -0.000 -1.020 1.404) 1.735 3.717 ( 0.000 0.465 -0.099) 0.475 3.794 ( 0.000 -1.297 -1.439) 1.938 3.863 ( -0.000 -1.117 -0.783) 1.364 4.039 ( -0.000 -2.787 -1.123) 3.005 4.057 ( 0.000 2.111 -0.064) 2.112 4.101 ( -0.000 0.475 0.686) 0.834 4.210 ( -0.000 -6.339 -5.576) 8.443 4.277 ( 0.000 -1.858 -6.939) 7.183 4.425 ( -0.000 -2.692 -1.722) 3.196 4.451 ( 0.000 -1.270 -2.257) 2.590 4.496 ( -0.000 -0.861 0.862) 1.219 4.555 ( -0.000 -0.995 0.584) 1.153 4.640 ( 0.000 0.878 -0.700) 1.123 4.749 ( -0.000 -0.405 -0.136) 0.428 4.866 ( -0.000 -3.553 3.645) 5.091 4.926 ( 0.000 3.735 -2.357) 4.417 5.025 ( 0.000 -0.356 -1.139) 1.194 5.140 ( -0.000 -0.646 0.365) 0.742 5.228 ( 0.000 -0.596 -2.113) 2.196 5.395 ( 0.000 0.567 -0.517) 0.767 5.621 ( -0.000 -0.049 3.636) 3.636 5.818 ( 0.000 1.114 -1.582) 1.935 5.911 ( -0.000 -2.628 -1.888) 3.236 6.046 ( -0.000 -2.298 -1.063) 2.532 6.163 ( -0.000 -2.756 3.978) 4.839 6.263 ( 0.000 4.677 -5.559) 7.264 6.688 ( -0.000 0.321 0.733) 0.800 6.928 ( -0.000 0.063 0.287) 0.293 7.076 ( -0.000 0.585 3.120) 3.175 7.191 ( 0.000 3.602 3.286) 4.875 7.274 ( -0.000 0.611 0.861) 1.056 7.370 ( -0.000 0.209 0.593) 0.629 7.834 ( 0.000 -7.127 -8.303) 10.943 20.159 ( 0.000 -0.426 -1.115) 1.193 20.179 ( -0.000 -1.309 -0.130) 1.315 20.210 ( 0.000 0.254 -0.750) 0.792 20.229 ( -0.000 -0.524 0.439) 0.684 20.249 ( -0.000 -0.531 0.296) 0.608 20.266 ( -0.000 -0.831 -0.547) 0.995 20.295 ( 0.000 -0.473 -0.976) 1.085 20.305 ( 0.000 1.454 -1.346) 1.982 20.343 ( -0.000 -0.159 0.018) 0.160 20.347 ( -0.000 -0.934 0.433) 1.030 20.414 ( -0.000 0.995 1.075) 1.465 20.486 ( -0.000 2.667 2.786) 3.857 24.961 ( -0.000 -0.138 -0.112) 0.177 24.966 ( 0.000 -0.073 -0.124) 0.144 24.984 ( -0.000 0.007 0.065) 0.066 25.033 ( 0.000 -0.293 -0.382) 0.482 25.087 ( -0.000 0.300 0.514) 0.596 25.104 ( 0.000 0.037 -0.121) 0.126 31.805 ( -0.000 -0.290 -0.172) 0.338 31.821 ( 0.000 0.706 -0.073) 0.710 31.830 ( -0.000 0.197 0.926) 0.947 31.890 ( -0.000 -1.261 -0.401) 1.323 31.902 ( 0.000 -0.225 -1.289) 1.308 31.920 ( -0.000 -0.137 0.003) 0.137 42.049 ( -0.000 -3.260 -0.081) 3.261 42.134 ( 0.000 0.239 -4.250) 4.257 42.204 ( -0.000 -0.969 -0.544) 1.112 42.490 ( -0.000 2.225 4.903) 5.385 42.726 ( 0.000 3.958 1.031) 4.090 42.859 ( 0.000 -0.328 -1.206) 1.250 42.974 ( -0.000 -6.751 -6.446) 9.335 43.193 ( -0.000 6.334 9.244) 11.206 43.828 ( 0.000 -5.508 -8.559) 10.178 44.233 ( -0.000 -4.370 -0.031) 4.370 44.427 ( 0.000 4.845 3.279) 5.851 44.504 ( 0.000 2.880 1.962) 3.484 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.000 5.437 4.800) 7.252 0.879 ( 0.000 2.653 1.860) 3.240 1.224 ( -0.000 2.687 2.981) 4.013 1.279 ( -0.000 0.242 1.051) 1.078 1.381 ( 0.000 8.385 8.369) 11.846 1.429 ( 0.000 5.323 2.013) 5.691 1.503 ( -0.000 4.342 5.006) 6.626 1.621 ( 0.000 4.418 0.656) 4.466 1.656 ( -0.000 -8.972 0.226) 8.975 1.755 ( 0.000 3.580 -0.692) 3.646 1.801 ( -0.000 -5.382 -4.636) 7.103 1.851 ( -0.000 -6.275 -0.713) 6.315 1.897 ( 0.000 2.527 0.573) 2.591 2.019 ( 0.000 0.146 -1.954) 1.960 2.036 ( 0.000 3.148 0.850) 3.261 2.153 ( 0.000 -0.628 -2.545) 2.621 2.303 ( -0.000 -3.240 1.141) 3.435 2.351 ( 0.000 -2.511 -2.579) 3.600 2.495 ( -0.000 0.262 4.048) 4.057 2.527 ( 0.000 2.839 -1.531) 3.225 2.769 ( 0.000 8.301 6.963) 10.835 2.966 ( 0.000 -3.954 -4.794) 6.214 3.223 ( 0.000 3.957 2.109) 4.484 3.317 ( -0.000 -2.258 0.249) 2.272 3.453 ( -0.000 1.725 2.492) 3.031 3.560 ( 0.000 1.161 -0.007) 1.161 3.688 ( -0.000 -2.068 4.861) 5.283 3.689 ( 0.000 -1.233 -1.885) 2.252 3.773 ( 0.000 1.650 -2.450) 2.954 3.849 ( -0.000 -0.857 -0.332) 0.919 3.902 ( -0.000 -5.436 0.425) 5.452 3.995 ( 0.000 -2.983 -6.801) 7.426 4.139 ( 0.000 2.474 1.727) 3.018 4.168 ( 0.000 3.553 -2.591) 4.398 4.206 ( -0.000 -1.660 -1.006) 1.941 4.368 ( -0.000 -1.787 -0.481) 1.851 4.402 ( 0.000 -1.353 -1.377) 1.930 4.505 ( -0.000 0.507 0.743) 0.899 4.531 ( -0.000 -1.506 -0.326) 1.541 4.656 ( -0.000 -0.010 0.512) 0.512 4.765 ( -0.000 0.418 1.241) 1.310 4.865 ( -0.000 -1.168 1.307) 1.753 4.964 ( 0.000 4.016 0.242) 4.023 5.002 ( 0.000 -0.131 -1.478) 1.484 5.090 ( -0.000 -3.694 -1.615) 4.031 5.201 ( 0.000 0.033 -0.892) 0.893 5.391 ( 0.000 0.236 -0.441) 0.500 5.673 ( -0.000 -0.086 4.092) 4.093 5.753 ( 0.000 -0.297 -5.810) 5.818 5.933 ( -0.000 -3.239 7.980) 8.612 5.998 ( 0.000 2.384 -6.060) 6.512 6.187 ( -0.000 -2.011 4.041) 4.513 6.226 ( 0.000 2.231 -5.514) 5.948 6.710 ( 0.000 0.662 0.622) 0.908 6.927 ( -0.000 -0.095 -0.065) 0.115 7.099 ( -0.000 -0.007 0.738) 0.738 7.293 ( -0.000 0.246 1.609) 1.628 7.341 ( 0.000 4.860 1.413) 5.061 7.381 ( -0.000 0.028 5.698) 5.699 7.601 ( 0.000 -6.419 -9.495) 11.461 20.147 ( 0.000 0.035 -0.265) 0.268 20.159 ( -0.000 -0.564 -0.419) 0.703 20.216 ( -0.000 0.335 0.446) 0.558 20.227 ( -0.000 -0.454 0.226) 0.507 20.247 ( -0.000 -0.089 0.063) 0.109 20.254 ( -0.000 -0.353 0.336) 0.487 20.269 ( 0.000 -0.374 -1.443) 1.491 20.309 ( 0.000 0.989 -0.732) 1.231 20.338 ( -0.000 -0.823 0.463) 0.944 20.343 ( 0.000 -0.024 -0.091) 0.095 20.435 ( -0.000 0.363 0.380) 0.526 20.542 ( -0.000 1.045 1.124) 1.535 24.958 ( -0.000 -0.052 -0.036) 0.063 24.964 ( 0.000 -0.037 -0.067) 0.076 24.984 ( -0.000 0.000 0.038) 0.038 25.026 ( 0.000 -0.106 -0.157) 0.189 25.096 ( -0.000 0.037 0.291) 0.293 25.103 ( 0.000 0.087 -0.140) 0.165 31.800 ( -0.000 -0.135 -0.095) 0.165 31.832 ( 0.000 0.775 0.001) 0.775 31.849 ( -0.000 0.140 1.088) 1.097 31.867 ( -0.000 -1.181 0.127) 1.188 31.878 ( 0.000 -0.028 -1.644) 1.645 31.920 ( -0.000 -0.021 0.076) 0.078 42.022 ( -0.000 -1.313 0.561) 1.428 42.093 ( 0.000 0.280 -1.831) 1.853 42.189 ( -0.000 -0.283 -0.252) 0.379 42.585 ( -0.000 2.873 3.340) 4.405 42.750 ( -0.000 -4.486 -3.087) 5.446 42.798 ( 0.000 1.511 -0.829) 1.723 42.888 ( 0.000 -0.101 -0.309) 0.325 43.415 ( -0.000 5.247 9.941) 11.241 43.625 ( 0.000 -4.618 -9.673) 10.719 44.170 ( -0.000 -2.645 -0.295) 2.662 44.522 ( 0.000 3.094 1.339) 3.371 44.547 ( -0.000 0.124 0.780) 0.790 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 8.293 11.656 6.200) 15.591 0.697 ( 9.149 8.876 8.347) 15.237 0.785 ( 15.081 9.591 3.747) 18.261 1.127 ( 1.084 4.340 16.592) 17.184 1.180 ( 4.633 5.082 4.974) 8.486 1.216 ( 5.517 2.954 6.597) 9.093 1.255 ( 3.928 5.323 7.907) 10.310 1.393 ( 7.845 7.568 13.248) 17.156 1.498 ( 2.848 2.592 8.195) 9.055 1.817 ( -1.708 0.003 -8.636) 8.804 1.916 ( -3.191 -2.857 -3.659) 5.633 1.978 ( -2.807 -3.859 -2.624) 5.445 2.061 ( -0.579 -1.030 -3.030) 3.253 2.088 ( -0.005 -2.066 -1.073) 2.328 2.137 ( -3.065 -1.907 -2.155) 4.204 2.193 ( -0.325 -2.158 -3.148) 3.830 2.255 ( -1.673 -0.127 -0.603) 1.783 2.384 ( 2.391 2.793 1.319) 3.907 2.431 ( 2.980 5.100 -1.842) 6.187 2.460 ( 2.936 2.084 2.113) 4.175 2.547 ( 1.089 -0.079 6.295) 6.389 2.993 ( 3.393 3.213 7.973) 9.241 3.112 ( -3.273 -3.412 -2.663) 5.427 3.353 ( 1.988 3.943 -5.903) 7.372 3.457 ( -0.658 -0.203 -1.391) 1.552 3.489 ( 0.794 -0.830 5.454) 5.574 3.658 ( -1.924 -0.984 2.221) 3.099 3.709 ( -1.253 -1.496 0.630) 2.050 3.808 ( 0.306 0.258 -2.608) 2.638 3.868 ( -1.680 -1.548 0.377) 2.315 4.041 ( -0.891 -0.991 0.056) 1.333 4.064 ( 0.769 -0.179 2.013) 2.162 4.075 ( 0.569 1.224 0.068) 1.352 4.262 ( -3.054 -2.090 -8.781) 9.529 4.341 ( -2.143 -5.278 -5.179) 7.699 4.418 ( -3.845 -2.922 -0.326) 4.840 4.481 ( 0.411 -0.253 -1.573) 1.645 4.503 ( -0.958 0.182 -1.577) 1.855 4.540 ( -1.043 -0.259 0.054) 1.076 4.631 ( 0.579 -0.271 -0.624) 0.894 4.776 ( 1.476 0.010 -3.254) 3.573 4.831 ( -0.756 3.630 -1.649) 4.058 4.925 ( -0.832 -3.311 4.046) 5.294 5.057 ( -0.568 -0.489 -0.852) 1.135 5.120 ( -0.651 -0.535 2.567) 2.702 5.242 ( -0.240 -0.870 -1.993) 2.188 5.410 ( 2.265 1.568 0.276) 2.768 5.589 ( 2.158 4.103 -1.786) 4.968 5.810 ( 1.349 0.720 -1.417) 2.085 5.951 ( -2.126 -3.873 -1.434) 4.646 6.056 ( -3.903 -1.422 2.036) 4.626 6.139 ( -0.493 1.456 -3.975) 4.262 6.299 ( 4.230 -0.033 2.497) 4.912 6.656 ( -5.719 -5.245 2.960) 8.305 6.974 ( 3.522 2.511 -0.159) 4.328 7.023 ( 1.924 4.453 1.966) 5.234 7.172 ( 1.865 1.359 -0.655) 2.399 7.264 ( -0.444 -0.259 1.345) 1.440 7.368 ( 0.620 0.733 0.789) 1.243 7.891 ( -4.519 -4.971 -7.568) 10.119 20.169 ( 0.393 -0.337 -1.215) 1.320 20.182 ( -1.295 -0.162 -0.715) 1.488 20.216 ( 0.324 -0.587 -0.126) 0.682 20.230 ( -0.511 0.048 -0.343) 0.618 20.250 ( -1.081 -0.260 0.278) 1.146 20.273 ( -0.468 0.068 -0.710) 0.853 20.287 ( -0.132 -1.595 0.079) 1.603 20.309 ( 0.150 -0.846 -0.924) 1.262 20.334 ( -0.393 0.148 -0.505) 0.657 20.355 ( -1.123 -0.678 0.764) 1.518 20.410 ( 1.750 1.757 0.977) 2.666 20.466 ( 2.179 2.237 2.996) 4.328 24.962 ( -0.070 -0.056 -0.186) 0.206 24.967 ( -0.025 -0.051 -0.149) 0.159 24.984 ( -0.117 -0.089 0.242) 0.283 25.035 ( -0.399 -0.446 -0.332) 0.684 25.085 ( 0.251 0.346 0.526) 0.677 25.105 ( 0.250 0.186 -0.272) 0.414 31.809 ( -0.047 0.128 -0.311) 0.339 31.815 ( 0.474 0.114 -0.074) 0.493 31.828 ( -0.209 -0.001 1.075) 1.095 31.895 ( -0.149 0.101 -1.325) 1.337 31.913 ( -0.352 -1.086 -0.082) 1.145 31.916 ( -0.838 -0.375 0.010) 0.918 42.068 ( -2.220 -0.039 -2.827) 3.595 42.130 ( -1.278 -3.923 -0.739) 4.191 42.233 ( 0.868 0.603 -1.950) 2.218 42.463 ( 1.858 3.897 4.194) 6.019 42.655 ( -3.404 -5.105 3.276) 6.955 42.947 ( 6.301 4.858 -0.129) 7.957 43.023 ( -4.720 -4.463 -7.199) 9.696 43.095 ( 5.155 7.167 4.168) 9.763 43.889 ( -0.020 -1.422 -11.313) 11.402 44.225 ( -6.659 -4.697 3.668) 8.937 44.428 ( 2.703 2.974 3.955) 5.638 44.470 ( 1.567 0.304 3.477) 3.825 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 8.699 6.535 5.177) 12.049 0.893 ( 11.627 4.400 3.762) 12.989 1.081 ( 2.570 16.796 3.785) 17.408 1.294 ( 3.279 3.110 -0.420) 4.538 1.327 ( 4.642 4.027 6.018) 8.601 1.359 ( 3.040 7.494 3.342) 8.750 1.428 ( 4.463 7.320 5.785) 10.342 1.603 ( 0.911 0.385 2.449) 2.642 1.681 ( -1.940 1.802 3.669) 4.525 1.780 ( 1.849 -0.794 0.002) 2.012 1.812 ( 0.575 2.477 0.568) 2.605 1.863 ( -1.572 -3.600 -3.987) 5.597 1.951 ( -1.034 -4.407 -4.428) 6.332 2.019 ( -0.859 -1.941 -2.427) 3.224 2.057 ( -1.465 -4.644 -1.543) 5.109 2.153 ( 0.648 0.310 -2.009) 2.133 2.300 ( -0.768 2.081 2.900) 3.650 2.387 ( -0.329 -2.104 -2.941) 3.631 2.482 ( 2.996 6.030 -2.914) 7.337 2.524 ( 4.266 1.750 3.405) 5.732 2.683 ( 1.192 3.333 9.548) 10.183 3.014 ( -0.940 -3.292 -2.871) 4.468 3.172 ( 2.364 4.208 5.663) 7.441 3.313 ( 2.677 4.367 -6.506) 8.281 3.459 ( 0.009 0.255 1.311) 1.335 3.552 ( 0.253 -0.894 2.931) 3.075 3.663 ( -3.339 -0.155 0.787) 3.434 3.709 ( -1.704 -0.692 2.340) 2.976 3.774 ( 0.065 -1.036 -1.716) 2.005 3.840 ( -1.534 -1.481 -1.136) 2.416 3.952 ( -3.669 -2.998 -5.439) 7.214 4.051 ( -1.134 -3.678 -1.458) 4.116 4.096 ( 1.774 0.868 -1.052) 2.238 4.171 ( -0.433 -3.197 -0.213) 3.233 4.207 ( -0.574 -0.560 -1.645) 1.830 4.378 ( -3.531 -2.798 -0.081) 4.506 4.434 ( 0.179 -2.165 -1.403) 2.586 4.492 ( -1.383 -0.291 0.200) 1.427 4.540 ( -2.198 -0.699 0.536) 2.368 4.656 ( 2.500 1.761 0.242) 3.067 4.753 ( -0.491 0.340 0.358) 0.696 4.853 ( -1.477 2.573 -1.441) 3.298 4.937 ( 0.907 -0.748 2.132) 2.435 5.020 ( 1.402 -0.702 -1.694) 2.308 5.129 ( -1.327 -2.155 0.538) 2.587 5.195 ( -0.557 -0.931 -2.185) 2.440 5.414 ( 3.529 1.222 -1.591) 4.060 5.641 ( -0.557 4.531 -0.582) 4.602 5.764 ( 3.089 -0.244 -4.526) 5.485 5.958 ( -2.775 -0.523 5.360) 6.058 6.010 ( 1.495 -1.727 -5.037) 5.531 6.140 ( -4.601 -0.306 3.354) 5.702 6.297 ( 4.101 -4.488 1.924) 6.376 6.648 ( -7.324 -1.413 2.455) 7.853 6.972 ( 5.308 0.142 -0.985) 5.401 7.108 ( 1.934 3.039 0.017) 3.602 7.229 ( -0.380 5.292 0.812) 5.367 7.300 ( 0.765 1.767 2.334) 3.026 7.381 ( -0.176 0.216 1.006) 1.044 7.679 ( -3.118 -7.102 -9.045) 11.915 20.153 ( 0.429 -0.402 -0.201) 0.621 20.167 ( -0.290 -0.371 -0.569) 0.739 20.215 ( 0.094 -0.200 0.682) 0.717 20.231 ( -0.330 -0.023 0.188) 0.381 20.252 ( -0.683 -0.788 0.367) 1.105 20.257 ( -0.137 -0.361 -0.406) 0.560 20.275 ( -0.485 -0.148 -0.990) 1.113 20.280 ( -0.456 -0.075 -0.754) 0.884 20.330 ( -1.145 0.088 -0.364) 1.205 20.350 ( -1.159 -1.423 0.735) 1.977 20.444 ( 2.368 1.500 0.227) 2.812 20.532 ( 1.406 1.799 1.797) 2.906 24.959 ( -0.035 -0.040 -0.103) 0.116 24.964 ( -0.034 -0.026 -0.163) 0.168 24.986 ( -0.035 -0.169 0.315) 0.359 25.025 ( -0.486 -0.371 -0.161) 0.632 25.095 ( 0.209 0.341 0.194) 0.444 25.103 ( 0.319 0.160 -0.199) 0.408 31.804 ( 0.232 -0.147 -0.220) 0.351 31.821 ( 0.247 0.765 -0.061) 0.806 31.847 ( -0.300 -0.034 1.530) 1.559 31.874 ( -0.251 0.028 -1.650) 1.669 31.890 ( -0.171 -1.641 -0.074) 1.651 31.915 ( -0.834 -0.226 0.260) 0.903 42.033 ( -1.216 -0.475 -1.715) 2.155 42.089 ( -0.857 -1.679 0.619) 1.985 42.211 ( 2.220 0.146 -1.312) 2.583 42.559 ( 0.135 1.059 3.901) 4.044 42.655 ( -7.221 -0.082 1.932) 7.475 42.826 ( -3.583 -6.184 -6.198) 9.460 43.015 ( 13.054 2.976 0.440) 13.396 43.302 ( 1.244 11.219 4.376) 12.106 43.685 ( 2.473 -1.776 -13.196) 13.543 44.189 ( -7.877 -6.822 3.076) 10.865 44.504 ( 2.254 1.181 3.401) 4.247 44.540 ( 0.023 0.964 3.113) 3.259 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 5.701 2.853 -1.191) 6.485 0.936 ( 11.835 -0.237 -0.349) 11.842 1.237 ( 0.627 4.018 -5.354) 6.723 1.283 ( 5.925 2.668 -1.974) 6.791 1.452 ( 1.955 1.404 -1.574) 2.875 1.493 ( 1.311 2.869 1.844) 3.654 1.525 ( 2.552 -0.485 -2.695) 3.743 1.601 ( 3.519 -0.212 -5.080) 6.184 1.655 ( 0.506 8.840 0.130) 8.855 1.740 ( -0.285 -4.587 -1.637) 4.878 1.766 ( -0.443 1.102 0.108) 1.193 1.820 ( -1.342 -3.495 -0.963) 3.866 1.916 ( -0.011 0.444 1.624) 1.683 2.003 ( -3.136 -1.075 2.702) 4.276 2.089 ( 0.244 1.943 -0.251) 1.974 2.155 ( 2.889 1.669 3.506) 4.840 2.255 ( -2.221 -5.584 -3.135) 6.778 2.353 ( 1.626 0.909 0.838) 2.042 2.499 ( 2.362 3.240 -4.171) 5.786 2.580 ( 3.814 -0.585 1.867) 4.286 2.852 ( -0.469 -0.772 1.935) 2.135 2.923 ( -0.226 -1.073 1.426) 1.799 3.235 ( 2.226 5.410 -3.796) 6.974 3.312 ( 3.413 -0.897 -0.926) 3.648 3.485 ( -0.114 -0.931 -0.340) 0.997 3.559 ( -0.823 1.272 1.282) 1.985 3.648 ( 0.231 1.296 -4.397) 4.589 3.710 ( 0.319 -1.180 0.087) 1.226 3.761 ( -1.703 1.078 -0.267) 2.033 3.814 ( -2.115 -1.372 0.541) 2.578 3.890 ( -1.630 -1.106 -3.941) 4.406 3.964 ( -0.945 -1.341 6.561) 6.763 4.130 ( -1.324 2.051 0.529) 2.498 4.148 ( -1.275 0.306 -0.223) 1.330 4.229 ( -1.627 -1.839 3.832) 4.551 4.340 ( -2.710 -1.870 0.129) 3.295 4.402 ( -0.193 -1.108 1.014) 1.514 4.496 ( -3.141 0.165 -1.029) 3.309 4.533 ( 1.195 -1.383 1.297) 2.241 4.665 ( 0.630 -0.680 0.618) 1.114 4.759 ( -1.110 -0.174 -0.792) 1.374 4.861 ( 0.683 0.455 -1.469) 1.682 4.957 ( 0.239 3.592 -2.119) 4.177 5.028 ( 1.565 -0.066 3.191) 3.555 5.080 ( 0.652 -2.987 -0.203) 3.064 5.178 ( -2.290 0.447 0.325) 2.355 5.415 ( 3.003 1.554 -1.044) 3.539 5.659 ( 0.099 3.108 -6.260) 6.990 5.747 ( 3.190 0.855 3.960) 5.156 5.911 ( 1.148 0.678 -6.672) 6.804 6.024 ( -3.345 -0.739 3.743) 5.074 6.184 ( -0.348 -2.436 2.082) 3.223 6.264 ( -0.391 -4.962 6.804) 8.430 6.662 ( -7.045 -0.742 0.622) 7.111 6.967 ( 5.571 0.601 -0.276) 5.611 7.121 ( 3.613 1.560 -2.404) 4.612 7.276 ( -1.575 1.719 -1.884) 2.997 7.338 ( -0.004 1.708 -0.765) 1.871 7.424 ( 0.106 -2.101 -3.983) 4.504 7.514 ( -2.397 1.425 3.702) 4.635 20.150 ( -0.001 -0.373 0.493) 0.619 20.161 ( 0.494 -0.179 0.260) 0.586 20.219 ( -0.033 -0.113 -0.113) 0.163 20.226 ( -0.164 -0.426 -0.174) 0.488 20.246 ( -0.245 0.122 -0.423) 0.504 20.252 ( 0.071 -0.119 -0.265) 0.299 20.263 ( -0.368 -0.071 0.886) 0.961 20.292 ( -1.257 1.247 0.303) 1.796 20.322 ( -1.805 -0.565 -0.405) 1.934 20.343 ( -0.982 -0.985 0.926) 1.671 20.457 ( 2.693 0.718 -0.691) 2.872 20.559 ( 1.142 0.118 -0.171) 1.161 24.958 ( -0.015 0.013 -0.024) 0.031 24.962 ( -0.051 0.080 -0.063) 0.113 24.987 ( 0.055 -0.270 0.246) 0.370 25.021 ( -0.584 -0.110 0.141) 0.610 25.098 ( 0.374 0.258 -0.400) 0.605 25.105 ( 0.181 0.025 0.103) 0.210 31.801 ( 0.301 -0.000 -0.034) 0.302 31.832 ( 0.223 0.766 -0.239) 0.832 31.854 ( -0.255 0.337 -1.072) 1.153 31.860 ( -0.182 -1.212 0.565) 1.349 31.877 ( -0.290 -0.300 1.286) 1.352 31.915 ( -0.831 -0.222 0.124) 0.869 42.009 ( -0.495 0.068 -0.931) 1.056 42.090 ( -1.192 -0.869 1.743) 2.284 42.204 ( 2.831 0.695 -0.585) 2.973 42.610 ( -1.139 -0.787 0.677) 1.541 42.682 ( -7.797 -0.873 0.003) 7.846 42.702 ( -3.815 -0.780 1.661) 4.233 43.051 ( 15.200 1.118 -0.254) 15.243 43.465 ( 1.759 1.279 -12.908) 13.090 43.526 ( 1.500 9.161 2.325) 9.570 44.146 ( -6.662 -5.791 4.489) 9.903 44.549 ( 0.668 0.066 1.190) 1.366 44.565 ( -0.006 -2.150 1.449) 2.593 ======================= Grid point 12 (8/24) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 8.680 -5.911 -6.740) 12.479 0.888 ( 10.559 -4.446 -5.136) 12.555 1.113 ( 0.141 -2.854 -15.384) 15.647 1.249 ( 6.985 -0.072 -4.435) 8.275 1.328 ( 3.788 -5.998 -4.307) 8.299 1.385 ( 2.002 -3.369 -6.355) 7.466 1.433 ( 4.420 -6.356 -7.401) 10.710 1.605 ( 1.840 -3.535 -1.878) 4.405 1.662 ( -0.901 1.322 0.688) 1.741 1.742 ( 3.290 -4.320 -2.010) 5.791 1.820 ( -1.414 2.813 1.034) 3.314 1.874 ( -1.600 4.910 3.268) 6.111 1.955 ( -0.189 3.432 3.533) 4.929 2.024 ( -0.811 2.011 2.138) 3.045 2.079 ( -3.045 -0.421 3.983) 5.031 2.191 ( -0.869 -0.102 0.428) 0.974 2.241 ( -0.110 1.350 -1.057) 1.718 2.389 ( 1.645 2.242 0.923) 2.930 2.464 ( 3.368 1.071 -4.630) 5.825 2.545 ( 3.944 -1.913 -3.825) 5.817 2.695 ( -0.051 -10.175 -2.969) 10.599 3.022 ( -1.693 2.449 3.479) 4.579 3.186 ( 1.916 -7.827 -4.697) 9.327 3.292 ( 3.503 7.782 -3.852) 9.363 3.442 ( 1.280 -0.217 -0.795) 1.522 3.579 ( 1.053 -4.380 -0.392) 4.522 3.624 ( -2.963 1.075 2.067) 3.769 3.704 ( -1.185 -0.272 0.825) 1.469 3.784 ( -0.819 0.267 0.211) 0.887 3.837 ( -1.266 1.859 1.553) 2.733 3.928 ( -1.329 7.198 3.419) 8.079 4.058 ( -0.955 1.378 2.586) 3.082 4.123 ( -1.516 -3.672 0.478) 4.001 4.170 ( -1.012 1.511 0.395) 1.861 4.252 ( -2.563 0.158 3.420) 4.277 4.357 ( -2.839 1.194 2.596) 4.028 4.440 ( -0.168 1.671 2.720) 3.197 4.481 ( -0.610 0.311 -0.255) 0.731 4.528 ( -1.150 -0.447 0.097) 1.238 4.666 ( 2.409 -0.340 -1.227) 2.725 4.741 ( -0.350 0.787 -0.174) 0.878 4.831 ( 0.641 0.678 -2.596) 2.759 4.964 ( -0.916 -1.964 -0.008) 2.167 5.030 ( 0.575 0.554 0.631) 1.017 5.115 ( -0.374 0.923 2.341) 2.544 5.205 ( -1.646 1.263 1.375) 2.489 5.424 ( 2.813 1.249 -0.815) 3.184 5.610 ( 1.919 2.032 -4.748) 5.509 5.816 ( 0.898 2.142 -1.768) 2.919 5.878 ( 0.844 1.357 3.136) 3.520 6.047 ( -1.275 -0.237 0.980) 1.625 6.131 ( -1.915 -2.993 -0.643) 3.611 6.330 ( 0.065 -2.953 5.970) 6.661 6.643 ( -7.331 -2.456 1.131) 7.813 6.980 ( 5.678 0.709 0.395) 5.736 7.086 ( 2.578 0.675 -4.539) 5.264 7.230 ( 0.620 -0.484 -5.110) 5.171 7.296 ( 0.547 -2.390 -1.783) 3.032 7.371 ( 0.488 0.290 0.368) 0.676 7.694 ( -4.290 7.683 6.881) 11.170 20.158 ( -0.038 0.046 0.987) 0.989 20.164 ( 0.139 0.478 -0.264) 0.564 20.215 ( 0.016 -0.345 0.608) 0.699 20.222 ( 0.160 0.215 -0.323) 0.420 20.245 ( -0.229 -0.094 0.240) 0.345 20.255 ( -0.015 0.661 0.279) 0.717 20.281 ( -0.888 0.524 0.745) 1.272 20.305 ( -2.056 -0.798 0.224) 2.217 20.318 ( -0.634 1.213 0.066) 1.370 20.347 ( -0.756 -0.652 1.216) 1.573 20.444 ( 2.456 -0.165 -1.575) 2.922 20.531 ( 1.455 -1.793 -1.798) 2.927 24.959 ( -0.020 0.110 0.037) 0.118 24.964 ( -0.059 0.155 0.031) 0.169 24.986 ( -0.001 -0.299 0.160) 0.339 25.026 ( -0.540 0.136 0.391) 0.680 25.093 ( 0.402 -0.066 -0.377) 0.555 25.105 ( 0.157 0.082 -0.136) 0.223 31.803 ( 0.270 0.235 0.099) 0.371 31.825 ( 0.008 0.016 -0.932) 0.932 31.842 ( -0.009 -1.359 0.263) 1.384 31.869 ( -0.014 1.509 0.319) 1.542 31.898 ( -0.504 0.037 1.411) 1.498 31.913 ( -0.827 -0.221 0.094) 0.862 42.016 ( 0.322 1.742 0.232) 1.786 42.108 ( -2.700 -0.586 2.027) 3.426 42.213 ( 2.240 1.235 -0.085) 2.559 42.545 ( 0.874 -3.832 -1.833) 4.337 42.667 ( -7.881 -2.028 0.826) 8.179 42.825 ( -3.786 6.264 6.241) 9.619 43.030 ( 12.827 -1.288 -2.284) 13.092 43.268 ( 3.136 -1.941 -11.721) 12.288 43.715 ( 0.458 11.493 1.335) 11.579 44.166 ( -5.870 -2.618 6.423) 9.087 44.518 ( 1.222 -4.467 -0.870) 4.712 44.537 ( -0.187 -2.406 -0.819) 2.549 ======================= Grid point 17 (9/24) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 7.358 6.979 -1.022) 10.193 1.095 ( 7.693 6.917 -0.933) 10.387 1.155 ( 6.981 7.987 -2.579) 10.916 1.320 ( 5.853 5.328 -2.223) 8.221 1.440 ( 3.853 5.399 0.367) 6.643 1.471 ( 4.551 3.357 2.932) 6.370 1.551 ( 2.183 4.689 -0.637) 5.211 1.592 ( 2.160 -1.651 -4.557) 5.307 1.661 ( 1.686 -1.266 0.145) 2.113 1.718 ( -1.510 4.030 -3.980) 5.862 1.775 ( -0.480 -1.244 -5.982) 6.129 1.830 ( -2.588 