----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:34:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_332 (212) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.240405589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.240405589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.240405589999998 Atomic positions (fractional): *1 O 0.86183545806924 0.86183545806924 0.86183545806924 15.999 2 O 0.61183545806924 0.88816454193076 0.11183545806924 15.999 3 O 0.88816454193076 0.11183545806924 0.61183545806924 15.999 4 O 0.11183545806924 0.61183545806924 0.88816454193076 15.999 5 O 0.36183545806924 0.63816454193076 0.13816454193076 15.999 6 O 0.63816454193076 0.13816454193076 0.36183545806924 15.999 7 O 0.13816454193076 0.36183545806924 0.63816454193076 15.999 8 O 0.38816454193076 0.38816454193076 0.38816454193076 15.999 *9 O 0.15018096329848 0.85463890731827 0.11101981416279 15.999 10 O 0.65018096329848 0.64536109268173 0.88898018583721 15.999 11 O 0.85463890731827 0.11101981416279 0.15018096329848 15.999 12 O 0.14536109268173 0.61101981416279 0.34981903670152 15.999 13 O 0.11101981416279 0.15018096329848 0.85463890731827 15.999 14 O 0.38898018583721 0.84981903670152 0.35463890731827 15.999 15 O 0.40018096329848 0.86101981416279 0.89536109268173 15.999 16 O 0.90018096329848 0.63898018583721 0.10463890731827 15.999 17 O 0.59981903670152 0.36101981416279 0.60463890731827 15.999 18 O 0.63898018583721 0.10463890731827 0.90018096329848 15.999 19 O 0.60463890731827 0.59981903670152 0.36101981416279 15.999 20 O 0.10463890731827 0.90018096329848 0.63898018583721 15.999 21 O 0.09981903670152 0.13898018583721 0.39536109268173 15.999 22 O 0.84981903670152 0.35463890731827 0.38898018583721 15.999 23 O 0.34981903670152 0.14536109268173 0.61101981416279 15.999 24 O 0.64536109268173 0.88898018583721 0.65018096329848 15.999 25 O 0.35463890731827 0.38898018583721 0.84981903670152 15.999 26 O 0.61101981416279 0.34981903670152 0.14536109268173 15.999 27 O 0.88898018583721 0.65018096329848 0.64536109268173 15.999 28 O 0.39536109268173 0.09981903670152 0.13898018583721 15.999 29 O 0.13898018583721 0.39536109268173 0.09981903670152 15.999 30 O 0.36101981416279 0.60463890731827 0.59981903670152 15.999 31 O 0.89536109268173 0.40018096329848 0.86101981416279 15.999 32 O 0.86101981416279 0.89536109268173 0.40018096329848 15.999 *33 Zn 0.24842552877523 0.24842552877523 0.24842552877523 65.380 34 Zn 0.99842552877523 0.50157447122477 0.49842552877523 65.380 35 Zn 0.50157447122477 0.49842552877523 0.99842552877523 65.380 36 Zn 0.49842552877523 0.99842552877523 0.50157447122477 65.380 37 Zn 0.74842552877523 0.25157447122477 0.75157447122477 65.380 38 Zn 0.25157447122477 0.75157447122477 0.74842552877523 65.380 39 Zn 0.75157447122477 0.74842552877523 0.25157447122477 65.380 40 Zn 0.00157447122477 0.00157447122477 0.00157447122477 65.380 *41 Ge 0.62500000000000 0.12956471731446 0.12043528268554 72.640 42 Ge 0.62043528268554 0.87500000000000 0.87043528268554 72.640 43 Ge 0.62956471731446 0.37956471731446 0.37500000000000 72.640 44 Ge 0.37043528268554 0.87956471731446 0.12500000000000 72.640 45 Ge 0.87956471731446 0.12500000000000 0.37043528268554 72.640 46 Ge 0.12043528268554 0.62500000000000 0.12956471731446 72.640 47 Ge 0.37956471731446 0.37500000000000 0.62956471731446 72.640 48 Ge 0.87043528268554 0.62043528268554 0.87500000000000 72.640 49 Ge 0.12956471731446 0.12043528268554 0.62500000000000 72.640 50 Ge 0.37500000000000 0.62956471731446 0.37956471731446 72.640 51 Ge 0.87500000000000 0.87043528268554 0.62043528268554 72.640 52 Ge 0.12500000000000 0.37043528268554 0.87956471731446 72.640 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.240405589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.240405589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.240405589999998 Atomic positions (fractional): *1 O 0.86183545806924 0.86183545806924 0.86183545806924 15.999 > 1 2 O 0.61183545806924 0.88816454193076 0.11183545806924 15.999 > 2 3 O 0.88816454193076 0.11183545806924 0.61183545806924 15.999 > 3 4 O 0.11183545806924 0.61183545806924 0.88816454193076 15.999 > 4 5 O 0.36183545806924 0.63816454193076 0.13816454193076 15.999 > 5 6 O 0.63816454193076 0.13816454193076 0.36183545806924 15.999 > 6 7 O 0.13816454193076 0.36183545806924 0.63816454193076 15.999 > 7 8 O 0.38816454193076 0.38816454193076 0.38816454193076 15.999 > 8 *9 O 0.15018096329848 0.85463890731827 0.11101981416279 15.999 > 9 10 O 0.65018096329848 0.64536109268173 0.88898018583721 15.999 > 10 11 O 0.85463890731827 0.11101981416279 0.15018096329848 15.999 > 11 12 O 0.14536109268173 0.61101981416279 0.34981903670152 15.999 > 12 13 O 0.11101981416279 0.15018096329848 0.85463890731827 15.999 > 13 14 O 0.38898018583721 0.84981903670152 0.35463890731827 15.999 > 14 15 O 0.40018096329848 0.86101981416279 0.89536109268173 15.999 > 15 16 O 0.90018096329848 0.63898018583721 0.10463890731827 15.999 > 16 17 O 0.59981903670152 0.36101981416279 0.60463890731827 15.999 > 17 18 O 0.63898018583721 0.10463890731827 0.90018096329848 15.999 > 18 19 O 0.60463890731827 0.59981903670152 0.36101981416279 15.999 > 19 20 O 0.10463890731827 0.90018096329848 0.63898018583721 15.999 > 20 21 O 0.09981903670152 0.13898018583721 0.39536109268173 15.999 > 21 22 O 0.84981903670152 0.35463890731827 0.38898018583721 15.999 > 22 23 O 0.34981903670152 0.14536109268173 0.61101981416279 15.999 > 23 24 O 0.64536109268173 0.88898018583721 0.65018096329848 15.999 > 24 25 O 0.35463890731827 0.38898018583721 0.84981903670152 15.999 > 25 26 O 0.61101981416279 0.34981903670152 0.14536109268173 15.999 > 26 27 O 0.88898018583721 0.65018096329848 0.64536109268173 15.999 > 27 28 O 0.39536109268173 0.09981903670152 0.13898018583721 15.999 > 28 29 O 0.13898018583721 0.39536109268173 0.09981903670152 15.999 > 29 30 O 0.36101981416279 0.60463890731827 0.59981903670152 15.999 > 30 31 O 0.89536109268173 0.40018096329848 0.86101981416279 15.999 > 31 32 O 0.86101981416279 0.89536109268173 0.40018096329848 15.999 > 32 *33 Zn 0.24842552877523 0.24842552877523 0.24842552877523 65.380 > 33 34 Zn 0.99842552877523 0.50157447122477 0.49842552877523 65.380 > 34 35 Zn 0.50157447122477 0.49842552877523 0.99842552877523 65.380 > 35 36 Zn 0.49842552877523 0.99842552877523 0.50157447122477 65.380 > 36 37 Zn 0.74842552877523 0.25157447122477 0.75157447122477 65.380 > 37 38 Zn 0.25157447122477 0.75157447122477 0.74842552877523 65.380 > 38 39 Zn 0.75157447122477 0.74842552877523 0.25157447122477 65.380 > 39 40 Zn 0.00157447122477 0.00157447122477 0.00157447122477 65.380 > 40 *41 Ge 0.62500000000000 0.12956471731446 0.12043528268554 72.640 > 41 42 Ge 0.62043528268554 0.87500000000000 0.87043528268554 72.640 > 42 43 Ge 0.62956471731446 0.37956471731446 0.37500000000000 72.640 > 43 44 Ge 0.37043528268554 0.87956471731446 0.12500000000000 72.640 > 44 45 Ge 0.87956471731446 0.12500000000000 0.37043528268554 72.640 > 45 46 Ge 0.12043528268554 0.62500000000000 0.12956471731446 72.640 > 46 47 Ge 0.37956471731446 0.37500000000000 0.62956471731446 72.640 > 47 48 Ge 0.87043528268554 0.62043528268554 0.87500000000000 72.640 > 48 49 Ge 0.12956471731446 0.12043528268554 0.62500000000000 72.640 > 49 50 Ge 0.37500000000000 0.62956471731446 0.37956471731446 72.640 > 50 51 Ge 0.87500000000000 0.87043528268554 0.62043528268554 72.640 > 51 52 Ge 0.12500000000000 0.37043528268554 0.87956471731446 72.640 > 52 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.240405589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.240405589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.240405589999998 Atomic positions (fractional): *1 O 0.86183545806924 0.86183545806924 0.86183545806924 15.999 > 1 2 O 0.61183545806924 0.88816454193076 0.11183545806924 15.999 > 2 3 O 0.88816454193076 0.11183545806924 0.61183545806924 15.999 > 3 4 O 0.11183545806924 0.61183545806924 0.88816454193076 15.999 > 4 5 O 0.36183545806924 0.63816454193076 0.13816454193076 15.999 > 5 6 O 0.63816454193076 0.13816454193076 0.36183545806924 15.999 > 6 7 O 0.13816454193076 0.36183545806924 0.63816454193076 15.999 > 7 8 O 0.38816454193076 0.38816454193076 0.38816454193076 15.999 > 8 *9 O 0.15018096329848 0.85463890731827 0.11101981416279 15.999 > 9 10 O 0.65018096329848 0.64536109268173 0.88898018583721 15.999 > 10 11 O 0.85463890731827 0.11101981416279 0.15018096329848 15.999 > 11 12 O 0.14536109268173 0.61101981416279 0.34981903670152 15.999 > 12 13 O 0.11101981416279 0.15018096329848 0.85463890731827 15.999 > 13 14 O 0.38898018583721 0.84981903670152 0.35463890731827 15.999 > 14 15 O 0.40018096329848 0.86101981416279 0.89536109268173 15.999 > 15 16 O 0.90018096329848 0.63898018583721 0.10463890731827 15.999 > 16 17 O 0.59981903670152 0.36101981416279 0.60463890731827 15.999 > 17 18 O 0.63898018583721 0.10463890731827 0.90018096329848 15.999 > 18 19 O 0.60463890731827 0.59981903670152 0.36101981416279 15.999 > 19 20 O 0.10463890731827 0.90018096329848 0.63898018583721 15.999 > 20 21 O 0.09981903670152 0.13898018583721 0.39536109268173 15.999 > 21 22 O 0.84981903670152 0.35463890731827 0.38898018583721 15.999 > 22 23 O 0.34981903670152 0.14536109268173 0.61101981416279 15.999 > 23 24 O 0.64536109268173 0.88898018583721 0.65018096329848 15.999 > 24 25 O 0.35463890731827 0.38898018583721 0.84981903670152 15.999 > 25 26 O 0.61101981416279 0.34981903670152 0.14536109268173 15.999 > 26 27 O 0.88898018583721 0.65018096329848 0.64536109268173 15.999 > 27 28 O 0.39536109268173 0.09981903670152 0.13898018583721 15.999 > 28 29 O 0.13898018583721 0.39536109268173 0.09981903670152 15.999 > 29 30 O 0.36101981416279 0.60463890731827 0.59981903670152 15.999 > 30 31 O 0.89536109268173 0.40018096329848 0.86101981416279 15.999 > 31 32 O 0.86101981416279 0.89536109268173 0.40018096329848 15.999 > 32 *33 Zn 0.24842552877523 0.24842552877523 0.24842552877523 65.380 > 33 34 Zn 0.99842552877523 0.50157447122477 0.49842552877523 65.380 > 34 35 Zn 0.50157447122477 0.49842552877523 0.99842552877523 65.380 > 35 36 Zn 0.49842552877523 0.99842552877523 0.50157447122477 65.380 > 36 37 Zn 0.74842552877523 0.25157447122477 0.75157447122477 65.380 > 37 38 Zn 0.25157447122477 0.75157447122477 0.74842552877523 65.380 > 38 39 Zn 0.75157447122477 0.74842552877523 0.25157447122477 65.380 > 39 40 Zn 0.00157447122477 0.00157447122477 0.00157447122477 65.380 > 40 *41 Ge 0.62500000000000 0.12956471731446 0.12043528268554 72.640 > 41 42 Ge 0.62043528268554 0.87500000000000 0.87043528268554 72.640 > 42 43 Ge 0.62956471731446 0.37956471731446 0.37500000000000 72.640 > 43 44 Ge 0.37043528268554 0.87956471731446 0.12500000000000 72.640 > 44 45 Ge 0.87956471731446 0.12500000000000 0.37043528268554 72.640 > 45 46 Ge 0.12043528268554 0.62500000000000 0.12956471731446 72.640 > 46 47 Ge 0.37956471731446 0.37500000000000 0.62956471731446 72.640 > 47 48 Ge 0.87043528268554 0.62043528268554 0.87500000000000 72.640 > 48 49 Ge 0.12956471731446 0.12043528268554 0.62500000000000 72.640 > 49 50 Ge 0.37500000000000 0.62956471731446 0.37956471731446 72.640 > 50 51 Ge 0.87500000000000 0.87043528268554 0.62043528268554 72.640 > 51 52 Ge 0.12500000000000 0.37043528268554 0.87956471731446 72.640 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0809021 0.0000000 0.0000000 0.0000000 4.0809021 0.0000000 0.0000000 0.0000000 4.0809021 -------------------------- Born effective charges -------------------------- 1 O -2.0982822 0.0062535 -0.0300125 -0.0300125 -2.0982822 0.0062535 0.0062535 -0.0300125 -2.0982822 2 O -2.0982822 0.0300125 0.0062535 -0.0062535 -2.0982822 0.0300125 -0.0300125 -0.0062535 -2.0982822 3 O -2.0982822 0.0300125 -0.0062535 -0.0062535 -2.0982822 -0.0300125 0.0300125 0.0062535 -2.0982822 4 O -2.0982822 -0.0300125 -0.0062535 0.0062535 -2.0982822 0.0300125 0.0300125 -0.0062535 -2.0982822 5 O -2.0982822 -0.0062535 0.0300125 0.0300125 -2.0982822 0.0062535 -0.0062535 -0.0300125 -2.0982822 6 O -2.0982822 0.0062535 0.0300125 -0.0300125 -2.0982822 -0.0062535 -0.0062535 0.0300125 -2.0982822 7 O -2.0982822 -0.0062535 -0.0300125 0.0300125 -2.0982822 -0.0062535 0.0062535 0.0300125 -2.0982822 8 O -2.0982822 -0.0300125 0.0062535 0.0062535 -2.0982822 -0.0300125 -0.0300125 0.0062535 -2.0982822 9 O -2.2920467 -0.0482392 -0.2552560 0.0539030 -2.2198852 0.2410552 -0.3210616 0.2026348 -1.3206753 10 O -2.2920467 0.0482392 0.2552560 -0.0539030 -2.2198852 0.2410552 0.3210616 0.2026348 -1.3206753 11 O -2.2198852 0.2410552 0.0539030 0.2026348 -1.3206753 -0.3210616 -0.0482392 -0.2552560 -2.2920467 12 O -2.2198852 -0.2410552 0.0539030 -0.2026348 -1.3206753 0.3210616 -0.0482392 0.2552560 -2.2920467 13 O -1.3206753 -0.3210616 0.2026348 -0.2552560 -2.2920467 -0.0482392 0.2410552 0.0539030 -2.2198852 14 O -1.3206753 -0.3210616 -0.2026348 -0.2552560 -2.2920467 0.0482392 -0.2410552 -0.0539030 -2.2198852 15 O -2.2920467 -0.2552560 0.0482392 -0.3210616 -1.3206753 -0.2026348 -0.0539030 -0.2410552 -2.2198852 16 O -2.2920467 0.2552560 -0.0482392 0.3210616 -1.3206753 -0.2026348 0.0539030 -0.2410552 -2.2198852 17 O -2.2920467 0.2552560 0.0482392 0.3210616 -1.3206753 0.2026348 -0.0539030 0.2410552 -2.2198852 18 O -1.3206753 -0.2026348 0.3210616 -0.2410552 -2.2198852 0.0539030 0.2552560 -0.0482392 -2.2920467 19 O -2.2198852 -0.0539030 0.2410552 0.0482392 -2.2920467 0.2552560 0.2026348 0.3210616 -1.3206753 20 O -2.2198852 0.0539030 -0.2410552 -0.0482392 -2.2920467 0.2552560 -0.2026348 0.3210616 -1.3206753 21 O -2.2920467 -0.2552560 -0.0482392 -0.3210616 -1.3206753 0.2026348 0.0539030 0.2410552 -2.2198852 22 O -2.2920467 0.0482392 -0.2552560 -0.0539030 -2.2198852 -0.2410552 -0.3210616 -0.2026348 -1.3206753 23 O -2.2920467 -0.0482392 0.2552560 0.0539030 -2.2198852 -0.2410552 0.3210616 -0.2026348 -1.3206753 24 O -2.2198852 0.2410552 -0.0539030 0.2026348 -1.3206753 0.3210616 0.0482392 0.2552560 -2.2920467 25 O -2.2198852 -0.2410552 -0.0539030 -0.2026348 -1.3206753 -0.3210616 0.0482392 -0.2552560 -2.2920467 26 O -1.3206753 0.3210616 -0.2026348 0.2552560 -2.2920467 -0.0482392 -0.2410552 0.0539030 -2.2198852 27 O -1.3206753 0.3210616 0.2026348 0.2552560 -2.2920467 0.0482392 0.2410552 -0.0539030 -2.2198852 28 O -2.2198852 0.0539030 0.2410552 -0.0482392 -2.2920467 -0.2552560 0.2026348 -0.3210616 -1.3206753 29 O -1.3206753 0.2026348 -0.3210616 0.2410552 -2.2198852 0.0539030 -0.2552560 -0.0482392 -2.2920467 30 O -1.3206753 0.2026348 0.3210616 0.2410552 -2.2198852 -0.0539030 0.2552560 0.0482392 -2.2920467 31 O -2.2198852 -0.0539030 -0.2410552 0.0482392 -2.2920467 -0.2552560 -0.2026348 -0.3210616 -1.3206753 32 O -1.3206753 -0.2026348 -0.3210616 -0.2410552 -2.2198852 -0.0539030 -0.2552560 0.0482392 -2.2920467 33 Zn 2.2699081 -0.0170832 -0.1996357 -0.1996357 2.2699081 -0.0170832 -0.0170832 -0.1996357 2.2699081 34 Zn 2.2699081 0.1996357 -0.0170832 0.0170832 2.2699081 0.1996357 -0.1996357 0.0170832 2.2699081 35 Zn 2.2699081 0.1996357 0.0170832 0.0170832 2.2699081 -0.1996357 0.1996357 -0.0170832 2.2699081 36 Zn 2.2699081 -0.1996357 0.0170832 -0.0170832 2.2699081 0.1996357 0.1996357 0.0170832 2.2699081 37 Zn 2.2699081 0.0170832 0.1996357 0.1996357 2.2699081 -0.0170832 0.0170832 -0.1996357 2.2699081 38 Zn 2.2699081 -0.0170832 0.1996357 -0.1996357 2.2699081 0.0170832 0.0170832 0.1996357 2.2699081 39 Zn 2.2699081 0.0170832 -0.1996357 0.1996357 2.2699081 0.0170832 -0.0170832 0.1996357 2.2699081 40 Zn 2.2699081 -0.1996357 -0.0170832 -0.0170832 2.2699081 -0.1996357 -0.1996357 -0.0170832 2.2699081 41 Ge 3.7983030 -0.0057797 -0.0057797 0.1881768 3.7618298 0.5205076 0.1881768 0.5205076 3.7618298 42 Ge 3.7618298 -0.1881768 -0.5205076 0.0057797 3.7983030 -0.0057797 -0.5205076 0.1881768 3.7618298 43 Ge 3.7618298 -0.5205076 -0.1881768 -0.5205076 3.7618298 0.1881768 0.0057797 -0.0057797 3.7983030 44 Ge 3.7618298 0.5205076 -0.1881768 0.5205076 3.7618298 -0.1881768 0.0057797 0.0057797 3.7983030 45 Ge 3.7618298 -0.1881768 0.5205076 0.0057797 3.7983030 0.0057797 0.5205076 -0.1881768 3.7618298 46 Ge 3.7618298 0.1881768 0.5205076 -0.0057797 3.7983030 -0.0057797 0.5205076 0.1881768 3.7618298 47 Ge 3.7618298 0.1881768 -0.5205076 -0.0057797 3.7983030 0.0057797 -0.5205076 -0.1881768 3.7618298 48 Ge 3.7618298 -0.5205076 0.1881768 -0.5205076 3.7618298 -0.1881768 -0.0057797 0.0057797 3.7983030 49 Ge 3.7618298 0.5205076 0.1881768 0.5205076 3.7618298 0.1881768 -0.0057797 -0.0057797 3.7983030 50 Ge 3.7983030 0.0057797 -0.0057797 -0.1881768 3.7618298 -0.5205076 0.1881768 -0.5205076 3.7618298 51 Ge 3.7983030 -0.0057797 0.0057797 0.1881768 3.7618298 -0.5205076 -0.1881768 -0.5205076 3.7618298 52 Ge 3.7983030 0.0057797 0.0057797 -0.1881768 3.7618298 0.5205076 -0.1881768 0.5205076 3.7618298 ---------------------------------------------------------------------------- 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: 156/156 Permutation basis: 12090/12090 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 540 Number of blocks in projector: 540 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: 351 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 189 Use standard eigh solver. Tree of FC basis block matrices: - (540, 520), data: False |-- (189, 182), data: True |-- (351, 338), data: True ----- Solver_atoms: 1 -- 52 / 52 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.213 Solver_block: 200 / 320 - Time: 0.232 Solver_block: 300 / 320 - Time: 0.232 Solver_block: 320 / 320 - Time: 0.061 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.745 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 156/156 Permutation basis: 12090/12090 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 540 Number of blocks in projector: 540 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: 351 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 