0.306 2.180) 3.397 1.918 ( -0.713 -3.971 0.602) 4.079 1.990 ( -4.159 -3.731 -0.614) 5.621 2.068 ( 1.654 0.855 1.457) 2.364 2.172 ( 2.475 0.126 3.626) 4.392 2.296 ( -3.946 1.768 -0.106) 4.325 2.357 ( -1.023 -3.747 0.694) 3.946 2.483 ( 4.345 4.792 -4.073) 7.644 2.622 ( 4.758 4.265 -0.402) 6.403 2.835 ( 1.286 0.791 8.097) 8.236 2.955 ( -2.667 -2.892 -2.432) 4.625 3.209 ( 4.711 4.254 -6.728) 9.250 3.359 ( 5.371 5.827 2.841) 8.419 3.477 ( 0.953 2.056 1.011) 2.481 3.548 ( -0.706 -2.695 -2.320) 3.626 3.627 ( -0.374 1.004 -0.471) 1.170 3.704 ( -2.019 -1.612 -1.988) 3.260 3.734 ( -1.925 -1.096 -0.713) 2.327 3.799 ( -0.160 0.135 -1.003) 1.024 3.880 ( -1.121 -0.456 1.116) 1.646 4.002 ( -3.498 -4.843 -0.159) 5.976 4.103 ( 0.763 -0.482 -0.962) 1.319 4.153 ( -2.190 -1.658 1.439) 3.101 4.219 ( -0.837 -2.520 2.122) 3.400 4.334 ( -5.120 -4.012 3.680) 7.473 4.417 ( -1.254 -1.416 0.266) 1.910 4.447 ( -1.801 -1.157 -1.775) 2.781 4.561 ( -0.136 -0.078 4.200) 4.203 4.675 ( -1.514 -1.846 -0.416) 2.423 4.746 ( 1.421 2.186 -0.746) 2.712 4.859 ( 2.423 2.729 0.430) 3.675 4.935 ( 1.002 0.472 -3.794) 3.952 5.058 ( 1.230 -0.565 3.713) 3.952 5.108 ( -2.803 -0.272 0.309) 2.833 5.153 ( -0.615 -1.697 -2.089) 2.761 5.423 ( 2.519 2.252 -2.898) 4.451 5.619 ( 2.795 3.718 -3.332) 5.722 5.806 ( 4.608 0.947 0.274) 4.712 5.900 ( -2.745 3.705 -2.838) 5.415 5.976 ( -0.830 -3.841 -1.268) 4.129 6.202 ( -1.618 -1.824 7.554) 7.938 6.342 ( -4.360 -5.036 3.934) 7.736 6.588 ( -5.123 -4.906 2.723) 7.598 7.034 ( 4.387 3.555 -0.968) 5.729 7.115 ( 2.571 3.981 -3.414) 5.841 7.238 ( 2.597 2.125 -1.491) 3.672 7.327 ( 0.911 0.980 -0.233) 1.359 7.404 ( 0.014 1.669 2.965) 3.402 7.522 ( -3.693 -5.235 -5.122) 8.203 20.155 ( -0.347 -0.354 0.299) 0.579 20.169 ( 0.216 0.036 0.523) 0.567 20.218 ( -0.307 0.016 -0.140) 0.338 20.225 ( -0.316 0.071 -0.057) 0.328 20.239 ( -0.003 -0.042 -0.042) 0.060 20.255 ( -0.621 -0.195 -0.245) 0.696 20.261 ( -0.047 -0.413 0.103) 0.429 20.280 ( 0.233 -1.172 0.249) 1.220 20.305 ( -1.419 -0.582 -0.093) 1.537 20.342 ( -1.357 -1.339 1.018) 2.162 20.473 ( 2.244 2.224 -1.064) 3.333 20.566 ( 0.968 0.994 0.373) 1.437 24.958 ( -0.002 0.003 -0.040) 0.040 24.961 ( -0.007 -0.015 -0.100) 0.101 24.990 ( -0.120 -0.108 0.341) 0.377 25.017 ( -0.513 -0.528 0.131) 0.748 25.098 ( 0.428 0.475 -0.378) 0.743 25.107 ( 0.167 0.125 0.018) 0.210 31.804 ( 0.198 0.227 -0.177) 0.349 31.828 ( 0.701 0.458 0.138) 0.849 31.847 ( -0.210 0.063 -1.323) 1.341 31.865 ( -0.466 -0.210 1.614) 1.693 31.884 ( -0.786 -1.211 0.058) 1.445 31.907 ( -0.721 -0.611 0.389) 1.021 42.002 ( -0.354 -0.037 -0.610) 0.706 42.090 ( -1.434 -1.726 1.290) 2.588 42.228 ( 2.437 2.346 -1.349) 3.642 42.601 ( -0.997 -0.178 2.838) 3.014 42.610 ( -3.532 -4.337 2.487) 6.121 42.698 ( -4.215 -4.163 -2.066) 6.274 43.211 ( 11.179 9.361 0.081) 14.581 43.349 ( 4.791 8.620 -2.974) 10.301 43.534 ( 2.912 0.580 -12.507) 12.855 44.134 ( -8.715 -8.172 6.683) 13.690 44.560 ( 0.248 -0.178 1.658) 1.686 44.578 ( -0.970 -0.764 2.699) 2.968 ======================= Grid point 64 (10/24) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 6.557 6.557 6.557) 11.357 0.953 ( 8.714 8.714 8.714) 15.093 1.111 ( 8.453 8.453 8.453) 14.640 1.254 ( 5.658 5.658 5.658) 9.799 1.345 ( 4.225 4.225 4.225) 7.317 1.378 ( 7.339 7.339 7.339) 12.711 1.405 ( 5.552 5.552 5.552) 9.617 1.575 ( 3.071 3.071 3.071) 5.319 1.613 ( 3.692 3.692 3.692) 6.394 1.795 ( 1.912 1.912 1.912) 3.312 1.828 ( -2.741 -2.741 -2.741) 4.748 1.891 ( -2.977 -2.977 -2.977) 5.157 1.982 ( -3.643 -3.643 -3.643) 6.309 2.041 ( -3.175 -3.175 -3.175) 5.499 2.049 ( -3.064 -3.064 -3.064) 5.307 2.212 ( 1.951 1.951 1.951) 3.379 2.220 ( -1.258 -1.258 -1.258) 2.179 2.402 ( -1.161 -1.161 -1.161) 2.011 2.551 ( 3.715 3.715 3.715) 6.434 2.558 ( 2.795 2.795 2.795) 4.841 2.593 ( 3.823 3.823 3.823) 6.622 3.032 ( -2.317 -2.317 -2.317) 4.013 3.137 ( 6.425 6.425 6.425) 11.129 3.426 ( 0.516 0.516 0.516) 0.894 3.471 ( 1.748 1.748 1.748) 3.028 3.490 ( 1.541 1.541 1.541) 2.669 3.603 ( -2.000 -2.000 -2.000) 3.464 3.670 ( -0.991 -0.991 -0.991) 1.717 3.812 ( -0.292 -0.292 -0.292) 0.506 3.816 ( -1.591 -1.591 -1.591) 2.756 3.962 ( -4.886 -4.886 -4.886) 8.463 4.053 ( -0.734 -0.734 -0.734) 1.271 4.111 ( 1.024 1.024 1.024) 1.774 4.178 ( -2.132 -2.132 -2.132) 3.694 4.270 ( -2.823 -2.823 -2.823) 4.889 4.294 ( -3.871 -3.871 -3.871) 6.705 4.465 ( -2.155 -2.155 -2.155) 3.732 4.484 ( -0.844 -0.844 -0.844) 1.461 4.500 ( -0.592 -0.592 -0.592) 1.025 4.685 ( 2.850 2.850 2.850) 4.937 4.738 ( -2.345 -2.345 -2.345) 4.061 4.866 ( 0.838 0.838 0.838) 1.451 4.913 ( 1.479 1.479 1.479) 2.562 5.064 ( -0.693 -0.693 -0.693) 1.200 5.098 ( -0.239 -0.239 -0.239) 0.414 5.209 ( -1.604 -1.604 -1.604) 2.777 5.467 ( 1.306 1.306 1.306) 2.262 5.627 ( 0.290 0.290 0.290) 0.502 5.844 ( 0.723 0.723 0.723) 1.253 5.911 ( 0.485 0.485 0.485) 0.841 6.012 ( 0.085 0.085 0.085) 0.148 6.110 ( -2.444 -2.444 -2.444) 4.234 6.336 ( 0.070 0.070 0.070) 0.121 6.531 ( -2.924 -2.924 -2.924) 5.065 7.046 ( 1.427 1.427 1.427) 2.471 7.101 ( 2.994 2.994 2.994) 5.187 7.246 ( 2.894 2.894 2.894) 5.013 7.261 ( 0.587 0.587 0.587) 1.017 7.378 ( -0.137 -0.137 -0.137) 0.237 7.719 ( -6.863 -6.863 -6.863) 11.887 20.161 ( -0.613 -0.613 -0.613) 1.061 20.169 ( -0.112 -0.112 -0.112) 0.194 20.212 ( 0.054 0.054 0.054) 0.093 20.228 ( -0.072 -0.072 -0.072) 0.124 20.238 ( -0.084 -0.084 -0.084) 0.145 20.263 ( -0.651 -0.651 -0.651) 1.127 20.267 ( -0.255 -0.255 -0.255) 0.441 20.293 ( -0.738 -0.738 -0.738) 1.277 20.325 ( -0.605 -0.605 -0.605) 1.049 20.328 ( -0.678 -0.678 -0.678) 1.174 20.467 ( 1.805 1.805 1.805) 3.126 20.526 ( 1.898 1.898 1.898) 3.288 24.959 ( -0.079 -0.079 -0.079) 0.136 24.965 ( -0.106 -0.106 -0.106) 0.183 24.984 ( 0.086 0.086 0.086) 0.148 25.022 ( -0.441 -0.441 -0.441) 0.763 25.095 ( 0.385 0.385 0.385) 0.667 25.108 ( 0.039 0.039 0.039) 0.068 31.810 ( -0.009 -0.009 -0.009) 0.016 31.827 ( 0.207 0.207 0.207) 0.359 31.827 ( 0.437 0.437 0.437) 0.757 31.886 ( -0.857 -0.857 -0.857) 1.484 31.894 ( -0.626 -0.626 -0.626) 1.083 31.899 ( -0.215 -0.215 -0.215) 0.372 42.056 ( -1.708 -1.708 -1.708) 2.959 42.056 ( -0.396 -0.396 -0.396) 0.686 42.249 ( 0.367 0.367 0.367) 0.636 42.531 ( 1.933 1.933 1.933) 3.348 42.575 ( -1.561 -1.561 -1.561) 2.704 42.845 ( -6.521 -6.521 -6.521) 11.294 43.141 ( 6.528 6.528 6.528) 11.308 43.259 ( 5.777 5.777 5.777) 10.007 43.830 ( -3.887 -3.887 -3.887) 6.732 44.073 ( -4.471 -4.471 -4.471) 7.744 44.499 ( 1.739 1.739 1.739) 3.012 44.511 ( 2.077 2.077 2.077) 3.597 ======================= Grid point 65 (11/24) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 8.936 4.524 4.340) 10.916 1.126 ( 12.174 2.635 2.687) 12.743 1.274 ( 5.865 2.892 2.910) 7.158 1.387 ( 4.378 0.813 0.553) 4.487 1.437 ( 0.454 5.050 5.523) 7.498 1.514 ( 7.091 3.046 2.736) 8.189 1.577 ( 1.304 -1.895 -0.050) 2.301 1.616 ( 1.140 6.785 2.836) 7.442 1.674 ( 0.588 2.322 3.061) 3.887 1.749 ( -0.105 -2.889 0.299) 2.907 1.786 ( -0.578 -3.174 -4.759) 5.749 1.830 ( -2.334 -4.638 -2.537) 5.779 1.893 ( -3.266 -0.523 -2.171) 3.956 1.960 ( -3.406 -2.698 -3.085) 5.329 2.073 ( 3.342 5.780 5.359) 8.561 2.174 ( 0.295 0.935 -1.940) 2.173 2.248 ( -0.838 -4.165 0.550) 4.284 2.343 ( -3.108 -0.925 -2.323) 3.989 2.604 ( 5.576 -1.707 3.973) 7.056 2.615 ( 5.125 3.651 -2.145) 6.648 2.767 ( -0.484 6.775 6.507) 9.406 2.947 ( -2.012 -3.988 -4.010) 6.003 3.307 ( 5.546 4.937 3.452) 8.188 3.395 ( 7.565 -3.459 -0.687) 8.347 3.493 ( 3.105 1.868 0.960) 3.749 3.562 ( 0.668 1.289 -1.416) 2.029 3.631 ( -2.539 1.919 5.679) 6.510 3.676 ( -3.242 2.369 1.940) 4.459 3.744 ( -3.640 -3.816 -3.128) 6.131 3.799 ( 1.332 -0.138 -1.838) 2.274 3.863 ( -2.312 -0.464 1.276) 2.682 3.988 ( -0.075 -4.495 -5.661) 7.229 4.107 ( -0.759 -1.249 -0.649) 1.600 4.140 ( -2.895 0.615 -1.335) 3.247 4.163 ( -2.445 -1.586 -1.883) 3.470 4.254 ( -8.746 -1.145 0.039) 8.821 4.400 ( -0.587 -1.487 -1.589) 2.254 4.451 ( -3.279 -0.964 -0.766) 3.503 4.525 ( 0.628 1.532 1.638) 2.329 4.666 ( -2.033 -2.130 -2.142) 3.641 4.769 ( 3.395 2.120 2.100) 4.520 4.888 ( 2.889 -0.069 0.787) 2.995 4.970 ( -0.274 2.619 1.418) 2.991 5.034 ( 0.311 -0.608 -0.939) 1.161 5.085 ( 0.166 -1.279 -0.472) 1.374 5.163 ( -1.431 -1.144 -1.332) 2.265 5.476 ( 3.305 -0.112 -0.292) 3.320 5.645 ( -2.847 0.641 1.202) 3.156 5.828 ( 5.626 -0.449 -2.325) 6.105 5.954 ( 2.969 -0.177 4.377) 5.292 6.023 ( 0.385 -1.042 -2.982) 3.183 6.090 ( -4.316 4.374 2.866) 6.780 6.262 ( 1.511 -4.625 -4.393) 6.555 6.511 ( -10.859 0.570 0.647) 10.894 7.067 ( 6.596 0.402 0.076) 6.608 7.173 ( 1.982 1.193 1.881) 2.982 7.278 ( 1.795 1.289 0.499) 2.265 7.336 ( -0.185 1.163 1.580) 1.970 7.377 ( -0.986 1.566 2.348) 2.990 7.526 ( -4.615 -5.813 -6.480) 9.853 20.149 ( -0.022 -0.175 -0.174) 0.248 20.165 ( 0.079 -0.105 -0.174) 0.218 20.217 ( 0.181 0.220 0.264) 0.388 20.227 ( 0.084 -0.363 -0.061) 0.378 20.238 ( -0.605 0.235 0.251) 0.696 20.254 ( 0.135 -0.202 0.073) 0.254 20.260 ( -0.556 -0.300 -0.589) 0.864 20.278 ( -0.713 0.509 -0.435) 0.978 20.303 ( -1.169 -1.224 -0.271) 1.714 20.318 ( -1.523 -0.037 -0.323) 1.557 20.503 ( 3.004 0.670 0.646) 3.145 20.567 ( 0.669 0.775 0.798) 1.298 24.958 ( -0.006 -0.025 -0.022) 0.034 24.962 ( -0.116 -0.060 -0.064) 0.146 24.987 ( 0.196 0.097 0.102) 0.242 25.012 ( -0.685 -0.219 -0.226) 0.754 25.104 ( 0.350 0.187 0.231) 0.460 25.108 ( 0.205 -0.028 -0.070) 0.219 31.808 ( 0.564 -0.057 -0.035) 0.568 31.835 ( -0.073 0.708 0.278) 0.764 31.844 ( 0.092 0.184 0.654) 0.686 31.862 ( -0.546 -0.739 -0.413) 1.007 31.873 ( -0.084 -0.501 -0.970) 1.095 31.898 ( -1.167 -0.035 0.045) 1.168 42.015 ( -0.021 -0.860 -0.574) 1.034 42.059 ( -1.698 0.191 -0.090) 1.711 42.263 ( 4.113 0.512 0.465) 4.170 42.548 ( -5.783 -0.196 0.022) 5.786 42.582 ( -1.149 1.456 1.246) 2.234 42.683 ( -4.165 -4.154 -4.118) 7.181 43.272 ( 15.635 2.656 2.032) 15.989 43.454 ( 2.027 6.823 8.458) 11.055 43.669 ( 1.843 -6.248 -7.733) 10.111 43.982 ( -10.905 -2.023 -1.451) 11.186 44.542 ( 0.530 1.217 0.894) 1.600 44.553 ( 0.363 0.538 0.761) 1.000 ======================= Grid point 69 (12/24) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 13.945 0.000 0.000) 13.945 0.453 ( 14.490 