189 Use standard eigh solver. Tree of FC basis block matrices: - (540, 520), data: False |-- (189, 182), data: True |-- (351, 338), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:34:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:34:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_332 (212) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.240405589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.240405589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.240405589999998 Atomic positions (fractional): 1 O 0.86183545806924 0.86183545806924 0.86183545806924 15.999 2 O 0.61183545806924 0.88816454193076 0.11183545806924 15.999 3 O 0.88816454193076 0.11183545806924 0.61183545806924 15.999 4 O 0.11183545806924 0.61183545806924 0.88816454193076 15.999 5 O 0.36183545806924 0.63816454193076 0.13816454193076 15.999 6 O 0.63816454193076 0.13816454193076 0.36183545806924 15.999 7 O 0.13816454193076 0.36183545806924 0.63816454193076 15.999 8 O 0.38816454193076 0.38816454193076 0.38816454193076 15.999 9 O 0.15018096329848 0.85463890731827 0.11101981416279 15.999 10 O 0.65018096329848 0.64536109268173 0.88898018583721 15.999 11 O 0.85463890731827 0.11101981416279 0.15018096329848 15.999 12 O 0.14536109268173 0.61101981416279 0.34981903670152 15.999 13 O 0.11101981416279 0.15018096329848 0.85463890731827 15.999 14 O 0.38898018583721 0.84981903670152 0.35463890731827 15.999 15 O 0.40018096329848 0.86101981416279 0.89536109268173 15.999 16 O 0.90018096329848 0.63898018583721 0.10463890731827 15.999 17 O 0.59981903670152 0.36101981416279 0.60463890731827 15.999 18 O 0.63898018583721 0.10463890731827 0.90018096329848 15.999 19 O 0.60463890731827 0.59981903670152 0.36101981416279 15.999 20 O 0.10463890731827 0.90018096329848 0.63898018583721 15.999 21 O 0.09981903670152 0.13898018583721 0.39536109268173 15.999 22 O 0.84981903670152 0.35463890731827 0.38898018583721 15.999 23 O 0.34981903670152 0.14536109268173 0.61101981416279 15.999 24 O 0.64536109268173 0.88898018583721 0.65018096329848 15.999 25 O 0.35463890731827 0.38898018583721 0.84981903670152 15.999 26 O 0.61101981416279 0.34981903670152 0.14536109268173 15.999 27 O 0.88898018583721 0.65018096329848 0.64536109268173 15.999 28 O 0.39536109268173 0.09981903670152 0.13898018583721 15.999 29 O 0.13898018583721 0.39536109268173 0.09981903670152 15.999 30 O 0.36101981416279 0.60463890731827 0.59981903670152 15.999 31 O 0.89536109268173 0.40018096329848 0.86101981416279 15.999 32 O 0.86101981416279 0.89536109268173 0.40018096329848 15.999 33 Zn 0.24842552877523 0.24842552877523 0.24842552877523 65.380 34 Zn 0.99842552877523 0.50157447122477 0.49842552877523 65.380 35 Zn 0.50157447122477 0.49842552877523 0.99842552877523 65.380 36 Zn 0.49842552877523 0.99842552877523 0.50157447122477 65.380 37 Zn 0.74842552877523 0.25157447122477 0.75157447122477 65.380 38 Zn 0.25157447122477 0.75157447122477 0.74842552877523 65.380 39 Zn 0.75157447122477 0.74842552877523 0.25157447122477 65.380 40 Zn 0.00157447122477 0.00157447122477 0.00157447122477 65.380 41 Ge 0.62500000000000 0.12956471731446 0.12043528268554 72.640 42 Ge 0.62043528268554 0.87500000000000 0.87043528268554 72.640 43 Ge 0.62956471731446 0.37956471731446 0.37500000000000 72.640 44 Ge 0.37043528268554 0.87956471731446 0.12500000000000 72.640 45 Ge 0.87956471731446 0.12500000000000 0.37043528268554 72.640 46 Ge 0.12043528268554 0.62500000000000 0.12956471731446 72.640 47 Ge 0.37956471731446 0.37500000000000 0.62956471731446 72.640 48 Ge 0.87043528268554 0.62043528268554 0.87500000000000 72.640 49 Ge 0.12956471731446 0.12043528268554 0.62500000000000 72.640 50 Ge 0.37500000000000 0.62956471731446 0.37956471731446 72.640 51 Ge 0.87500000000000 0.87043528268554 0.62043528268554 72.640 52 Ge 0.12500000000000 0.37043528268554 0.87956471731446 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.240405589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.240405589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.240405589999998 Atomic positions (fractional): 1 O 0.86183545806924 0.86183545806924 0.86183545806924 15.999 > 1 2 O 0.61183545806924 0.88816454193076 0.11183545806924 15.999 > 2 3 O 0.88816454193076 0.11183545806924 0.61183545806924 15.999 > 3 4 O 0.11183545806924 0.61183545806924 0.88816454193076 15.999 > 4 5 O 0.36183545806924 0.63816454193076 0.13816454193076 15.999 > 5 6 O 0.63816454193076 0.13816454193076 0.36183545806924 15.999 > 6 7 O 0.13816454193076 0.36183545806924 0.63816454193076 15.999 > 7 8 O 0.38816454193076 0.38816454193076 0.38816454193076 15.999 > 8 9 O 0.15018096329848 0.85463890731827 0.11101981416279 15.999 > 9 10 O 0.65018096329848 0.64536109268173 0.88898018583721 15.999 > 10 11 O 0.85463890731827 0.11101981416279 0.15018096329848 15.999 > 11 12 O 0.14536109268173 0.61101981416279 0.34981903670152 15.999 > 12 13 O 0.11101981416279 0.15018096329848 0.85463890731827 15.999 > 13 14 O 0.38898018583721 0.84981903670152 0.35463890731827 15.999 > 14 15 O 0.40018096329848 0.86101981416279 0.89536109268173 15.999 > 15 16 O 0.90018096329848 0.63898018583721 0.10463890731827 15.999 > 16 17 O 0.59981903670152 0.36101981416279 0.60463890731827 15.999 > 17 18 O 0.63898018583721 0.10463890731827 0.90018096329848 15.999 > 18 19 O 0.60463890731827 0.59981903670152 0.36101981416279 15.999 > 19 20 O 0.10463890731827 0.90018096329848 0.63898018583721 15.999 > 20 21 O 0.09981903670152 0.13898018583721 0.39536109268173 15.999 > 21 22 O 0.84981903670152 0.35463890731827 0.38898018583721 15.999 > 22 23 O 0.34981903670152 0.14536109268173 0.61101981416279 15.999 > 23 24 O 0.64536109268173 0.88898018583721 0.65018096329848 15.999 > 24 25 O 0.35463890731827 0.38898018583721 0.84981903670152 15.999 > 25 26 O 0.61101981416279 0.34981903670152 0.14536109268173 15.999 > 26 27 O 0.88898018583721 0.65018096329848 0.64536109268173 15.999 > 27 28 O 0.39536109268173 0.09981903670152 0.13898018583721 15.999 > 28 29 O 0.13898018583721 0.39536109268173 0.09981903670152 15.999 > 29 30 O 0.36101981416279 0.60463890731827 0.59981903670152 15.999 > 30 31 O 0.89536109268173 0.40018096329848 0.86101981416279 15.999 > 31 32 O 0.86101981416279 0.89536109268173 0.40018096329848 15.999 > 32 33 Zn 0.24842552877523 0.24842552877523 0.24842552877523 65.380 > 33 34 Zn 0.99842552877523 0.50157447122477 0.49842552877523 65.380 > 34 35 Zn 0.50157447122477 0.49842552877523 0.99842552877523 65.380 > 35 36 Zn 0.49842552877523 0.99842552877523 0.50157447122477 65.380 > 36 37 Zn 0.74842552877523 0.25157447122477 0.75157447122477 65.380 > 37 38 Zn 0.25157447122477 0.75157447122477 0.74842552877523 65.380 > 38 39 Zn 0.75157447122477 0.74842552877523 0.25157447122477 65.380 > 39 40 Zn 0.00157447122477 0.00157447122477 0.00157447122477 65.380 > 40 41 Ge 0.62500000000000 0.12956471731446 0.12043528268554 72.640 > 41 42 Ge 0.62043528268554 0.87500000000000 0.87043528268554 72.640 > 42 43 Ge 0.62956471731446 0.37956471731446 0.37500000000000 72.640 > 43 44 Ge 0.37043528268554 0.87956471731446 0.12500000000000 72.640 > 44 45 Ge 0.87956471731446 0.12500000000000 0.37043528268554 72.640 > 45 46 Ge 0.12043528268554 0.62500000000000 0.12956471731446 72.640 > 46 47 Ge 0.37956471731446 0.37500000000000 0.62956471731446 72.640 > 47 48 Ge 0.87043528268554 0.62043528268554 0.87500000000000 72.640 > 48 49 Ge 0.12956471731446 0.12043528268554 0.62500000000000 72.640 > 49 50 Ge 0.37500000000000 0.62956471731446 0.37956471731446 72.640 > 50 51 Ge 0.87500000000000 0.87043528268554 0.62043528268554 72.640 > 51 52 Ge 0.12500000000000 0.37043528268554 0.87956471731446 72.640 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0809021 0.0000000 0.0000000 0.0000000 4.0809021 0.0000000 0.0000000 0.0000000 4.0809021 -------------------------- Born effective charges -------------------------- 1 O -2.0982822 0.0062535 -0.0300125 -0.0300125 -2.0982822 0.0062535 0.0062535 -0.0300125 -2.0982822 2 O -2.0982822 0.0300125 0.0062535 -0.0062535 -2.0982822 0.0300125 -0.0300125 -0.0062535 -2.0982822 3 O -2.0982822 0.0300125 -0.0062535 -0.0062535 -2.0982822 -0.0300125 0.0300125 0.0062535 -2.0982822 4 O -2.0982822 -0.0300125 -0.0062535 0.0062535 -2.0982822 0.0300125 0.0300125 -0.0062535 -2.0982822 5 O -2.0982822 -0.0062535 0.0300125 0.0300125 -2.0982822 0.0062535 -0.0062535 -0.0300125 -2.0982822 6 O -2.0982822 0.0062535 0.0300125 -0.0300125 -2.0982822 -0.0062535 -0.0062535 0.0300125 -2.0982822 7 O -2.0982822 -0.0062535 -0.0300125 0.0300125 -2.0982822 -0.0062535 0.0062535 0.0300125 -2.0982822 8 O -2.0982822 -0.0300125 0.0062535 0.0062535 -2.0982822 -0.0300125 -0.0300125 0.0062535 -2.0982822 9 O -2.2920467 -0.0482392 -0.2552560 0.0539030 -2.2198852 0.2410552 -0.3210616 0.2026348 -1.3206753 10 O -2.2920467 0.0482392 0.2552560 -0.0539030 -2.2198852 0.2410552 0.3210616 0.2026348 -1.3206753 11 O -2.2198852 0.2410552 0.0539030 0.2026348 -1.3206753 -0.3210616 -0.0482392 -0.2552560 -2.2920467 12 O -2.2198852 -0.2410552 0.0539030 -0.2026348 -1.3206753 0.3210616 -0.0482392 0.2552560 -2.2920467 13 O -1.3206753 -0.3210616 0.2026348 -0.2552560 -2.2920467 -0.0482392 0.2410552 0.0539030 -2.2198852 14 O -1.3206753 -0.3210616 -0.2026348 -0.2552560 -2.2920467 0.0482392 -0.2410552 -0.0539030 -2.2198852 15 O -2.2920467 -0.2552560 0.0482392 -0.3210616 -1.3206753 -0.2026348 -0.0539030 -0.2410552 -2.2198852 16 O -2.2920467 0.2552560 -0.0482392 0.3210616 -1.3206753 -0.2026348 0.0539030 -0.2410552 -2.2198852 17 O -2.2920467 0.2552560 0.0482392 0.3210616 -1.3206753 0.2026348 -0.0539030 0.2410552 -2.2198852 18 O -1.3206753 -0.2026348 0.3210616 -0.2410552 -2.2198852 0.0539030 0.2552560 -0.0482392 -2.2920467 19 O -2.2198852 -0.0539030 0.2410552 0.0482392 -2.2920467 0.2552560 0.2026348 0.3210616 -1.3206753 20 O -2.2198852 0.0539030 -0.2410552 -0.0482392 -2.2920467 0.2552560 -0.2026348 0.3210616 -1.3206753 21 O -2.2920467 -0.2552560 -0.0482392 -0.3210616 -1.3206753 0.2026348 0.0539030 0.2410552 -2.2198852 22 O -2.2920467 0.0482392 -0.2552560 -0.0539030 -2.2198852 -0.2410552 -0.3210616 -0.2026348 -1.3206753 23 O -2.2920467 -0.0482392 0.2552560 0.0539030 -2.2198852 -0.2410552 0.3210616 -0.2026348 -1.3206753 24 O -2.2198852 0.2410552 -0.0539030 0.2026348 -1.3206753 0.3210616 0.0482392 0.2552560 -2.2920467 25 O -2.2198852 -0.2410552 -0.0539030 -0.2026348 -1.3206753 -0.3210616 0.0482392 -0.2552560 -2.2920467 26 O -1.3206753 0.3210616 -0.2026348 0.2552560 -2.2920467 -0.0482392 -0.2410552 0.0539030 -2.2198852 27 O -1.3206753 0.3210616 0.2026348 0.2552560 -2.2920467 0.0482392 0.2410552 -0.0539030 -2.2198852 28 O -2.2198852 0.0539030 0.2410552 -0.0482392 -2.2920467 -0.2552560 0.2026348 -0.3210616 -1.3206753 29 O -1.3206753 0.2026348 -0.3210616 0.2410552 -2.2198852 0.0539030 -0.2552560 -0.0482392 -2.2920467 30 O -1.3206753 0.2026348 0.3210616 0.2410552 -2.2198852 -0.0539030 0.2552560 0.0482392 -2.2920467 31 O -2.2198852 -0.0539030 -0.2410552 0.0482392 -2.2920467 -0.2552560 -0.2026348 -0.3210616 -1.3206753 32 O -1.3206753 -0.2026348 -0.3210616 -0.2410552 -2.2198852 -0.0539030 -0.2552560 0.0482392 -2.2920467 33 Zn 2.2699081 -0.0170832 -0.1996357 -0.1996357 2.2699081 -0.0170832 -0.0170832 -0.1996357 2.2699081 34 Zn 2.2699081 0.1996357 -0.0170832 0.0170832 2.2699081 0.1996357 -0.1996357 0.0170832 2.2699081 35 Zn 2.2699081 0.1996357 0.0170832 0.0170832 2.2699081 -0.1996357 0.1996357 -0.0170832 2.2699081 36 Zn 2.2699081 -0.1996357 0.0170832 -0.0170832 2.2699081 0.1996357 0.1996357 0.0170832 2.2699081 37 Zn 2.2699081 0.0170832 0.1996357 0.1996357 2.2699081 -0.0170832 0.0170832 -0.1996357 2.2699081 38 Zn 2.2699081 -0.0170832 0.1996357 -0.1996357 2.2699081 0.0170832 0.0170832 0.1996357 2.2699081 39 Zn 2.2699081 0.0170832 -0.1996357 0.1996357 2.2699081 0.0170832 -0.0170832 0.1996357 2.2699081 40 Zn 2.2699081 -0.1996357 -0.0170832 -0.0170832 2.2699081 -0.1996357 -0.1996357 -0.0170832 2.2699081 41 Ge 3.7983030 -0.0057797 -0.0057797 0.1881768 3.7618298 0.5205076 0.1881768 0.5205076 3.7618298 42 Ge 3.7618298 -0.1881768 -0.5205076 0.0057797 3.7983030 -0.0057797 -0.5205076 0.1881768 3.7618298 43 Ge 3.7618298 -0.5205076 -0.1881768 -0.5205076 3.7618298 0.1881768 0.0057797 -0.0057797 3.7983030 44 Ge 3.7618298 0.5205076 -0.1881768 0.5205076 3.7618298 -0.1881768 0.0057797 0.0057797 3.7983030 45 Ge 3.7618298 -0.1881768 0.5205076 0.0057797 3.7983030 0.0057797 0.5205076 -0.1881768 3.7618298 46 Ge 3.7618298 0.1881768 0.5205076 -0.0057797 3.7983030 -0.0057797 0.5205076 0.1881768 3.7618298 47 Ge 3.7618298 0.1881768 -0.5205076 -0.0057797 3.7983030 0.0057797 -0.5205076 -0.1881768 3.7618298 48 Ge 3.7618298 -0.5205076 0.1881768 -0.5205076 3.7618298 -0.1881768 -0.0057797 0.0057797 3.7983030 49 Ge 3.7618298 0.5205076 0.1881768 0.5205076 3.7618298 0.1881768 -0.0057797 -0.0057797 3.7983030 50 Ge 3.7983030 0.0057797 -0.0057797 -0.1881768 3.7618298 -0.5205076 0.1881768 -0.5205076 3.7618298 51 Ge 3.7983030 -0.0057797 0.0057797 0.1881768 3.7618298 -0.5205076 -0.1881768 -0.5205076 3.7618298 52 Ge 3.7983030 0.0057797 0.0057797 -0.1881768 3.7618298 0.5205076 -0.1881768 0.5205076 3.7618298 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:34:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:34:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_332 (212) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.240405589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.240405589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.240405589999998 Atomic positions (fractional): 1 O 0.86183545806924 0.86183545806924 0.86183545806924 15.999 2 O 0.61183545806924 0.88816454193076 0.11183545806924 15.999 3 O 0.88816454193076 0.11183545806924 0.61183545806924 15.999 4 O 0.11183545806924 0.61183545806924 0.88816454193076 15.999 5 O 0.36183545806924 0.63816454193076 0.13816454193076 15.999 6 O 0.63816454193076 0.13816454193076 0.36183545806924 15.999 7 O 0.13816454193076 0.36183545806924 0.63816454193076 15.999 8 O 0.38816454193076 0.38816454193076 0.38816454193076 15.999 9 O 0.15018096329848 0.85463890731827 0.11101981416279 15.999 10 O 0.65018096329848 0.64536109268173 0.88898018583721 15.999 11 O 0.85463890731827 0.11101981416279 0.15018096329848 15.999 12 O 0.14536109268173 0.61101981416279 0.34981903670152 15.999 13 O 0.11101981416279 0.15018096329848 0.85463890731827 15.999 14 O 0.38898018583721 0.84981903670152 0.35463890731827 15.999 15 O 0.40018096329848 0.86101981416279 0.89536109268173 15.999 16 O 0.90018096329848 0.63898018583721 0.10463890731827 15.999 17 O 0.59981903670152 0.36101981416279 0.60463890731827 15.999 18 O 0.63898018583721 0.10463890731827 0.90018096329848 15.999 19 O 0.60463890731827 0.59981903670152 0.36101981416279 15.999 20 O 0.10463890731827 0.90018096329848 0.63898018583721 15.999 21 O 0.09981903670152 0.13898018583721 0.39536109268173 15.999 22 O 0.84981903670152 0.35463890731827 0.38898018583721 15.999 23 O 0.34981903670152 0.14536109268173 0.61101981416279 15.999 24 O 0.64536109268173 0.88898018583721 0.65018096329848 15.999 25 O 0.35463890731827 0.38898018583721 0.84981903670152 15.999 26 O 0.61101981416279 0.34981903670152 0.14536109268173 15.999 27 O 0.88898018583721 0.65018096329848 0.64536109268173 15.999 28 O 0.39536109268173 0.09981903670152 0.13898018583721 15.999 29 O 0.13898018583721 0.39536109268173 0.09981903670152 15.999 30 O 0.36101981416279 0.60463890731827 0.59981903670152 15.999 31 O 0.89536109268173 0.40018096329848 0.86101981416279 15.999 32 O 0.86101981416279 0.89536109268173 0.40018096329848 15.999 33 Zn 0.24842552877523 0.24842552877523 0.24842552877523 65.380 34 Zn 0.99842552877523 0.50157447122477 0.49842552877523 65.380 35 Zn 0.50157447122477 0.49842552877523 0.99842552877523 65.380 36 Zn 0.49842552877523 0.99842552877523 0.50157447122477 65.380 37 Zn 0.74842552877523 0.25157447122477 0.75157447122477 65.380 38 Zn 0.25157447122477 0.75157447122477 0.74842552877523 65.380 39 Zn 0.75157447122477 0.74842552877523 0.25157447122477 65.380 40 Zn 0.00157447122477 0.00157447122477 0.00157447122477 65.380 41 Ge 0.62500000000000 0.12956471731446 0.12043528268554 72.640 42 Ge 0.62043528268554 0.87500000000000 0.87043528268554 72.640 43 Ge 0.62956471731446 0.37956471731446 0.37500000000000 72.640 44 Ge 0.37043528268554 0.87956471731446 0.12500000000000 72.640 45 Ge 0.87956471731446 0.12500000000000 0.37043528268554 72.640 46 Ge 0.12043528268554 0.62500000000000 0.12956471731446 72.640 47 Ge 0.37956471731446 0.37500000000000 0.62956471731446 72.640 48 Ge 0.87043528268554 0.62043528268554 0.87500000000000 72.640 49 Ge 0.12956471731446 0.12043528268554 0.62500000000000 72.640 50 Ge 0.37500000000000 0.62956471731446 0.37956471731446 72.640 51 Ge 0.87500000000000 0.87043528268554 0.62043528268554 72.640 52 Ge 0.12500000000000 0.37043528268554 0.87956471731446 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.240405589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.240405589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.240405589999998 Atomic positions (fractional): 1 O 0.86183545806924 0.86183545806924 0.86183545806924 15.999 > 1 2 O 0.61183545806924 0.88816454193076 0.11183545806924 15.999 > 2 3 O 0.88816454193076 0.11183545806924 0.61183545806924 15.999 > 3 4 O 0.11183545806924 0.61183545806924 0.88816454193076 15.999 > 4 5 O 0.36183545806924 0.63816454193076 0.13816454193076 15.999 > 5 6 O 0.63816454193076 0.13816454193076 0.36183545806924 15.999 > 6 7 O 0.13816454193076 0.36183545806924 0.63816454193076 15.999 > 7 8 O 0.38816454193076 0.38816454193076 0.38816454193076 15.999 > 8 9 O 0.15018096329848 0.85463890731827 0.11101981416279 15.999 > 9 10 O 0.65018096329848 0.64536109268173 0.88898018583721 15.999 > 10 11 O 0.85463890731827 0.11101981416279 0.15018096329848 15.999 > 11 12 O 0.14536109268173 0.61101981416279 0.34981903670152 15.999 > 12 13 O 0.11101981416279 0.15018096329848 0.85463890731827 15.999 > 13 14 O 0.38898018583721 0.84981903670152 0.35463890731827 15.999 > 14 15 O 0.40018096329848 0.86101981416279 0.89536109268173 15.999 > 15 16 O 0.90018096329848 0.63898018583721 0.10463890731827 15.999 > 16 17 O 0.59981903670152 0.36101981416279 0.60463890731827 15.999 > 17 18 O 0.63898018583721 0.10463890731827 0.90018096329848 15.999 > 18 19 O 0.60463890731827 0.59981903670152 0.36101981416279 15.999 > 19 20 O 0.10463890731827 0.90018096329848 0.63898018583721 15.999 > 20 21 O 0.09981903670152 0.13898018583721 0.39536109268173 15.999 > 21 22 O 0.84981903670152 0.35463890731827 0.38898018583721 15.999 > 22 23 O 0.34981903670152 0.14536109268173 0.61101981416279 15.999 > 23 24 O 0.64536109268173 0.88898018583721 0.65018096329848 15.999 > 24 25 O 0.35463890731827 0.38898018583721 0.84981903670152 15.999 > 25 26 O 0.61101981416279 0.34981903670152 0.14536109268173 15.999 > 26 27 O 0.88898018583721 0.65018096329848 0.64536109268173 15.999 > 27 28 O 0.39536109268173 0.09981903670152 0.13898018583721 15.999 > 28 29 O 0.13898018583721 0.39536109268173 0.09981903670152 15.999 > 29 30 O 0.36101981416279 0.60463890731827 0.59981903670152 15.999 > 30 31 O 0.89536109268173 0.40018096329848 0.86101981416279 15.999 > 31 32 O 0.86101981416279 0.89536109268173 0.40018096329848 15.999 > 32 33 Zn 0.24842552877523 0.24842552877523 0.24842552877523 65.380 > 33 34 Zn 0.99842552877523 0.50157447122477 0.49842552877523 65.380 > 34 35 Zn 0.50157447122477 0.49842552877523 0.99842552877523 65.380 > 35 36 Zn 0.49842552877523 0.99842552877523 0.50157447122477 65.380 > 36 37 Zn 0.74842552877523 0.25157447122477 0.75157447122477 65.380 > 37 38 Zn 0.25157447122477 0.75157447122477 0.74842552877523 65.380 > 38 39 Zn 0.75157447122477 0.74842552877523 0.25157447122477 65.380 > 39 40 Zn 0.00157447122477 0.00157447122477 0.00157447122477 65.380 > 40 41 Ge 0.62500000000000 0.12956471731446 0.12043528268554 72.640 > 41 42 Ge 0.62043528268554 0.87500000000000 0.87043528268554 72.640 > 42 43 Ge 0.62956471731446 0.37956471731446 0.37500000000000 72.640 > 43 44 Ge 0.37043528268554 0.87956471731446 0.12500000000000 72.640 > 44 45 Ge 0.87956471731446 0.12500000000000 0.37043528268554 72.640 > 45 46 Ge 0.12043528268554 0.62500000000000 0.12956471731446 72.640 > 46 47 Ge 0.37956471731446 0.37500000000000 0.62956471731446 72.640 > 47 48 Ge 0.87043528268554 0.62043528268554 0.87500000000000 72.640 > 48 49 Ge 0.12956471731446 0.12043528268554 0.62500000000000 72.640 > 49 50 Ge 0.37500000000000 0.62956471731446 0.37956471731446 72.640 > 50 51 Ge 0.87500000000000 0.87043528268554 0.62043528268554 72.640 > 51 52 Ge 0.12500000000000 0.37043528268554 0.87956471731446 72.640 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0809021 0.0000000 0.0000000 0.0000000 4.0809021 0.0000000 0.0000000 0.0000000 4.0809021 -------------------------- Born effective charges -------------------------- 1 O -2.0982822 0.0062535 -0.0300125 -0.0300125 -2.0982822 0.0062535 0.0062535 -0.0300125 -2.0982822 2 O -2.0982822 0.0300125 0.0062535 -0.0062535 -2.0982822 0.0300125 -0.0300125 -0.0062535 -2.0982822 3 O -2.0982822 0.0300125 -0.0062535 -0.0062535 -2.0982822 -0.0300125 0.0300125 0.0062535 -2.0982822 4 O -2.0982822 -0.0300125 -0.0062535 0.0062535 -2.0982822 0.0300125 0.0300125 -0.0062535 -2.0982822 5 O -2.0982822 -0.0062535 0.0300125 0.0300125 -2.0982822 0.0062535 -0.0062535 -0.0300125 -2.0982822 6 O -2.0982822 0.0062535 0.0300125 -0.0300125 -2.0982822 -0.0062535 -0.0062535 0.0300125 -2.0982822 7 O -2.0982822 -0.0062535 -0.0300125 0.0300125 -2.0982822 -0.0062535 0.0062535 0.0300125 -2.0982822 8 O -2.0982822 -0.0300125 0.0062535 0.0062535 -2.0982822 -0.0300125 -0.0300125 0.0062535 -2.0982822 9 O -2.2920467 -0.0482392 -0.2552560 0.0539030 -2.2198852 0.2410552 -0.3210616 0.2026348 -1.3206753 10 O -2.2920467 0.0482392 0.2552560 -0.0539030 -2.2198852 0.2410552 0.3210616 0.2026348 -1.3206753 11 O -2.2198852 0.2410552 0.0539030 0.2026348 -1.3206753 -0.3210616 -0.0482392 -0.2552560 -2.2920467 12 O -2.2198852 -0.2410552 0.0539030 -0.2026348 -1.3206753 0.3210616 -0.0482392 0.2552560 -2.2920467 13 O -1.3206753 -0.3210616 0.2026348 -0.2552560 -2.2920467 -0.0482392 0.2410552 0.0539030 -2.2198852 14 O -1.3206753 -0.3210616 -0.2026348 -0.2552560 -2.2920467 0.0482392 -0.2410552 -0.0539030 -2.2198852 15 O -2.2920467 -0.2552560 0.0482392 -0.3210616 -1.3206753 -0.2026348 -0.0539030 -0.2410552 -2.2198852 16 O -2.2920467 0.2552560 -0.0482392 0.3210616 -1.3206753 -0.2026348 0.0539030 -0.2410552 -2.2198852 17 O -2.2920467 0.2552560 0.0482392 0.3210616 -1.3206753 0.2026348 -0.0539030 0.2410552 -2.2198852 18 O -1.3206753 -0.2026348 0.3210616 -0.2410552 -2.2198852 0.0539030 0.2552560 -0.0482392 -2.2920467 19 O -2.2198852 -0.0539030 0.2410552 0.0482392 -2.2920467 0.2552560 0.2026348 0.3210616 -1.3206753 20 O -2.2198852 0.0539030 -0.2410552 -0.0482392 -2.2920467 0.2552560 -0.2026348 0.3210616 -1.3206753 21 O -2.2920467 -0.2552560 -0.0482392 -0.3210616 -1.3206753 0.2026348 0.0539030 0.2410552 -2.2198852 22 O -2.2920467 0.0482392 -0.2552560 -0.0539030 -2.2198852 -0.2410552 -0.3210616 -0.2026348 -1.3206753 23 O -2.2920467 -0.0482392 0.2552560 0.0539030 -2.2198852 -0.2410552 0.3210616 -0.2026348 -1.3206753 24 O -2.2198852 0.2410552 -0.0539030 0.2026348 -1.3206753 0.3210616 0.0482392 0.2552560 -2.2920467 25 O -2.2198852 -0.2410552 -0.0539030 -0.2026348 -1.3206753 -0.3210616 0.0482392 -0.2552560 -2.2920467 26 O -1.3206753 0.3210616 -0.2026348 0.2552560 -2.2920467 -0.0482392 -0.2410552 0.0539030 -2.2198852 27 O -1.3206753 0.3210616 0.2026348 0.2552560 -2.2920467 0.0482392 0.2410552 -0.0539030 -2.2198852 28 O -2.2198852 0.0539030 0.2410552 -0.0482392 -2.2920467 -0.2552560 0.2026348 -0.3210616 -1.3206753 29 O -1.3206753 0.2026348 -0.3210616 0.2410552 -2.2198852 0.0539030 -0.2552560 -0.0482392 -2.2920467 30 O -1.3206753 0.2026348 0.3210616 0.2410552 -2.2198852 -0.0539030 0.2552560 0.0482392 -2.2920467 31 O -2.2198852 -0.0539030 -0.2410552 0.0482392 -2.2920467 -0.2552560 -0.2026348 -0.3210616 -1.3206753 32 O -1.3206753 -0.2026348 -0.3210616 -0.2410552 -2.2198852 -0.0539030 -0.2552560 0.0482392 -2.2920467 33 Zn 2.2699081 -0.0170832 -0.1996357 -0.1996357 2.2699081 -0.0170832 -0.0170832 -0.1996357 2.2699081 34 Zn 2.2699081 0.1996357 -0.0170832 0.0170832 2.2699081 0.1996357 -0.1996357 0.0170832 2.2699081 35 Zn 2.2699081 0.1996357 0.0170832 0.0170832 2.2699081 -0.1996357 0.1996357 -0.0170832 2.2699081 36 Zn 2.2699081 -0.1996357 0.0170832 -0.0170832 2.2699081 0.1996357 0.1996357 0.0170832 2.2699081 37 Zn 2.2699081 0.0170832 0.1996357 0.1996357 2.2699081 -0.0170832 0.0170832 -0.1996357 2.2699081 38 Zn 2.2699081 -0.0170832 0.1996357 -0.1996357 2.2699081 0.0170832 0.0170832 0.1996357 2.2699081 39 Zn 2.2699081 0.0170832 -0.1996357 0.1996357 2.2699081 0.0170832 -0.0170832 0.1996357 2.2699081 40 Zn 2.2699081 -0.1996357 -0.0170832 -0.0170832 2.2699081 -0.1996357 -0.1996357 -0.0170832 2.2699081 41 Ge 3.7983030 -0.0057797 -0.0057797 0.1881768 3.7618298 0.5205076 0.1881768 0.5205076 3.7618298 42 Ge 3.7618298 -0.1881768 -0.5205076 0.0057797 3.7983030 -0.0057797 -0.5205076 0.1881768 3.7618298 43 Ge 3.7618298 -0.5205076 -0.1881768 -0.5205076 3.7618298 0.1881768 0.0057797 -0.0057797 3.7983030 44 Ge 3.7618298 0.5205076 -0.1881768 0.5205076 3.7618298 -0.1881768 0.0057797 0.0057797 3.7983030 45 Ge 3.7618298 -0.1881768 0.5205076 0.0057797 3.7983030 0.0057797 0.5205076 -0.1881768 3.7618298 46 Ge 3.7618298 0.1881768 0.5205076 -0.0057797 3.7983030 -0.0057797 0.5205076 0.1881768 3.7618298 47 Ge 3.7618298 0.1881768 -0.5205076 -0.0057797 3.7983030 0.0057797 -0.5205076 -0.1881768 3.7618298 48 Ge 3.7618298 -0.5205076 0.1881768 -0.5205076 3.7618298 -0.1881768 -0.0057797 0.0057797 3.7983030 49 Ge 3.7618298 0.5205076 0.1881768 0.5205076 3.7618298 0.1881768 -0.0057797 -0.0057797 3.7983030 50 Ge 3.7983030 0.0057797 -0.0057797 -0.1881768 3.7618298 -0.5205076 0.1881768 -0.5205076 3.7618298 51 Ge 3.7983030 -0.0057797 0.0057797 0.1881768 3.7618298 -0.5205076 -0.1881768 -0.5205076 3.7618298 52 Ge 3.7983030 0.0057797 0.0057797 -0.1881768 3.7618298 0.5205076 -0.1881768 0.5205076 3.7618298 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 -0.000 -0.000) 0.000 3.323 ( 0.000 0.000 -0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.552 ( -0.000 0.000 -0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 -0.000 0.000) 0.000 3.652 ( 0.000 -0.000 0.000) 0.000 3.652 ( -0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 -0.000 -0.000) 0.000 4.162 ( -0.000 -0.000 -0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.637 ( -0.000 0.000 0.000) 0.000 4.637 ( 0.000 -0.000 0.000) 0.000 4.637 ( -0.000 0.000 -0.000) 0.000 4.751 ( 0.000 0.000 -0.000) 0.000 4.751 ( -0.000 0.000 -0.000) 0.000 4.751 ( 0.000 -0.000 -0.000) 0.000 4.770 ( 0.000 -0.000 0.000) 0.000 4.770 ( 0.000 0.000 0.000) 0.000 4.833 ( 0.000 -0.000 0.000) 0.000 4.833 ( -0.000 -0.000 -0.000) 0.000 4.833 ( -0.000 -0.000 0.000) 0.000 5.021 ( -0.000 0.000 0.000) 0.000 5.021 ( 0.000 0.000 0.000) 0.000 5.021 ( -0.000 0.000 0.000) 0.000 5.483 ( 0.000 -0.000 0.000) 0.000 5.483 ( 0.000 -0.000 -0.000) 0.000 5.483 ( 0.000 0.000 0.000) 0.000 5.484 ( 0.000 0.000 -0.000) 0.000 5.806 ( 0.000 0.000 0.000) 0.000 5.806 ( -0.000 0.000 0.000) 0.000 5.806 ( -0.000 -0.000 -0.000) 0.000 5.902 ( 0.000 -0.000 0.000) 0.000 5.902 ( 0.000 0.000 -0.000) 0.000 5.902 ( 0.000 0.000 0.000) 0.000 6.006 ( -0.000 0.000 -0.000) 0.000 6.006 ( 0.000 0.000 -0.000) 0.000 6.006 ( -0.000 0.000 0.000) 0.000 6.926 ( 0.000 -0.000 0.000) 0.000 7.182 ( 0.000 0.000 -0.000) 0.000 7.182 ( 0.000 -0.000 0.000) 0.000 7.199 ( -0.000 0.000 0.000) 0.000 7.199 ( -0.000 -0.000 0.000) 0.000 7.199 ( -0.000 0.000 0.000) 0.000 7.208 ( 0.000 0.000 -0.000) 0.000 7.208 ( 0.000 -0.000 0.000) 0.000 7.208 ( 0.000 0.000 0.000) 0.000 7.694 ( 0.000 -0.000 0.000) 0.000 7.694 ( 0.000 0.000 0.000) 0.000 8.082 ( 0.000 -0.000 -0.000) 0.000 8.082 ( 0.000 0.000 -0.000) 0.000 8.082 ( -0.000 0.000 -0.000) 0.000 8.358 ( 0.000 -0.000 0.000) 0.000 8.358 ( 0.000 0.000 -0.000) 0.000 8.358 ( 0.000 0.000 0.000) 0.000 8.513 ( 0.000 0.000 -0.000) 0.000 8.513 ( 0.000 0.000 0.000) 0.000 8.887 ( 0.000 0.000 -0.000) 0.000 8.887 ( 0.000 0.000 0.000) 0.000 8.887 ( 0.000 0.000 0.000) 0.000 9.249 ( 0.000 0.000 -0.000) 0.000 9.249 ( 0.000 -0.000 0.000) 0.000 9.249 ( 0.000 0.000 0.000) 0.000 9.298 ( 0.000 0.000 0.000) 0.000 9.326 ( -0.000 -0.000 0.000) 0.000 9.326 ( 0.000 -0.000 -0.000) 0.000 9.874 ( -0.000 0.000 -0.000) 0.000 9.874 ( 0.000 0.000 0.000) 0.000 9.874 ( 0.000 0.000 0.000) 0.000 10.286 ( 0.000 0.000 0.000) 0.000 10.286 ( 0.000 -0.000 -0.000) 0.000 10.286 ( 0.000 -0.000 -0.000) 0.000 11.229 ( -0.000 0.000 0.000) 0.000 11.229 ( -0.000 0.000 0.000) 0.000 11.229 ( -0.000 0.000 -0.000) 0.000 11.260 ( 0.000 -0.000 0.000) 0.000 11.658 ( -0.000 0.000 0.000) 0.000 11.658 ( 0.000 -0.000 0.000) 0.000 11.658 ( 0.000 0.000 0.000) 0.000 11.888 ( 0.000 0.000 0.000) 0.000 11.888 ( 0.000 -0.000 0.000) 0.000 12.434 ( -0.000 0.000 0.000) 0.000 12.434 ( -0.000 0.000 -0.000) 0.000 12.434 ( 0.000 0.000 -0.000) 0.000 12.691 ( -0.000 0.000 0.000) 0.000 12.691 ( -0.000 0.000 0.000) 0.000 12.691 ( -0.000 0.000 -0.000) 0.000 12.759 ( 0.000 -0.000 0.000) 0.000 12.828 ( -0.000 0.000 0.000) 0.000 12.828 ( -0.000 -0.000 0.000) 0.000 13.549 ( 0.000 -0.000 0.000) 0.000 13.549 ( 0.000 -0.000 0.000) 0.000 13.549 ( 0.000 0.000 -0.000) 0.000 13.936 ( 0.000 0.000 -0.000) 0.000 13.936 ( 0.000 0.000 0.000) 0.000 13.936 ( -0.000 0.000 0.000) 0.000 15.135 ( -0.000 0.000 -0.000) 0.000 15.295 ( 0.000 0.000 0.000) 0.000 15.295 ( 0.000 -0.000 -0.000) 0.000 15.295 ( 0.000 -0.000 -0.000) 0.000 15.602 ( 0.000 0.000 -0.000) 0.000 15.602 ( -0.000 0.000 0.000) 0.000 15.602 ( -0.000 0.000 -0.000) 0.000 15.855 ( 0.000 0.000 0.000) 0.000 16.280 ( 0.000 -0.000 0.000) 0.000 16.280 ( -0.000 0.000 -0.000) 0.000 16.280 ( 0.000 -0.000 -0.000) 0.000 16.722 ( 0.000 0.000 0.000) 0.000 16.722 ( 0.000 -0.000 0.000) 0.000 16.755 ( 0.000 -0.000 0.000) 0.000 16.775 ( 0.000 0.000 0.000) 0.000 16.775 ( 0.000 -0.000 0.000) 0.000 16.775 ( -0.000 0.000 0.000) 0.000 17.416 ( -0.000 0.000 0.000) 0.000 17.710 ( 0.000 -0.000 -0.000) 0.000 17.710 ( 0.000 0.000 0.000) 0.000 17.710 ( 0.000 -0.000 0.000) 0.000 17.907 ( -0.000 0.000 0.000) 0.000 17.907 ( -0.000 0.000 -0.000) 0.000 17.907 ( 0.000 0.000 0.000) 0.000 17.989 ( 0.000 0.000 0.000) 0.000 17.989 ( 0.000 0.000 0.000) 0.000 18.195 ( 0.000 0.000 0.000) 0.000 18.195 ( 0.000 -0.000 0.000) 0.000 18.195 ( 0.000 -0.000 0.000) 0.000 19.046 ( 0.000 0.000 -0.000) 0.000 19.046 ( -0.000 0.000 0.000) 0.000 19.046 ( 0.000 0.000 -0.000) 0.000 19.645 ( 0.000 -0.000 0.000) 0.000 19.645 ( 0.000 -0.000 -0.000) 0.000 20.306 ( 0.000 0.000 0.000) 0.000 20.306 ( 0.000 -0.000 0.000) 0.000 20.306 ( 0.000 0.000 0.000) 0.000 20.867 ( 0.000 -0.000 0.000) 0.000 20.867 ( 0.000 -0.000 0.000) 0.000 20.867 ( 0.000 0.000 -0.000) 0.000 21.086 ( 0.000 -0.000 -0.000) 0.000 21.086 ( 0.000 -0.000 0.000) 0.000 21.133 ( 0.000 0.000 0.000) 0.000 21.133 ( 0.000 -0.000 -0.000) 0.000 21.133 ( 0.000 0.000 0.000) 0.000 21.496 ( 0.000 0.000 -0.000) 0.000 21.496 ( 0.000 -0.000 0.000) 0.000 21.496 ( 0.000 0.000 -0.000) 0.000 21.896 ( 0.000 -0.000 0.000) 0.000 21.896 ( 0.000 0.000 0.000) 0.000 21.896 ( 0.000 0.000 -0.000) 0.000 22.167 ( 0.000 0.000 -0.000) 0.000 22.167 ( 0.000 -0.000 -0.000) 0.000 22.167 ( 0.000 0.000 0.000) 0.000 22.200 ( 0.000 -0.000 0.000) 0.000 22.347 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 33.974 0.000 0.000) 33.974 0.738 ( 35.110 0.000 0.000) 35.110 1.207 ( 58.452 0.000 0.000) 58.452 3.026 ( -21.904 0.000 0.000) 21.904 3.140 ( -13.094 0.000 0.000) 13.094 3.313 ( 2.498 0.000 0.000) 2.498 3.439 ( -3.689 0.000 0.000) 3.689 3.518 ( -5.082 0.000 0.000) 5.082 3.623 ( -2.386 0.000 0.000) 2.386 3.687 ( 6.282 0.000 0.000) 6.282 3.723 ( 1.687 0.000 0.000) 1.687 3.741 ( 7.486 0.000 0.000) 7.486 4.039 ( -12.315 0.000 0.000) 12.315 4.182 ( 1.760 0.000 0.000) 1.760 4.246 ( -1.785 0.000 0.000) 1.785 4.408 ( -13.348 0.000 0.000) 13.348 4.518 ( -11.831 0.000 0.000) 11.831 4.525 ( -8.129 0.000 0.000) 8.129 4.604 ( -6.608 0.000 0.000) 6.608 4.737 ( -2.522 0.000 0.000) 2.522 4.752 ( -8.739 0.000 0.000) 8.739 4.774 ( 2.820 0.000 0.000) 2.820 4.808 ( 2.249 0.000 0.000) 2.249 4.825 ( 3.144 0.000 0.000) 3.144 4.922 ( 4.102 0.000 0.000) 4.102 4.958 ( 1.254 0.000 0.000) 1.254 4.960 ( -0.560 0.000 0.000) 0.560 5.043 ( 1.122 0.000 0.000) 1.122 5.074 ( -1.101 0.000 0.000) 1.101 5.226 ( -11.657 0.000 0.000) 11.657 5.272 ( -9.946 0.000 0.000) 9.946 5.384 ( -20.920 0.000 0.000) 20.920 5.509 ( -1.661 0.000 0.000) 1.661 5.622 ( -5.131 0.000 0.000) 5.131 5.697 ( -1.420 0.000 0.000) 1.420 5.767 ( -3.340 0.000 0.000) 3.340 5.867 ( 2.685 0.000 0.000) 2.685 6.131 ( 9.990 0.000 0.000) 9.990 6.135 ( 15.946 0.000 0.000) 15.946 6.179 ( 17.495 0.000 0.000) 17.495 6.249 ( 3.501 0.000 0.000) 3.501 6.352 ( 18.606 0.000 0.000) 18.606 6.917 ( -1.314 0.000 0.000) 1.314 6.982 ( -12.880 0.000 0.000) 12.880 7.102 ( -3.157 0.000 0.000) 3.157 7.123 ( -3.180 0.000 0.000) 3.180 7.169 ( -1.333 0.000 0.000) 1.333 7.209 ( -0.933 0.000 0.000) 0.933 7.246 ( 2.251 0.000 0.000) 2.251 7.345 ( 4.483 0.000 0.000) 4.483 7.382 ( 9.561 0.000 0.000) 9.561 7.702 ( 0.198 0.000 0.000) 0.198 7.744 ( 0.467 0.000 0.000) 0.467 8.018 ( -1.721 0.000 0.000) 1.721 8.150 ( 6.626 0.000 0.000) 6.626 8.197 ( 6.623 0.000 0.000) 6.623 8.214 ( -8.838 0.000 0.000) 8.838 8.312 ( -1.753 0.000 0.000) 1.753 8.452 ( 4.235 0.000 0.000) 4.235 8.524 ( 0.929 0.000 0.000) 0.929 8.541 ( 0.118 0.000 0.000) 0.118 8.754 ( -7.052 0.000 0.000) 7.052 8.857 ( -1.536 0.000 0.000) 1.536 8.958 ( 0.062 0.000 0.000) 0.062 9.115 ( -6.443 0.000 0.000) 6.443 9.200 ( -10.938 0.000 0.000) 10.938 9.295 ( -0.969 0.000 0.000) 0.969 9.299 ( -1.296 0.000 0.000) 1.296 9.445 ( 12.836 0.000 0.000) 12.836 9.578 ( 10.264 0.000 0.000) 10.264 9.816 ( 3.849 0.000 0.000) 3.849 10.127 ( 13.418 0.000 0.000) 13.418 10.142 ( -4.510 0.000 0.000) 4.510 10.361 ( 6.096 0.000 0.000) 6.096 10.418 ( 3.237 0.000 0.000) 3.237 10.455 ( -3.732 0.000 0.000) 3.732 11.160 ( -6.102 0.000 0.000) 6.102 11.208 ( -5.250 0.000 0.000) 5.250 11.237 ( 1.104 0.000 0.000) 1.104 11.281 ( 1.239 0.000 0.000) 1.239 11.480 ( -5.885 0.000 0.000) 5.885 11.600 ( -4.495 0.000 0.000) 4.495 11.881 ( 10.018 0.000 0.000) 10.018 11.960 ( 5.915 0.000 0.000) 5.915 11.979 ( 8.386 0.000 0.000) 8.386 12.415 ( 1.322 0.000 0.000) 1.322 12.489 ( 1.988 0.000 0.000) 1.988 12.559 ( -6.590 0.000 0.000) 6.590 12.679 ( -8.055 0.000 0.000) 8.055 12.681 ( -0.078 0.000 0.000) 0.078 12.789 ( -2.686 0.000 0.000) 2.686 12.801 ( 4.445 0.000 0.000) 4.445 12.921 ( 8.156 0.000 0.000) 8.156 13.196 ( 2.893 0.000 0.000) 2.893 13.483 ( -5.986 0.000 0.000) 5.986 13.529 ( -1.502 0.000 0.000) 1.502 13.633 ( 7.098 0.000 0.000) 7.098 13.853 ( -4.267 0.000 0.000) 4.267 13.899 ( -3.619 0.000 0.000) 3.619 14.007 ( 2.497 0.000 0.000) 2.497 15.150 ( 1.306 0.000 0.000) 1.306 15.279 ( -1.264 0.000 0.000) 1.264 15.304 ( 0.873 0.000 0.000) 0.873 15.325 ( 3.080 0.000 0.000) 3.080 15.571 ( -1.267 0.000 0.000) 1.267 15.624 ( 0.522 0.000 0.000) 0.522 15.809 ( -3.489 0.000 0.000) 3.489 15.899 ( -4.685 0.000 0.000) 4.685 16.017 ( -11.028 0.000 0.000) 11.028 16.461 ( -15.341 0.000 0.000) 15.341 16.557 ( 12.294 0.000 0.000) 12.294 16.628 ( -6.138 0.000 0.000) 6.138 16.706 ( -2.960 0.000 0.000) 2.960 16.732 ( 0.970 0.000 0.000) 0.970 16.863 ( 5.188 0.000 0.000) 5.188 16.983 ( 11.053 0.000 0.000) 11.053 17.408 ( -0.895 0.000 0.000) 0.895 17.632 ( -3.123 0.000 0.000) 3.123 17.706 ( -0.422 0.000 0.000) 0.422 17.747 ( -8.461 0.000 0.000) 8.461 17.776 ( 2.199 0.000 0.000) 2.199 17.844 ( -3.350 0.000 0.000) 3.350 17.937 ( -4.580 0.000 0.000) 4.580 18.007 ( -2.210 0.000 0.000) 2.210 18.058 ( -1.530 0.000 0.000) 1.530 18.081 ( 8.291 0.000 0.000) 8.291 18.179 ( -1.460 0.000 0.000) 1.460 18.317 ( 4.775 0.000 0.000) 4.775 19.018 ( 0.271 0.000 0.000) 0.271 19.048 ( 0.187 0.000 0.000) 0.187 19.146 ( 6.464 0.000 0.000) 6.464 19.696 ( 4.203 0.000 0.000) 4.203 19.697 ( 4.696 0.000 0.000) 4.696 19.758 ( -2.778 0.000 0.000) 2.778 20.204 ( -7.051 0.000 0.000) 7.051 20.303 ( -2.799 0.000 0.000) 2.799 20.350 ( 2.073 0.000 0.000) 2.073 20.734 ( -6.436 0.000 0.000) 6.436 20.867 ( 0.025 0.000 0.000) 0.025 20.946 ( 0.095 0.000 0.000) 0.095 21.080 ( -0.423 0.000 0.000) 0.423 21.093 ( 2.533 0.000 0.000) 2.533 21.122 ( 3.328 0.000 0.000) 3.328 21.260 ( 6.685 0.000 0.000) 6.685 21.394 ( -6.028 0.000 0.000) 6.028 21.482 ( -1.394 0.000 0.000) 1.394 21.489 ( -2.748 0.000 0.000) 2.748 21.810 ( -4.866 0.000 0.000) 4.866 21.921 ( 2.282 0.000 0.000) 2.282 21.929 ( 3.510 0.000 0.000) 3.510 21.992 ( 7.207 0.000 0.000) 7.207 22.173 ( 0.970 0.000 0.000) 0.970 22.185 ( 1.272 0.000 0.000) 1.272 22.225 ( 1.876 0.000 0.000) 1.876 22.339 ( -0.827 0.000 0.000) 0.827 22.422 ( -2.428 0.000 0.000) 2.428 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 31.348 0.000 0.000) 31.348 1.433 ( 33.334 0.000 0.000) 33.334 2.269 ( 35.321 0.000 0.000) 35.321 2.523 ( -27.115 0.000 0.000) 27.115 2.823 ( -6.714 0.000 0.000) 6.714 3.406 ( 6.698 0.000 0.000) 6.698 3.420 ( -4.697 0.000 0.000) 4.697 3.421 ( 1.902 0.000 0.000) 1.902 3.606 ( 1.077 0.000 0.000) 1.077 3.694 ( -3.606 0.000 0.000) 3.606 3.696 ( -9.872 0.000 0.000) 9.872 3.774 ( -6.803 0.000 0.000) 6.803 3.806 ( -3.240 0.000 0.000) 3.240 4.222 ( 0.229 0.000 0.000) 0.229 4.227 ( -1.977 0.000 0.000) 1.977 4.228 ( 2.615 0.000 0.000) 2.615 4.354 ( -4.054 0.000 0.000) 4.054 4.384 ( -5.210 0.000 0.000) 5.210 4.460 ( -13.804 0.000 0.000) 13.804 4.500 ( -3.499 0.000 0.000) 3.499 4.607 ( -39.264 0.000 0.000) 39.264 4.645 ( -6.694 0.000 0.000) 6.694 4.826 ( 0.211 0.000 0.000) 0.211 4.857 ( 4.326 0.000 0.000) 4.326 4.884 ( 1.073 0.000 0.000) 1.073 4.921 ( -3.600 0.000 0.000) 3.600 4.955 ( -0.595 0.000 0.000) 0.595 4.967 ( 0.793 0.000 0.000) 0.793 5.097 ( 3.650 0.000 0.000) 3.650 5.104 ( -2.216 0.000 0.000) 2.216 5.141 ( -3.475 0.000 0.000) 3.475 5.181 ( -0.812 0.000 0.000) 0.812 5.471 ( -1.277 0.000 0.000) 1.277 5.534 ( -3.775 0.000 0.000) 3.775 5.714 ( -1.372 0.000 0.000) 1.372 5.715 ( 0.330 0.000 0.000) 0.330 6.024 ( 10.901 0.000 0.000) 10.901 6.277 ( 5.435 0.000 0.000) 5.435 6.302 ( 0.399 0.000 0.000) 0.399 6.385 ( 6.099 0.000 0.000) 6.099 6.484 ( 12.598 0.000 0.000) 12.598 6.726 ( 15.064 0.000 0.000) 15.064 6.794 ( -3.210 0.000 0.000) 3.210 6.847 ( -5.761 0.000 0.000) 5.761 7.064 ( -0.110 0.000 0.000) 0.110 7.094 ( 0.330 0.000 0.000) 0.330 7.145 ( -1.204 0.000 0.000) 1.204 7.179 ( -1.887 0.000 0.000) 1.887 7.303 ( 4.100 0.000 0.000) 4.100 7.446 ( 5.962 0.000 0.000) 5.962 7.540 ( 5.001 0.000 0.000) 5.001 7.661 ( -8.041 0.000 0.000) 8.041 7.691 ( -0.730 0.000 0.000) 0.730 7.929 ( -10.322 0.000 0.000) 10.322 8.112 ( 3.194 0.000 0.000) 3.194 8.296 ( 6.646 0.000 0.000) 6.646 8.343 ( 7.580 0.000 0.000) 7.580 8.344 ( 2.512 0.000 0.000) 2.512 8.499 ( -1.781 0.000 0.000) 1.781 8.509 ( -0.545 0.000 0.000) 0.545 8.534 ( -0.543 0.000 0.000) 0.543 8.638 ( -2.139 0.000 0.000) 2.139 8.847 ( -1.256 0.000 0.000) 1.256 8.853 ( -9.817 0.000 0.000) 9.817 8.960 ( -9.677 0.000 0.000) 9.677 9.007 ( -4.192 0.000 0.000) 4.192 9.282 ( 0.332 0.000 0.000) 0.332 9.289 ( 0.121 0.000 0.000) 0.121 9.760 ( 17.224 0.000 0.000) 17.224 9.804 ( 10.672 0.000 0.000) 10.672 9.933 ( 5.207 0.000 0.000) 5.207 10.135 ( 3.412 0.000 0.000) 3.412 10.326 ( -0.906 0.000 0.000) 0.906 10.360 ( -5.407 0.000 0.000) 5.407 10.410 ( 2.184 0.000 0.000) 2.184 10.477 ( 4.237 0.000 0.000) 4.237 11.026 ( -5.463 0.000 0.000) 5.463 11.082 ( -6.372 0.000 0.000) 6.372 11.301 ( 4.961 0.000 0.000) 4.961 11.309 ( 1.522 0.000 0.000) 1.522 11.399 ( -2.944 0.000 0.000) 2.944 11.505 ( -4.705 0.000 0.000) 4.705 12.054 ( 7.810 0.000 0.000) 7.810 12.096 ( 7.230 0.000 0.000) 7.230 12.189 ( 11.283 0.000 0.000) 11.283 12.391 ( -6.473 0.000 0.000) 6.473 12.468 ( -11.760 0.000 0.000) 11.760 12.491 ( -2.208 0.000 0.000) 2.208 12.526 ( 5.265 0.000 0.000) 5.265 12.706 ( 2.736 0.000 0.000) 2.736 12.727 ( -3.609 0.000 0.000) 3.609 12.851 ( -0.180 0.000 0.000) 0.180 13.109 ( 8.643 0.000 0.000) 8.643 13.294 ( 7.751 0.000 0.000) 7.751 13.340 ( -6.976 0.000 0.000) 6.976 13.526 ( 1.947 0.000 0.000) 1.947 13.735 ( -8.211 0.000 0.000) 8.211 13.743 ( -2.223 0.000 0.000) 2.223 13.841 ( 3.365 0.000 0.000) 3.365 14.023 ( -1.123 0.000 0.000) 1.123 15.179 ( 1.485 0.000 0.000) 1.485 15.246 ( -1.816 0.000 0.000) 1.816 15.347 ( 4.028 0.000 0.000) 4.028 15.418 ( 5.765 0.000 0.000) 5.765 15.578 ( 2.846 0.000 0.000) 2.846 15.611 ( -2.100 0.000 0.000) 2.100 15.713 ( -9.951 0.000 0.000) 9.951 15.751 ( -4.663 0.000 0.000) 4.663 15.859 ( -4.261 0.000 0.000) 4.261 16.125 ( -16.514 0.000 0.000) 16.514 16.572 ( 0.426 0.000 0.000) 0.426 16.654 ( -2.297 0.000 0.000) 2.297 16.734 ( 4.700 0.000 0.000) 4.700 16.757 ( 1.289 0.000 0.000) 1.289 17.014 ( 9.963 0.000 0.000) 9.963 17.191 ( 9.715 0.000 0.000) 9.715 17.367 ( -3.903 0.000 0.000) 3.903 17.564 ( -8.281 0.000 0.000) 8.281 17.607 ( -0.402 0.000 0.000) 0.402 17.694 ( -0.396 0.000 0.000) 0.396 17.749 ( -5.390 0.000 0.000) 5.390 17.799 ( 0.309 0.000 0.000) 0.309 17.844 ( -3.526 0.000 0.000) 3.526 17.856 ( -7.806 0.000 0.000) 7.806 18.105 ( 1.943 0.000 0.000) 1.943 18.147 ( -1.345 0.000 0.000) 1.345 18.255 ( 7.642 0.000 0.000) 7.642 18.381 ( 1.376 0.000 0.000) 1.376 19.040 ( 1.328 0.000 0.000) 1.328 19.055 ( 0.408 0.000 0.000) 0.408 19.299 ( 8.352 0.000 0.000) 8.352 19.635 ( -6.969 0.000 0.000) 6.969 19.808 ( 5.736 0.000 0.000) 5.736 19.852 ( 8.525 0.000 0.000) 8.525 20.052 ( -7.269 0.000 0.000) 7.269 20.202 ( -6.950 0.000 0.000) 6.950 20.411 ( 3.911 0.000 0.000) 3.911 20.611 ( -5.725 0.000 0.000) 5.725 20.873 ( 0.700 0.000 0.000) 0.700 20.920 ( -1.477 0.000 0.000) 1.477 21.077 ( 0.316 0.000 0.000) 0.316 21.149 ( 0.008 0.000 0.000) 0.008 21.208 ( 4.875 0.000 0.000) 4.875 21.312 ( -0.181 0.000 0.000) 0.181 21.379 ( 1.597 0.000 0.000) 1.597 21.432 ( 0.993 0.000 0.000) 0.993 21.439 ( -2.843 0.000 0.000) 2.843 21.690 ( -6.626 0.000 0.000) 6.626 21.976 ( 2.821 0.000 0.000) 2.821 21.999 ( 2.625 0.000 0.000) 2.625 22.141 ( 6.693 0.000 0.000) 6.693 22.206 ( 2.215 0.000 0.000) 2.215 22.217 ( 1.921 0.000 0.000) 1.921 22.251 ( 0.336 0.000 0.000) 0.336 22.312 ( -1.943 0.000 0.000) 1.943 22.357 ( -3.778 0.000 0.000) 3.778 ======================= Grid point 3 (4/20) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( -29.178 0.000 0.000) 29.178 1.951 ( 29.178 0.000 0.000) 29.178 2.070 ( -28.685 0.000 0.000) 28.685 2.070 ( 28.685 0.000 0.000) 28.685 3.268 ( -15.963 0.000 0.000) 15.963 3.268 ( 15.963 0.000 0.000) 15.963 3.502 ( -6.164 0.000 0.000) 6.164 3.502 ( 6.164 0.000 0.000) 6.164 3.677 ( -3.275 0.000 0.000) 3.275 3.677 ( 3.275 0.000 0.000) 3.275 3.679 ( -6.451 0.000 0.000) 6.451 3.679 ( 6.451 0.000 0.000) 6.451 3.755 ( -35.797 0.000 0.000) 35.797 3.755 ( 35.797 0.000 0.000) 35.797 4.265 ( -0.019 0.000 0.000) 0.019 4.265 ( 0.019 0.000 0.000) 0.019 4.270 ( -4.819 0.000 0.000) 4.819 4.270 ( 4.819 0.000 0.000) 4.819 4.329 ( -0.370 0.000 0.000) 0.370 4.329 ( 0.370 0.000 0.000) 0.370 4.507 ( -4.872 0.000 0.000) 4.872 4.507 ( 4.872 0.000 0.000) 4.872 4.852 ( -2.609 0.000 0.000) 2.609 4.852 ( 2.609 0.000 0.000) 2.609 4.893 ( -0.481 0.000 0.000) 0.481 4.893 ( 0.481 0.000 0.000) 0.481 4.965 ( -1.593 0.000 0.000) 1.593 4.965 ( 1.593 0.000 0.000) 1.593 5.096 ( -1.196 0.000 0.000) 1.196 5.096 ( 1.196 0.000 0.000) 1.196 5.158 ( -2.031 0.000 0.000) 2.031 5.158 ( 2.031 0.000 0.000) 2.031 5.476 ( -1.727 0.000 0.000) 1.727 5.476 ( 1.727 0.000 0.000) 1.727 5.709 ( -0.455 0.000 0.000) 0.455 5.709 ( 0.455 0.000 0.000) 0.455 6.228 ( -7.797 0.000 0.000) 7.797 6.228 ( 7.797 0.000 0.000) 7.797 6.375 ( -4.200 0.000 0.000) 4.200 6.375 ( 4.200 0.000 0.000) 4.200 6.697 ( -8.845 0.000 0.000) 8.845 6.697 ( 8.845 0.000 0.000) 8.845 6.832 ( -2.727 0.000 0.000) 2.727 6.832 ( 2.727 0.000 0.000) 2.727 7.117 ( -1.492 0.000 0.000) 1.492 7.117 ( 1.492 0.000 0.000) 1.492 7.125 ( -3.941 0.000 0.000) 3.941 7.125 ( 3.941 0.000 0.000) 3.941 7.455 ( -10.756 0.000 0.000) 10.756 7.455 ( 10.756 0.000 0.000) 10.756 7.565 ( -3.261 0.000 0.000) 3.261 7.565 ( 3.261 0.000 0.000) 3.261 7.726 ( -6.443 0.000 0.000) 6.443 7.726 ( 6.443 0.000 0.000) 6.443 8.254 ( -8.475 0.000 0.000) 8.475 8.254 ( 8.475 0.000 0.000) 8.475 8.416 ( -5.353 0.000 0.000) 5.353 8.416 ( 5.353 0.000 0.000) 5.353 8.484 ( -4.511 0.000 0.000) 4.511 8.484 ( 4.511 0.000 0.000) 4.511 8.624 ( -11.222 0.000 0.000) 11.222 8.624 ( 11.222 0.000 0.000) 11.222 8.705 ( -7.329 0.000 0.000) 7.329 8.705 ( 7.329 0.000 0.000) 7.329 8.939 ( -2.671 0.000 0.000) 2.671 8.939 ( 2.671 0.000 0.000) 2.671 9.291 ( -0.157 0.000 0.000) 0.157 9.291 ( 0.157 0.000 0.000) 0.157 9.959 ( -3.553 0.000 0.000) 3.553 9.959 ( 3.553 0.000 0.000) 3.553 10.103 ( -15.644 0.000 0.000) 15.644 10.103 ( 15.644 0.000 0.000) 15.644 10.240 ( -6.191 0.000 0.000) 6.191 10.240 ( 6.191 0.000 0.000) 6.191 10.502 ( -2.134 0.000 0.000) 2.134 10.502 ( 2.134 0.000 0.000) 2.134 10.988 ( -1.961 0.000 0.000) 1.961 10.988 ( 1.961 0.000 0.000) 1.961 11.347 ( -2.239 0.000 0.000) 2.239 11.347 ( 2.239 0.000 0.000) 2.239 11.408 ( -5.069 0.000 0.000) 5.069 11.408 ( 5.069 0.000 0.000) 5.069 12.232 ( -6.988 0.000 0.000) 6.988 12.232 ( 6.988 0.000 0.000) 6.988 12.249 ( -3.855 0.000 0.000) 3.855 12.249 ( 3.855 0.000 0.000) 3.855 12.391 ( -7.795 0.000 0.000) 7.795 12.391 ( 7.795 0.000 0.000) 7.795 12.640 ( -5.063 0.000 0.000) 5.063 12.640 ( 5.063 0.000 0.000) 5.063 12.789 ( -4.845 0.000 0.000) 4.845 12.789 ( 4.845 0.000 0.000) 4.845 13.230 ( -4.382 0.000 0.000) 4.382 13.230 ( 4.382 0.000 0.000) 4.382 13.517 ( -12.505 0.000 0.000) 12.505 13.517 ( 12.505 0.000 0.000) 12.505 13.617 ( -6.607 0.000 0.000) 6.607 13.617 ( 6.607 0.000 0.000) 6.607 13.959 ( -5.176 0.000 0.000) 5.176 13.959 ( 5.176 0.000 0.000) 5.176 15.210 ( -1.672 0.000 0.000) 1.672 15.210 ( 1.672 0.000 0.000) 1.672 15.488 ( -9.899 0.000 0.000) 9.899 15.488 ( 9.899 0.000 0.000) 9.899 15.535 ( -5.211 0.000 0.000) 5.211 15.535 ( 5.211 0.000 0.000) 5.211 15.675 ( -4.864 0.000 0.000) 4.864 15.675 ( 4.864 0.000 0.000) 4.864 15.869 ( -6.650 0.000 0.000) 6.650 15.869 ( 6.650 0.000 0.000) 6.650 16.607 ( -2.354 0.000 0.000) 2.354 16.607 ( 2.354 0.000 0.000) 2.354 16.773 ( -0.040 0.000 0.000) 0.040 16.773 ( 0.040 0.000 0.000) 0.040 17.226 ( -9.726 0.000 0.000) 9.726 17.226 ( 9.726 0.000 0.000) 9.726 17.382 ( -9.209 0.000 0.000) 9.209 17.382 ( 9.209 0.000 0.000) 9.209 17.650 ( -3.921 0.000 0.000) 3.921 17.650 ( 3.921 0.000 0.000) 3.921 17.727 ( -4.203 0.000 0.000) 4.203 17.727 ( 4.203 0.000 0.000) 4.203 17.806 ( -0.598 0.000 0.000) 0.598 17.806 ( 0.598 0.000 0.000) 0.598 18.128 ( -0.709 0.000 0.000) 0.709 18.128 ( 0.709 0.000 0.000) 0.709 18.365 ( -3.094 0.000 0.000) 3.094 18.365 ( 3.094 0.000 0.000) 3.094 19.057 ( -0.291 0.000 0.000) 0.291 19.057 ( 0.291 0.000 0.000) 0.291 19.474 ( -8.650 0.000 0.000) 8.650 19.474 ( 8.650 0.000 0.000) 8.650 19.922 ( -5.691 0.000 0.000) 5.691 19.922 ( 5.691 0.000 0.000) 5.691 20.035 ( -9.102 0.000 0.000) 9.102 20.035 ( 9.102 0.000 0.000) 9.102 20.503 ( -5.019 0.000 0.000) 5.019 20.503 ( 5.019 0.000 0.000) 5.019 20.894 ( -1.220 0.000 0.000) 1.220 20.894 ( 1.220 0.000 0.000) 1.220 21.104 ( -2.461 0.000 0.000) 2.461 21.104 ( 2.461 0.000 0.000) 2.461 21.308 ( -4.827 0.000 0.000) 4.827 21.308 ( 4.827 0.000 0.000) 4.827 21.369 ( -3.890 0.000 0.000) 3.890 21.369 ( 3.890 0.000 0.000) 3.890 21.551 ( -6.975 0.000 0.000) 6.975 21.551 ( 6.975 0.000 0.000) 6.975 22.017 ( -0.827 0.000 0.000) 0.827 22.017 ( 0.827 0.000 0.000) 0.827 22.232 ( -2.234 0.000 0.000) 2.234 22.232 ( 2.234 0.000 0.000) 2.234 22.264 ( -2.587 0.000 0.000) 2.587 22.264 ( 2.587 0.000 0.000) 2.587 22.274 ( -4.369 0.000 0.000) 4.369 22.274 ( 4.369 0.000 0.000) 4.369 ======================= Grid point 8 (5/20) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 18.873 18.873 0.000) 26.690 0.990 ( 23.063 23.063 0.000) 32.616 1.773 ( 40.624 40.624 0.000) 57.451 2.902 ( -13.978 -13.978 0.000) 19.767 3.039 ( -12.107 -12.107 0.000) 17.122 3.193 ( -2.348 -2.348 0.000) 3.320 3.434 ( -7.804 -7.804 0.000) 11.037 3.533 ( 1.570 1.570 0.000) 2.220 3.549 ( -1.909 -1.909 0.000) 2.699 3.642 ( 0.177 0.177 0.000) 0.251 3.800 ( 3.276 3.276 0.000) 4.633 3.812 ( 3.528 3.528 0.000) 4.990 4.009 ( -6.945 -6.945 0.000) 9.822 4.093 ( -4.565 -4.565 0.000) 6.456 4.185 ( -6.166 -6.166 0.000) 8.720 4.302 ( -9.763 -9.763 0.000) 13.807 4.386 ( -5.958 -5.958 0.000) 8.426 4.507 ( -4.757 -4.757 0.000) 6.728 4.531 ( -6.023 -6.023 0.000) 8.518 4.675 ( -1.719 -1.719 0.000) 2.431 4.718 ( -1.866 -1.866 0.000) 2.639 4.769 ( -6.627 -6.627 0.000) 9.372 4.819 ( -2.761 -2.761 0.000) 3.905 4.838 ( 0.558 0.558 0.000) 0.789 4.897 ( 0.438 0.438 0.000) 0.619 4.952 ( 1.152 1.152 0.000) 1.629 4.977 ( -0.281 -0.281 0.000) 0.397 5.055 ( -1.860 -1.860 0.000) 2.630 5.059 ( 1.834 1.834 0.000) 2.593 5.178 ( -5.644 -5.644 0.000) 7.982 5.220 ( -5.066 -5.066 0.000) 7.164 5.318 ( -3.823 -3.823 0.000) 5.406 5.468 ( -6.304 -6.304 0.000) 8.915 5.536 ( 1.030 1.030 0.000) 1.457 5.652 ( -4.333 -4.333 0.000) 6.128 5.811 ( 3.223 3.223 0.000) 4.558 6.017 ( 5.827 5.827 0.000) 8.241 6.216 ( 8.437 8.437 0.000) 11.932 6.234 ( 9.553 9.553 0.000) 13.510 6.261 ( 8.951 8.951 0.000) 12.659 6.290 ( 2.972 2.972 0.000) 4.203 6.456 ( 8.927 8.927 0.000) 12.625 6.909 ( -1.823 -1.823 0.000) 2.578 6.930 ( -6.114 -6.114 0.000) 8.647 7.012 ( -4.397 -4.397 0.000) 6.218 7.106 ( -0.634 -0.634 0.000) 0.897 7.128 ( -2.200 -2.200 0.000) 3.112 7.205 ( -0.057 -0.057 0.000) 0.080 7.288 ( 0.942 0.942 0.000) 1.333 7.386 ( 4.898 4.898 0.000) 6.927 7.426 ( 4.177 4.177 0.000) 5.907 7.708 ( -1.321 -1.321 0.000) 1.868 7.756 ( -0.672 -0.672 0.000) 0.950 8.054 ( 1.736 1.736 0.000) 2.455 8.097 ( -0.494 -0.494 0.000) 0.699 8.163 ( -4.340 -4.340 0.000) 6.137 8.297 ( -1.281 -1.281 0.000) 1.812 8.322 ( 7.601 7.601 0.000) 10.749 8.425 ( 0.916 0.916 0.000) 1.296 8.551 ( 1.123 1.123 0.000) 1.589 8.569 ( 1.026 1.026 0.000) 1.451 8.746 ( -3.242 -3.242 0.000) 4.585 8.748 ( -3.532 -3.532 0.000) 4.995 8.978 ( -2.428 -2.428 0.000) 3.434 8.994 ( -6.555 -6.555 0.000) 9.270 9.227 ( 0.042 0.042 0.000) 0.060 9.267 ( 0.621 0.621 0.000) 0.878 9.446 ( 3.982 3.982 0.000) 5.632 9.507 ( 2.458 2.458 0.000) 3.477 9.554 ( 10.081 10.081 0.000) 14.257 9.852 ( 3.258 3.258 0.000) 4.607 10.101 ( -2.984 -2.984 0.000) 4.220 10.288 ( 11.052 11.052 0.000) 15.630 10.366 ( -5.694 -5.694 0.000) 8.053 10.380 ( 3.846 3.846 0.000) 5.438 10.478 ( 1.766 1.766 0.000) 2.498 11.135 ( -3.498 -3.498 0.000) 4.947 11.185 ( -3.137 -3.137 0.000) 4.436 11.200 ( -1.351 -1.351 0.000) 1.910 11.307 ( 1.158 1.158 0.000) 1.637 11.403 ( -3.789 -3.789 0.000) 5.359 11.631 ( -1.296 -1.296 0.000) 1.833 11.869 ( 2.557 2.557 0.000) 3.615 12.041 ( 6.368 6.368 0.000) 9.006 12.109 ( 9.677 9.677 0.000) 13.686 12.418 ( 0.996 0.996 0.000) 1.409 12.479 ( -3.974 -3.974 0.000) 5.620 12.548 ( 0.921 0.921 0.000) 1.302 12.655 ( -2.959 -2.959 0.000) 4.185 12.669 ( -0.993 -0.993 0.000) 1.404 12.800 ( 1.669 1.669 0.000) 2.360 12.816 ( 0.158 0.158 0.000) 0.223 12.973 ( 5.310 5.310 0.000) 7.510 13.118 ( -2.099 -2.099 0.000) 2.968 13.448 ( -4.757 -4.757 0.000) 6.728 13.553 ( -0.043 -0.043 0.000) 0.061 13.613 ( 1.707 1.707 0.000) 2.414 13.834 ( -1.136 -1.136 0.000) 1.607 13.875 ( -3.490 -3.490 0.000) 4.935 14.016 ( 0.680 0.680 0.000) 0.961 15.155 ( 0.555 0.555 0.000) 0.784 15.288 ( -0.517 -0.517 0.000) 0.732 15.342 ( 2.124 2.124 0.000) 3.003 15.343 ( 2.868 2.868 0.000) 4.056 15.499 ( -4.180 -4.180 0.000) 5.911 15.632 ( 0.468 0.468 0.000) 0.662 15.812 ( -0.331 -0.331 0.000) 0.469 15.928 ( -1.473 -1.473 0.000) 2.083 15.957 ( -3.799 -3.799 0.000) 5.373 16.380 ( -9.066 -9.066 0.000) 12.821 16.486 ( -3.443 -3.443 0.000) 4.869 16.609 ( -6.643 -6.643 0.000) 9.395 16.700 ( -0.124 -0.124 0.000) 0.175 16.700 ( 1.781 1.781 0.000) 2.518 16.912 ( 5.394 5.394 0.000) 7.628 17.107 ( 9.072 9.072 0.000) 12.830 17.400 ( -0.787 -0.787 0.000) 1.113 17.575 ( -3.025 -3.025 0.000) 4.278 17.706 ( -1.225 -1.225 0.000) 1.732 17.724 ( -2.379 -2.379 0.000) 3.364 17.758 ( -0.572 -0.572 0.000) 0.809 17.832 ( -3.950 -3.950 0.000) 5.586 17.894 ( -2.644 -2.644 0.000) 3.740 17.951 ( -5.330 -5.330 0.000) 7.537 18.054 ( 3.157 3.157 0.000) 4.465 18.141 ( 3.383 3.383 0.000) 4.784 18.166 ( -0.819 -0.819 0.000) 1.158 18.346 ( 2.043 2.043 0.000) 2.889 19.023 ( 1.606 1.606 0.000) 2.271 19.111 ( 2.877 2.877 0.000) 4.069 19.158 ( 3.034 3.034 0.000) 4.290 19.695 ( -3.676 -3.676 0.000) 5.199 19.750 ( 3.775 3.775 0.000) 5.339 19.751 ( 4.751 4.751 0.000) 6.719 20.160 ( -4.525 -4.525 0.000) 6.399 20.298 ( -1.949 -1.949 0.000) 2.757 20.338 ( 0.616 0.616 0.000) 0.871 20.673 ( -5.044 -5.044 0.000) 7.133 20.877 ( 0.355 0.355 0.000) 0.502 20.980 ( -1.159 -1.159 0.000) 1.638 21.014 ( 1.623 1.623 0.000) 2.295 21.092 ( 0.456 0.456 0.000) 0.646 21.131 ( 0.901 0.901 0.000) 1.275 21.354 ( -3.495 -3.495 0.000) 4.942 21.374 ( 2.666 2.666 0.000) 3.771 21.457 ( 1.625 1.625 0.000) 2.299 21.468 ( -2.539 -2.539 0.000) 3.591 21.822 ( -0.714 -0.714 0.000) 1.010 21.948 ( 2.463 2.463 0.000) 3.483 21.984 ( 3.785 3.785 0.000) 5.352 22.043 ( 4.643 4.643 0.000) 6.566 22.132 ( -1.359 -1.359 0.000) 1.922 22.187 ( 0.548 0.548 0.000) 0.775 22.245 ( 1.488 1.488 0.000) 2.104 22.332 ( -0.777 -0.777 0.000) 1.098 22.418 ( -0.995 -0.995 0.000) 1.407 ======================= Grid point 9 (6/20) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 