0.000 0.000) 14.490 0.645 ( -0.952 -0.000 -0.000) 0.952 1.091 ( 8.256 0.000 0.000) 8.256 1.104 ( 18.275 0.000 0.000) 18.275 1.149 ( 7.804 0.000 0.000) 7.804 1.189 ( 6.285 0.000 0.000) 6.285 1.270 ( 15.604 0.000 0.000) 15.604 1.449 ( 9.879 0.000 0.000) 9.879 1.829 ( -10.770 -0.000 -0.000) 10.770 1.945 ( -2.767 -0.000 -0.000) 2.767 2.038 ( -1.284 -0.000 -0.000) 1.284 2.077 ( 1.279 0.000 0.000) 1.279 2.141 ( -2.936 -0.000 -0.000) 2.936 2.150 ( -5.069 -0.000 -0.000) 5.069 2.213 ( -3.220 -0.000 -0.000) 3.220 2.272 ( -2.414 -0.000 -0.000) 2.414 2.334 ( -0.231 -0.000 -0.000) 0.231 2.347 ( -2.153 -0.000 -0.000) 2.153 2.443 ( 3.049 0.000 0.000) 3.049 2.536 ( 5.826 0.000 0.000) 5.826 2.944 ( 9.611 0.000 0.000) 9.611 3.191 ( -4.188 -0.000 -0.000) 4.188 3.291 ( -4.662 -0.000 -0.000) 4.662 3.457 ( -1.577 -0.000 -0.000) 1.577 3.495 ( 3.737 0.000 0.000) 3.737 3.679 ( 4.902 0.000 0.000) 4.902 3.731 ( -0.323 -0.000 -0.000) 0.323 3.802 ( -2.089 -0.000 -0.000) 2.089 3.895 ( -0.117 -0.000 -0.000) 0.117 4.051 ( 1.497 0.000 0.000) 1.497 4.058 ( 5.052 0.000 0.000) 5.052 4.059 ( -0.816 -0.000 -0.000) 0.816 4.295 ( -10.556 -0.000 -0.000) 10.556 4.418 ( -3.925 -0.000 -0.000) 3.925 4.465 ( 1.112 0.000 0.000) 1.112 4.482 ( -3.916 -0.000 -0.000) 3.916 4.504 ( 1.474 0.000 0.000) 1.474 4.553 ( -6.277 -0.000 -0.000) 6.277 4.635 ( -3.514 -0.000 -0.000) 3.514 4.771 ( -2.243 -0.000 -0.000) 2.243 4.772 ( -0.882 -0.000 -0.000) 0.882 4.963 ( 2.893 0.000 0.000) 2.893 5.109 ( 2.833 0.000 0.000) 2.833 5.132 ( 2.399 0.000 0.000) 2.399 5.236 ( -2.942 -0.000 -0.000) 2.942 5.387 ( 2.010 0.000 0.000) 2.010 5.496 ( -4.430 -0.000 -0.000) 4.430 5.801 ( -0.745 -0.000 -0.000) 0.745 6.013 ( -4.931 -0.000 -0.000) 4.931 6.083 ( -2.643 -0.000 -0.000) 2.643 6.175 ( 3.422 0.000 0.000) 3.422 6.224 ( 4.379 0.000 0.000) 4.379 6.795 ( 4.542 0.000 0.000) 4.542 6.915 ( 0.287 0.000 0.000) 0.287 6.927 ( 0.765 0.000 0.000) 0.765 7.156 ( -3.127 -0.000 -0.000) 3.127 7.268 ( 0.613 0.000 0.000) 0.613 7.356 ( 1.644 0.000 0.000) 1.644 7.965 ( -7.858 -0.000 -0.000) 7.858 20.167 ( -1.561 -0.000 -0.000) 1.561 20.202 ( 0.087 0.000 0.000) 0.087 20.210 ( -1.492 -0.000 -0.000) 1.492 20.239 ( -0.167 -0.000 -0.000) 0.167 20.263 ( -0.558 -0.000 -0.000) 0.558 20.271 ( -0.482 -0.000 -0.000) 0.482 20.306 ( 0.436 0.000 0.000) 0.436 20.313 ( -1.058 -0.000 -0.000) 1.058 20.339 ( 0.506 0.000 0.000) 0.506 20.356 ( -0.227 -0.000 -0.000) 0.227 20.403 ( 2.181 0.000 0.000) 2.181 20.416 ( 3.136 0.000 0.000) 3.136 24.963 ( -0.245 -0.000 -0.000) 0.245 24.967 ( -0.148 -0.000 -0.000) 0.148 24.987 ( 0.322 0.000 0.000) 0.322 25.042 ( -0.397 -0.000 -0.000) 0.397 25.081 ( 0.761 0.000 0.000) 0.761 25.099 ( -0.486 -0.000 -0.000) 0.486 31.808 ( -0.251 -0.000 -0.000) 0.251 31.811 ( -0.154 -0.000 -0.000) 0.154 31.830 ( 1.143 0.000 0.000) 1.143 31.896 ( -1.237 -0.000 -0.000) 1.237 31.924 ( 0.031 0.000 0.000) 0.031 31.928 ( -0.166 -0.000 -0.000) 0.166 42.116 ( -5.177 -0.000 -0.000) 5.177 42.138 ( -2.481 -0.000 -0.000) 2.481 42.245 ( 0.242 0.000 0.000) 0.242 42.393 ( 6.463 0.000 0.000) 6.463 42.802 ( 6.956 0.000 0.000) 6.956 42.824 ( -2.223 -0.000 -0.000) 2.223 42.941 ( 1.654 0.000 0.000) 1.654 43.103 ( -8.522 -0.000 -0.000) 8.522 43.898 ( -13.602 -0.000 -0.000) 13.602 44.335 ( 7.389 0.000 0.000) 7.389 44.377 ( 5.035 0.000 0.000) 5.035 44.448 ( 2.326 0.000 0.000) 2.326 ======================= Grid point 72 (13/24) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 5.145 5.145 -5.145) 8.911 1.225 ( 1.071 1.071 -1.071) 1.855 1.356 ( 6.272 6.272 -6.272) 10.864 1.434 ( 1.500 1.500 -1.500) 2.598 1.479 ( -0.774 -0.774 0.774) 1.340 1.536 ( -0.663 -0.663 0.663) 1.149 1.622 ( 3.916 3.916 -3.916) 6.783 1.656 ( 3.942 3.942 -3.942) 6.827 1.696 ( 0.137 0.137 -0.137) 0.237 1.732 ( 0.424 0.424 -0.424) 0.734 1.758 ( -1.365 -1.365 1.365) 2.364 1.782 ( -2.876 -2.876 2.876) 4.981 1.872 ( -0.251 -0.251 0.251) 0.435 1.880 ( -2.666 -2.666 2.666) 4.617 2.126 ( 2.497 2.497 -2.497) 4.326 2.208 ( 0.702 0.702 -0.702) 1.216 2.242 ( -3.932 -3.932 3.932) 6.811 2.271 ( -0.808 -0.808 0.808) 1.400 2.626 ( 5.168 5.168 -5.168) 8.952 2.701 ( 0.843 0.843 -0.843) 1.460 2.846 ( -1.262 -1.262 1.262) 2.185 2.853 ( -2.947 -2.947 2.947) 5.104 3.360 ( 4.949 4.949 -4.949) 8.572 3.494 ( -1.696 -1.696 1.696) 2.937 3.544 ( 2.380 2.380 -2.380) 4.122 3.559 ( 5.147 5.147 -5.147) 8.914 3.630 ( -0.057 -0.057 0.057) 0.099 3.672 ( -2.221 -2.221 2.221) 3.847 3.675 ( 1.595 1.595 -1.595) 2.763 3.817 ( 0.466 0.466 -0.466) 0.807 3.885 ( 0.427 0.427 -0.427) 0.740 3.907 ( -1.858 -1.858 1.858) 3.218 4.088 ( -2.777 -2.777 2.777) 4.810 4.110 ( 0.458 0.458 -0.458) 0.793 4.120 ( -4.239 -4.239 4.239) 7.341 4.173 ( -4.336 -4.336 4.336) 7.511 4.388 ( -0.307 -0.307 0.307) 0.532 4.411 ( -0.935 -0.935 0.935) 1.620 4.563 ( 0.032 0.032 -0.032) 0.055 4.613 ( -1.484 -1.484 1.484) 2.571 4.832 ( 3.123 3.123 -3.123) 5.409 4.912 ( 0.365 0.365 -0.365) 0.632 4.965 ( 1.491 1.491 -1.491) 2.583 5.036 ( -2.194 -2.194 2.194) 3.800 5.093 ( 0.817 0.817 -0.817) 1.415 5.134 ( -0.490 -0.490 0.490) 0.848 5.501 ( 2.952 2.952 -2.952) 5.114 5.620 ( -2.409 -2.409 2.409) 4.172 5.880 ( 2.171 2.171 -2.171) 3.760 5.960 ( 0.907 0.907 -0.907) 1.571 6.006 ( 4.441 4.441 -4.441) 7.692 6.146 ( -2.784 -2.784 2.784) 4.822 6.224 ( -0.736 -0.736 0.736) 1.275 6.410 ( -6.714 -6.714 6.714) 11.629 7.137 ( 2.489 2.489 -2.489) 4.311 7.183 ( 1.244 1.244 -1.244) 2.154 7.304 ( 2.389 2.389 -2.389) 4.137 7.348 ( 0.288 0.288 -0.288) 0.498 7.406 ( -1.588 -1.588 1.588) 2.751 7.411 ( -1.886 -1.886 1.886) 3.267 20.150 ( 0.046 0.046 -0.046) 0.080 20.163 ( -0.417 -0.417 0.417) 0.722 20.223 ( 0.203 0.203 -0.203) 0.351 20.223 ( 0.120 0.120 -0.120) 0.207 20.240 ( -0.234 -0.234 0.234) 0.405 20.242 ( -0.066 -0.066 0.066) 0.114 20.265 ( 0.279 0.279 -0.279) 0.484 20.276 ( 0.138 0.138 -0.138) 0.239 20.280 ( -0.479 -0.479 0.479) 0.829 20.304 ( -1.211 -1.211 1.211) 2.097 20.533 ( 1.663 1.663 -1.663) 2.880 20.575 ( -0.351 -0.351 0.351) 0.608 24.958 ( 0.032 0.032 -0.032) 0.056 24.960 ( -0.059 -0.059 0.059) 0.102 24.991 ( 0.142 0.142 -0.142) 0.245 25.003 ( -0.376 -0.376 0.376) 0.651 25.108 ( 0.209 0.209 -0.209) 0.362 25.110 ( 0.038 0.038 -0.038) 0.066 31.814 ( 0.451 0.451 -0.451) 0.781 31.837 ( -0.454 -0.454 0.454) 0.787 31.845 ( 0.345 0.345 -0.345) 0.598 31.859 ( -0.487 -0.487 0.487) 0.843 31.865 ( 0.245 0.245 -0.245) 0.425 31.888 ( -0.662 -0.662 0.662) 1.147 42.008 ( 0.643 0.643 -0.643) 1.114 42.047 ( -1.333 -1.333 1.333) 2.309 42.315 ( 3.298 3.298 -3.298) 5.712 42.480 ( -4.243 -4.243 4.243) 7.350 42.593 ( -0.242 -0.242 0.242) 0.420 42.619 ( -1.280 -1.280 1.280) 2.216 43.477 ( 4.352 4.352 -4.352) 7.538 43.527 ( 8.038 8.038 -8.038) 13.922 43.570 ( 0.960 0.960 -0.960) 1.663 43.876 ( -9.036 -9.036 9.036) 15.650 44.557 ( -0.423 -0.423 0.423) 0.733 44.558 ( -0.158 -0.158 0.158) 0.274 ======================= Grid point 77 (14/24) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 9.926 -7.148 0.000) 12.232 0.714 ( 3.768 -7.442 0.000) 8.342 0.819 ( 6.733 -20.389 0.000) 21.472 1.180 ( -0.793 0.575 -0.000) 0.979 1.232 ( 6.985 -3.855 0.000) 7.979 1.281 ( 5.521 -5.715 0.000) 7.946 1.298 ( 3.666 -5.326 0.000) 6.466 1.558 ( 3.088 -1.592 0.000) 3.474 1.639 ( 17.981 -4.044 0.000) 18.430 1.691 ( -4.727 1.031 -0.000) 4.838 1.860 ( -6.418 1.149 -0.000) 6.520 1.970 ( -4.030 5.140 -0.000) 6.532 2.014 ( -5.452 4.161 -0.000) 6.858 2.066 ( -2.886 2.328 -0.000) 3.708 2.131 ( -0.390 1.611 -0.000) 1.658 2.198 ( -1.910 -5.103 0.000) 5.448 2.246 ( 0.434 2.505 -0.000) 2.543 2.338 ( -1.885 -4.721 0.000) 5.084 2.357 ( -0.999 -3.094 0.000) 3.252 2.475 ( 1.742 -0.992 0.000) 2.005 2.667 ( 9.544 -1.945 0.000) 9.740 3.078 ( 1.893 0.832 0.000) 2.068 3.127 ( 3.111 -1.005 0.000) 3.269 3.229 ( -5.175 -0.955 -0.000) 5.262 3.429 ( -1.531 0.098 -0.000) 1.534 3.563 ( 4.404 -0.321 0.000) 4.416 3.691 ( 0.098 2.820 -0.000) 2.822 3.732 ( 0.089 1.546 -0.000) 1.549 3.794 ( 0.998 0.321 0.000) 1.048 3.864 ( -1.640 1.053 -0.000) 1.949 3.963 ( -10.916 1.325 -0.000) 10.996 4.068 ( -0.113 -0.760 0.000) 0.769 4.156 ( 7.255 0.711 0.000) 7.290 4.189 ( -1.982 0.939 -0.000) 2.193 4.338 ( -3.434 2.991 -0.000) 4.554 4.401 ( -2.685 2.236 -0.000) 3.495 4.466 ( -1.336 -1.162 -0.000) 1.771 4.483 ( -1.023 2.523 -0.000) 2.722 4.536 ( 0.937 -0.134 0.000) 0.947 4.624 ( -0.317 -1.962 0.000) 1.987 4.732 ( -1.126 0.033 -0.000) 1.127 4.785 ( -1.045 -2.880 0.000) 3.064 4.978 ( -0.238 0.123 -0.000) 0.268 5.077 ( 1.091 5.365 -0.000) 5.475 5.138 ( -0.543 1.045 -0.000) 1.178 5.230 ( -1.033 -0.883 -0.000) 1.360 5.399 ( -0.762 -0.100 -0.000) 0.768 5.489 ( -4.286 -6.741 0.000) 7.988 5.790 ( -1.379 -1.000 -0.000) 1.704 5.940 ( -2.348 4.117 -0.000) 4.739 6.074 ( 1.713 -0.116 0.000) 1.716 6.156 ( 4.711 4.292 0.000) 6.373 6.363 ( 4.927 -2.935 0.000) 5.735 6.764 ( 2.069 6.574 -0.000) 6.892 6.922 ( -0.349 -0.407 0.000) 0.536 6.992 ( -1.318 -5.776 0.000) 5.925 7.149 ( -0.594 -3.696 0.000) 3.744 7.278 ( 0.729 -0.379 0.000) 0.821 7.369 ( -0.041 -0.085 0.000) 0.094 7.808 ( -9.277 3.836 -0.000) 10.039 20.155 ( -0.797 -0.598 -0.000) 0.996 20.178 ( 0.054 1.524 -0.000) 1.525 20.213 ( -0.287 -0.628 0.000) 0.691 20.232 ( 0.141 1.106 -0.000) 1.115 20.250 ( 0.041 0.454 -0.000) 0.456 20.260 ( -0.861 0.399 -0.000) 0.949 20.300 ( -0.607 0.355 -0.000) 0.704 20.315 ( -0.214 -0.483 0.000) 0.529 20.332 ( 0.193 0.583 -0.000) 0.614 20.366 ( 0.434 -0.107 0.000) 0.447 20.410 ( 0.855 0.393 0.000) 0.941 20.486 ( 2.284 -2.471 0.000) 3.365 24.959 ( -0.179 0.015 -0.000) 0.179 24.965 ( -0.212 0.001 -0.000) 0.212 24.990 ( 0.476 0.301 0.000) 0.563 25.035 ( -0.170 0.317 -0.000) 0.359 25.087 ( 0.019 -0.010 0.000) 0.021 25.099 ( -0.104 -0.525 0.000) 0.535 31.803 ( -0.218 0.151 -0.000) 0.265 31.814 ( -0.117 -0.620 0.000) 0.631 31.847 ( 1.524 0.352 0.000) 1.565 31.873 ( -1.586 0.160 -0.000) 1.594 31.919 ( 0.017 0.889 -0.000) 0.889 31.923 ( 0.202 0.331 -0.000) 0.388 42.029 ( -1.797 2.174 -0.000) 2.821 42.138 ( -2.083 -1.946 -0.000) 2.851 42.219 ( -0.178 2.927 -0.000) 2.933 42.503 ( 6.154 -1.837 0.000) 6.423 42.776 ( 0.599 1.279 -0.000) 1.412 42.878 ( 1.705 0.682 0.000) 1.836 42.951 ( -6.906 