29.788 0.527 0.000) 29.793 1.517 ( 27.280 10.494 0.000) 29.229 2.465 ( -6.830 4.868 0.000) 8.388 2.516 ( -9.537 5.117 0.000) 10.823 2.786 ( 5.517 -4.035 0.000) 6.835 3.237 ( -1.245 -9.194 0.000) 9.278 3.294 ( 3.088 -9.782 0.000) 10.258 3.453 ( -0.998 2.732 0.000) 2.909 3.595 ( -4.523 -4.298 0.000) 6.239 3.656 ( 2.874 4.344 0.000) 5.209 3.790 ( -7.350 2.230 0.000) 7.680 3.810 ( -2.262 0.343 0.000) 2.288 3.870 ( 1.272 1.240 0.000) 1.776 3.980 ( -9.476 -8.203 0.000) 12.534 4.047 ( -3.300 -12.724 0.000) 13.145 4.186 ( -3.211 -10.446 0.000) 10.929 4.307 ( -3.313 -4.082 0.000) 5.257 4.376 ( -4.858 -0.426 0.000) 4.877 4.446 ( -1.855 -4.765 0.000) 5.113 4.528 ( -8.063 3.980 0.000) 8.992 4.628 ( -15.136 0.754 0.000) 15.155 4.657 ( -4.679 -2.492 0.000) 5.301 4.743 ( -0.815 -3.042 0.000) 3.149 4.827 ( -6.062 -4.719 0.000) 7.682 4.860 ( -0.547 -2.511 0.000) 2.570 4.944 ( -4.494 -0.257 0.000) 4.502 4.970 ( -0.314 -1.652 0.000) 1.681 4.999 ( 1.242 1.072 0.000) 1.640 5.108 ( 2.249 3.637 0.000) 4.277 5.124 ( 1.094 2.427 0.000) 2.662 5.169 ( -1.168 -2.759 0.000) 2.996 5.246 ( -7.957 8.309 0.000) 11.505 5.314 ( -1.290 -0.828 0.000) 1.533 5.372 ( -3.299 -6.207 0.000) 7.029 5.847 ( 6.734 3.561 0.000) 7.618 5.901 ( 5.128 0.438 0.000) 5.146 6.050 ( 3.315 9.405 0.000) 9.973 6.302 ( -0.496 1.420 0.000) 1.504 6.381 ( 3.649 8.451 0.000) 9.205 6.419 ( 5.345 3.309 0.000) 6.286 6.468 ( 11.240 -0.941 0.000) 11.279 6.686 ( 10.109 -2.973 0.000) 10.537 6.790 ( -2.454 -0.908 0.000) 2.617 6.856 ( -4.077 0.097 0.000) 4.078 6.976 ( -0.031 -5.089 0.000) 5.089 7.097 ( -0.662 -2.380 0.000) 2.471 7.118 ( 0.470 -1.245 0.000) 1.331 7.182 ( -2.449 -0.035 0.000) 2.449 7.324 ( 3.952 0.266 0.000) 3.961 7.469 ( 4.472 3.829 0.000) 5.887 7.537 ( 4.480 0.469 0.000) 4.504 7.641 ( -6.846 -1.995 0.000) 7.131 7.695 ( -2.256 -1.277 0.000) 2.593 7.928 ( -11.434 -0.963 0.000) 11.474 8.128 ( 4.655 1.576 0.000) 4.914 8.200 ( 5.339 -3.782 0.000) 6.543 8.326 ( 4.247 -3.732 0.000) 5.653 8.410 ( -3.374 1.158 0.000) 3.568 8.482 ( -1.414 -0.048 0.000) 1.415 8.495 ( 0.587 2.674 0.000) 2.737 8.561 ( -0.666 0.259 0.000) 0.715 8.708 ( 2.984 1.415 0.000) 3.302 8.794 ( 4.105 -0.003 0.000) 4.105 8.836 ( -9.221 3.115 0.000) 9.733 8.892 ( -3.319 -5.277 0.000) 6.234 9.144 ( -7.901 11.242 0.000) 13.740 9.325 ( 3.967 2.525 0.000) 4.702 9.425 ( -0.558 8.938 0.000) 8.956 9.726 ( 11.708 -5.983 0.000) 13.148 9.816 ( 14.862 6.132 0.000) 16.078 9.930 ( 2.987 -0.717 0.000) 3.072 10.084 ( 1.925 -4.521 0.000) 4.914 10.236 ( -6.175 -7.193 0.000) 9.480 10.384 ( -6.628 2.519 0.000) 7.091 10.494 ( 6.522 6.619 0.000) 9.293 10.504 ( 3.422 1.009 0.000) 3.568 11.035 ( -4.531 0.437 0.000) 4.552 11.080 ( -5.398 0.448 0.000) 5.416 11.258 ( 5.797 -3.682 0.000) 6.867 11.321 ( 0.442 0.209 0.000) 0.489 11.356 ( -1.217 -1.609 0.000) 2.018 11.547 ( -5.961 1.500 0.000) 6.147 11.968 ( 6.322 -3.485 0.000) 7.219 12.202 ( 8.673 4.470 0.000) 9.757 12.286 ( 7.539 10.144 0.000) 12.638 12.313 ( -9.018 -6.421 0.000) 11.071 12.503 ( -4.245 4.231 0.000) 5.993 12.534 ( 3.614 2.426 0.000) 4.353 12.572 ( -1.812 4.365 0.000) 4.727 12.696 ( 2.865 -1.890 0.000) 3.432 12.764 ( -1.811 3.679 0.000) 4.101 12.860 ( -0.394 0.165 0.000) 0.427 13.076 ( 3.962 -2.205 0.000) 4.534 13.181 ( 5.804 -7.001 0.000) 9.094 13.334 ( -2.942 -3.090 0.000) 4.266 13.533 ( 0.260 0.691 0.000) 0.738 13.658 ( -1.612 -3.203 0.000) 3.586 13.751 ( -8.169 -2.770 0.000) 8.626 13.846 ( 3.578 0.514 0.000) 3.614 14.012 ( -1.572 -1.128 0.000) 1.935 15.172 ( 1.206 -0.260 0.000) 1.233 15.255 ( -2.343 0.311 0.000) 2.364 15.373 ( 1.797 1.428 0.000) 2.295 15.427 ( 4.861 0.199 0.000) 4.865 15.491 ( 3.471 -2.215 0.000) 4.117 15.617 ( -2.580 0.572 0.000) 2.643 15.778 ( -4.887 2.290 0.000) 5.397 15.826 ( -4.426 5.635 0.000) 7.166 15.898 ( -1.958 2.853 0.000) 3.460 16.117 ( -14.236 -0.982 0.000) 14.269 16.442 ( -0.291 -11.193 0.000) 11.196 16.516 ( -3.055 -12.730 0.000) 13.092 16.715 ( 1.677 -0.227 0.000) 1.693 16.741 ( 1.216 -0.381 0.000) 1.274 17.058 ( 8.698 4.136 0.000) 9.631 17.289 ( 8.638 7.230 0.000) 11.265 17.364 ( -3.435 -0.273 0.000) 3.446 17.551 ( 0.420 -3.350 0.000) 3.376 17.616 ( -6.135 1.860 0.000) 6.411 17.688 ( -1.522 -1.197 0.000) 1.936 17.704 ( -4.799 -4.360 0.000) 6.484 17.784 ( 0.136 -1.040 0.000) 1.049 17.815 ( -6.634 -3.276 0.000) 7.398 17.834 ( -2.773 0.130 0.000) 2.776 18.121 ( 1.406 1.915 0.000) 2.376 18.142 ( -0.754 -0.468 0.000) 0.888 18.240 ( 5.849 -1.687 0.000) 6.087 18.371 ( 0.082 -0.930 0.000) 0.933 19.072 ( 2.597 3.410 0.000) 4.286 19.124 ( -0.143 5.680 0.000) 5.682 19.287 ( 7.868 -0.848 0.000) 7.913 19.592 ( -6.163 -3.642 0.000) 7.159 19.844 ( 4.911 3.355 0.000) 5.948 19.885 ( 7.883 2.998 0.000) 8.434 20.047 ( -5.770 -0.587 0.000) 5.800 20.208 ( -6.341 0.156 0.000) 6.343 20.388 ( 3.560 -1.756 0.000) 3.970 20.566 ( -5.129 -3.907 0.000) 6.447 20.884 ( 0.586 0.607 0.000) 0.843 20.946 ( -1.831 1.854 0.000) 2.606 21.036 ( 0.817 -3.353 0.000) 3.451 21.115 ( 0.137 -1.858 0.000) 1.863 21.178 ( 3.146 -1.212 0.000) 3.371 21.300 ( -0.328 -0.633 0.000) 0.713 21.347 ( -3.362 -4.330 0.000) 5.482 21.405 ( -2.677 -1.169 0.000) 2.922 21.552 ( 5.224 8.210 0.000) 9.731 21.759 ( -4.692 4.760 0.000) 6.684 22.006 ( 2.972 2.618 0.000) 3.961 22.050 ( 2.129 4.137 0.000) 4.653 22.132 ( 2.698 -1.451 0.000) 3.064 22.155 ( 2.931 -2.505 0.000) 3.856 22.205 ( 1.455 -0.746 0.000) 1.636 22.274 ( 1.406 1.786 0.000) 2.273 22.307 ( -1.478 -0.434 0.000) 1.541 22.384 ( -2.149 1.560 0.000) 2.656 ======================= Grid point 10 (7/20) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( -17.940 -3.698 0.000) 18.317 1.883 ( 17.940 -3.698 0.000) 18.317 2.138 ( -16.483 4.286 0.000) 17.031 2.138 ( 16.483 4.286 0.000) 17.031 3.089 ( -9.391 -14.778 0.000) 17.510 3.089 ( 9.391 -14.778 0.000) 17.510 3.465 ( -4.354 -1.360 0.000) 4.561 3.465 ( 4.354 -1.360 0.000) 4.561 3.658 ( -8.591 -0.810 0.000) 8.629 3.658 ( 8.591 -0.810 0.000) 8.629 3.779 ( -2.186 2.832 0.000) 3.578 3.779 ( 2.186 2.832 0.000) 3.578 3.862 ( -16.902 5.701 0.000) 17.838 3.862 ( 16.902 5.701 0.000) 17.838 4.019 ( -9.830 -9.002 0.000) 13.329 4.019 ( 9.830 -9.002 0.000) 13.329 4.268 ( -3.697 -1.807 0.000) 4.115 4.268 ( 3.697 -1.807 0.000) 4.115 4.401 ( -3.519 0.653 0.000) 3.579 4.401 ( 3.519 0.653 0.000) 3.579 4.542 ( -4.916 2.096 0.000) 5.344 4.542 ( 4.916 2.096 0.000) 5.344 4.755 ( -1.800 -5.881 0.000) 6.150 4.755 ( 1.800 -5.881 0.000) 6.150 4.863 ( -1.801 -2.068 0.000) 2.743 4.863 ( 1.801 -2.068 0.000) 2.743 5.006 ( -1.020 -0.741 0.000) 1.261 5.006 ( 1.020 -0.741 0.000) 1.261 5.135 ( -1.417 3.391 0.000) 3.676 5.135 ( 1.417 3.391 0.000) 3.676 5.169 ( -1.993 2.267 0.000) 3.019 5.169 ( 1.993 2.267 0.000) 3.019 5.326 ( -1.553 -5.224 0.000) 5.450 5.326 ( 1.553 -5.224 0.000) 5.450 5.912 ( -1.965 10.414 0.000) 10.598 5.912 ( 1.965 10.414 0.000) 10.598 6.217 ( -8.292 -0.846 0.000) 8.335 6.217 ( 8.292 -0.846 0.000) 8.335 6.431 ( -2.008 5.164 0.000) 5.541 6.431 ( 2.008 5.164 0.000) 5.541 6.667 ( -8.058 -2.886 0.000) 8.560 6.667 ( 8.058 -2.886 0.000) 8.560 6.824 ( -2.647 -0.868 0.000) 2.785 6.824 ( 2.647 -0.868 0.000) 2.785 7.046 ( -5.453 -5.352 0.000) 7.641 7.046 ( 5.453 -5.352 0.000) 7.641 7.130 ( -1.326 -0.621 0.000) 1.465 7.130 ( 1.326 -0.621 0.000) 1.465 7.459 ( -8.763 -0.097 0.000) 8.763 7.459 ( 8.763 -0.097 0.000) 8.763 7.567 ( -2.397 1.213 0.000) 2.687 7.567 ( 2.397 1.213 0.000) 2.687 7.722 ( -6.481 -0.979 0.000) 6.555 7.722 ( 6.481 -0.979 0.000) 6.555 8.266 ( -6.571 0.630 0.000) 6.601 8.266 ( 6.571 0.630 0.000) 6.601 8.325 ( -3.969 -4.216 0.000) 5.790 8.325 ( 3.969 -4.216 0.000) 5.790 8.467 ( -5.220 -4.664 0.000) 7.000 8.467 ( 5.220 -4.664 0.000) 7.000 8.653 ( -7.108 9.073 0.000) 11.526 8.653 ( 7.108 9.073 0.000) 11.526 8.792 ( -3.450 -4.805 0.000) 5.915 8.792 ( 3.450 -4.805 0.000) 5.915 8.964 ( -8.616 11.158 0.000) 14.097 8.964 ( 8.616 11.158 0.000) 14.097 9.397 ( -2.640 6.641 0.000) 7.146 9.397 ( 2.640 6.641 0.000) 7.146 9.911 ( -5.580 -4.370 0.000) 7.087 9.911 ( 5.580 -4.370 0.000) 7.087 10.097 ( -9.863 -2.475 0.000) 10.169 10.097 ( 9.863 -2.475 0.000) 10.169 10.183 ( -9.001 -1.813 0.000) 9.181 10.183 ( 9.001 -1.813 0.000) 9.181 10.554 ( -0.558 3.222 0.000) 3.270 10.554 ( 0.558 3.222 0.000) 3.270 11.002 ( -1.527 1.659 0.000) 2.255 11.002 ( 1.527 1.659 0.000) 2.255 11.330 ( -0.349 -1.120 0.000) 1.173 11.330 ( 0.349 -1.120 0.000) 1.173 11.410 ( -7.167 -0.409 0.000) 7.179 11.410 ( 7.167 -0.409 0.000) 7.179 12.121 ( -8.791 -5.775 0.000) 10.518 12.121 ( 8.791 -5.775 0.000) 10.518 12.373 ( -7.402 5.101 0.000) 8.990 12.373 ( 7.402 5.101 0.000) 8.990 12.432 ( -6.835 6.453 0.000) 9.400 12.432 ( 6.835 6.453 0.000) 9.400 12.702 ( -4.912 5.110 0.000) 7.088 12.702 ( 4.912 5.110 0.000) 7.088 12.781 ( -5.235 -0.978 0.000) 5.326 12.781 ( 5.235 -0.978 0.000) 5.326 13.156 ( -4.113 -6.104 0.000) 7.360 13.156 ( 4.113 -6.104 0.000) 7.360 13.480 ( -10.687 -4.554 0.000) 11.617 13.480 ( 10.687 -4.554 0.000) 11.617 13.612 ( -4.008 0.544 0.000) 4.045 13.612 ( 4.008 0.544 0.000) 4.045 13.946 ( -4.776 -1.327 0.000) 4.957 13.946 ( 4.776 -1.327 0.000) 4.957 15.207 ( -2.167 -0.121 0.000) 2.170 15.207 ( 2.167 -0.121 0.000) 2.170 15.457 ( -5.090 -1.322 0.000) 5.259 15.457 ( 5.090 -1.322 0.000) 5.259 15.552 ( -2.865 1.392 0.000) 3.186 15.552 ( 2.865 1.392 0.000) 3.186 15.738 ( -4.005 3.910 0.000) 5.597 15.738 ( 4.005 3.910 0.000) 5.597 15.916 ( -4.478 4.175 0.000) 6.122 15.916 ( 4.478 4.175 0.000) 6.122 16.464 ( -2.076 -13.250 0.000) 13.412 16.464 ( 2.076 -13.250 0.000) 13.412 16.744 ( -0.842 -0.896 0.000) 1.230 16.744 ( 0.842 -0.896 0.000) 1.230 17.239 ( -8.404 1.225 0.000) 8.493 17.239 ( 8.404 1.225 0.000) 8.493 17.458 ( -7.878 4.985 0.000) 9.323 17.458 ( 7.878 4.985 0.000) 9.323 17.611 ( -3.868 -3.565 0.000) 5.261 17.611 ( 3.868 -3.565 0.000) 5.261 17.704 ( -3.532 -2.346 0.000) 4.240 17.704 ( 3.532 -2.346 0.000) 4.240 17.799 ( -1.120 0.544 0.000) 1.246 17.799 ( 1.120 0.544 0.000) 1.246 18.132 ( -0.401 0.240 0.000) 0.467 18.132 ( 0.401 0.240 0.000) 0.467 18.339 ( -3.372 -2.425 0.000) 4.154 18.339 ( 3.372 -2.425 0.000) 4.154 19.112 ( -1.245 4.866 0.000) 5.022 19.112 ( 1.245 4.866 0.000) 5.022 19.449 ( -7.804 -2.091 0.000) 8.079 19.449 ( 7.804 -2.091 0.000) 8.079 19.939 ( -4.646 1.607 0.000) 4.916 19.939 ( 4.646 1.607 0.000) 4.916 20.056 ( -8.250 1.662 0.000) 8.416 20.056 ( 8.250 1.662 0.000) 8.416 20.470 ( -4.423 -2.806 0.000) 5.238 20.470 ( 4.423 -2.806 0.000) 5.238 20.907 ( -1.697 0.827 0.000) 1.888 20.907 ( 1.697 0.827 0.000) 1.888 21.075 ( -2.811 -2.533 0.000) 3.784 21.075 ( 2.811 -2.533 0.000) 3.784 21.256 ( -4.326 -3.261 0.000) 5.417 21.256 ( 4.326 -3.261 0.000) 5.417 21.349 ( -2.930 -0.981 0.000) 3.090 21.349 ( 2.930 -0.981 0.000) 3.090 21.657 ( -5.180 7.373 0.000) 9.011 21.657 ( 5.180 7.373 0.000) 9.011 22.055 ( -1.466 3.015 0.000) 3.353 22.055 ( 1.466 3.015 0.000) 3.353 22.172 ( -1.133 -3.302 0.000) 3.491 22.172 ( 1.133 -3.302 0.000) 3.491 22.252 ( -2.700 -0.619 0.000) 2.770 22.252 ( 2.700 -0.619 0.000) 2.770 22.333 ( -2.883 2.916 0.000) 4.100 22.333 ( 2.883 2.916 0.000) 4.100 ======================= Grid point 16 (8/20) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 15.580 15.580 0.000) 22.034 1.787 ( 14.383 14.383 0.000) 20.341 2.357 ( -11.635 -11.635 0.000) 16.455 2.444 ( -14.906 -14.906 0.000) 21.080 2.729 ( -0.198 -0.198 0.000) 0.280 2.972 ( -13.452 -13.452 0.000) 19.024 3.389 ( 11.734 11.734 0.000) 16.594 3.478 ( -1.218 -1.218 0.000) 1.723 3.543 ( -0.418 -0.418 0.000) 0.591 3.661 ( -8.038 -8.038 0.000) 11.367 3.747 ( 1.987 1.987 0.000) 2.810 3.827 ( -6.799 -6.799 0.000) 9.615 3.836 ( 5.057 5.057 0.000) 7.152 3.852 ( -0.047 -0.047 0.000) 0.066 3.982 ( -2.717 -2.717 0.000) 3.843 3.995 ( -4.488 -4.488 0.000) 6.347 4.230 ( -3.009 -3.009 0.000) 4.255 4.328 ( -1.812 -1.812 0.000) 2.562 4.338 ( -5.188 -5.188 0.000) 7.336 4.514 ( -3.273 -3.273 0.000) 4.628 4.558 ( -2.572 -2.572 0.000) 3.637 4.653 ( 1.251 1.251 0.000) 1.769 4.726 ( -4.930 -4.930 0.000) 6.972 4.738 ( -0.819 -0.819 0.000) 1.158 4.834 ( -0.681 -0.681 0.000) 0.963 4.865 ( -5.547 -5.547 0.000) 7.844 4.956 ( 0.452 0.452 0.000) 0.639 4.994 ( -0.131 -0.131 0.000) 0.185 5.135 ( 0.687 0.687 0.000) 0.972 5.165 ( 1.476 1.476 0.000) 2.088 5.200 ( 4.761 4.761 0.000) 6.734 5.277 ( -0.987 -0.987 0.000) 1.396 5.293 ( -2.165 -2.165 0.000) 3.062 5.590 ( 0.977 0.977 0.000) 1.381 5.630 ( 2.124 2.124 0.000) 3.004 5.999 ( 3.177 3.177 0.000) 4.493 6.212 ( 3.670 3.670 0.000) 5.190 6.329 ( -1.718 -1.718 0.000) 2.429 6.440 ( 2.756 2.756 0.000) 3.898 6.537 ( 5.098 5.098 0.000) 7.210 6.539 ( 3.037 3.037 0.000) 4.295 6.653 ( 0.946 0.946 0.000) 1.337 6.757 ( -0.557 -0.557 0.000) 0.787 6.822 ( -3.305 -3.305 0.000) 4.673 6.925 ( 0.341 0.341 0.000) 0.483 7.039 ( -2.418 -2.418 0.000) 3.419 7.095 ( -1.368 -1.368 0.000) 1.934 7.152 ( -3.326 -3.326 0.000) 4.703 7.352 ( 3.931 3.931 0.000) 5.559 7.546 ( 1.826 1.826 0.000) 2.582 7.571 ( 3.231 3.231 0.000) 4.569 7.617 ( -1.892 -1.892 0.000) 2.676 7.617 ( -3.478 -3.478 0.000) 4.919 7.838 ( -7.592 -7.592 0.000) 10.736 8.174 ( 1.523 1.523 0.000) 2.153 8.186 ( 4.057 4.057 0.000) 5.737 8.300 ( 1.060 1.060 0.000) 1.498 8.377 ( -6.732 -6.732 0.000) 9.520 8.450 ( 0.464 0.464 0.000) 0.657 8.463 ( -2.786 -2.786 0.000) 3.940 8.664 ( -0.169 -0.169 0.000) 0.239 8.705 ( 8.141 8.141 0.000) 11.513 8.753 ( -4.045 -4.045 0.000) 5.721 8.904 ( 0.968 0.968 0.000) 1.369 8.994 ( 10.498 10.498 0.000) 14.846 9.295 ( 1.138 1.138 0.000) 1.609 9.372 ( 3.824 3.824 0.000) 5.408 9.606 ( 3.205 3.205 0.000) 4.532 9.609 ( 0.950 0.950 0.000) 1.343 9.899 ( -2.536 -2.536 0.000) 3.587 9.996 ( -2.789 -2.789 0.000) 3.944 10.006 ( 11.224 11.224 0.000) 15.873 10.088 ( -6.567 -6.567 0.000) 9.286 10.420 ( -3.101 -3.101 0.000) 4.385 10.486 ( 0.942 0.942 0.000) 1.333 10.602 ( 2.018 2.018 0.000) 2.854 11.031 ( 0.199 0.199 0.000) 0.282 11.120 ( 0.247 0.247 0.000) 0.349 11.215 ( 2.929 2.929 0.000) 4.142 11.314 ( -0.059 -0.059 0.000) 0.084 11.344 ( -0.524 -0.524 0.000) 0.741 11.515 ( -4.828 -4.828 0.000) 6.828 11.941 ( 1.099 1.099 0.000) 1.554 12.155 ( -7.821 -7.821 0.000) 11.061 12.321 ( 6.695 6.695 0.000) 9.468 12.495 ( 8.189 8.189 0.000) 11.582 12.599 ( 1.481 1.481 0.000) 2.095 12.616 ( 4.178 4.178 0.000) 5.909 12.616 ( -1.586 -1.586 0.000) 2.244 12.670 ( 5.710 5.710 0.000) 8.076 12.806 ( -2.484 -2.484 0.000) 3.513 12.871 ( 2.542 2.542 0.000) 3.595 13.032 ( -1.861 -1.861 0.000) 2.632 13.135 ( 1.817 1.817 0.000) 2.569 13.213 ( -5.995 -5.995 0.000) 8.478 13.504 ( -5.366 -5.366 0.000) 7.589 13.642 ( 0.895 0.895 0.000) 1.266 13.674 ( -2.688 -2.688 0.000) 3.801 13.855 ( 0.925 0.925 0.000) 1.308 13.975 ( -2.683 -2.683 0.000) 3.794 15.180 ( 1.175 1.175 0.000) 1.661 15.249 ( -0.991 -0.991 0.000) 1.402 15.381 ( 1.430 1.430 0.000) 2.022 15.451 ( 3.091 3.091 0.000) 4.371 15.535 ( 3.457 3.457 0.000) 4.889 15.617 ( -1.301 -1.301 0.000) 1.839 15.793 ( -1.881 -1.881 0.000) 2.660 15.875 ( -1.319 -1.319 0.000) 1.865 15.947 ( 1.901 1.901 0.000) 2.688 16.063 ( -4.409 -4.409 0.000) 6.236 16.241 ( -6.580 -6.580 0.000) 9.305 16.263 ( -8.623 -8.623 0.000) 12.195 16.723 ( 0.830 0.830 0.000) 1.174 16.743 ( 0.211 0.211 0.000) 0.299 17.160 ( 5.512 5.512 0.000) 7.795 17.347 ( -1.955 -1.955 0.000) 2.765 17.411 ( 3.928 3.928 0.000) 5.555 17.515 ( 1.070 1.070 0.000) 1.513 17.582 ( -5.630 -5.630 0.000) 7.961 17.616 ( -1.847 -1.847 0.000) 2.612 17.654 ( -2.096 -2.096 0.000) 2.965 17.720 ( -4.980 -4.980 0.000) 7.043 17.802 ( 2.310 2.310 0.000) 3.267 17.860 ( 1.197 1.197 0.000) 1.692 18.123 ( -0.707 -0.707 0.000) 0.999 18.181 ( -1.670 -1.670 0.000) 2.362 18.198 ( 2.704 2.704 0.000) 3.824 18.341 ( -2.152 -2.152 0.000) 3.043 19.156 ( 4.264 4.264 0.000) 6.031 19.241 ( 2.972 2.972 0.000) 4.204 19.285 ( 2.919 2.919 0.000) 4.129 19.507 ( -4.673 -4.673 0.000) 6.609 19.925 ( 3.797 3.797 0.000) 5.370 19.959 ( 4.229 4.229 0.000) 5.981 20.027 ( -1.135 -1.135 0.000) 1.605 20.179 ( -3.479 -3.479 0.000) 4.920 20.375 ( 0.955 0.955 0.000) 1.351 20.481 ( -3.935 -3.935 0.000) 5.565 20.892 ( 0.341 0.341 0.000) 0.482 20.960 ( -2.538 -2.538 0.000) 3.589 20.984 ( 0.793 0.793 0.000) 1.122 21.078 ( -2.275 -2.275 0.000) 3.217 21.175 ( 1.001 1.001 0.000) 1.415 21.266 ( -3.200 -3.200 0.000) 4.526 21.309 ( 1.094 1.094 0.000) 1.547 21.372 ( -1.530 -1.530 0.000) 2.164 21.696 ( 5.561 5.561 0.000) 7.864 21.815 ( 0.158 0.158 0.000) 0.224 22.062 ( 2.611 2.611 0.000) 3.693 22.092 ( -0.174 -0.174 0.000) 0.246 22.122 ( 1.009 1.009 0.000) 1.426 22.166 ( 2.491 2.491 0.000) 3.523 22.183 ( -0.924 -0.924 0.000) 1.307 22.287 ( -1.374 -1.374 0.000) 1.942 22.324 ( 2.736 2.736 0.000) 3.869 22.400 ( -0.131 -0.131 0.000) 0.185 ======================= Grid point 17 (9/20) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -16.922 3.111 0.000) 17.205 1.869 ( 16.922 3.111 0.000) 17.205 2.181 ( -9.221 -1.617 0.000) 9.361 2.181 ( 9.221 -1.617 0.000) 9.361 2.775 ( -5.663 -13.421 0.000) 14.566 2.775 ( 5.663 -13.421 0.000) 14.566 3.465 ( -3.126 1.397 0.000) 3.424 3.465 ( 3.126 1.397 0.000) 3.424 3.590 ( -4.859 -5.813 0.000) 7.576 3.590 ( 4.859 -5.813 0.000) 7.576 3.725 ( -1.059 -4.192 0.000) 4.324 3.725 ( 1.059 -4.192 0.000) 4.324 3.880 ( -3.367 1.009 0.000) 3.514 3.880 ( 3.367 1.009 0.000) 3.514 3.971 ( -2.494 -2.996 0.000) 3.898 3.971 ( 2.494 -2.996 0.000) 3.898 4.236 ( -4.229 -4.792 0.000) 6.391 4.236 ( 4.229 -4.792 0.000) 6.391 4.462 ( -9.874 7.683 0.000) 12.511 4.462 ( 9.874 7.683 0.000) 12.511 4.534 ( -6.689 -0.569 0.000) 6.713 4.534 ( 6.689 -0.569 0.000) 6.713 4.701 ( -2.413 0.869 0.000) 2.564 4.701 ( 2.413 0.869 0.000) 2.564 4.816 ( -0.599 -2.989 0.000) 3.048 4.816 ( 0.599 -2.989 0.000) 3.048 4.982 ( -1.353 -0.928 0.000) 1.641 4.982 ( 1.353 -0.928 0.000) 1.641 5.166 ( -1.446 0.787 0.000) 1.646 5.166 ( 1.446 0.787 0.000) 1.646 5.260 ( -0.975 -0.012 0.000) 0.975 5.260 ( 0.975 -0.012 0.000) 0.975 5.341 ( -9.155 10.874 0.000) 14.215 5.341 ( 9.155 10.874 0.000) 14.215 5.943 ( -10.635 -8.428 0.000) 13.570 5.943 ( 10.635 -8.428 0.000) 13.570 6.253 ( -2.772 4.201 0.000) 5.033 6.253 ( 2.772 4.201 0.000) 5.033 6.512 ( -3.063 -0.123 0.000) 3.065 6.512 ( 3.063 -0.123 0.000) 3.065 6.624 ( -4.067 0.837 0.000) 4.152 6.624 ( 4.067 0.837 0.000) 4.152 6.793 ( -1.533 -0.815 0.000) 1.737 6.793 ( 1.533 -0.815 0.000) 1.737 6.971 ( -4.183 -1.488 0.000) 4.440 6.971 ( 4.183 -1.488 0.000) 4.440 7.090 ( -1.567 -3.078 0.000) 3.454 7.090 ( 1.567 -3.078 0.000) 3.454 7.473 ( -6.955 2.092 0.000) 7.263 7.473 ( 6.955 2.092 0.000) 7.263 7.592 ( -1.182 -0.151 0.000) 1.192 7.592 ( 1.182 -0.151 0.000) 1.192 7.683 ( -6.493 -2.158 0.000) 6.842 7.683 ( 6.493 -2.158 0.000) 6.842 8.244 ( -5.129 -1.900 0.000) 5.470 8.244 ( 5.129 -1.900 0.000) 5.470 8.282 ( -4.162 -0.650 0.000) 4.212 8.282 ( 4.162 -0.650 0.000) 4.212 8.441 ( -1.452 1.117 0.000) 1.832 8.441 ( 1.452 1.117 0.000) 1.832 8.688 ( -2.395 -3.010 0.000) 3.847 8.688 ( 2.395 -3.010 0.000) 3.847 8.851 ( -5.526 8.514 0.000) 10.151 8.851 ( 5.526 8.514 0.000) 10.151 9.198 ( -8.751 9.163 0.000) 12.670 9.198 ( 8.751 9.163 0.000) 12.670 9.489 ( -6.601 3.291 0.000) 7.376 9.489 ( 6.601 3.291 0.000) 7.376 9.795 ( -7.877 -6.836 0.000) 10.429 9.795 ( 7.877 -6.836 0.000) 10.429 9.991 ( -2.463 -5.268 0.000) 5.815 9.991 ( 2.463 -5.268 0.000) 5.815 10.247 ( -11.378 6.267 0.000) 12.990 10.247 ( 11.378 6.267 0.000) 12.990 10.565 ( -4.435 -2.741 0.000) 5.214 10.565 ( 4.435 -2.741 0.000) 5.214 11.069 ( -3.146 4.883 0.000) 5.809 11.069 ( 3.146 4.883 0.000) 5.809 11.318 ( -0.871 0.062 0.000) 0.873 11.318 ( 0.871 0.062 0.000) 0.873 11.375 ( -7.552 -3.051 0.000) 8.146 11.375 ( 7.552 -3.051 0.000) 8.146 12.012 ( -5.680 -4.494 0.000) 7.243 12.012 ( 5.680 -4.494 0.000) 7.243 12.469 ( -7.398 5.433 0.000) 9.179 12.469 ( 7.398 5.433 0.000) 9.179 12.608 ( -3.076 7.924 0.000) 8.500 12.608 ( 3.076 7.924 0.000) 8.500 12.719 ( -5.238 -4.113 0.000) 6.660 12.719 ( 5.238 -4.113 0.000) 6.660 12.844 ( -7.075 8.125 0.000) 10.774 12.844 ( 7.075 8.125 0.000) 10.774 13.042 ( -3.894 -4.043 0.000) 5.613 13.042 ( 3.894 -4.043 0.000) 5.613 13.326 ( -10.349 -10.117 0.000) 14.473 13.326 ( 10.349 -10.117 0.000) 14.473 13.655 ( -0.747 3.207 0.000) 3.293 13.655 ( 0.747 3.207 0.000) 3.293 13.905 ( -3.724 -2.531 0.000) 4.503 13.905 ( 3.724 -2.531 0.000) 4.503 15.216 ( -2.017 0.990 0.000) 2.247 15.216 ( 2.017 0.990 0.000) 2.247 15.464 ( -4.723 2.211 0.000) 5.214 15.464 ( 4.723 2.211 0.000) 5.214 15.576 ( -1.878 0.543 0.000) 1.955 15.576 ( 1.878 0.543 0.000) 1.955 15.783 ( -3.565 -0.373 0.000) 3.584 15.783 ( 3.565 -0.373 0.000) 3.584 15.996 ( -2.642 3.015 0.000) 4.009 15.996 ( 2.642 3.015 0.000) 4.009 16.185 ( -0.609 -11.373 0.000) 11.389 16.185 ( 0.609 -11.373 0.000) 11.389 16.740 ( -0.604 0.155 0.000) 0.623 16.740 ( 0.604 0.155 0.000) 0.623 17.271 ( -5.157 1.544 0.000) 5.383 17.271 ( 5.157 1.544 0.000) 5.383 17.481 ( -4.015 -2.643 0.000) 4.807 17.481 ( 4.015 -2.643 0.000) 4.807 17.572 ( -2.984 0.604 0.000) 3.044 17.572 ( 2.984 0.604 0.000) 3.044 17.641 ( -1.979 -3.175 0.000) 3.741 17.641 ( 1.979 -3.175 0.000) 3.741 17.854 ( -1.928 4.162 0.000) 4.587 17.854 ( 1.928 4.162 0.000) 4.587 18.128 ( -1.599 -0.875 0.000) 1.823 18.128 ( 1.599 -0.875 0.000) 1.823 18.281 ( -3.770 -2.686 0.000) 4.629 18.281 ( 3.770 -2.686 0.000) 4.629 19.225 ( -2.404 5.655 0.000) 6.145 19.225 ( 2.404 5.655 0.000) 6.145 19.401 ( -5.913 -2.627 0.000) 6.470 19.401 ( 5.913 -2.627 0.000) 6.470 19.980 ( -1.843 2.149 0.000) 2.831 19.980 ( 1.843 2.149 0.000) 2.831 20.081 ( -5.540 0.339 0.000) 5.550 20.081 ( 5.540 0.339 0.000) 5.550 20.415 ( -2.677 -2.005 0.000) 3.345 20.415 ( 2.677 -2.005 0.000) 3.345 20.910 ( -1.671 -0.626 0.000) 1.784 20.910 ( 1.671 -0.626 0.000) 1.784 21.025 ( -2.650 -1.865 0.000) 3.240 21.025 ( 2.650 -1.865 0.000) 3.240 21.210 ( -2.294 -1.343 0.000) 2.658 21.210 ( 2.294 -1.343 0.000) 2.658 21.341 ( -1.685 0.139 0.000) 1.690 21.341 ( 1.685 0.139 0.000) 1.690 21.780 ( -3.038 4.138 0.000) 5.134 21.780 ( 3.038 4.138 0.000) 5.134 22.098 ( -0.674 0.811 0.000) 1.054 22.098 ( 0.674 0.811 0.000) 1.054 22.138 ( -1.892 -0.003 0.000) 1.892 22.138 ( 1.892 -0.003 0.000) 1.892 22.242 ( -3.083 -0.160 0.000) 3.087 22.242 ( 3.083 -0.160 0.000) 3.087 22.377 ( -2.093 1.444 0.000) 2.543 22.377 ( 2.093 1.444 0.000) 2.543 ======================= Grid point 27 (10/20) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -0.000 -0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.913 ( -2.522 -2.522 0.000) 3.566 3.913 ( 0.000 0.000 0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 3.913 ( 2.521 2.521 0.000) 3.566 4.167 ( -0.000 -0.000 0.000) 0.000 4.167 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.721 ( 0.000 0.000 0.000) 0.000 4.721 ( 0.000 0.000 0.000) 0.000 4.743 ( -0.000 -0.000 0.000) 0.000 4.743 ( -0.000 -0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 0.000) 0.000 5.241 ( 0.000 0.000 0.000) 0.000 5.241 ( 0.000 0.000 0.000) 0.000 5.607 ( -0.000 -0.000 0.000) 0.000 5.607 ( 0.000 0.000 0.000) 0.000 5.700 ( 0.000 0.000 0.000) 0.000 5.700 ( 0.000 0.000 0.000) 0.000 6.303 ( 0.000 0.000 0.000) 0.000 6.303 ( 0.000 0.000 0.000) 0.000 6.488 ( 0.000 0.000 0.000) 0.000 6.488 ( 0.000 0.000 0.000) 0.000 6.641 ( 0.000 0.000 0.000) 0.000 6.641 ( 0.000 0.000 0.000) 0.000 6.814 ( 0.000 0.000 0.000) 0.000 6.814 ( 0.000 0.000 0.000) 0.000 6.952 ( 0.000 0.000 0.000) 0.000 6.952 ( 0.000 0.000 0.000) 0.000 7.048 ( 0.000 0.000 0.000) 0.000 7.048 ( 0.000 0.000 0.000) 0.000 7.531 ( -0.000 -0.000 0.000) 0.000 7.531 ( 0.000 0.000 0.000) 0.000 7.549 ( -0.000 -0.000 0.000) 0.000 7.549 ( 0.000 0.000 0.000) 0.000 7.664 ( 0.000 0.000 0.000) 0.000 7.664 ( 0.000 0.000 0.000) 0.000 8.223 ( 0.000 0.000 0.000) 0.000 8.223 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.456 ( 0.000 0.000 0.000) 0.000 8.456 ( 0.000 0.000 0.000) 0.000 8.663 ( 0.000 0.000 0.000) 0.000 8.663 ( 0.000 0.000 0.000) 0.000 8.952 ( 0.000 0.000 0.000) 0.000 8.952 ( 0.000 0.000 0.000) 0.000 9.278 ( 0.000 0.000 0.000) 0.000 9.278 ( 0.000 0.000 0.000) 0.000 9.573 ( 0.000 0.000 0.000) 0.000 9.573 ( 0.000 0.000 0.000) 0.000 9.672 ( 0.000 0.000 0.000) 0.000 9.672 ( 0.000 0.000 0.000) 0.000 9.934 ( -0.000 -0.000 0.000) 0.000 9.934 ( 0.000 0.000 0.000) 0.000 10.354 ( 0.000 0.000 0.000) 0.000 10.354 ( 0.000 0.000 0.000) 0.000 10.494 ( 0.000 0.000 0.000) 0.000 10.494 ( 0.000 0.000 0.000) 0.000 11.144 ( 0.000 0.000 0.000) 0.000 11.144 ( 0.000 0.000 0.000) 0.000 11.322 ( 0.000 0.000 0.000) 0.000 11.322 ( 0.000 0.000 0.000) 0.000 11.323 ( -0.000 -0.000 0.000) 0.000 11.323 ( 0.000 0.000 0.000) 0.000 11.962 ( 0.000 0.000 0.000) 0.000 11.962 ( 0.000 0.000 0.000) 0.000 12.565 ( 0.000 0.000 0.000) 0.000 12.565 ( 0.000 0.000 0.000) 0.000 12.633 ( 0.000 0.000 0.000) 0.000 12.633 ( 0.000 0.000 0.000) 0.000 12.691 ( 0.000 0.000 0.000) 0.000 12.691 ( 0.000 0.000 0.000) 0.000 12.984 ( -0.000 -0.000 0.000) 0.000 12.984 ( 0.000 0.000 0.000) 0.000 13.031 ( 0.000 0.000 0.000) 0.000 13.031 ( 0.000 0.000 0.000) 0.000 13.138 ( -0.000 -0.000 0.000) 0.000 13.138 ( 0.000 0.000 0.000) 0.000 13.701 ( 0.000 0.000 0.000) 0.000 13.701 ( 0.000 0.000 0.000) 0.000 13.868 ( 0.000 0.000 0.000) 0.000 13.868 ( 0.000 0.000 0.000) 0.000 15.230 ( 0.000 0.000 0.000) 0.000 15.230 ( 0.000 0.000 0.000) 0.000 15.529 ( -0.000 -0.000 0.000) 0.000 15.529 ( 0.000 0.000 0.000) 0.000 15.555 ( 0.000 0.000 0.000) 0.000 15.555 ( 0.000 0.000 0.000) 0.000 15.746 ( 0.000 0.000 0.000) 0.000 15.746 ( 0.000 0.000 0.000) 0.000 16.048 ( 0.000 0.000 0.000) 0.000 16.048 ( 0.000 0.000 0.000) 0.000 16.055 ( -0.000 -0.000 0.000) 0.000 16.055 ( 0.000 0.000 0.000) 0.000 16.743 ( 0.000 0.000 0.000) 0.000 16.743 ( 0.000 0.000 0.000) 0.000 17.287 ( 0.000 0.000 0.000) 0.000 17.287 ( 0.000 0.000 0.000) 0.000 17.449 ( 0.000 0.000 0.000) 0.000 17.449 ( 0.000 0.000 0.000) 0.000 17.578 ( 0.000 0.000 0.000) 0.000 17.578 ( 0.000 0.000 0.000) 0.000 17.606 ( 0.000 0.000 0.000) 0.000 17.606 ( 0.000 0.000 0.000) 0.000 17.911 ( 0.000 0.000 0.000) 0.000 17.911 ( 0.000 0.000 0.000) 0.000 18.108 ( -0.000 -0.000 0.000) 0.000 18.108 ( 0.000 0.000 0.000) 0.000 18.252 ( 0.000 0.000 0.000) 0.000 18.252 ( 0.000 0.000 0.000) 0.000 19.308 ( 0.000 0.000 0.000) 0.000 19.308 ( 0.000 0.000 0.000) 0.000 19.353 ( -0.000 -0.000 0.000) 0.000 19.353 ( 0.000 0.000 0.000) 0.000 20.009 ( -0.000 -0.000 0.000) 0.000 20.009 ( 0.000 0.000 0.000) 0.000 20.076 ( 0.000 0.000 0.000) 0.000 20.076 ( 0.000 0.000 0.000) 0.000 20.396 ( 0.000 0.000 0.000) 0.000 20.396 ( 0.000 0.000 0.000) 0.000 20.898 ( 0.000 0.000 0.000) 0.000 20.898 ( 0.000 0.000 0.000) 0.000 21.007 ( 0.000 0.000 0.000) 0.000 21.007 ( 0.000 0.000 0.000) 0.000 21.197 ( 0.000 0.000 0.000) 0.000 21.197 ( 0.000 0.000 0.000) 0.000 21.345 ( 0.000 0.000 0.000) 0.000 21.345 ( 0.000 0.000 0.000) 0.000 21.820 ( 0.000 0.000 0.000) 0.000 21.820 ( 0.000 0.000 0.000) 0.000 22.114 ( 0.000 0.000 0.000) 0.000 22.114 ( 0.000 0.000 0.000) 0.000 22.131 ( 0.000 0.000 0.000) 0.000 22.131 ( 0.000 0.000 0.000) 0.000 22.244 ( 0.000 0.000 0.000) 0.000 22.244 ( 0.000 0.000 0.000) 0.000 22.392 ( -0.000 -0.000 0.000) 0.000 22.392 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 57 (11/20) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 15.854 15.854 15.854) 27.460 1.053 ( 15.249 15.249 15.249) 26.412 2.159 ( 30.247 30.247 30.247) 52.389 2.814 ( -10.498 -10.498 -10.498) 18.183 2.952 ( -9.069 -9.069 -9.069) 15.709 3.134 ( -2.834 -2.834 -2.834) 4.908 3.315 ( -9.852 -9.852 -9.852) 17.064 3.523 ( 1.324 1.324 1.324) 2.294 3.604 ( -0.280 -0.280 -0.280) 0.486 3.604 ( -3.072 -3.072 -3.072) 5.321 3.734 ( -0.558 -0.558 -0.558) 0.966 3.857 ( -0.642 -0.642 -0.642) 1.111 3.947 ( -5.125 -5.125 -5.125) 8.878 4.044 ( -4.763 -4.763 -4.763) 8.250 4.140 ( -5.452 -5.452 -5.452) 9.443 4.241 ( -8.106 -8.106 -8.106) 14.040 4.259 ( -7.399 -7.399 -7.399) 12.816 4.363 ( -2.595 -2.595 -2.595) 4.495 4.591 ( -5.574 -5.574 -5.574) 9.655 4.647 ( -2.371 -2.371 -2.371) 4.106 4.685 ( -0.093 -0.093 -0.093) 0.161 4.750 ( 0.039 0.039 0.039) 0.068 4.799 ( -2.173 -2.173 -2.173) 3.764 4.808 ( -7.927 -7.927 -7.927) 13.730 4.933 ( 0.376 0.376 0.376) 0.651 4.933 ( 0.035 0.035 0.035) 0.060 4.975 ( 2.284 2.284 2.284) 3.956 4.996 ( -5.478 -5.478 -5.478) 9.489 5.060 ( 2.120 2.120 2.120) 3.672 5.152 ( 0.175 0.175 0.175) 0.303 5.198 ( -4.336 -4.336 -4.336) 7.509 5.327 ( -2.562 -2.562 -2.562) 4.437 5.365 ( -0.026 -0.026 -0.026) 0.044 5.619 ( 5.039 5.039 5.039) 8.727 5.695 ( 0.266 0.266 0.266) 0.461 5.983 ( 4.895 4.895 4.895) 8.478 6.039 ( -0.175 -0.175 -0.175) 0.303 6.144 ( 6.354 6.354 6.354) 11.006 6.228 ( 4.988 4.988 4.988) 8.639 6.322 ( 5.519 5.519 5.519) 9.559 6.421 ( 5.224 5.224 5.224) 9.047 6.511 ( 4.504 4.504 4.504) 7.802 6.879 ( -4.797 -4.797 -4.797) 8.309 6.907 ( -0.794 -0.794 -0.794) 1.375 6.981 ( -4.117 -4.117 -4.117) 7.131 7.055 ( -2.098 -2.098 -2.098) 3.634 7.102 ( -0.293 -0.293 -0.293) 0.507 7.210 ( 0.388 0.388 0.388) 0.672 7.304 ( 0.017 0.017 0.017) 0.030 7.406 ( 2.863 2.863 2.863) 4.959 7.465 ( 3.616 3.616 3.616) 6.264 7.721 ( -1.612 -1.612 -1.612) 2.792 7.741 ( -0.906 -0.906 -0.906) 1.568 8.072 ( -0.303 -0.303 -0.303) 0.524 8.091 ( 1.450 1.450 1.450) 2.512 8.118 ( -4.307 -4.307 -4.307) 7.460 8.284 ( -1.986 -1.986 -1.986) 3.440 8.382 ( 3.175 3.175 3.175) 5.499 8.452 ( 1.645 1.645 1.645) 2.849 8.512 ( 5.570 5.570 5.570) 9.648 8.668 ( -3.868 -3.868 -3.868) 6.699 8.672 ( 2.525 2.525 2.525) 4.373 8.773 ( -0.311 -0.311 -0.311) 0.539 8.819 ( -5.460 -5.460 -5.460) 9.458 9.137 ( 1.562 1.562 1.562) 2.705 9.183 ( -2.020 -2.020 -2.020) 3.499 9.347 ( -2.208 -2.208 -2.208) 3.824 9.390 ( 3.859 3.859 3.859) 6.684 9.483 ( 5.159 5.159 5.159) 8.935 9.685 ( 8.344 8.344 8.344) 14.452 9.890 ( 3.038 3.038 3.038) 5.263 10.081 ( -2.289 -2.289 -2.289) 3.965 10.240 ( -6.954 -6.954 -6.954) 12.044 10.384 ( 0.753 0.753 0.753) 1.305 10.406 ( 8.758 8.758 8.758) 15.169 10.528 ( 1.800 1.800 1.800) 3.117 11.110 ( -2.732 -2.732 -2.732) 4.731 11.117 ( -4.142 -4.142 -4.142) 7.173 11.185 ( -1.666 -1.666 -1.666) 2.886 11.336 ( 0.966 0.966 0.966) 1.673 11.387 ( -0.675 -0.675 -0.675) 1.169 11.680 ( 0.650 0.650 0.650) 1.126 11.890 ( 2.664 2.664 2.664) 4.613 12.051 ( 3.996 3.996 3.996) 6.921 12.213 ( 8.032 8.032 8.032) 13.912 12.443 ( 2.534 2.534 2.534) 4.389 12.512 ( -1.552 -1.552 -1.552) 2.687 12.519 ( -5.834 -5.834 -5.834) 10.104 12.549 ( 1.233 1.233 1.233) 2.136 12.730 ( 0.397 0.397 0.397) 0.688 12.784 ( 1.248 1.248 1.248) 2.162 12.883 ( 1.584 1.584 1.584) 2.744 12.966 ( 2.626 2.626 2.626) 4.548 13.065 ( -2.556 -2.556 -2.556) 4.427 13.470 ( -3.353 -3.353 -3.353) 5.808 13.477 ( -2.046 -2.046 -2.046) 3.543 13.637 ( 2.299 2.299 2.299) 3.982 13.812 ( -1.338 -1.338 -1.338) 2.318 13.861 ( -2.814 -2.814 -2.814) 4.875 14.007 ( -0.641 -0.641 -0.641) 1.111 15.182 ( 1.545 1.545 1.545) 2.676 15.266 ( -1.146 -1.146 -1.146) 1.986 15.335 ( 1.129 1.129 1.129) 1.955 15.399 ( 2.979 2.979 2.979) 5.161 15.447 ( -3.306 -3.306 -3.306) 5.726 15.645 ( 0.867 0.867 0.867) 1.502 15.824 ( 0.635 0.635 0.635) 1.100 15.948 ( -0.554 -0.554 -0.554) 0.960 15.949 ( -0.692 -0.692 -0.692) 1.199 16.328 ( -6.182 -6.182 -6.182) 10.707 16.467 ( -2.648 -2.648 -2.648) 4.586 16.532 ( -6.213 -6.213 -6.213) 10.761 16.593 ( -4.180 -4.180 -4.180) 7.240 16.692 ( -2.087 -2.087 -2.087) 3.615 16.964 ( 4.846 4.846 4.846) 8.393 17.205 ( 7.278 7.278 7.278) 12.606 17.364 ( -2.403 -2.403 -2.403) 4.162 17.587 ( -1.042 -1.042 -1.042) 1.805 17.646 ( -0.494 -0.494 -0.494) 0.855 17.712 ( -1.557 -1.557 -1.557) 2.696 17.790 ( -4.516 -4.516 -4.516) 7.823 17.791 ( 0.235 0.235 0.235) 0.407 17.897 ( -4.047 -4.047 -4.047) 7.009 17.950 ( 0.793 0.793 0.793) 1.374 17.975 ( -1.152 -1.152 -1.152) 1.996 18.162 ( -0.207 -0.207 -0.207) 0.359 18.175 ( 1.710 1.710 1.710) 2.961 18.362 ( 0.980 0.980 0.980) 1.697 19.050 ( 2.628 2.628 2.628) 4.553 19.167 ( 2.354 2.354 2.354) 4.077 19.168 ( 3.414 3.414 3.414) 5.913 19.658 ( -3.484 -3.484 -3.484) 6.034 19.781 ( 3.795 3.795 3.795) 6.574 19.800 ( 4.093 4.093 4.093) 7.090 20.133 ( -3.082 -3.082 -3.082) 5.338 20.286 ( -1.756 -1.756 -1.756) 3.042 20.332 ( 0.436 0.436 0.436) 0.756 20.616 ( -4.085 -4.085 -4.085) 7.076 20.951 ( 1.060 1.060 1.060) 1.836 20.975 ( -0.210 -0.210 -0.210) 0.363 20.985 ( -2.549 -2.549 -2.549) 4.415 21.011 ( 1.147 1.147 1.147) 1.987 21.178 ( 0.515 0.515 0.515) 0.891 21.284 ( -2.632 -2.632 -2.632) 4.559 21.384 ( -2.655 -2.655 -2.655) 4.599 21.486 ( -0.575 -0.575 -0.575) 0.996 21.511 ( 5.710 5.710 5.710) 9.890 21.815 ( -0.360 -0.360 -0.360) 0.623 21.973 ( 1.647 1.647 1.647) 2.853 22.023 ( 3.509 3.509 3.509) 6.078 22.081 ( 2.758 2.758 2.758) 4.777 22.129 ( -0.702 -0.702 -0.702) 1.216 22.181 ( 1.482 1.482 1.482) 2.567 22.247 ( -0.143 -0.143 -0.143) 0.248 22.319 ( -0.335 -0.335 -0.335) 0.581 22.430 ( 0.122 0.122 0.122) 0.211 ======================= Grid point 58 (12/20) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 24.161 5.844 5.844) 25.535 1.520 ( 25.285 5.198 5.198) 26.332 2.465 ( -21.120 -2.335 -2.335) 21.377 2.582 ( -14.590 2.669 2.669) 15.071 2.793 ( 13.343 0.062 0.062) 13.343 3.110 ( -6.739 -10.063 -10.063) 15.747 3.228 ( 10.094 -4.802 -4.802) 12.165 3.472 ( -3.721 -3.502 -3.502) 6.194 3.533 ( -3.351 -0.650 -0.650) 3.475 3.605 ( 0.081 -3.185 -3.185) 4.505 3.772 ( -2.160 -3.136 -3.136) 4.933 3.790 ( 1.877 -2.277 -2.277) 3.728 3.862 ( -3.418 -3.440 -3.440) 5.946 3.905 ( -7.333 -4.195 -4.195) 9.433 3.974 ( -6.331 -3.261 -3.261) 7.833 4.131 ( -2.550 -6.610 -6.610) 9.690 4.165 ( -4.689 -8.571 -8.571) 12.997 4.345 ( 0.678 -0.671 -0.671) 1.166 4.483 ( -4.209 -1.375 -1.375) 4.637 4.534 ( -6.438 1.302 1.302) 6.696 4.589 ( -6.312 -1.550 -1.550) 6.682 4.644 ( -5.216 -1.785 -1.785) 5.794 4.757 ( -0.746 -2.023 -2.023) 2.957 4.824 ( -0.027 -2.111 -2.111) 2.986 4.869 ( -2.536 -3.676 -3.676) 5.785 4.922 ( -4.055 0.986 0.986) 4.288 4.974 ( 2.207 0.079 0.079) 2.210 5.026 ( -0.311 0.368 0.368) 0.606 5.067 ( -1.003 2.103 2.103) 3.138 5.129 ( 1.277 1.216 1.216) 2.142 5.187 ( -0.837 0.481 0.481) 1.078 5.259 ( -4.658 4.041 4.041) 7.373 5.341 ( -1.361 1.615 1.615) 2.658 5.425 ( -9.101 7.335 7.335) 13.800 5.883 ( 10.008 1.896 1.896) 10.361 6.030 ( 3.469 4.140 4.140) 6.805 6.150 ( 0.410 9.411 9.411) 13.316 6.231 ( 8.449 -2.916 -2.916) 9.402 6.398 ( 2.270 3.779 3.779) 5.807 6.449 ( 7.897 -0.330 -0.330) 7.911 6.488 ( 2.813 3.237 3.237) 5.373 6.651 ( 8.183 -2.994 -2.994) 9.214 6.777 ( -1.907 -1.374 -1.374) 2.723 6.855 ( -4.713 -0.383 -0.383) 4.744 6.920 ( -1.256 -4.121 -4.121) 5.963 7.050 ( -0.352 -4.119 -4.119) 5.836 7.093 ( -0.538 -2.408 -2.408) 3.448 7.185 ( -2.818 0.169 0.169) 2.828 7.342 ( 4.564 1.461 1.461) 5.010 7.476 ( 3.988 1.287 1.287) 4.384 7.546 ( 3.161 1.280 1.280) 3.643 7.642 ( -6.195 -0.777 -0.777) 6.291 7.702 ( -1.477 0.156 0.156) 1.494 7.919 ( -11.202 -1.381 -1.381) 11.371 8.117 ( 3.080 -2.107 -2.107) 4.285 8.147 ( 2.885 -4.800 -4.800) 7.375 8.290 ( 2.420 -1.527 -1.527) 3.244 8.391 ( -0.667 -0.088 -0.088) 0.679 8.503 ( -5.039 2.331 2.331) 6.022 8.565 ( -0.227 3.309 3.309) 4.686 8.600 ( 0.725 3.880 3.880) 5.535 8.732 ( 6.136 -0.291 -0.291) 6.150 8.793 ( 0.870 2.094 2.094) 3.086 8.813 ( 4.753 2.506 2.506) 5.929 8.979 ( -9.493 2.969 2.969) 10.380 9.143 ( -6.010 2.294 2.294) 6.830 9.390 ( 4.431 -0.594 -0.594) 4.510 9.454 ( 2.846 6.387 6.387) 9.471 9.676 ( 10.340 -0.921 -0.921) 10.421 9.893 ( 11.608 5.639 5.639) 14.083 9.940 ( 0.142 -0.005 -0.005) 0.142 10.058 ( 1.358 -2.787 -2.787) 4.169 10.106 ( -4.998 -9.387 -9.387) 14.185 10.386 ( -4.164 1.050 1.050) 4.421 10.527 ( 0.719 0.892 0.892) 1.452 10.558 ( 4.248 4.323 4.323) 7.445 11.030 ( -3.807 -0.561 -0.561) 3.889 11.040 ( -3.506 -2.605 -2.605) 5.086 11.204 ( 3.820 -3.847 -3.847) 6.648 11.330 ( -1.063 -0.615 -0.615) 1.373 11.394 ( 1.491 2.763 2.763) 4.182 11.604 ( -6.434 4.714 4.714) 9.265 11.988 ( 6.147 0.553 0.553) 6.197 12.188 ( 8.214 1.447 1.447) 8.465 12.320 ( -9.695 -1.606 -1.606) 9.957 12.375 ( 7.026 7.143 7.143) 12.305 12.465 ( -4.056 0.040 0.040) 4.056 12.567 ( 7.514 2.976 2.976) 8.613 12.600 ( 1.051 0.955 0.955) 1.711 12.706 ( -0.290 0.624 0.624) 0.928 12.785 ( -0.947 2.072 2.072) 3.079 12.881 ( -1.965 1.440 1.440) 2.830 13.039 ( 1.940 -2.933 -2.933) 4.580 13.117 ( 5.893 -4.011 -4.011) 8.179 13.337 ( -2.794 -1.066 -1.066) 3.175 13.503 ( 1.849 -2.635 -2.635) 4.160 13.648 ( -3.207 0.226 0.226) 3.223 13.740 ( -8.568 -2.149 -2.149) 9.091 13.827 ( 3.733 -1.439 -1.439) 4.251 13.985 ( -1.876 -2.424 -2.424) 3.907 15.203 ( 0.813 2.018 2.018) 2.968 15.243 ( -1.151 -0.231 -0.231) 1.196 15.374 ( 2.681 0.873 0.873) 2.952 15.441 ( 3.170 -2.314 -2.314) 4.557 15.470 ( 4.028 2.326 2.326) 5.201 15.636 ( -2.792 1.402 1.402) 3.425 15.800 ( -4.143 1.620 1.620) 4.734 15.883 ( -3.571 3.803 3.803) 6.455 15.934 ( -0.527 2.815 2.815) 4.016 16.112 ( -12.470 -0.581 -0.581) 12.497 16.406 ( -1.695 -5.551 -5.551) 8.032 16.439 ( -2.746 -8.620 -8.620) 12.496 16.585 ( 2.077 -6.503 -6.503) 9.429 16.666 ( -1.062 -5.192 -5.192) 7.419 17.079 ( 6.205 1.471 1.471) 6.544 17.288 ( -1.652 -4.759 -4.759) 6.929 17.382 ( 6.087 5.219 5.219) 9.568 17.564 ( 0.013 -0.023 -0.023) 0.035 17.643 ( -3.886 0.164 0.164) 3.893 17.651 ( -2.001 0.176 0.176) 2.017 17.717 ( -2.712 -0.734 -0.734) 2.904 17.774 ( -1.654 -1.234 -1.234) 2.405 17.799 ( -4.139 -1.066 -1.066) 4.405 17.847 ( -3.683 2.144 2.144) 4.770 18.066 ( 2.944 -3.259 -3.259) 5.469 18.151 ( -1.413 0.275 0.275) 1.465 18.229 ( 4.472 -1.546 -1.546) 4.978 18.366 ( -0.850 -0.656 -0.656) 1.258 19.115 ( 3.196 3.850 3.850) 6.313 19.176 ( 0.089 4.696 4.696) 6.641 19.297 ( 7.255 0.785 0.785) 7.340 19.569 ( -5.310 -2.187 -2.187) 6.145 19.872 ( 4.415 2.870 2.870) 5.997 19.913 ( 6.981 2.424 2.424) 7.777 20.047 ( -4.621 -0.201 -0.201) 4.630 20.208 ( -5.641 -0.234 -0.234) 5.651 20.375 ( 3.304 -0.899 -0.899) 3.540 20.531 ( -4.171 -2.963 -2.963) 5.912 20.898 ( -1.733 -0.068 -0.068) 1.736 20.940 ( -2.667 -1.948 -1.948) 3.834 21.000 ( 1.725 -0.773 -0.773) 2.042 21.071 ( 1.306 -2.352 -2.352) 3.573 21.188 ( 0.924 -0.389 -0.389) 1.076 21.244 ( -1.163 -2.653 -2.653) 3.928 21.347 ( -0.401 -0.078 -0.078) 0.416 21.446 ( -2.937 1.238 1.238) 3.419 21.615 ( 4.607 5.298 5.298) 8.796 21.780 ( -3.218 1.739 1.739) 4.050 22.018 ( 2.679 1.197 1.197) 3.169 22.071 ( 0.718 0.880 0.880) 1.438 22.135 ( 2.079 -0.615 -0.615) 2.254 22.153 ( 2.997 0.976 0.976) 3.299 22.206 ( -0.092 0.143 0.143) 0.222 22.259 ( 1.268 0.162 0.162) 1.289 22.322 ( 0.920 1.416 1.416) 2.204 22.414 ( -1.523 1.638 1.638) 2.772 ======================= Grid point 59 (13/20) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -11.359 -1.102 -1.102) 11.466 1.867 ( 11.359 -1.102 -1.102) 11.466 2.165 ( -12.402 2.199 2.199) 12.786 2.165 ( 12.402 2.199 2.199) 12.786 2.989 ( -5.831 -9.628 -9.628) 14.812 2.989 ( 5.831 -9.628 -9.628) 14.812 3.370 ( -3.859 -6.240 -6.240) 9.632 3.370 ( 3.859 -6.240 -6.240) 9.632 3.637 ( -3.705 -7.185 -7.185) 10.816 3.637 ( 3.705 -7.185 -7.185) 10.816 3.716 ( -10.178 -2.216 -2.216) 10.649 3.716 ( 10.178 -2.216 -2.216) 10.649 3.839 ( -2.019 -0.866 -0.866) 2.361 3.839 ( 2.019 -0.866 -0.866) 2.361 4.053 ( -7.919 -4.745 -4.745) 10.380 4.053 ( 7.919 -4.745 -4.745) 10.380 4.193 ( -12.213 2.841 2.841) 12.857 4.193 ( 12.213 2.841 2.841) 12.857 4.483 ( -4.163 0.932 0.932) 4.367 4.483 ( 4.163 0.932 0.932) 4.367 4.521 ( -3.562 1.121 1.121) 3.899 4.521 ( 3.562 1.121 1.121) 3.899 4.767 ( -2.089 -0.534 -0.534) 2.221 4.767 ( 2.089 -0.534 -0.534) 2.221 4.853 ( -1.559 -0.110 -0.110) 1.567 4.853 ( 1.559 -0.110 -0.110) 1.567 5.009 ( -1.186 -0.055 -0.055) 1.189 5.009 ( 1.186 -0.055 -0.055) 1.189 5.090 ( -2.252 -0.095 -0.095) 2.256 5.090 ( 2.252 -0.095 -0.095) 2.256 5.207 ( -2.362 3.500 3.500) 5.484 5.207 ( 2.362 3.500 3.500) 5.484 5.344 ( -1.791 1.267 1.267) 2.534 5.344 ( 1.791 1.267 1.267) 2.534 6.013 ( -3.883 6.780 6.780) 10.345 6.013 ( 3.883 6.780 6.780) 10.345 6.259 ( -5.875 2.648 2.648) 6.967 6.259 ( 5.875 2.648 2.648) 6.967 6.429 ( -1.753 1.266 1.266) 2.506 6.429 ( 1.753 1.266 1.266) 2.506 6.660 ( -7.461 -1.283 -1.283) 7.679 6.660 ( 7.461 -1.283 -1.283) 7.679 6.800 ( -1.931 -1.873 -1.873) 3.278 6.800 ( 1.931 -1.873 -1.873) 3.278 6.973 ( -6.401 -5.698 -5.698) 10.292 6.973 ( 6.401 -5.698 -5.698) 10.292 7.119 ( -2.823 -1.665 -1.665) 3.676 7.119 ( 2.823 -1.665 -1.665) 3.676 7.470 ( -7.047 0.873 0.873) 7.155 7.470 ( 7.047 0.873 0.873) 7.155 7.574 ( -2.445 1.206 1.206) 2.981 7.574 ( 2.445 1.206 1.206) 2.981 7.727 ( -5.647 -0.250 -0.250) 5.658 7.727 ( 5.647 -0.250 -0.250) 5.658 8.175 ( -1.127 -7.228 -7.228) 10.284 8.175 ( 1.127 -7.228 -7.228) 10.284 8.355 ( -3.957 1.999 1.999) 4.864 8.355 ( 3.957 1.999 1.999) 4.864 8.458 ( -3.395 1.293 1.293) 3.856 8.458 ( 3.395 1.293 1.293) 3.856 8.730 ( -5.570 6.395 6.395) 10.622 8.730 ( 5.570 6.395 6.395) 10.622 8.836 ( -3.824 -0.355 -0.355) 3.857 8.836 ( 3.824 -0.355 -0.355) 3.857 8.979 ( -9.136 5.112 5.112) 11.650 8.979 ( 9.136 5.112 5.112) 11.650 9.465 ( -2.045 4.673 4.673) 6.918 9.465 ( 2.045 4.673 4.673) 6.918 9.854 ( -7.135 -4.947 -4.947) 9.993 9.854 ( 7.135 -4.947 -4.947) 9.993 10.051 ( -2.801 -3.876 -3.876) 6.155 10.051 ( 2.801 -3.876 -3.876) 6.155 10.199 ( -11.747 2.070 2.070) 12.106 10.199 ( 11.747 2.070 2.070) 12.106 10.571 ( -2.137 0.964 0.964) 2.534 10.571 ( 2.137 0.964 0.964) 2.534 10.994 ( -0.521 -0.283 -0.283) 0.657 10.994 ( 0.521 -0.283 -0.283) 0.657 11.289 ( -3.295 -3.668 -3.668) 6.146 11.289 ( 3.295 -3.668 -3.668) 6.146 11.469 ( -5.987 5.005 5.005) 9.271 11.469 ( 5.987 5.005 5.005) 9.271 12.132 ( -8.231 -0.408 -0.408) 8.251 12.132 ( 8.231 -0.408 -0.408) 8.251 12.351 ( -7.045 0.714 0.714) 7.117 12.351 ( 7.045 0.714 0.714) 7.117 12.507 ( -6.150 5.847 5.847) 10.306 12.507 ( 6.150 5.847 5.847) 10.306 12.743 ( -3.019 2.345 2.345) 4.485 12.743 ( 3.019 2.345 2.345) 4.485 12.774 ( -7.291 0.319 0.319) 7.305 12.774 ( 7.291 0.319 0.319) 7.305 13.099 ( -3.834 -4.665 -4.665) 7.630 13.099 ( 3.834 -4.665 -4.665) 7.630 13.479 ( -11.026 -1.586 -1.586) 11.251 13.479 ( 11.026 -1.586 -1.586) 11.251 13.584 ( -4.726 -1.365 -1.365) 5.105 13.584 ( 4.726 -1.365 -1.365) 5.105 13.921 ( -4.400 -2.322 -2.322) 5.490 13.921 ( 4.400 -2.322 -2.322) 5.490 15.221 ( -1.001 1.380 1.380) 2.193 15.221 ( 1.001 1.380 1.380) 2.193 15.470 ( -4.560 0.601 0.601) 4.638 15.470 ( 4.560 0.601 0.601) 4.638 15.539 ( -3.088 0.322 0.322) 3.121 15.539 ( 3.088 0.322 0.322) 3.121 15.780 ( -4.399 2.557 2.557) 5.695 15.780 ( 4.399 2.557 2.557) 5.695 15.957 ( -3.069 3.667 3.667) 6.026 15.957 ( 3.069 3.667 3.667) 6.026 16.402 ( -1.003 -7.805 -7.805) 11.083 16.402 ( 1.003 -7.805 -7.805) 11.083 16.634 ( -2.230 -6.526 -6.526) 9.495 16.634 ( 2.230 -6.526 -6.526) 9.495 17.205 ( -5.800 -3.409 -3.409) 7.542 17.205 ( 5.800 -3.409 -3.409) 7.542 17.523 ( -7.037 3.766 3.766) 8.825 17.523 ( 7.037 3.766 3.766) 8.825 17.598 ( -3.102 -0.727 -0.727) 3.268 17.598 ( 3.102 -0.727 -0.727) 3.268 17.704 ( -2.370 0.156 0.156) 2.380 17.704 ( 2.370 0.156 0.156) 2.380 17.802 ( -1.594 1.100 1.100) 2.227 17.802 ( 1.594 1.100 1.100) 2.227 18.111 ( -2.164 -1.884 -1.884) 3.432 18.111 ( 2.164 -1.884 -1.884) 3.432 18.320 ( -3.682 -1.756 -1.756) 4.441 18.320 ( 3.682 -1.756 -1.756) 4.441 19.164 ( -1.493 4.630 4.630) 6.716 19.164 ( 1.493 4.630 4.630) 6.716 19.444 ( -6.941 -0.568 -0.568) 6.988 19.444 ( 6.941 -0.568 -0.568) 6.988 19.955 ( -3.868 1.452 1.452) 4.379 19.955 ( 3.868 1.452 1.452) 4.379 20.071 ( -7.492 1.207 1.207) 7.684 20.071 ( 7.492 1.207 1.207) 7.684 20.450 ( -3.892 -1.763 -1.763) 4.622 20.450 ( 3.892 -1.763 -1.763) 4.622 20.895 ( -1.313 -1.783 -1.783) 2.844 20.895 ( 1.313 -1.783 -1.783) 2.844 21.047 ( -2.561 -1.512 -1.512) 3.337 21.047 ( 2.561 -1.512 -1.512) 3.337 21.218 ( -1.758 -2.300 -2.300) 3.697 21.218 ( 1.758 -2.300 -2.300) 3.697 21.381 ( -3.159 1.620 1.620) 3.902 21.381 ( 3.159 1.620 1.620) 3.902 21.702 ( -4.124 3.839 3.839) 6.818 21.702 ( 4.124 3.839 3.839) 6.818 22.064 ( -1.482 0.474 0.474) 1.627 22.064 ( 1.482 0.474 0.474) 1.627 22.166 ( -1.250 -1.014 -1.014) 1.902 22.166 ( 1.250 -1.014 -1.014) 1.902 22.240 ( -2.645 0.749 0.749) 2.849 22.240 ( 2.645 0.749 0.749) 2.849 22.370 ( -2.841 2.290 2.290) 4.308 22.370 ( 2.841 2.290 2.290) 4.308 ======================= Grid point 65 (14/20) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 12.803 12.803 7.793) 19.712 1.748 ( 13.723 13.723 -2.272) 19.540 2.353 ( -10.386 -10.386 -1.377) 14.752 2.437 ( -14.516 -14.516 -1.308) 20.570 2.756 ( -2.522 -2.522 1.939) 4.060 2.887 ( -10.057 -10.057 -8.240) 16.437 3.233 ( 2.998 2.998 -10.595) 11.412 3.316 ( -6.420 -6.420 -13.962) 16.654 3.506 ( -2.533 -2.533 -2.951) 4.642 3.610 ( -0.761 -0.761 -8.975) 9.039 3.673 ( -6.921 -6.921 -3.098) 10.266 3.725 ( -1.397 -1.397 -6.294) 6.597 3.788 ( -0.699 -0.699 -9.306) 9.359 3.826 ( -5.637 -5.637 -4.494) 9.151 3.931 ( -4.324 -4.324 -3.402) 6.998 3.988 ( -3.239 -3.239 -2.392) 5.168 4.109 ( 3.209 3.209 -5.334) 7.003 4.334 ( 0.216 0.216 6.727) 6.734 4.420 ( -2.164 -2.164 2.674) 4.064 4.530 ( -0.391 -0.391 -1.146) 1.272 4.557 ( -2.203 -2.203 0.259) 3.127 4.620 ( -0.548 -0.548 -2.546) 2.661 4.688 ( -0.557 -0.557 3.021) 3.122 4.800 ( -1.934 -1.934 -2.465) 3.682 4.859 ( 1.408 1.408 -2.127) 2.914 4.914 ( -1.700 -1.700 6.381) 6.818 4.984 ( 1.207 1.207 0.806) 1.888 5.025 ( -0.902 -0.902 3.825) 4.032 5.085 ( 1.702 1.702 -0.925) 2.579 5.188 ( 2.733 2.733 3.282) 5.071 5.237 ( 3.629 3.629 2.439) 5.682 5.294 ( -0.781 -0.781 3.558) 3.725 5.353 ( -0.344 -0.344 3.870) 3.900 5.660 ( 0.659 0.659 6.622) 6.688 5.753 ( -0.281 -0.281 10.560) 10.567 6.064 ( 2.708 2.708 4.213) 5.694 6.299 ( 4.061 4.061 4.938) 7.575 6.317 ( 2.731 2.731 1.067) 4.006 6.461 ( 3.651 3.651 1.391) 5.348 6.482 ( 3.337 3.337 -2.504) 5.342 6.564 ( 1.422 1.422 0.010) 2.011 6.605 ( 1.321 1.321 -3.103) 3.622 6.736 ( -1.352 -1.352 -1.659) 2.531 6.810 ( -3.669 -3.669 -1.275) 5.344 6.870 ( -0.953 -0.953 -4.883) 5.066 6.970 ( -3.693 -3.693 -4.205) 6.705 7.045 ( -1.208 -1.208 -4.176) 4.512 7.148 ( -4.079 -4.079 -1.404) 5.937 7.400 ( 4.527 4.527 4.533) 7.844 7.514 ( 1.868 1.868 -1.761) 3.174 7.582 ( 1.946 1.946 0.447) 2.788 7.627 ( -0.728 -0.728 1.123) 1.524 7.677 ( -1.934 -1.934 3.354) 4.328 7.833 ( -7.144 -7.144 -0.595) 10.121 8.044 ( -2.341 -2.341 -10.480) 10.990 8.071 ( -2.940 -2.940 -8.099) 9.105 8.325 ( 4.241 4.241 4.256) 7.354 8.420 ( 2.183 2.183 1.438) 3.406 8.518 ( -1.440 -1.440 5.669) 6.024 8.553 ( -1.977 -1.977 5.672) 6.324 8.718 ( 2.122 2.122 4.554) 5.454 8.755 ( 6.614 6.614 4.831) 10.527 8.815 ( -0.025 -0.025 4.141) 4.141 8.940 ( 4.186 4.186 0.208) 5.924 8.996 ( 1.612 1.612 3.630) 4.286 9.168 ( -0.654 -0.654 -4.674) 4.765 9.403 ( 3.327 3.327 -10.443) 11.454 9.571 ( 3.590 3.590 8.297) 9.727 9.707 ( 1.651 1.651 4.570) 5.132 9.851 ( -6.720 -6.720 -7.420) 12.057 9.966 ( -1.119 -1.119 -0.497) 1.658 10.007 ( -0.518 -0.518 -2.750) 2.846 10.074 ( 8.057 8.057 3.174) 11.828 10.410 ( -1.161 -1.161 0.105) 1.645 10.505 ( -1.181 -1.181 0.584) 1.770 10.612 ( -0.166 -0.166 0.337) 0.411 11.001 ( -0.599 -0.599 -2.526) 2.664 11.036 ( 0.333 0.333 -4.817) 4.840 11.145 ( -0.640 -0.640 -4.205) 4.302 11.282 ( -3.570 -3.570 -4.140) 6.530 11.469 ( 4.595 4.595 8.542) 10.733 11.656 ( -1.007 -1.007 11.604) 11.691 11.992 ( 1.655 1.655 4.292) 4.889 12.211 ( -6.515 -6.515 4.690) 10.338 12.290 ( 6.449 6.449 -2.454) 9.445 12.519 ( 1.823 1.823 -3.142) 4.064 12.536 ( 6.110 6.110 1.825) 8.832 12.587 ( 0.862 0.862 -1.603) 2.013 12.671 ( 6.036 6.036 3.354) 9.172 12.718 ( 1.508 1.508 2.923) 3.618 12.792 ( -2.669 -2.669 -1.285) 3.987 12.910 ( 1.128 1.128 2.946) 3.350 12.981 ( -1.835 -1.835 -3.854) 4.647 13.112 ( 2.044 2.044 -1.226) 3.140 13.251 ( -4.265 -4.265 3.286) 6.868 13.494 ( 0.739 0.739 -3.899) 4.036 13.599 ( -5.831 -5.831 0.345) 8.254 13.691 ( -2.350 -2.350 -0.443) 3.353 13.810 ( 0.747 0.747 -4.398) 4.523 13.927 ( -3.098 -3.098 -4.468) 6.257 15.230 ( 1.433 1.433 4.203) 4.666 15.265 ( 1.234 1.234 1.985) 2.643 15.405 ( 1.565 1.565 1.675) 2.776 15.438 ( 3.840 3.840 -0.588) 5.462 15.528 ( 2.465 2.465 0.359) 3.505 15.649 ( -1.107 -1.107 2.511) 2.960 15.804 ( -1.872 -1.872 0.614) 2.718 15.915 ( -2.076 -2.076 2.826) 4.075 15.983 ( 1.688 1.688 3.153) 3.954 16.078 ( -2.985 -2.985 1.778) 4.581 16.225 ( -7.840 -7.840 -3.809) 11.723 16.246 ( -6.442 -6.442 0.189) 9.112 16.545 ( 0.625 0.625 -14.013) 14.041 16.603 ( -1.830 -1.830 -11.952) 12.229 17.100 ( 0.523 0.523 -5.708) 5.756 17.184 ( -4.371 -4.371 -11.268) 12.852 17.480 ( 4.035 4.035 3.603) 6.749 17.550 ( -0.526 -0.526 1.138) 1.360 17.619 ( -1.188 -1.188 4.078) 4.410 17.650 ( -1.691 -1.691 1.157) 2.656 17.712 ( -1.077 -1.077 5.016) 5.242 17.735 ( -2.171 -2.171 1.274) 3.325 17.802 ( 2.640 2.640 0.369) 3.751 17.881 ( 0.630 0.630 2.541) 2.693 18.034 ( -0.005 -0.005 -6.284) 6.284 18.139 ( -3.010 -3.010 -3.702) 5.641 18.210 ( 1.881 1.881 -0.188) 2.667 18.339 ( -2.164 -2.164 -0.619) 3.123 19.203 ( 4.306 4.306 4.152) 7.370 19.276 ( 2.905 2.905 3.484) 5.387 19.323 ( 3.226 3.226 2.838) 5.373 19.511 ( -3.508 -3.508 0.096) 4.962 19.945 ( 3.338 3.338 2.047) 5.145 19.974 ( 3.795 3.795 1.361) 5.537 20.034 ( -0.815 -0.815 0.565) 1.283 20.178 ( -3.161 -3.161 -0.264) 4.478 20.375 ( 1.208 1.208 0.171) 1.717 20.468 ( -2.973 -2.973 -1.205) 4.373 20.858 ( -2.904 -2.904 -6.050) 7.312 20.875 ( -2.902 -2.902 -2.905) 5.028 21.025 ( 1.255 1.255 -0.569) 1.864 21.050 ( 0.264 0.264 0.797) 0.881 21.171 ( -0.572 -0.572 -0.417) 0.910 21.206 ( -1.656 -1.656 -2.724) 3.592 21.361 ( 1.595 1.595 2.911) 3.683 21.441 ( -1.322 -1.322 4.252) 4.645 21.713 ( 3.859 3.859 1.448) 5.646 21.800 ( -0.262 -0.262 -1.444) 1.491 22.049 ( 1.583 1.583 -0.205) 2.247 22.068 ( -0.111 -0.111 -1.278) 1.288 22.127 ( 0.170 0.170 -0.675) 0.717 22.177 ( -1.728 -1.728 -0.626) 2.522 22.216 ( 3.657 3.657 3.785) 6.409 22.298 ( 1.332 1.332 2.613) 3.221 22.351 ( 2.084 2.084 1.783) 3.444 22.430 ( -0.245 -0.245 1.963) 1.994 ======================= Grid point 66 (15/20) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( -10.927 3.169 0.468) 11.387 1.878 ( 10.927 3.169 0.468) 11.387 2.178 ( -6.653 -2.828 -0.725) 7.266 2.178 ( 6.653 -2.828 -0.725) 7.266 2.755 ( -3.194 -10.519 -1.813) 11.142 2.755 ( 3.194 -10.519 -1.813) 11.142 3.255 ( -0.778 -4.500 -14.723) 15.415 3.255 ( 0.778 -4.500 -14.723) 15.415 3.525 ( -3.986 -2.451 -7.577) 8.906 3.525 ( 3.986 -2.451 -7.577) 8.906 3.651 ( -5.223 -4.026 -5.901) 8.849 3.651 ( 5.223 -4.026 -5.901) 8.849 3.782 ( -1.710 -3.397 -8.625) 9.426 3.782 ( 1.710 -3.397 -8.625) 9.426 3.902 ( -2.940 -7.971 -8.099) 11.738 3.902 ( 2.940 -7.971 -8.099) 11.738 4.249 ( -7.022 0.132 3.463) 7.831 4.249 ( 7.022 0.132 3.463) 7.831 4.495 ( -4.213 1.339 1.941) 4.828 4.495 ( 4.213 1.339 1.941) 4.828 4.578 ( -4.216 3.402 1.576) 5.642 4.578 ( 4.216 3.402 1.576) 5.642 4.730 ( -4.355 -0.449 2.299) 4.945 4.730 ( 4.355 -0.449 2.299) 4.945 4.879 ( -1.419 0.695 3.816) 4.130 4.879 ( 1.419 0.695 3.816) 4.130 5.009 ( -0.852 -0.099 2.868) 2.994 5.009 ( 0.852 -0.099 2.868) 2.994 5.161 ( -5.061 5.106 2.404) 7.581 5.161 ( 5.061 5.106 2.404) 7.581 5.290 ( -1.877 1.684 3.739) 4.510 5.290 ( 1.877 1.684 3.739) 4.510 5.406 ( -9.185 9.137 4.678) 13.774 5.406 ( 9.185 9.137 4.678) 13.774 6.016 ( -9.945 -8.969 6.139) 14.733 6.016 ( 9.945 -8.969 6.139) 14.733 6.314 ( -0.958 3.740 5.306) 6.562 6.314 ( 0.958 3.740 5.306) 6.562 6.512 ( -1.492 4.233 -1.360) 4.690 6.512 ( 1.492 4.233 -1.360) 4.690 6.609 ( -4.142 -1.791 -0.489) 4.539 6.609 ( 4.142 -1.791 -0.489) 4.539 6.760 ( -1.631 -1.540 -2.720) 3.526 6.760 ( 1.631 -1.540 -2.720) 3.526 6.887 ( -3.816 -2.297 -6.391) 7.790 6.887 ( 3.816 -2.297 -6.391) 7.790 7.063 ( -3.041 -3.163 -2.657) 5.129 7.063 ( 3.041 -3.163 -2.657) 5.129 7.502 ( -4.127 2.553 2.233) 5.342 7.502 ( 4.127 2.553 2.233) 5.342 7.607 ( -0.588 1.010 1.189) 1.668 7.607 ( 0.588 1.010 1.189) 1.668 7.696 ( -4.775 -2.278 0.951) 5.376 7.696 ( 4.775 -2.278 0.951) 5.376 8.032 ( -0.791 -5.731 -11.375) 12.762 8.032 ( 0.791 -5.731 -11.375) 12.762 8.420 ( -4.029 4.278 5.603) 8.120 8.420 ( 4.029 4.278 5.603) 8.120 8.504 ( -2.336 2.033 4.707) 5.635 8.504 ( 2.336 2.033 4.707) 5.635 8.773 ( -3.237 -3.159 7.118) 8.433 8.773 ( 3.237 -3.159 7.118) 8.433 8.884 ( -5.138 7.027 3.341) 9.324 8.884 ( 5.138 7.027 3.341) 9.324 9.115 ( -5.184 5.178 -5.615) 9.231 9.115 ( 5.184 5.178 -5.615) 9.231 9.514 ( -7.070 0.240 -2.965) 7.670 9.514 ( 7.070 0.240 -2.965) 7.670 9.759 ( -4.161 -3.702 0.274) 5.576 9.759 ( 4.161 -3.702 0.274) 5.576 9.980 ( -2.055 -2.395 -0.519) 3.198 9.980 ( 2.055 -2.395 -0.519) 3.198 10.273 ( -9.969 5.175 2.098) 11.426 10.273 ( 9.969 5.175 2.098) 11.426 10.556 ( -4.240 -2.995 -1.007) 5.288 10.556 ( 4.240 -2.995 -1.007) 5.288 11.015 ( -1.647 2.647 -3.702) 4.840 11.015 ( 1.647 2.647 -3.702) 4.840 11.198 ( -4.412 -5.021 -6.232) 9.138 11.198 ( 4.412 -5.021 -6.232) 9.138 11.576 ( -5.574 4.922 12.421) 14.476 11.576 ( 5.574 4.922 12.421) 14.476 12.076 ( -6.015 -4.051 5.596) 9.160 12.076 ( 6.015 -4.051 5.596) 9.160 12.432 ( -6.738 6.100 -3.047) 9.586 12.432 ( 6.738 6.100 -3.047) 9.586 12.634 ( -2.364 5.116 1.942) 5.961 12.634 ( 2.364 5.116 1.942) 5.961 12.705 ( -4.304 -3.736 -1.310) 5.848 12.705 ( 4.304 -3.736 -1.310) 5.848 12.863 ( -6.485 5.858 1.164) 8.817 12.863 ( 6.485 5.858 1.164) 8.817 13.020 ( -5.893 -1.537 -0.828) 6.146 13.020 ( 5.893 -1.537 -0.828) 6.146 13.364 ( -10.438 -8.892 3.244) 14.091 13.364 ( 10.438 -8.892 3.244) 14.091 13.610 ( -4.633 3.021 -4.265) 6.985 13.610 ( 4.633 3.021 -4.265) 6.985 13.861 ( -3.371 -3.287 -4.211) 6.316 13.861 ( 3.371 -3.287 -4.211) 6.316 15.262 ( -1.294 2.475 4.155) 5.006 15.262 ( 1.294 2.475 4.155) 5.006 15.485 ( -3.860 1.512 1.834) 4.533 15.485 ( 3.860 1.512 1.834) 4.533 15.570 ( -4.562 1.851 0.376) 4.937 15.570 ( 4.562 1.851 