4.194 -0.000) 8.079 43.061 ( 0.720 -11.415 0.000) 11.438 43.704 ( -15.024 -1.896 -0.000) 15.143 44.316 ( 3.835 8.272 -0.000) 9.118 44.489 ( 5.767 -1.932 0.000) 6.083 44.526 ( 4.560 -1.254 0.000) 4.729 ======================= Grid point 78 (15/24) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 9.715 0.000 2.476) 10.025 0.678 ( 0.945 -0.000 12.657) 12.692 0.782 ( 8.919 -0.000 15.882) 18.215 1.216 ( 2.963 -0.000 4.985) 5.799 1.243 ( 3.051 0.000 2.364) 3.859 1.252 ( 4.055 0.000 3.587) 5.414 1.296 ( 4.675 -0.000 5.127) 6.938 1.569 ( 3.692 0.000 2.629) 4.532 1.633 ( 18.673 0.000 3.420) 18.984 1.715 ( -5.283 -0.000 2.469) 5.832 1.858 ( -7.389 -0.000 -1.986) 7.651 1.967 ( -3.477 0.000 -5.552) 6.551 2.023 ( -2.935 0.000 -5.145) 5.923 2.049 ( -2.496 -0.000 -2.450) 3.498 2.122 ( -1.443 0.000 -1.676) 2.212 2.153 ( -2.975 -0.000 -0.230) 2.984 2.258 ( 0.188 -0.000 1.695) 1.706 2.356 ( -1.830 -0.000 4.843) 5.177 2.375 ( -1.926 -0.000 4.899) 5.264 2.485 ( 2.644 0.000 1.008) 2.830 2.650 ( 9.728 0.000 0.291) 9.732 3.070 ( 0.390 0.000 -2.241) 2.275 3.117 ( 4.152 0.000 0.680) 4.208 3.245 ( -6.398 -0.000 2.466) 6.857 3.446 ( -1.159 -0.000 1.786) 2.129 3.561 ( 5.745 0.000 -0.434) 5.761 3.707 ( -1.857 -0.000 -0.648) 1.967 3.729 ( 2.435 0.000 -1.656) 2.945 3.792 ( 0.816 0.000 -0.670) 1.055 3.869 ( -2.466 -0.000 -0.883) 2.619 3.987 ( -9.440 -0.000 1.623) 9.578 4.050 ( -0.324 0.000 -0.708) 0.778 4.131 ( 5.936 0.000 -3.361) 6.822 4.203 ( -2.225 -0.000 0.721) 2.339 4.275 ( -4.004 0.000 -8.650) 9.532 4.427 ( -1.166 -0.000 -0.403) 1.234 4.460 ( -3.107 -0.000 -1.656) 3.521 4.495 ( 0.783 0.000 0.777) 1.103 4.558 ( 0.837 -0.000 1.684) 1.881 4.611 ( 0.318 -0.000 0.959) 1.010 4.728 ( -1.027 -0.000 0.720) 1.255 4.813 ( -2.385 -0.000 5.053) 5.587 4.958 ( 0.339 0.000 -2.109) 2.136 5.083 ( 1.422 0.000 -7.020) 7.163 5.155 ( 0.889 0.000 0.346) 0.954 5.195 ( -2.981 -0.000 0.065) 2.982 5.379 ( -1.212 -0.000 -0.406) 1.278 5.532 ( -4.025 -0.000 9.142) 9.989 5.764 ( -2.203 -0.000 -2.103) 3.045 5.981 ( 0.611 -0.000 1.097) 1.256 6.044 ( 0.389 0.000 -3.267) 3.290 6.221 ( 3.299 0.000 -1.230) 3.521 6.277 ( 5.441 0.000 -2.556) 6.012 6.754 ( 1.473 0.000 -5.504) 5.698 6.929 ( -0.248 -0.000 -0.136) 0.283 7.030 ( -0.754 -0.000 7.930) 7.965 7.143 ( -0.111 -0.000 3.821) 3.823 7.282 ( 0.766 0.000 0.613) 0.982 7.373 ( 0.239 -0.000 0.670) 0.711 7.795 ( -9.795 -0.000 -5.273) 11.124 20.151 ( -0.679 -0.000 0.056) 0.682 20.182 ( -0.577 0.000 -1.027) 1.178 20.214 ( 0.585 0.000 0.465) 0.747 20.236 ( 0.176 0.000 -0.250) 0.306 20.259 ( -0.895 -0.000 0.391) 0.976 20.266 ( -0.377 -0.000 0.135) 0.400 20.289 ( -0.696 0.000 -1.476) 1.632 20.294 ( 0.447 0.000 -1.705) 1.762 20.341 ( -0.005 0.000 -0.101) 0.101 20.358 ( -0.174 -0.000 0.628) 0.652 20.422 ( 1.226 0.000 -0.346) 1.274 20.485 ( 2.203 -0.000 2.703) 3.488 24.959 ( -0.180 -0.000 0.006) 0.180 24.964 ( -0.206 -0.000 -0.036) 0.209 24.991 ( 0.479 0.000 -0.253) 0.542 25.034 ( -0.181 0.000 -0.395) 0.434 25.091 ( 0.199 0.000 0.152) 0.251 25.095 ( -0.282 -0.000 0.427) 0.512 31.805 ( -0.250 -0.000 -0.118) 0.277 31.810 ( -0.081 -0.000 0.366) 0.375 31.850 ( 1.638 0.000 -0.018) 1.638 31.874 ( -1.696 -0.000 0.077) 1.698 31.915 ( -0.031 0.000 -1.381) 1.381 31.925 ( 0.244 0.000 -0.186) 0.307 42.056 ( -2.815 -0.000 -0.245) 2.825 42.108 ( -0.413 0.000 -0.607) 0.734 42.215 ( -0.423 0.000 -2.707) 2.739 42.528 ( 5.449 0.000 3.579) 6.519 42.746 ( 1.749 0.000 -3.099) 3.558 42.854 ( -0.127 0.000 -1.301) 1.307 42.956 ( -6.537 -0.000 -3.694) 7.508 43.107 ( 1.972 -0.000 13.524) 13.668 43.681 ( -15.382 -0.000 -0.706) 15.398 44.359 ( 3.264 0.000 -6.064) 6.886 44.460 ( 4.971 0.000 0.977) 5.066 44.523 ( 5.644 0.000 1.101) 5.751 ======================= Grid point 85 (16/24) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 4.041 -4.643 0.000) 6.155 0.842 ( -0.951 -4.841 0.000) 4.934 1.124 ( -4.993 -12.186 0.000) 13.169 1.151 ( -2.075 -5.998 0.000) 6.347 1.386 ( 5.005 -5.524 0.000) 7.454 1.411 ( 2.663 -8.444 0.000) 8.854 1.444 ( 0.035 -5.544 0.000) 5.544 1.516 ( -6.690 0.320 -0.000) 6.698 1.670 ( -5.375 1.089 -0.000) 5.485 1.743 ( -1.374 -1.149 -0.000) 1.791 1.799 ( -5.035 0.922 -0.000) 5.119 1.830 ( 1.691 4.782 -0.000) 5.072 1.947 ( 2.559 3.278 -0.000) 4.159 2.039 ( 3.255 -0.745 0.000) 3.340 2.097 ( -1.655 1.138 -0.000) 2.009 2.196 ( -1.935 3.614 -0.000) 4.099 2.243 ( 3.544 -0.575 0.000) 3.590 2.326 ( -2.665 -0.984 -0.000) 2.840 2.421 ( -1.774 -4.531 0.000) 4.866 2.541 ( 0.600 -4.226 0.000) 4.268 2.834 ( 8.196 -2.243 0.000) 8.497 2.998 ( -3.216 5.236 -0.000) 6.145 3.149 ( -7.410 -4.755 -0.000) 8.804 3.278 ( 5.661 -0.638 0.000) 5.697 3.449 ( 1.625 -3.764 0.000) 4.100 3.605 ( -1.577 -0.556 -0.000) 1.672 3.626 ( -0.476 5.529 -0.000) 5.549 3.685 ( -0.604 -0.745 0.000) 0.959 3.797 ( -4.147 1.369 -0.000) 4.367 3.808 ( -0.481 -1.543 0.000) 1.616 3.870 ( 0.609 -0.632 0.000) 0.878 4.064 ( 1.609 3.085 -0.000) 3.480 4.143 ( -2.562 0.916 -0.000) 2.721 4.199 ( 0.549 4.996 -0.000) 5.026 4.267 ( -0.834 -0.015 -0.000) 0.834 4.375 ( 3.009 1.846 0.000) 3.530 4.419 ( -1.540 2.406 -0.000) 2.857 4.486 ( -0.625 -3.354 0.000) 3.412 4.550 ( 2.478 2.331 0.000) 3.403 4.656 ( 2.182 -0.372 0.000) 2.213 4.754 ( 1.502 -1.996 0.000) 2.499 4.823 ( -0.243 -2.934 0.000) 2.944 4.945 ( -3.966 0.046 -0.000) 3.966 5.059 ( 3.272 1.186 0.000) 3.480 5.081 ( -2.366 3.026 -0.000) 3.842 5.216 ( -0.265 1.397 -0.000) 1.422 5.383 ( -1.647 -0.429 -0.000) 1.702 5.535 ( -5.137 -8.628 0.000) 10.042 5.783 ( -0.931 2.180 -0.000) 2.370 5.854 ( -0.151 1.204 -0.000) 1.213 6.118 ( 4.759 1.780 0.000) 5.081 6.188 ( 4.978 1.901 0.000) 5.328 6.392 ( 3.996 8.010 -0.000) 8.951 6.720 ( -0.380 0.775 -0.000) 0.863 6.918 ( -0.891 -0.610 -0.000) 1.080 7.040 ( -2.172 -4.624 0.000) 5.109 7.227 ( -1.218 -6.843 0.000) 6.951 7.307 ( 0.196 -2.253 0.000) 2.262 7.369 ( 1.265 -0.681 0.000) 1.437 7.617 ( -7.210 5.341 -0.000) 8.973 20.156 ( -0.155 -0.157 0.000) 0.221 20.166 ( 0.843 1.190 -0.000) 1.459 20.216 ( 0.059 -0.236 0.000) 0.244 20.224 ( 0.420 0.088 0.000) 0.429 20.244 ( -0.631 0.032 -0.000) 0.632 20.251 ( 0.421 0.209 0.000) 0.470 20.283 ( -0.021 1.196 -0.000) 1.197 20.306 ( -1.137 0.163 -0.000) 1.149 20.336 ( 0.324 -0.116 0.000) 0.344 20.366 ( 1.153 1.355 -0.000) 1.779 20.421 ( -0.394 -1.229 0.000) 1.290 20.536 ( 0.426 -1.492 0.000) 1.552 24.958 ( -0.060 -0.025 -0.000) 0.065 24.962 ( -0.189 -0.045 -0.000) 0.195 24.992 ( 0.544 0.431 0.000) 0.695 25.029 ( 0.035 0.331 -0.000) 0.333 25.087 ( -0.400 -0.515 0.000) 0.653 25.104 ( 0.014 -0.113 0.000) 0.114 31.799 ( -0.049 0.088 -0.000) 0.101 31.823 ( -0.217 -0.795 0.000) 0.824 31.846 ( -1.105 -0.105 -0.000) 1.110 31.869 ( 1.707 0.456 0.000) 1.767 31.902 ( 0.013 1.507 -0.000) 1.507 31.923 ( 0.318 0.196 0.000) 0.373 42.004 ( 0.317 0.145 0.000) 0.349 42.132 ( 0.256 1.099 -0.000) 1.128 42.179 ( -1.128 0.792 -0.000) 1.379 42.608 ( 4.531 -1.407 0.000) 4.745 42.745 ( -1.781 2.579 -0.000) 3.134 42.832 ( -0.572 2.486 -0.000) 2.551 42.886 ( -0.591 0.222 -0.000) 0.631 43.242 ( -1.360 -14.351 0.000) 14.415 43.522 ( -14.543 -2.043 -0.000) 14.686 44.276 ( 6.473 6.981 -0.000) 9.521 44.556 ( 1.792 0.364 0.000) 1.828 44.590 ( 4.107 1.445 0.000) 4.354 ======================= Grid point 86 (17/24) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.541 -7.477 6.067) 9.643 0.874 ( 1.736 -8.399 8.048) 11.762 0.914 ( 2.644 -9.391 6.940) 11.973 1.182 ( -3.730 0.172 5.252) 6.444 1.307 ( -0.264 -5.382 2.152) 5.802 1.355 ( 4.211 -4.741 3.065) 7.043 1.398 ( 2.960 -4.918 5.430) 7.901 1.560 ( -4.162 -0.066 4.655) 6.245 1.668 ( -3.891 -0.210 -1.101) 4.049 1.713 ( -6.092 -1.144 -0.610) 6.228 1.804 ( -3.547 1.389 -1.266) 4.014 1.897 ( 1.469 5.610 -1.848) 6.086 1.971 ( -0.044 0.489 -3.034) 3.074 2.044 ( 2.775 0.894 -0.178) 2.921 2.106 ( -0.679 1.924 -2.108) 2.934 2.145 ( 1.027 -2.476 -1.881) 3.275 2.289 ( 1.560 -1.272 2.807) 3.454 2.339 ( -2.758 -1.163 3.914) 4.927 2.380 ( -1.271 -4.279 2.024) 4.901 2.502 ( -1.141 -1.327 3.251) 3.692 2.807 ( 9.452 -1.391 0.200) 9.556 3.025 ( -2.686 1.414 -2.623) 4.011 3.124 ( -6.071 -1.365 1.706) 6.453 3.268 ( 7.012 -1.520 0.540) 7.195 3.430 ( -0.816 -0.679 2.466) 2.685 3.611 ( 0.690 2.031 -0.855) 2.309 3.663 ( -2.206 1.943 -4.089) 5.036 3.704 ( -2.001 0.797 1.699) 2.743 3.781 ( -3.843 1.150 -1.610) 4.322 3.814 ( -0.832 1.349 0.274) 1.609 3.892 ( -1.521 0.472 2.159) 2.683 4.064 ( 0.888 -1.173 -0.253) 1.493 4.140 ( -2.294 1.317 -3.596) 4.464 4.225 ( 4.180 2.019 -2.278) 5.171 4.238 ( -1.032 -0.280 -4.232) 4.365 4.395 ( -1.269 0.390 0.298) 1.361 4.437 ( -1.229 -0.915 -0.101) 1.535 4.482 ( -0.547 3.239 0.884) 3.402 4.578 ( 4.049 1.026 -0.505) 4.207 4.661 ( 3.814 -1.850 1.045) 4.366 4.722 ( -0.839 -0.163 1.000) 1.315 4.800 ( -0.391 -2.004 2.501) 3.229 4.938 ( -2.971 0.652 -1.460) 3.374 5.073 ( 1.617 1.570 -1.972) 2.995 5.135 ( -1.367 2.015 1.103) 2.673 5.196 ( 0.026 -1.032 -2.975) 3.149 5.370 ( -2.245 -1.566 0.470) 2.777 5.486 ( -5.349 -3.649 6.288) 9.026 5.765 ( 0.708 -1.599 -1.301) 2.180 5.932 ( -1.425 4.409 -0.518) 4.662 6.086 ( 4.814 3.255 -3.837) 6.964 6.239 ( 6.869 2.450 -0.138) 7.295 6.414 ( 5.047 -3.221 -2.988) 6.692 6.714 ( -0.772 4.496 -4.229) 6.220 6.945 ( -1.890 -2.619 1.486) 3.555 7.007 ( -3.040 -1.993 6.030) 7.041 7.163 ( -0.503 -2.756 2.891) 4.026 7.297 ( 0.491 -0.873 1.017) 1.427 7.375 ( 0.379 -0.180 1.518) 1.575 7.640 ( -8.610 2.290 -4.361) 9.919 20.151 ( 0.032 -0.643 0.325) 0.722 20.177 ( 0.537 0.651 -0.802) 1.164 20.220 ( -0.033 0.035 1.004) 1.005 20.232 ( 0.091 0.802 -0.339) 0.876 20.243 ( -0.668 0.068 -0.215) 0.706 20.259 ( 0.472 0.664 0.317) 0.874 20.281 ( -0.234 0.244 -1.400) 1.441 20.302 ( 0.312 0.168 -1.812) 1.846 20.328 ( 0.183 0.887 -0.248) 0.939 20.370 ( 0.442 -0.238 -0.278) 0.574 20.425 ( -0.204 -0.051 0.942) 0.965 20.524 ( 0.640 -1.877 1.796) 2.676 24.957 ( -0.087 -0.006 0.023) 0.090 24.961 ( -0.202 -0.013 -0.011) 0.203 24.996 ( 0.610 0.286 -0.238) 0.715 25.030 ( 0.028 0.331 -0.421) 0.537 25.085 ( -0.617 -0.275 0.457) 0.816 25.102 ( 0.181 -0.267 0.134) 0.349 31.802 ( -0.120 0.064 0.042) 0.142 31.814 ( 0.006 -0.555 0.264) 0.615 31.848 ( -1.502 0.185 0.079) 1.515 31.874 ( 1.813 0.316 -0.080) 1.842 31.912 ( 0.095 0.539 -1.072) 1.204 31.924 ( 0.314 0.562 -0.341) 0.728 42.017 ( -0.017 1.496 -0.234) 1.514 42.120 ( 0.288 -0.806 -0.237) 0.888 42.197 ( -1.207 0.607 -1.093) 1.738 42.600 ( 4.395 -0.044 1.051) 4.520 42.722 ( 1.531 3.081 -4.007) 5.282 42.826 ( -3.777 3.876 -4.118) 6.800 42.962 ( -0.518 -7.678 4.605) 8.968 43.141 ( -1.086 -4.353 10.375) 11.304 43.480 ( -15.804 -3.332 0.274) 16.153 44.344 ( 5.207 7.129 -5.069) 10.179 44.549 ( 3.280 -1.694 0.121) 3.694 44.599 ( 4.666 0.524 -0.470) 4.719 ======================= Grid point 87 (18/24) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 3.274 -0.000 5.112) 6.071 0.819 ( 0.408 -0.000 5.885) 5.899 1.093 ( -2.578 -0.000 14.729) 14.953 1.216 ( -4.656 -0.000 0.829) 4.729 1.344 ( 1.485 -0.000 7.741) 7.882 1.388 ( 4.558 -0.000 5.998) 7.533 1.466 ( 2.542 -0.000 8.363) 8.741 1.581 ( -3.144 -0.000 -1.369) 3.430 1.633 ( -11.108 -0.000 -3.276) 11.581 1.728 ( -1.599 -0.000 2.561) 3.019 1.812 ( -4.556 -0.000 0.578) 4.592 1.875 ( 1.632 0.000 -5.831) 6.055 1.937 ( 1.357 0.000 -2.026) 2.438 2.044 ( 1.791 0.000 0.458) 1.849 2.064 ( 4.720 0.000 -3.296) 5.757 2.132 ( -0.207 -0.000 0.168) 0.266 2.299 ( -0.374 -0.000 2.516) 2.543 2.340 ( -3.457 -0.000 -2.683) 4.376 2.418 ( -2.720 -0.000 5.790) 6.397 2.550 ( 1.462 -0.000 2.200) 2.642 2.816 ( 9.441 0.000 2.794) 9.845 2.980 ( -2.358 0.000 -4.475) 5.058 3.151 ( -6.723 -0.000 3.901) 7.773 3.271 ( 4.459 0.000 1.977) 4.877 3.478 ( 0.350 -0.000 3.371) 3.389 3.582 ( 0.255 0.000 -4.160) 4.168 3.642 ( -4.270 -0.000 -0.440) 4.292 3.742 ( -0.593 -0.000 1.101) 1.251 3.748 ( -2.098 0.000 -2.354) 3.154 3.837 ( -1.600 -0.000 0.599) 1.709 3.923 ( -2.673 -0.000 0.061) 2.674 4.051 ( 3.027 0.000 -7.585) 8.166 4.080 ( 0.450 -0.000 2.739) 2.776 4.174 ( 0.186 0.000 -2.483) 2.490 4.238 ( 3.083 0.000 0.857) 3.200 4.389 ( -0.157 0.000 -1.526) 1.534 4.424 ( -0.844 0.000 -1.758) 1.951 4.513 ( 0.251 0.000 0.248) 0.353 4.555 ( 0.653 0.000 -2.517) 2.600 4.658 ( 2.039 0.000 0.856) 2.211 4.767 ( 1.225 -0.000 2.680) 2.947 4.836 ( -2.670 -0.000 2.799) 3.868 4.930 ( -2.070 -0.000 -0.020) 2.071 5.026 ( 3.294 0.000 -3.624) 4.897 5.119 ( -1.942 0.000 -2.754) 3.370 5.190 ( 0.464 -0.000 1.034) 1.134 5.371 ( -0.842 -0.000 1.182) 1.451 5.571 ( -8.052 -0.000 7.685) 11.131 5.728 ( 2.489 0.000 -1.451) 2.881 5.916 ( -4.754 -0.000 -2.392) 5.322 6.107 ( 8.253 0.000 -2.556) 8.640 6.224 ( 2.355 0.000 -3.868) 4.528 6.317 ( 7.095 0.000 -3.246) 7.802 6.720 ( -0.122 0.000 -0.798) 0.808 6.920 ( -0.844 -0.000 0.230) 0.875 7.061 ( -3.118 -0.000 2.717) 4.136 7.243 ( -2.201 -0.000 7.169) 7.499 7.300 ( 0.372 -0.000 0.796) 0.878 7.407 ( 1.115 -0.000 2.761) 2.977 7.575 ( -6.531 -0.000 -5.929) 8.820 20.150 ( 0.303 0.000 0.187) 0.356 20.167 ( 0.421 0.000 -0.922) 1.014 20.226 ( 0.507 0.000 -0.642) 0.818 20.235 ( 0.067 0.000 -0.187) 0.198 20.242 ( -1.679 -0.000 0.313) 1.708 20.259 ( -0.172 0.000 -0.981) 0.996 20.270 ( 1.033 0.000 -0.536) 1.164 20.289 ( 0.231 -0.000 0.416) 0.476 20.339 ( -0.111 -0.000 -0.031) 0.116 20.364 ( 0.627 0.000 -0.423) 0.757 20.428 ( -0.261 -0.000 0.200) 0.329 20.536 ( 0.343 -0.000 1.603) 1.640 24.958 ( -0.073 -0.000 0.016) 0.075 24.961 ( -0.166 -0.000 0.056) 0.175 24.993 ( 0.513 0.000 -0.460) 0.689 25.028 ( 0.082 0.000 -0.266) 0.279 25.090 ( -0.634 -0.000 0.423) 0.763 25.102 ( 0.221 0.000 0.167) 0.277 31.800 ( -0.097 0.000 -0.149) 0.178 31.818 ( 0.026 -0.000 0.789) 0.790 31.852 ( -1.541 -0.000 0.174) 1.551 31.875 ( 1.782 0.000 -0.227) 1.797 31.893 ( 0.274 0.000 -1.659) 1.682 31.925 ( 0.220 0.000 -0.276) 0.353 42.022 ( -1.164 -0.000 -0.760) 1.390 42.113 ( 2.173 0.000 -0.775) 2.307 42.177 ( -1.299 -0.000 -0.329) 1.340 42.614 ( 3.263 0.000 0.523) 3.305 42.765 ( -1.843 -0.000 -1.839) 2.603 42.796 ( 1.706 0.000 -1.230) 2.103 42.878 ( -0.974 -0.000 0.179) 0.990 43.318 ( -1.595 -0.000 14.249) 14.338 43.459 ( -14.228 -0.000 0.542) 14.238 44.303 ( 4.358 0.000 -8.146) 9.238 44.536 ( 3.410 0.000 0.510) 3.448 44.592 ( 3.688 0.000 -1.239) 3.890 ======================= Grid point 92 (19/24) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -6.384 -5.069 4.120) 9.134 0.910 ( -2.156 -2.782 10.024) 10.624 1.025 ( -9.280 -7.739 3.051) 12.463 1.189 ( -1.775 -4.861 6.020) 7.938 1.348 ( -7.342 -5.054 0.545) 8.930 1.445 ( -2.087 -0.697 3.504) 4.138 1.469 ( -3.089 -4.107 4.202) 6.638 1.524 ( -0.684 -4.355 2.995) 5.330 1.585 ( -1.163 0.683 2.453) 2.799 1.688 ( -4.838 -2.941 -1.398) 5.832 1.723 ( -1.688 -2.755 -2.614) 4.156 1.889 ( 5.099 2.373 -1.281) 5.768 1.963 ( 0.853 3.041 -1.154) 3.362 2.036 ( 0.156 0.450 -2.125) 2.178 2.089 ( 1.102 0.846 -2.146) 2.556 2.208 ( 1.773 4.001 2.511) 5.046 2.302 ( 2.612 -0.284 0.524) 2.679 2.333 ( -1.630 -1.555 4.690) 5.203 2.396 ( -3.561 -2.481 1.733) 4.674 2.516 ( -5.971 -6.716 1.339) 9.086 2.916 ( 2.436 3.008 0.142) 3.873 2.961 ( 1.140 1.369 -1.100) 2.093 3.082 ( -3.804 -3.773 1.455) 5.552 3.344 ( 1.760 2.307 1.620) 3.324 3.452 ( -2.847 -3.719 0.863) 4.763 3.560 ( 1.480 1.351 -2.166) 2.951 3.613 ( -0.929 -0.157 -0.601) 1.118 3.701 ( 0.103 -1.318 -0.054) 1.323 3.742 ( -1.354 -0.452 -1.034) 1.762 3.804 ( 0.980 -0.691 -1.093) 1.622 3.895 ( 1.123 0.118 0.511) 1.240 4.078 ( -2.904 -1.155 0.303) 3.140 4.094 ( 3.788 4.114 -3.614) 6.658 4.198 ( 1.905 2.931 -0.408) 3.519 4.258 ( 0.199 0.659 -0.836) 1.083 4.399 ( 0.022 0.118 0.887) 0.895 4.418 ( 0.668 1.653 -0.097) 1.785 4.460 ( -0.342 -2.821 -2.632) 3.873 4.607 ( 3.639 3.570 1.645) 5.356 4.697 ( 0.499 1.524 0.542) 1.693 4.741 ( -0.144 -1.688 -2.903) 3.361 4.828 ( -1.456 -0.811 2.514) 3.016 4.887 ( -1.374 -1.511 -1.473) 2.518 5.082 ( -0.254 1.566 2.163) 2.682 5.108 ( 1.975 -0.814 0.701) 2.249 5.190 ( 1.191 2.735 -3.365) 4.497 5.360 ( -2.208 -1.953 0.828) 3.062 5.484 ( -5.718 -6.504 3.724) 9.427 5.793 ( 0.578 2.836 1.331) 3.186 5.873 ( 2.508 0.101 -0.978) 2.694 6.097 ( 3.831 3.676 -8.178) 9.751 6.300 ( 4.995 3.942 0.667) 6.398 6.449 ( 4.253 7.365 1.155) 8.583 6.667 ( -0.890 -1.570 -4.138) 4.515 6.940 ( -1.726 -1.370 4.774) 5.258 7.017 ( -4.286 -5.519 1.781) 7.211 7.189 ( -3.027 -3.161 0.458) 4.401 7.307 ( -0.680 -0.532 0.594) 1.048 7.407 ( 0.511 -1.424 1.595) 2.198 7.522 ( -1.852 0.138 -2.171) 2.856 20.159 ( 0.033 0.201 0.441) 0.486 20.174 ( 0.217 0.292 -0.105) 0.378 20.219 ( 0.367 -0.139 -0.341) 0.520 20.231 ( 0.447 0.064 0.012) 0.452 20.238 ( -0.076 0.158 -0.116) 0.210 20.261 ( 0.876 0.394 0.010) 0.961 20.276 ( 0.059 0.597 -1.239) 1.377 20.292 ( 0.271 0.914 -0.428) 1.046 20.328 ( 0.509 0.340 -1.243) 1.386 20.372 ( 0.763 0.889 -0.720) 1.375 20.427 ( -1.049 -1.310 1.498) 2.249 20.543 ( -1.067 -1.048 1.464) 2.094 24.957 ( -0.021 -0.030 0.007) 0.038 24.960 ( -0.111 -0.100 0.022) 0.152 24.999 ( 0.537 0.518 -0.207) 0.775 25.027 ( 0.261 0.294 -0.430) 0.582 25.083 ( -0.596 -0.645 0.441) 0.983 25.105 ( -0.055 -0.022 0.132) 0.145 31.801 ( 0.020 -0.009 0.112) 0.114 31.821 ( -0.404 -0.175 0.421) 0.609 31.833 ( -0.591 -0.808 -0.118) 1.008 31.892 ( 1.417 0.841 -0.324) 1.680 31.900 ( 0.451 1.128 -0.450) 1.296 31.923 ( 0.338 0.254 -0.656) 0.781 42.012 ( 1.133 0.756 -0.764) 1.562 42.128 ( 0.918 1.124 -1.413) 2.026 42.178 ( -1.097 -0.865 1.863) 2.329 42.637 ( 0.711 0.920 -0.786) 1.403 42.721 ( 2.694 1.790 -4.546) 5.579 42.751 ( 1.630 2.295 -3.989) 4.882 43.007 ( -3.370 -1.973 12.260) 12.867 43.228 ( -5.102 -10.360 2.223) 11.760 43.336 ( -10.356 -6.355 2.403) 12.386 44.335 ( 7.053 6.470 -5.417) 10.998 44.581 ( 1.246 1.665 0.354) 2.110 44.629 ( 2.108 2.099 -0.823) 3.087 ======================= Grid point 137 (20/24) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 0.565 0.000 0.000) 0.565 0.720 ( 5.777 0.000 0.000) 5.777 0.792 ( 4.011 0.000 0.000) 4.011 1.186 ( -1.606 -0.000 -0.000) 1.606 1.225 ( -2.822 -0.000 -0.000) 2.822 1.295 ( 5.475 0.000 0.000) 5.475 1.315 ( 3.434 0.000 0.000) 3.434 1.515 ( -4.520 -0.000 -0.000) 4.520 1.678 ( -0.363 -0.000 -0.000) 0.363 1.701 ( -8.453 -0.000 -0.000) 8.453 1.830 ( 0.321 0.000 0.000) 0.321 1.950 ( -2.716 -0.000 -0.000) 2.716 2.031 ( 3.053 0.000 0.000) 3.053 2.068 ( -0.443 -0.000 -0.000) 0.443 2.132 ( -0.834 -0.000 -0.000) 0.834 2.138 ( 1.363 0.000 0.000) 1.363 2.201 ( -3.716 -0.000 -0.000) 3.716 2.312 ( 0.209 0.000 0.000) 0.209 2.331 ( 0.678 0.000 0.000) 0.678 2.476 ( -2.430 -0.000 -0.000) 2.430 2.793 ( 10.073 0.000 0.000) 10.073 3.051 ( -4.498 -0.000 -0.000) 4.498 3.112 ( -2.703 -0.000 -0.000) 2.703 3.263 ( 7.472 0.000 0.000) 7.472 3.404 ( -2.214 -0.000 -0.000) 2.214 3.629 ( 2.809 0.000 0.000) 2.809 3.685 ( -1.220 -0.000 -0.000) 1.220 3.745 ( -4.120 -0.000 -0.000) 4.120 3.819 ( 1.582 0.000 0.000) 1.582 3.821 ( -7.719 -0.000 -0.000) 7.719 3.837 ( -2.313 -0.000 -0.000) 2.313 4.058 ( 0.643 0.000 0.000) 0.643 4.176 ( -0.876 -0.000 -0.000) 0.876 4.227 ( 0.670 0.000 0.000) 0.670 4.330 ( -0.505 -0.000 -0.000) 0.505 4.381 ( -4.144 -0.000 -0.000) 4.144 4.408 ( 0.358 0.000 0.000) 0.358 4.504 ( -0.497 -0.000 -0.000) 0.497 4.589 ( 5.064 0.000 0.000) 5.064 4.637 ( 4.626 0.000 0.000) 4.626 4.729 ( 0.065 0.000 0.000) 0.065 4.739 ( -1.198 -0.000 -0.000) 1.198 4.958 ( -2.157 -0.000 -0.000) 2.157 5.117 ( -3.470 -0.000 -0.000) 3.470 5.151 ( -2.715 -0.000 -0.000) 2.715 5.191 ( 3.212 0.000 0.000) 3.212 5.377 ( -3.132 -0.000 -0.000) 3.132 5.383 ( -2.181 -0.000 -0.000) 2.181 5.768 ( -0.014 -0.000 -0.000) 0.014 5.996 ( 3.946 0.000 0.000) 3.946 6.110 ( 4.340 0.000 0.000) 4.340 6.302 ( 5.133 0.000 0.000) 5.133 6.371 ( 4.882 0.000 0.000) 4.882 6.819 ( -4.332 -0.000 -0.000) 4.332 6.898 ( -1.599 -0.000 -0.000) 1.599 6.928 ( -1.231 -0.000 -0.000) 1.231 7.113 ( 0.039 0.000 0.000) 0.039 7.284 ( 0.637 0.000 0.000) 0.637 7.362 ( -0.514 -0.000 -0.000) 0.514 7.691 ( -9.998 -0.000 -0.000) 9.998 20.143 ( -0.082 -0.000 -0.000) 0.082 20.199 ( 0.938 0.000 0.000) 0.938 20.201 ( -0.746 -0.000 -0.000) 0.746 20.241 ( 0.098 0.000 0.000) 0.098 20.245 ( -0.458 -0.000 -0.000) 0.458 20.265 ( 0.181 0.000 0.000) 0.181 20.294 ( 0.338 0.000 0.000) 0.338 20.326 ( 0.827 0.000 0.000) 0.827 20.342 ( -0.476 -0.000 -0.000) 0.476 20.345 ( 0.137 0.000 0.000) 0.137 20.439 ( -0.029 -0.000 -0.000) 0.029 20.484 ( 1.058 0.000 0.000) 1.058 24.957 ( -0.112 -0.000 -0.000) 0.112 24.961 ( -0.224 -0.000 -0.000) 0.224 25.001 ( 0.687 0.000 0.000) 0.687 25.036 ( -0.028 -0.000 -0.000) 0.028 25.080 ( -0.825 -0.000 -0.000) 0.825 25.098 ( 0.381 0.000 0.000) 0.381 31.804 ( -0.025 -0.000 -0.000) 0.025 31.806 ( -0.137 -0.000 -0.000) 0.137 31.849 ( -1.631 -0.000 -0.000) 1.631 31.876 ( 1.936 0.000 0.000) 1.936 31.924 ( 0.003 0.000 0.000) 0.003 31.931 ( 0.287 0.000 0.000) 0.287 42.039 ( 0.171 0.000 0.000) 0.171 42.099 ( -0.173 -0.000 -0.000) 0.173 42.230 ( -1.587 -0.000 -0.000) 1.587 42.581 ( 5.674 0.000 0.000) 5.674 42.768 ( -1.184 -0.000 -0.000) 1.184 42.892 ( -3.629 -0.000 -0.000) 3.629 42.924 ( -0.671 -0.000 -0.000) 0.671 42.979 ( 0.961 0.000 0.000) 0.961 43.450 ( -16.619 -0.000 -0.000) 16.619 44.457 ( 3.597 0.000 0.000) 3.597 44.514 ( 4.617 0.000 0.000) 4.617 44.606 ( 5.351 0.000 0.000) 5.351 ======================= Grid point 144 (21/24) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -5.374 -11.116 0.000) 12.347 0.755 ( -7.062 -4.478 -0.000) 8.362 0.896 ( -0.725 -8.707 0.000) 8.738 1.086 ( -1.995 2.169 -0.000) 2.947 1.301 ( -1.122 -8.370 0.000) 8.445 1.319 ( -7.456 -3.098 -0.000) 8.074 1.389 ( 2.159 -3.465 0.000) 4.083 1.465 ( -1.133 0.192 -0.000) 1.149 1.592 ( -3.742 0.809 -0.000) 3.829 1.665 ( -4.100 -2.574 -0.000) 4.841 1.742 ( -5.001 2.252 -0.000) 5.485 1.952 ( 3.733 2.623 0.000) 4.563 2.009 ( 1.542 2.573 -0.000) 2.999 2.068 ( -0.214 2.162 -0.000) 2.173 2.118 ( 1.191 1.109 0.000) 1.627 2.208 ( -1.206 -3.505 0.000) 3.707 2.214 ( 2.321 -3.290 0.000) 4.026 2.322 ( -0.518 -1.659 0.000) 1.738 2.341 ( -2.252 -0.032 -0.000) 2.252 2.421 ( -6.058 -4.391 -0.000) 7.482 2.924 ( 6.973 -0.347 0.000) 6.982 2.999 ( -1.415 1.817 -0.000) 2.303 3.064 ( -2.610 0.625 -0.000) 2.684 3.357 ( 2.577 0.439 0.000) 2.614 3.391 ( -0.223 -2.720 0.000) 2.729 3.615 ( -0.493 3.795 -0.000) 3.827 3.627 ( -3.789 -1.151 -0.000) 3.960 3.688 ( -0.161 2.008 -0.000) 2.014 3.768 ( -2.070 1.055 -0.000) 2.323 3.808 ( 1.315 -0.394 0.000) 1.373 3.860 ( 1.310 -1.690 0.000) 2.139 4.055 ( -4.786 -1.758 -0.000) 5.099 4.162 ( 3.235 2.018 0.000) 3.813 4.245 ( 0.084 -2.194 0.000) 2.196 4.275 ( -1.586 4.649 -0.000) 4.912 4.378 ( 0.749 -1.451 0.000) 1.633 4.435 ( 0.954 -1.715 0.000) 1.962 4.460 ( -1.406 3.054 -0.000) 3.362 4.638 ( 3.890 2.222 0.000) 4.480 4.691 ( 1.562 0.369 0.000) 1.605 4.749 ( 1.037 -1.903 0.000) 2.167 4.773 ( 0.336 -3.222 0.000) 3.240 4.907 ( -2.888 1.477 -0.000) 3.244 5.056 ( -3.089 -0.709 -0.000) 3.169 5.115 ( -0.509 0.849 -0.000) 0.990 5.249 ( 3.102 0.973 0.000) 3.251 5.341 ( -1.845 -0.771 -0.000) 1.999 5.375 ( -3.292 -3.321 0.000) 4.676 5.806 ( 4.781 0.067 0.000) 4.781 5.968 ( 3.030 9.437 -0.000) 9.912 6.203 ( 5.978 -0.904 0.000) 6.046 6.319 ( 5.813 4.026 0.000) 7.071 6.495 ( 3.077 -2.266 0.000) 3.821 6.685 ( -7.869 1.807 -0.000) 8.073 6.883 ( -1.729 -1.291 -0.000) 2.158 6.930 ( -3.329 -4.124 0.000) 5.300 7.136 ( -0.714 -2.588 0.000) 2.685 7.299 ( 0.776 -0.204 0.000) 0.802 7.369 ( 0.869 -1.203 0.000) 1.484 7.552 ( -7.422 0.843 -0.000) 7.470 20.151 ( 0.291 -0.592 0.000) 0.660 20.179 ( -1.131 0.332 -0.000) 1.178 20.221 ( 1.344 -0.206 0.000) 1.359 20.236 ( 0.140 0.764 -0.000) 0.777 20.242 ( 0.051 0.148 -0.000) 0.157 20.268 ( 1.158 0.584 0.000) 1.297 20.305 ( 0.568 0.755 -0.000) 0.945 20.309 ( 0.649 1.618 -0.000) 1.743 20.337 ( 0.028 -0.044 0.000) 0.052 20.382 ( 0.778 -2.082 0.000) 2.222 20.408 ( -1.266 1.664 -0.000) 2.091 20.507 ( -0.907 -1.972 0.000) 2.171 24.956 ( -0.030 -0.042 0.000) 0.051 24.959 ( -0.174 -0.026 -0.000) 0.176 25.008 ( 0.771 0.456 0.000) 0.896 25.035 ( 0.111 0.237 -0.000) 0.262 25.071 ( -0.793 -0.497 -0.000) 0.936 25.103 ( 0.089 -0.096 0.000) 0.131 31.801 ( 0.042 0.155 -0.000) 0.160 31.811 ( -0.044 -0.590 0.000) 0.592 31.829 ( -1.161 -0.030 -0.000) 1.162 31.901 ( 1.795 0.311 0.000) 1.822 31.920 ( 0.155 0.847 -0.000) 0.861 31.931 ( 0.209 0.267 -0.000) 0.339 42.039 ( 2.205 1.909 0.000) 2.917 42.125 ( 1.082 -1.965 0.000) 2.244 42.185 ( -2.024 2.059 -0.000) 2.887 42.643 ( 1.293 -0.740 0.000) 1.490 42.768 ( 1.697 0.696 0.000) 1.834 42.844 ( -0.790 0.614 -0.000) 1.000 42.882 ( -2.266 1.813 -0.000) 2.902 43.053 ( -0.717 -8.249 0.000) 8.280 43.256 ( -14.288 -3.829 -0.000) 14.792 44.463 ( 5.706 5.640 0.000) 8.023 44.590 ( 2.729 -0.392 0.000) 2.757 44.655 ( 2.252 0.758 0.000) 2.376 ======================= Grid point 145 (22/24) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( -4.852 -0.000 9.410) 10.587 0.798 ( -10.057 -0.000 6.239) 11.835 0.841 ( 3.522 -0.000 6.045) 6.996 1.162 ( -4.058 -0.000 -1.987) 4.518 1.220 ( -2.648 -0.000 7.636) 8.082 1.339 ( -3.325 -0.000 4.759) 5.806 1.387 ( 1.657 -0.000 3.387) 3.770 1.508 ( -4.592 -0.000 3.645) 5.863 1.577 ( -1.861 0.000 -2.755) 3.325 1.639 ( -3.405 -0.000 0.908) 3.524 1.755 ( -5.064 -0.000 -1.519) 5.287 1.956 ( 1.681 0.000 -0.389) 1.726 2.013 ( 3.909 0.000 -4.782) 6.176 2.065 ( -1.010 0.000 -2.443) 2.644 2.120 ( 0.058 0.000 -0.053) 0.078 2.181 ( 3.268 0.000 2.319) 4.007 2.233 ( 0.086 -0.000 3.106) 3.107 2.315 ( -2.315 -0.000 2.606) 3.486 2.341 ( -0.536 -0.000 -0.046) 0.538 2.434 ( -7.266 -0.000 4.652) 8.628 2.920 ( 7.037 0.000 -0.109) 7.037 3.009 ( -0.325 0.000 -1.579) 1.612 3.053 ( -3.054 -0.000 -0.842) 3.168 3.357 ( 4.880 0.000 -1.341) 5.061 3.389 ( -2.579 -0.000 3.589) 4.419 3.601 ( -2.623 -0.000 -1.293) 2.925 3.662 ( -0.385 0.000 -3.630) 3.651 3.692 ( -2.848 -0.000 0.726) 2.939 3.722 ( -0.151 0.000 -0.474) 0.497 3.827 ( -0.005 -0.000 0.278) 0.278 3.895 ( 0.213 -0.000 2.799) 2.807 4.028 ( -3.795 -0.000 0.256) 3.803 4.177 ( 3.925 0.000 -1.217) 4.110 4.217 ( 0.165 0.000 -1.672) 1.681 4.278 ( -0.530 0.000 -2.341) 2.401 4.370 ( 1.394 0.000 1.025) 1.730 4.431 ( 0.200 0.000 0.006) 0.200 4.484 ( -2.795 -0.000 -0.260) 2.807 4.639 ( 3.619 0.000 -2.026) 4.147 4.707 ( 1.277 0.000 -1.836) 2.236 4.742 ( 3.671 0.000 3.354) 4.973 4.758 ( -1.791 -0.000 2.743) 3.276 4.909 ( -2.572 -0.000 -1.230) 2.851 5.064 ( -3.941 -0.000 0.870) 4.036 5.117 ( -1.123 -0.000 -0.440) 1.206 5.232 ( 5.036 0.000 -1.830) 5.358 5.341 ( -1.220 -0.000 0.508) 1.322 5.384 ( -4.575 -0.000 3.889) 6.005 5.798 ( 5.676 0.000 -0.966) 5.757 5.972 ( 2.135 0.000 -8.324) 8.594 6.221 ( 5.673 0.000 1.150) 5.789 6.340 ( 4.316 0.000 -4.342) 6.123 6.434 ( 5.431 0.000 0.713) 5.478 6.697 ( -6.583 -0.000 -1.091) 6.672 6.893 ( -2.229 -0.000 0.748) 2.352 6.935 ( -4.618 -0.000 5.244) 6.988 7.137 ( -0.843 -0.000 2.755) 2.881 7.298 ( 0.730 0.000 0.096) 0.737 7.378 ( 0.407 -0.000 2.114) 2.152 7.541 ( -6.631 -0.000 -1.821) 6.876 20.149 ( 0.384 -0.000 0.461) 0.600 20.180 ( -0.990 -0.000 -0.305) 1.036 20.221 ( 0.806 0.000 0.293) 0.857 20.240 ( 0.060 0.000 -0.463) 0.466 20.241 ( 0.122 0.000 -0.203) 0.237 20.274 ( 0.926 0.000 -0.134) 0.936 20.289 ( 0.859 0.000 -1.506) 1.734 20.319 ( 1.109 0.000 -2.027) 2.310 20.337 ( -0.114 -0.000 0.032) 0.118 20.365 ( 0.777 -0.000 1.491) 1.681 20.422 ( -1.441 -0.000 -0.618) 1.568 20.505 ( -0.796 -0.000 2.009) 2.161 24.956 ( -0.036 -0.000 0.048) 0.060 24.959 ( -0.166 -0.000 0.018) 0.167 25.009 ( 0.751 0.000 -0.444) 0.873 25.034 ( 0.154 0.000 -0.258) 0.300 25.071 ( -0.854 -0.000 0.526) 1.002 25.102 ( 0.125 0.000 0.078) 0.147 31.801 ( -0.005 0.000 -0.158) 0.158 31.810 ( 0.055 -0.000 0.512) 0.515 31.829 ( -1.227 -0.000 0.119) 1.233 31.903 ( 1.748 0.000 -0.100) 1.751 31.918 ( 0.260 0.000 -1.097) 1.127 31.932 ( 0.164 0.000 -0.234) 0.286 42.043 ( 1.707 0.000 -1.713) 2.418 42.124 ( 1.467 -0.000 2.062) 2.531 42.181 ( -1.832 0.000 -2.385) 3.008 42.640 ( 1.058 0.000 0.598) 1.215 42.777 ( 1.945 0.000 0.241) 1.960 42.836 ( -0.493 0.000 -1.530) 1.608 42.868 ( -1.166 0.000 -1.807) 2.151 43.088 ( -2.855 -0.000 10.403) 10.788 43.236 ( -13.494 -0.000 1.744) 13.607 44.470 ( 4.814 0.000 -5.378) 7.217 44.583 ( 3.446 0.000 0.226) 3.453 44.655 ( 2.283 0.000 -0.770) 2.409 ======================= Grid point 152 (23/24) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -7.026 -7.026 7.026) 12.170 0.686 ( -10.416 -10.416 10.416) 18.041 0.910 ( -0.862 -0.862 0.862) 1.493 1.118 ( -2.183 -2.183 2.183) 3.782 1.171 ( -3.876 -3.876 3.876) 6.714 1.321 ( -6.591 -6.591 6.591) 11.417 1.432 ( -0.635 -0.635 0.635) 1.099 1.449 ( -1.527 -1.527 1.527) 2.644 1.581 ( 0.160 0.160 -0.160) 0.277 1.642 ( 0.160 0.160 -0.160) 0.277 1.676 ( -0.347 -0.347 0.347) 0.601 2.006 ( 0.539 0.539 -0.539) 0.934 2.009 ( 4.301 4.301 -4.301) 7.450 2.036 ( -0.089 -0.089 0.089) 0.153 2.123 ( 1.481 1.481 -1.481) 2.564 2.228 ( -4.630 -4.630 4.630) 8.019 2.253 ( -5.909 -5.909 5.909) 10.235 2.291 ( -0.322 -0.322 0.322) 0.558 2.330 ( 0.453 0.453 -0.453) 0.784 2.363 ( -1.103 -1.103 1.103) 1.911 2.987 ( 1.681 1.681 -1.681) 2.912 3.003 ( 1.477 1.477 -1.477) 2.558 3.027 ( -0.422 -0.422 0.422) 0.732 3.342 ( -3.571 -3.571 3.571) 6.185 3.423 ( 2.878 2.878 -2.878) 4.985 3.583 ( -0.782 -0.782 0.782) 1.354 3.623 ( 2.099 2.099 -2.099) 3.635 3.713 ( 0.973 0.973 -0.973) 1.685 3.715 ( -0.785 -0.785 0.785) 1.360 3.816 ( 0.805 0.805 -0.805) 1.394 3.902 ( -0.597 -0.597 0.597) 1.034 3.991 ( -3.489 -3.489 3.489) 6.043 4.203 ( 2.906 2.906 -2.906) 5.033 4.245 ( -0.374 -0.607 -0.556) 0.904 4.245 ( 0.091 0.323 0.840) 0.904 4.419 ( 0.721 0.721 -0.721) 1.248 4.420 ( 0.703 0.703 -0.703) 1.218 4.442 ( 0.047 0.047 -0.047) 0.081 4.692 ( 0.070 0.070 -0.070) 0.121 4.696 ( 1.136 1.136 -1.136) 1.968 4.731 ( -0.365 -0.365 0.365) 0.632 4.787 ( -0.768 -0.768 0.768) 1.330 4.881 ( 0.081 0.081 -0.081) 0.140 5.030 ( -3.263 -3.263 3.263) 5.652 5.109 ( -0.223 -0.223 0.223) 0.386 5.280 ( 2.479 2.479 -2.479) 4.294 5.320 ( -0.414 -0.414 0.414) 0.716 5.359 ( -2.563 -2.563 2.563) 4.440 5.876 ( 4.266 4.266 -4.266) 7.388 5.971 ( 5.084 5.084 -5.084) 8.806 6.220 ( 4.101 4.101 -4.101) 7.102 6.409 ( 2.538 2.538 -2.538) 4.396 6.546 ( -0.478 -0.478 0.478) 0.828 6.563 ( -4.285 -4.285 4.285) 7.422 6.881 ( -2.107 -2.107 2.107) 3.650 6.897 ( -2.758 -2.758 2.758) 4.777 7.133 ( -0.984 -0.984 0.984) 1.703 7.306 ( 0.557 0.557 -0.557) 0.965 7.390 ( -0.763 -0.763 0.763) 1.321 7.478 ( -1.691 -1.691 1.691) 2.929 20.160 ( -0.227 -0.227 0.227) 0.394 20.163 ( -0.425 -0.425 0.425) 0.735 20.232 ( 0.432 0.432 -0.432) 0.748 20.239 ( 0.160 0.160 -0.160) 0.277 20.240 ( 0.182 0.182 -0.182) 0.314 20.289 ( 0.967 0.967 -0.967) 1.675 20.294 ( 1.178 1.178 -1.178) 2.041 20.311 ( 0.762 0.762 -0.762) 1.319 20.350 ( 0.769 0.769 -0.769) 1.332 20.384 ( -0.015 -0.015 0.015) 0.027 20.393 ( -1.063 -1.063 1.063) 1.842 20.501 ( -1.669 -1.669 1.669) 2.890 24.956 ( -0.023 -0.023 0.023) 0.040 24.957 ( -0.063 -0.063 0.063) 0.109 25.015 ( 0.541 0.541 -0.541) 0.937 25.035 ( 0.212 0.212 -0.212) 0.368 25.065 ( -0.622 -0.622 0.622) 1.077 25.104 ( -0.029 -0.029 0.029) 0.049 31.801 ( 0.060 0.060 -0.060) 0.104 31.814 ( -0.310 -0.310 0.310) 0.537 31.817 ( -0.287 -0.287 0.287) 0.496 31.918 ( 0.570 0.570 -0.570) 0.987 31.920 ( 0.576 0.576 -0.576) 0.997 31.930 ( 0.238 0.238 -0.238) 0.413 42.058 ( 1.965 1.965 -1.965) 3.403 42.151 ( 0.553 0.553 -0.553) 0.958 42.152 ( -0.704 -0.704 0.704) 1.219 42.643 ( -0.547 -0.547 0.547) 0.948 42.795 ( 2.339 2.339 -2.339) 4.052 42.800 ( 1.534 1.534 -1.534) 2.658 42.899 ( -3.829 -3.829 3.829) 6.633 43.077 ( -3.561 -3.561 3.561) 6.167 43.119 ( -5.540 -5.540 5.540) 9.595 44.500 ( 4.607 4.607 -4.607) 7.980 44.618 ( 0.843 0.843 -0.843) 1.460 44.667 ( 0.478 0.478 -0.478) 0.828 ======================= Grid point 208 (24/24) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -7.940 -0.000 -0.000) 7.940 0.524 ( -15.652 -0.000 -0.000) 15.652 0.900 ( 6.755 0.000 0.000) 6.755 1.105 ( -2.723 -0.000 -0.000) 2.723 1.152 ( -5.428 -0.000 -0.000) 5.428 1.158 ( -8.984 -0.000 -0.000) 8.984 1.403 ( 2.329 0.000 0.000) 2.329 1.445 ( -2.619 -0.000 -0.000) 2.619 1.610 ( 2.467 0.000 0.000) 2.467 1.617 ( 2.217 0.000 0.000) 2.217 1.703 ( -4.196 -0.000 -0.000) 4.196 1.979 ( 2.313 0.000 0.000) 2.313 2.054 ( -4.631 -0.000 -0.000) 4.631 2.093 ( 0.265 0.000 0.000) 0.265 2.105 ( -0.792 -0.000 -0.000) 0.792 2.149 ( 1.883 0.000 0.000) 1.883 2.176 ( -7.745 -0.000 -0.000) 7.745 2.287 ( 4.558 0.000 0.000) 4.558 2.336 ( -0.305 -0.000 -0.000) 0.305 2.353 ( -2.426 -0.000 -0.000) 2.426 3.003 ( 3.812 0.000 0.000) 3.812 3.021 ( 1.102 0.000 0.000) 1.102 3.040 ( -1.345 -0.000 -0.000) 1.345 3.283 ( -4.498 -0.000 -0.000) 4.498 3.475 ( 6.657 0.000 0.000) 6.657 3.577 ( -1.921 -0.000 -0.000) 1.921 3.634 ( -3.910 -0.000 -0.000) 3.910 3.703 ( 4.877 0.000 0.000) 4.877 3.781 ( -0.259 -0.000 -0.000) 0.259 3.815 ( 1.888 0.000 0.000) 1.888 3.859 ( -0.076 -0.000 -0.000) 0.076 3.939 ( -8.153 -0.000 -0.000) 8.153 4.224 ( 2.759 0.000 0.000) 2.759 4.231 ( 1.224 0.000 0.000) 1.224 4.271 ( -2.755 -0.000 -0.000) 2.755 4.416 ( 4.158 0.000 0.000) 4.158 4.440 ( 0.631 0.000 0.000) 0.631 4.461 ( -1.443 -0.000 -0.000) 1.443 4.685 ( 1.460 0.000 0.000) 1.460 4.709 ( -0.627 -0.000 -0.000) 0.627 4.715 ( -1.650 -0.000 -0.000) 1.650 4.794 ( 4.521 0.000 0.000) 4.521 4.884 ( -1.922 -0.000 -0.000) 1.922 4.962 ( -6.576 -0.000 -0.000) 6.576 5.105 ( -0.574 -0.000 -0.000) 0.574 5.302 ( 2.570 0.000 0.000) 2.570 5.326 ( -0.795 -0.000 -0.000) 0.795 5.327 ( -1.065 -0.000 -0.000) 1.065 5.952 ( 13.591 0.000 0.000) 13.591 6.127 ( 3.288 0.000 0.000) 3.288 6.232 ( 0.720 0.000 0.000) 0.720 6.437 ( 3.383 0.000 0.000) 3.383 6.457 ( 0.962 0.000 0.000) 0.962 6.553 ( -11.120 -0.000 -0.000) 11.120 6.847 ( -1.350 -0.000 -0.000) 1.350 6.858 ( -2.605 -0.000 -0.000) 2.605 7.121 ( 0.097 0.000 0.000) 0.097 7.326 ( 2.646 0.000 0.000) 2.646 7.369 ( 0.757 0.000 0.000) 0.757 7.452 ( -6.387 -0.000 -0.000) 6.387 20.151 ( 0.303 0.000 0.000) 0.303 20.162 ( -1.155 -0.000 -0.000) 1.155 20.236 ( 0.796 0.000 0.000) 0.796 20.243 ( -0.038 -0.000 -0.000) 0.038 20.243 ( 0.037 0.000 0.000) 0.037 20.299 ( 2.588 0.000 0.000) 2.588 20.332 ( 0.377 0.000 0.000) 0.377 20.336 ( -0.036 -0.000 -0.000) 0.036 20.344 ( 1.970 0.000 0.000) 1.970 20.360 ( 0.580 0.000 0.000) 0.580 20.397 ( -2.639 -0.000 -0.000) 2.639 20.469 ( -1.642 -0.000 -0.000) 1.642 24.956 ( -0.006 -0.000 -0.000) 0.006 24.956 ( -0.101 -0.000 -0.000) 0.101 25.025 ( 0.957 0.000 0.000) 0.957 25.038 ( 0.107 0.000 0.000) 0.107 25.053 ( -0.988 -0.000 -0.000) 0.988 25.103 ( 0.034 0.000 0.000) 0.034 31.804 ( 0.049 0.000 0.000) 0.049 31.806 ( 0.106 0.000 0.000) 0.106 31.814 ( -0.757 -0.000 -0.000) 0.757 31.925 ( 1.102 0.000 0.000) 1.102 31.929 ( 0.279 0.000 0.000) 0.279 31.935 ( -0.053 -0.000 -0.000) 0.053 42.101 ( 3.012 0.000 0.000) 3.012 42.126 ( 1.486 0.000 0.000) 1.486 42.169 ( -2.170 -0.000 -0.000) 2.170 42.625 ( -1.610 -0.000 -0.000) 1.610 42.810 ( 2.857 0.000 0.000) 2.857 42.834 ( -0.458 -0.000 -0.000) 0.458 42.859 ( -2.800 -0.000 -0.000) 2.800 42.995 ( 0.233 0.000 0.000) 0.233 43.060 ( -8.431 -0.000 -0.000) 8.431 44.581 ( 4.480 0.000 0.000) 4.480 44.621 ( 2.294 0.000 0.000) 2.294 44.669 ( -0.927 -0.000 -0.000) 0.927 =================== 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 3/32928 10.0 2.822 2.822 2.822 -0.000 -0.000 0.000 3/32928 20.0 0.980 0.980 0.980 -0.000 -0.000 0.000 3/32928 30.0 0.599 0.599 0.599 -0.000 -0.000 0.000 3/32928 40.0 0.438 0.438 0.438 -0.000 -0.000 0.000 3/32928 50.0 0.350 0.350 0.350 -0.000 -0.000 0.000 3/32928 60.0 0.294 0.294 0.294 -0.000 -0.000 0.000 3/32928 70.0 0.255 0.255 0.255 -0.000 -0.000 0.000 3/32928 80.0 0.226 0.226 0.226 -0.000 -0.000 0.000 3/32928 90.0 0.203 0.203 0.203 -0.000 -0.000 0.000 3/32928 100.0 0.185 0.185 0.185 -0.000 -0.000 0.000 3/32928 110.0 0.170 0.170 0.170 -0.000 -0.000 0.000 3/32928 120.0 0.158 0.158 0.158 -0.000 -0.000 0.000 3/32928 130.0 0.147 0.147 0.147 -0.000 -0.000 0.000 3/32928 140.0 0.138 0.138 0.138 -0.000 -0.000 0.000 3/32928 150.0 0.130 0.130 0.130 -0.000 -0.000 0.000 3/32928 160.0 0.123 0.123 0.123 -0.000 -0.000 0.000 3/32928 170.0 0.117 0.117 0.117 -0.000 -0.000 0.000 3/32928 180.0 0.112 0.112 0.112 -0.000 -0.000 0.000 3/32928 190.0 0.107 0.107 0.107 -0.000 -0.000 0.000 3/32928 200.0 0.102 0.102 0.102 -0.000 -0.000 0.000 3/32928 210.0 0.099 0.099 0.099 -0.000 -0.000 0.000 3/32928 220.0 0.095 0.095 0.095 -0.000 -0.000 0.000 3/32928 230.0 0.092 0.092 0.092 -0.000 -0.000 0.000 3/32928 240.0 0.089 0.089 0.089 -0.000 -0.000 0.000 3/32928 250.0 0.087 0.087 0.087 -0.000 -0.000 0.000 3/32928 260.0 0.085 0.085 0.085 -0.000 -0.000 0.000 3/32928 270.0 0.083 0.083 0.083 -0.000 -0.000 0.000 3/32928 280.0 0.081 0.081 0.081 -0.000 -0.000 0.000 3/32928 290.0 0.079 0.079 0.079 -0.000 -0.000 0.000 3/32928 300.0 0.078 0.078 0.078 -0.000 -0.000 0.000 3/32928 310.0 0.076 0.076 0.076 -0.000 -0.000 0.000 3/32928 320.0 0.075 0.075 0.075 -0.000 -0.000 0.000 3/32928 330.0 0.074 0.074 0.074 -0.000 -0.000 0.000 3/32928 340.0 0.073 0.073 0.073 -0.000 -0.000 0.000 3/32928 350.0 0.072 0.072 0.072 -0.000 -0.000 0.000 3/32928 360.0 0.071 0.071 0.071 -0.000 -0.000 0.000 3/32928 370.0 0.070 0.070 0.070 -0.000 -0.000 0.000 3/32928 380.0 0.069 0.069 0.069 -0.000 -0.000 0.000 3/32928 390.0 0.068 0.068 0.068 -0.000 -0.000 0.000 3/32928 400.0 0.067 0.067 0.067 -0.000 -0.000 0.000 3/32928 410.0 0.067 0.067 0.067 -0.000 -0.000 0.000 3/32928 420.0 0.066 0.066 0.066 -0.000 -0.000 0.000 3/32928 430.0 0.065 0.065 0.065 -0.000 -0.000 0.000 3/32928 440.0 0.064 0.064 0.064 -0.000 -0.000 0.000 3/32928 450.0 0.064 0.064 0.064 -0.000 -0.000 0.000 3/32928 460.0 0.063 0.063 0.063 -0.000 -0.000 0.000 3/32928 470.0 0.063 0.063 0.063 -0.000 -0.000 0.000 3/32928 480.0 0.062 0.062 0.062 -0.000 -0.000 0.000 3/32928 490.0 0.061 0.061 0.061 -0.000 -0.000 0.000 3/32928 500.0 0.061 0.061 0.061 -0.000 -0.000 0.000 3/32928 510.0 0.060 0.060 0.060 -0.000 -0.000 0.000 3/32928 520.0 0.060 0.060 0.060 -0.000 -0.000 0.000 3/32928 530.0 0.059 0.059 0.059 -0.000 -0.000 0.000 3/32928 540.0 0.059 0.059 0.059 -0.000 -0.000 0.000 3/32928 550.0 0.058 0.058 0.058 -0.000 -0.000 0.000 3/32928 560.0 0.057 0.057 0.057 -0.000 -0.000 0.000 3/32928 570.0 0.057 0.057 0.057 -0.000 -0.000 0.000 3/32928 580.0 0.056 0.056 0.056 -0.000 -0.000 0.000 3/32928 590.0 0.056 0.056 0.056 -0.000 -0.000 0.000 3/32928 600.0 0.055 0.055 0.055 -0.000 -0.000 0.000 3/32928 610.0 0.055 0.055 0.055 -0.000 -0.000 0.000 3/32928 620.0 0.054 0.054 0.054 -0.000 -0.000 0.000 3/32928 630.0 0.054 0.054 0.054 -0.000 -0.000 0.000 3/32928 640.0 0.054 0.054 0.054 -0.000 -0.000 0.000 3/32928 650.0 0.053 0.053 0.053 -0.000 -0.000 0.000 3/32928 660.0 0.053 0.053 0.053 -0.000 -0.000 0.000 3/32928 670.0 0.052 0.052 0.052 -0.000 -0.000 0.000 3/32928 680.0 0.052 0.052 0.052 -0.000 -0.000 0.000 3/32928 690.0 0.051 0.051 0.051 -0.000 -0.000 0.000 3/32928 700.0 0.051 0.051 0.051 -0.000 -0.000 0.000 3/32928 710.0 0.050 0.050 0.050 -0.000 -0.000 0.000 3/32928 720.0 0.050 0.050 0.050 -0.000 -0.000 0.000 3/32928 730.0 0.050 0.050 0.050 -0.000 -0.000 0.000 3/32928 740.0 0.049 0.049 0.049 -0.000 -0.000 0.000 3/32928 750.0 0.049 0.049 0.049 -0.000 -0.000 0.000 3/32928 760.0 0.048 0.048 0.048 -0.000 -0.000 0.000 3/32928 770.0 0.048 0.048 0.048 -0.000 -0.000 0.000 3/32928 780.0 0.048 0.048 0.048 -0.000 -0.000 0.000 3/32928 790.0 0.047 0.047 0.047 -0.000 -0.000 0.000 3/32928 800.0 0.047 0.047 0.047 -0.000 -0.000 0.000 3/32928 810.0 0.046 0.046 0.046 -0.000 -0.000 0.000 3/32928 820.0 0.046 0.046 0.046 -0.000 -0.000 0.000 3/32928 830.0 0.046 0.046 0.046 -0.000 -0.000 0.000 3/32928 840.0 0.045 0.045 0.045 -0.000 -0.000 0.000 3/32928 850.0 0.045 0.045 0.045 -0.000 -0.000 0.000 3/32928 860.0 0.045 0.045 0.045 -0.000 -0.000 0.000 3/32928 870.0 0.044 0.044 0.044 -0.000 -0.000 0.000 3/32928 880.0 0.044 0.044 0.044 -0.000 -0.000 0.000 3/32928 890.0 0.044 0.044 0.044 -0.000 -0.000 0.000 3/32928 900.0 0.043 0.043 0.043 -0.000 -0.000 0.000 3/32928 910.0 0.043 0.043 0.043 -0.000 -0.000 0.000 3/32928 920.0 0.043 0.043 0.043 -0.000 -0.000 0.000 3/32928 930.0 0.042 0.042 0.042 -0.000 -0.000 0.000 3/32928 940.0 0.042 0.042 0.042 -0.000 -0.000 0.000 3/32928 950.0 0.042 0.042 0.042 -0.000 -0.000 0.000 3/32928 960.0 0.041 0.041 0.041 -0.000 -0.000 0.000 3/32928 970.0 0.041 0.041 0.041 -0.000 -0.000 0.000 3/32928 980.0 0.041 0.041 0.041 -0.000 -0.000 0.000 3/32928 990.0 0.040 0.040 0.040 -0.000 -0.000 0.000 3/32928 1000.0 0.040 0.040 0.040 -0.000 -0.000 0.000 3/32928 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:20:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|