0.376) 4.937 15.805 ( -4.191 -0.760 1.266) 4.444 15.805 ( 4.191 -0.760 1.266) 4.444 16.027 ( -2.510 2.069 2.532) 4.122 16.027 ( 2.510 2.069 2.532) 4.122 16.177 ( -1.269 -10.254 -0.473) 10.343 16.177 ( 1.269 -10.254 -0.473) 10.343 16.570 ( -1.544 -0.929 -14.166) 14.281 16.570 ( 1.544 -0.929 -14.166) 14.281 17.120 ( -1.980 -4.103 -11.623) 12.484 17.120 ( 1.980 -4.103 -11.623) 12.484 17.549 ( -1.665 0.286 2.883) 3.341 17.549 ( 1.665 0.286 2.883) 3.341 17.599 ( -1.670 -0.443 3.216) 3.650 17.599 ( 1.670 -0.443 3.216) 3.650 17.702 ( -0.922 -0.043 4.268) 4.367 17.702 ( 0.922 -0.043 4.268) 4.367 17.868 ( -2.372 4.639 1.901) 5.546 17.868 ( 2.372 4.639 1.901) 5.546 18.063 ( -3.169 -2.695 -5.297) 6.735 18.063 ( 3.169 -2.695 -5.297) 6.735 18.278 ( -3.678 -2.050 -0.790) 4.284 18.278 ( 3.678 -2.050 -0.790) 4.284 19.271 ( -2.115 5.231 4.002) 6.918 19.271 ( 2.115 5.231 4.002) 6.918 19.424 ( -5.046 -1.411 1.883) 5.568 19.424 ( 5.046 -1.411 1.883) 5.568 19.992 ( -1.646 2.048 1.204) 2.891 19.992 ( 1.646 2.048 1.204) 2.891 20.088 ( -5.137 0.161 0.616) 5.176 20.088 ( 5.137 0.161 0.616) 5.176 20.415 ( -2.354 -1.296 -0.001) 2.687 20.415 ( 2.354 -1.296 -0.001) 2.687 20.833 ( -0.689 -3.429 -6.138) 7.065 20.833 ( 0.689 -3.429 -6.138) 7.065 21.047 ( -0.865 1.132 1.379) 1.982 21.047 ( 0.865 1.132 1.379) 1.982 21.176 ( -1.051 -1.829 -1.888) 2.831 21.176 ( 1.051 -1.829 -1.888) 2.831 21.403 ( -2.234 0.714 4.274) 4.875 21.403 ( 2.234 0.714 4.274) 4.875 21.772 ( -2.188 2.373 -0.923) 3.357 21.772 ( 2.188 2.373 -0.923) 3.357 22.070 ( -0.383 0.446 -1.256) 1.387 22.070 ( 0.383 0.446 -1.256) 1.387 22.142 ( -1.452 -1.041 -0.446) 1.841 22.142 ( 1.452 -1.041 -0.446) 1.841 22.282 ( -2.410 2.421 3.619) 4.976 22.282 ( 2.410 2.421 3.619) 4.976 22.404 ( -2.270 0.989 1.998) 3.182 22.404 ( 2.270 0.989 1.998) 3.182 ======================= Grid point 76 (16/20) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( -0.000 -0.000 0.072) 0.072 1.977 ( 0.000 0.000 0.072) 0.072 2.066 ( 0.000 0.000 -2.629) 2.629 2.066 ( 0.000 0.000 -2.629) 2.629 2.651 ( 0.000 0.000 1.773) 1.773 2.651 ( 0.000 0.000 1.773) 1.773 3.207 ( 0.000 0.000 -17.097) 17.097 3.207 ( 0.000 0.000 -17.097) 17.097 3.544 ( 0.000 0.000 -5.247) 5.247 3.544 ( 0.000 0.000 -5.247) 5.247 3.558 ( -0.000 -0.000 -8.553) 8.553 3.558 ( 0.000 0.000 -8.553) 8.553 3.776 ( 0.000 0.000 -10.499) 10.499 3.776 ( 0.000 0.000 -10.499) 10.499 3.782 ( -0.000 -0.000 -11.116) 11.116 3.782 ( 0.000 0.000 -11.116) 11.116 4.245 ( 0.000 0.000 6.149) 6.149 4.245 ( 0.000 0.000 6.149) 6.149 4.501 ( 0.000 0.000 0.051) 0.051 4.501 ( 0.000 0.000 0.051) 0.051 4.624 ( 0.000 0.000 0.702) 0.702 4.624 ( 0.000 0.000 0.702) 0.702 4.742 ( 0.000 0.000 -0.165) 0.165 4.742 ( 0.000 0.000 -0.165) 0.165 4.875 ( 0.000 0.000 7.407) 7.407 4.875 ( 0.000 0.000 7.407) 7.407 5.008 ( 0.000 0.000 2.360) 2.360 5.008 ( 0.000 0.000 2.360) 2.360 5.250 ( -0.000 -0.000 5.681) 5.681 5.250 ( 0.000 0.000 5.681) 5.681 5.254 ( -0.000 -0.000 4.487) 4.487 5.254 ( 0.000 0.000 4.487) 4.487 5.712 ( -0.000 -0.000 2.097) 2.097 5.712 ( 0.000 0.000 2.097) 2.097 5.722 ( -0.000 -0.000 9.786) 9.786 5.722 ( 0.000 0.000 9.786) 9.786 6.358 ( 0.000 0.000 4.843) 4.843 6.358 ( 0.000 0.000 4.843) 4.843 6.525 ( 0.000 0.000 3.037) 3.037 6.525 ( 0.000 0.000 3.037) 3.037 6.628 ( 0.000 0.000 -1.848) 1.848 6.628 ( 0.000 0.000 -1.848) 1.848 6.759 ( 0.000 0.000 -3.965) 3.965 6.759 ( 0.000 0.000 -3.965) 3.965 6.855 ( 0.000 0.000 -7.922) 7.922 6.855 ( 0.000 0.000 -7.922) 7.922 7.026 ( 0.000 0.000 -2.180) 2.180 7.026 ( 0.000 0.000 -2.180) 2.180 7.566 ( 0.000 0.000 0.292) 0.292 7.566 ( 0.000 0.000 0.292) 0.292 7.575 ( -0.000 -0.000 3.665) 3.665 7.575 ( 0.000 0.000 3.665) 3.665 7.677 ( 0.000 0.000 1.587) 1.587 7.677 ( 0.000 0.000 1.587) 1.587 7.971 ( 0.000 0.000 -12.872) 12.872 7.971 ( 0.000 0.000 -12.872) 12.872 8.495 ( -0.000 -0.000 3.070) 3.070 8.495 ( 0.000 0.000 3.070) 3.070 8.505 ( 0.000 0.000 10.084) 10.084 8.505 ( 0.000 0.000 10.084) 10.084 8.735 ( 0.000 0.000 6.893) 6.893 8.735 ( 0.000 0.000 6.893) 6.893 8.973 ( 0.000 0.000 2.136) 2.136 8.973 ( 0.000 0.000 2.136) 2.136 9.152 ( 0.000 0.000 -8.196) 8.196 9.152 ( 0.000 0.000 -8.196) 8.196 9.520 ( 0.000 0.000 -12.532) 12.532 9.520 ( 0.000 0.000 -12.532) 12.532 9.712 ( 0.000 0.000 9.628) 9.628 9.712 ( 0.000 0.000 9.628) 9.628 9.959 ( 0.000 0.000 1.190) 1.190 9.959 ( 0.000 0.000 1.190) 1.190 10.362 ( 0.000 0.000 0.787) 0.787 10.362 ( 0.000 0.000 0.787) 0.787 10.489 ( 0.000 0.000 -0.707) 0.707 10.489 ( 0.000 0.000 -0.707) 0.707 11.094 ( -0.000 -0.000 -4.431) 4.431 11.094 ( 0.000 0.000 -4.431) 4.431 11.097 ( -0.000 -0.000 -8.341) 8.341 11.097 ( 0.000 0.000 -8.341) 8.341 11.635 ( 0.000 0.000 16.240) 16.240 11.635 ( 0.000 0.000 16.240) 16.240 12.023 ( 0.000 0.000 5.570) 5.570 12.023 ( 0.000 0.000 5.570) 5.570 12.535 ( 0.000 0.000 -2.848) 2.848 12.535 ( 0.000 0.000 -2.848) 2.848 12.612 ( -0.000 -0.000 -2.067) 2.067 12.612 ( 0.000 0.000 -2.067) 2.067 12.702 ( 0.000 0.000 0.992) 0.992 12.702 ( 0.000 0.000 0.992) 0.992 12.920 ( 0.000 0.000 -4.729) 4.729 12.920 ( 0.000 0.000 -4.729) 4.729 13.078 ( 0.000 0.000 4.697) 4.697 13.078 ( 0.000 0.000 4.697) 4.697 13.202 ( -0.000 -0.000 4.762) 4.762 13.202 ( 0.000 0.000 4.762) 4.762 13.654 ( 0.000 0.000 -4.324) 4.324 13.654 ( 0.000 0.000 -4.324) 4.324 13.817 ( 0.000 0.000 -5.184) 5.184 13.817 ( 0.000 0.000 -5.184) 5.184 15.295 ( 0.000 0.000 5.937) 5.937 15.295 ( 0.000 0.000 5.937) 5.937 15.516 ( 0.000 0.000 -0.339) 0.339 15.516 ( 0.000 0.000 -0.339) 0.339 15.594 ( 0.000 0.000 3.602) 3.602 15.594 ( 0.000 0.000 3.602) 3.602 15.762 ( 0.000 0.000 0.806) 0.806 15.762 ( 0.000 0.000 0.806) 0.806 16.025 ( -0.000 -0.000 -2.788) 2.788 16.025 ( 0.000 0.000 -2.788) 2.788 16.098 ( 0.000 0.000 4.675) 4.675 16.098 ( 0.000 0.000 4.675) 4.675 16.563 ( 0.000 0.000 -15.240) 15.240 16.563 ( 0.000 0.000 -15.240) 15.240 17.073 ( 0.000 0.000 -15.094) 15.094 17.073 ( 0.000 0.000 -15.094) 15.094 17.569 ( -0.000 -0.000 0.693) 0.693 17.569 ( 0.000 0.000 0.693) 0.693 17.572 ( 0.000 0.000 6.789) 6.789 17.572 ( 0.000 0.000 6.789) 6.789 17.705 ( 0.000 0.000 5.943) 5.943 17.705 ( 0.000 0.000 5.943) 5.943 17.935 ( 0.000 0.000 2.608) 2.608 17.935 ( 0.000 0.000 2.608) 2.608 18.020 ( 0.000 0.000 -7.160) 7.160 18.020 ( 0.000 0.000 -7.160) 7.160 18.254 ( 0.000 0.000 -0.689) 0.689 18.254 ( 0.000 0.000 -0.689) 0.689 19.342 ( 0.000 0.000 3.091) 3.091 19.342 ( 0.000 0.000 3.091) 3.091 19.396 ( -0.000 -0.000 3.443) 3.443 19.396 ( 0.000 0.000 3.443) 3.443 20.020 ( -0.000 -0.000 1.034) 1.034 20.020 ( 0.000 0.000 1.034) 1.034 20.083 ( 0.000 0.000 0.584) 0.584 20.083 ( 0.000 0.000 0.584) 0.584 20.403 ( 0.000 0.000 0.727) 0.727 20.403 ( 0.000 0.000 0.727) 0.727 20.793 ( 0.000 0.000 -7.520) 7.520 20.793 ( 0.000 0.000 -7.520) 7.520 21.065 ( 0.000 0.000 3.105) 3.105 21.065 ( 0.000 0.000 3.105) 3.105 21.153 ( 0.000 0.000 -2.654) 2.654 21.153 ( 0.000 0.000 -2.654) 2.654 21.411 ( 0.000 0.000 4.868) 4.868 21.411 ( 0.000 0.000 4.868) 4.868 21.794 ( 0.000 0.000 -2.659) 2.659 21.794 ( 0.000 0.000 -2.659) 2.659 22.080 ( 0.000 0.000 -1.458) 1.458 22.080 ( 0.000 0.000 -1.458) 1.458 22.128 ( -0.000 -0.000 -0.236) 0.236 22.128 ( 0.000 0.000 -0.236) 0.236 22.310 ( 0.000 0.000 4.671) 4.671 22.310 ( 0.000 0.000 4.671) 4.671 22.412 ( 0.000 0.000 1.717) 1.717 22.412 ( 0.000 0.000 1.717) 1.717 ======================= Grid point 114 (17/20) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 6.375 6.375 6.375) 11.042 1.772 ( 7.454 7.454 7.454) 12.911 2.257 ( -8.955 -8.955 -8.955) 15.511 2.322 ( -10.892 -10.892 -10.892) 18.866 2.708 ( -4.415 -4.415 -4.415) 7.647 2.791 ( -0.933 -0.933 -0.933) 1.615 3.041 ( -9.015 -9.015 -9.015) 15.615 3.081 ( -4.027 -4.027 -4.027) 6.975 3.466 ( -4.957 -4.957 -4.957) 8.586 3.471 ( -3.890 -3.890 -3.890) 6.737 3.546 ( -6.274 -6.274 -6.274) 10.866 3.578 ( -6.520 -6.520 -6.520) 11.292 3.584 ( -5.106 -5.106 -5.106) 8.844 3.696 ( -7.703 -7.703 -7.703) 13.342 3.801 ( -6.521 -6.521 -6.521) 11.296 3.831 ( -9.117 -9.117 -9.117) 15.792 4.197 ( 6.444 6.444 6.444) 11.161 4.419 ( -2.412 -2.412 -2.412) 4.178 4.445 ( 1.824 1.824 1.824) 3.159 4.550 ( -1.768 -1.768 -1.768) 3.063 4.558 ( 5.103 5.103 5.103) 8.838 4.605 ( 1.072 1.072 1.072) 1.857 4.731 ( 0.581 0.581 0.581) 1.007 4.749 ( -0.666 -0.666 -0.666) 1.154 4.875 ( 2.461 2.461 2.461) 4.263 4.967 ( 0.261 0.261 0.261) 0.452 5.005 ( 1.362 1.362 1.362) 2.359 5.063 ( 0.344 0.344 0.344) 0.596 5.145 ( 7.119 7.119 7.119) 12.331 5.288 ( 5.395 5.395 5.395) 9.345 5.296 ( 3.003 3.003 3.003) 5.202 5.367 ( 1.538 1.538 1.538) 2.664 5.397 ( 1.527 1.527 1.527) 2.645 5.818 ( 2.721 2.721 2.721) 4.712 5.996 ( -0.062 -0.062 -0.062) 0.107 6.014 ( 6.268 6.268 6.268) 10.857 6.348 ( 6.965 6.965 6.965) 12.064 6.449 ( 2.104 2.104 2.104) 3.644 6.458 ( -4.570 -4.570 -4.570) 7.915 6.476 ( 2.844 2.844 2.844) 4.925 6.532 ( 1.962 1.962 1.962) 3.399 6.610 ( 2.424 2.424 2.424) 4.199 6.703 ( -1.937 -1.937 -1.937) 3.355 6.751 ( -3.411 -3.411 -3.411) 5.909 6.774 ( -3.705 -3.705 -3.705) 6.416 6.905 ( -4.231 -4.231 -4.231) 7.329 6.977 ( -0.979 -0.979 -0.979) 1.696 7.078 ( -4.923 -4.923 -4.923) 8.527 7.504 ( 1.185 1.185 1.185) 2.053 7.512 ( 5.199 5.199 5.199) 9.005 7.582 ( -0.104 -0.104 -0.104) 0.180 7.647 ( 0.895 0.895 0.895) 1.550 7.714 ( 0.106 0.106 0.106) 0.183 7.799 ( -4.374 -4.374 -4.374) 7.576 7.853 ( -5.676 -5.676 -5.676) 9.831 7.917 ( -6.226 -6.226 -6.226) 10.783 8.435 ( 5.999 5.999 5.999) 10.390 8.472 ( 3.060 3.060 3.060) 5.300 8.570 ( 0.240 0.240 0.240) 0.415 8.635 ( 0.960 0.960 0.960) 1.663 8.828 ( 4.250 4.250 4.250) 7.361 8.854 ( 4.391 4.391 4.391) 7.605 8.897 ( 4.525 4.525 4.525) 7.838 8.933 ( 2.518 2.518 2.518) 4.361 9.082 ( -0.974 -0.974 -0.974) 1.688 9.142 ( -4.230 -4.230 -4.230) 7.327 9.197 ( 0.368 0.368 0.368) 0.638 9.584 ( -12.515 -12.515 -12.515) 21.676 9.737 ( 5.782 5.782 5.782) 10.015 9.833 ( 4.751 4.751 4.751) 8.229 9.943 ( -1.513 -1.513 -1.513) 2.620 9.998 ( 0.075 0.075 0.075) 0.130 10.173 ( 6.772 6.772 6.772) 11.729 10.428 ( 0.323 0.323 0.323) 0.559 10.480 ( -2.239 -2.239 -2.239) 3.879 10.590 ( -2.632 -2.632 -2.632) 4.559 10.955 ( -0.670 -0.670 -0.670) 1.160 10.987 ( -1.155 -1.155 -1.155) 2.000 11.067 ( -2.607 -2.607 -2.607) 4.515 11.176 ( -5.666 -5.666 -5.666) 9.813 11.649 ( 8.932 8.932 8.932) 15.471 11.856 ( 5.137 5.137 5.137) 8.898 12.068 ( 3.147 3.147 3.147) 5.451 12.271 ( -1.571 -1.571 -1.571) 2.720 12.279 ( 3.453 3.453 3.453) 5.980 12.469 ( -0.262 -0.262 -0.262) 0.454 12.546 ( -0.828 -0.828 -0.828) 1.434 12.619 ( 4.274 4.274 4.274) 7.404 12.743 ( -3.840 -3.840 -3.840) 6.651 12.744 ( -0.017 -0.017 -0.017) 0.029 12.772 ( 5.284 5.284 5.284) 9.151 12.898 ( -2.825 -2.825 -2.825) 4.892 12.964 ( 2.053 2.053 2.053) 3.555 13.155 ( 4.267 4.267 4.267) 7.391 13.307 ( -0.000 -0.000 -0.000) 0.001 13.396 ( -0.232 -0.232 -0.232) 0.402 13.601 ( -4.993 -4.993 -4.993) 8.648 13.679 ( -3.489 -3.489 -3.489) 6.042 13.684 ( -2.164 -2.164 -2.164) 3.749 13.825 ( -4.542 -4.542 -4.542) 7.867 15.311 ( 3.717 3.717 3.717) 6.438 15.338 ( 3.726 3.726 3.726) 6.453 15.448 ( 3.045 3.045 3.045) 5.275 15.458 ( 3.781 3.781 3.781) 6.548 15.561 ( 1.907 1.907 1.907) 3.303 15.687 ( 0.295 0.295 0.295) 0.510 15.796 ( -1.561 -1.561 -1.561) 2.703 15.934 ( -2.702 -2.702 -2.702) 4.680 16.037 ( 0.276 0.276 0.276) 0.477 16.097 ( -4.911 -4.911 -4.911) 8.506 16.148 ( 2.918 2.918 2.918) 5.054 16.215 ( -4.922 -4.922 -4.922) 8.526 16.314 ( -3.934 -3.934 -3.934) 6.813 16.386 ( -7.544 -7.544 -7.544) 13.067 16.961 ( -6.859 -6.859 -6.859) 11.880 16.970 ( -8.468 -8.468 -8.468) 14.667 17.539 ( 2.762 2.762 2.762) 4.785 17.591 ( 2.469 2.469 2.469) 4.276 17.615 ( -1.267 -1.267 -1.267) 2.195 17.714 ( 1.750 1.750 1.750) 3.030 17.746 ( 0.152 0.152 0.152) 0.262 17.807 ( -0.142 -0.142 -0.142) 0.246 17.828 ( 2.259 2.259 2.259) 3.914 17.877 ( 0.826 0.826 0.826) 1.430 17.995 ( 1.548 1.548 1.548) 2.681 18.046 ( -5.087 -5.087 -5.087) 8.811 18.201 ( 0.329 0.329 0.329) 0.570 18.308 ( -2.441 -2.441 -2.441) 4.228 19.296 ( 4.351 4.351 4.351) 7.536 19.367 ( 3.438 3.438 3.438) 5.955 19.368 ( 2.636 2.636 2.636) 4.566 19.501 ( -1.236 -1.236 -1.236) 2.142 19.996 ( 1.982 1.982 1.982) 3.432 20.014 ( 3.015 3.015 3.015) 5.223 20.040 ( 0.080 0.080 0.080) 0.138 20.157 ( -1.986 -1.986 -1.986) 3.440 20.390 ( 1.347 1.347 1.347) 2.333 20.442 ( -1.123 -1.123 -1.123) 1.946 20.745 ( -4.503 -4.503 -4.503) 7.800 20.776 ( -5.368 -5.368 -5.368) 9.298 21.040 ( 1.918 1.918 1.918) 3.322 21.073 ( 0.940 0.940 0.940) 1.628 21.156 ( -0.944 -0.944 -0.944) 1.635 21.166 ( -1.455 -1.455 -1.455) 2.520 21.422 ( 3.091 3.091 3.091) 5.354 21.495 ( 0.879 0.879 0.879) 1.522 21.735 ( 0.446 0.446 0.446) 0.772 21.765 ( -1.739 -1.739 -1.739) 3.012 22.055 ( 0.147 0.147 0.147) 0.255 22.060 ( 0.895 0.895 0.895) 1.551 22.118 ( 0.061 0.061 0.061) 0.106 22.154 ( -1.245 -1.245 -1.245) 2.156 22.298 ( 3.798 3.798 3.798) 6.578 22.373 ( 2.803 2.803 2.803) 4.856 22.375 ( 1.368 1.368 1.368) 2.370 22.455 ( 0.275 0.275 0.275) 0.476 ======================= Grid point 115 (18/20) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( -3.187 0.733 0.733) 3.351 1.884 ( 3.187 0.733 0.733) 3.351 2.113 ( -3.220 -6.525 -6.525) 9.774 2.113 ( 3.220 -6.525 -6.525) 9.774 2.720 ( -3.959 -0.792 -0.792) 4.115 2.720 ( 3.959 -0.792 -0.792) 4.115 3.013 ( -3.177 -7.604 -7.604) 11.213 3.013 ( 3.177 -7.604 -7.604) 11.213 3.394 ( -0.729 -4.274 -4.274) 6.088 3.394 ( 0.729 -4.274 -4.274) 6.088 3.499 ( -2.758 -7.050 -7.050) 10.345 3.499 ( 2.758 -7.050 -7.050) 10.345 3.602 ( -3.505 -7.727 -7.727) 11.476 3.602 ( 3.505 -7.727 -7.727) 11.476 3.712 ( -1.231 -9.084 -9.084) 12.906 3.712 ( 1.231 -9.084 -9.084) 12.906 4.318 ( -5.838 2.392 2.392) 6.747 4.318 ( 5.838 2.392 2.392) 6.747 4.498 ( -2.862 -1.338 -1.338) 3.430 4.498 ( 2.862 -1.338 -1.338) 3.430 4.620 ( -0.551 2.473 2.473) 3.540 4.620 ( 0.551 2.473 2.473) 3.540 4.741 ( -0.478 -0.755 -0.755) 1.169 4.741 ( 0.478 -0.755 -0.755) 1.169 4.934 ( -2.887 2.563 2.563) 4.634 4.934 ( 2.887 2.563 2.563) 4.634 5.047 ( -1.887 0.380 0.380) 1.962 5.047 ( 1.887 0.380 0.380) 1.962 5.287 ( -4.282 6.048 6.048) 9.565 5.287 ( 4.282 6.048 6.048) 9.565 5.369 ( -1.367 2.553 2.553) 3.860 5.369 ( 1.367 2.553 2.553) 3.860 5.560 ( -16.453 12.590 12.590) 24.242 5.560 ( 16.453 12.590 12.590) 24.242 6.107 ( -5.101 -1.245 -1.245) 5.396 6.107 ( 5.101 -1.245 -1.245) 5.396 6.396 ( -2.222 1.369 1.369) 2.946 6.396 ( 2.222 1.369 1.369) 2.946 6.498 ( -4.439 3.810 3.810) 6.981 6.498 ( 4.439 3.810 3.810) 6.981 6.611 ( -4.850 -0.434 -0.434) 4.888 6.611 ( 4.850 -0.434 -0.434) 4.888 6.690 ( -1.763 -3.320 -3.320) 5.015 6.690 ( 1.763 -3.320 -3.320) 5.015 6.792 ( -5.970 -2.879 -2.879) 7.226 6.792 ( 5.970 -2.879 -2.879) 7.226 6.995 ( -2.489 -3.467 -3.467) 5.498 6.995 ( 2.489 -3.467 -3.467) 5.498 7.539 ( -1.705 1.354 1.354) 2.565 7.539 ( 1.705 1.354 1.354) 2.565 7.639 ( -4.238 1.609 1.609) 4.810 7.639 ( 4.238 1.609 1.609) 4.810 7.701 ( -1.469 -0.430 -0.430) 1.590 7.701 ( 1.469 -0.430 -0.430) 1.590 7.835 ( -1.792 -7.408 -7.408) 10.629 7.835 ( 1.792 -7.408 -7.408) 10.629 8.516 ( -1.584 3.899 3.899) 5.738 8.516 ( 1.584 3.899 3.899) 5.738 8.588 ( -4.192 3.408 3.408) 6.388 8.588 ( 4.192 3.408 3.408) 6.388 8.900 ( -2.110 3.447 3.447) 5.312 8.900 ( 2.110 3.447 3.447) 5.312 8.963 ( -5.236 3.416 3.416) 7.124 8.963 ( 5.236 3.416 3.416) 7.124 9.042 ( -4.252 -0.498 -0.498) 4.310 9.042 ( 4.252 -0.498 -0.498) 4.310 9.350 ( -9.832 -9.120 -9.120) 16.218 9.350 ( 9.832 -9.120 -9.120) 16.218 9.835 ( -3.588 4.365 4.365) 7.140 9.835 ( 3.588 4.365 4.365) 7.140 9.972 ( -2.795 -0.354 -0.354) 2.840 9.972 ( 2.795 -0.354 -0.354) 2.840 10.327 ( -7.746 3.328 3.328) 9.064 10.327 ( 7.746 3.328 3.328) 9.064 10.517 ( -3.922 -2.905 -2.905) 5.680 10.517 ( 3.922 -2.905 -2.905) 5.680 10.965 ( -1.072 -0.837 -0.837) 1.596 10.965 ( 1.072 -0.837 -0.837) 1.596 11.077 ( -3.491 -5.480 -5.480) 8.500 11.077 ( 3.491 -5.480 -5.480) 8.500 11.815 ( -6.798 10.378 10.378) 16.174 11.815 ( 6.798 10.378 10.378) 16.174 12.175 ( -6.327 1.622 1.622) 6.730 12.175 ( 6.327 1.622 1.622) 6.730 12.394 ( -6.140 1.317 1.317) 6.416 12.394 ( 6.140 1.317 1.317) 6.416 12.624 ( -5.788 -3.572 -3.572) 7.683 12.624 ( 5.788 -3.572 -3.572) 7.683 12.706 ( -2.781 1.685 1.685) 3.662 12.706 ( 2.781 1.685 1.685) 3.662 12.852 ( -2.289 -1.889 -1.889) 3.517 12.852 ( 2.289 -1.889 -1.889) 3.517 13.078 ( -8.376 6.648 6.648) 12.592 13.078 ( 8.376 6.648 6.648) 12.592 13.419 ( -8.668 -1.006 -1.006) 8.784 13.419 ( 8.668 -1.006 -1.006) 8.784 13.511 ( -6.323 -2.335 -2.335) 7.134 13.511 ( 6.323 -2.335 -2.335) 7.134 13.750 ( -3.394 -6.143 -6.143) 9.327 13.750 ( 3.394 -6.143 -6.143) 9.327 15.364 ( -1.019 5.546 5.546) 7.909 15.364 ( 1.019 5.546 5.546) 7.909 15.534 ( -3.167 2.603 2.603) 4.856 15.534 ( 3.167 2.603 2.603) 4.856 15.606 ( -7.017 3.001 3.001) 8.200 15.606 ( 7.017 3.001 3.001) 8.200 15.809 ( -4.750 -1.175 -1.175) 5.032 15.809 ( 4.750 -1.175 -1.175) 5.032 16.034 ( -2.004 -3.646 -3.646) 5.532 16.034 ( 2.004 -3.646 -3.646) 5.532 16.189 ( -1.705 0.514 0.514) 1.853 16.189 ( 1.705 0.514 0.514) 1.853 16.301 ( -1.578 -7.655 -7.655) 10.940 16.301 ( 1.578 -7.655 -7.655) 10.940 16.880 ( -0.282 -10.637 -10.637) 15.046 16.880 ( 0.282 -10.637 -10.637) 15.046 17.584 ( -1.568 1.488 1.488) 2.625 17.584 ( 1.568 1.488 1.488) 2.625 17.672 ( -5.254 2.449 2.449) 6.293 17.672 ( 5.254 2.449 2.449) 6.293 17.750 ( -0.685 1.194 1.194) 1.822 17.750 ( 0.685 1.194 1.194) 1.822 17.917 ( -4.390 -1.395 -1.395) 4.813 17.917 ( 4.390 -1.395 -1.395) 4.813 17.979 ( -3.067 0.925 0.925) 3.334 17.979 ( 3.067 0.925 0.925) 3.334 18.245 ( -3.378 -2.183 -2.183) 4.576 18.245 ( 3.378 -2.183 -2.183) 4.576 19.361 ( -1.853 4.261 4.261) 6.305 19.361 ( 1.853 4.261 4.261) 6.305 19.455 ( -3.390 0.772 0.772) 3.561 19.455 ( 3.390 0.772 0.772) 3.561 20.024 ( -0.955 1.692 1.692) 2.576 20.024 ( 0.955 1.692 1.692) 2.576 20.096 ( -3.794 -0.022 -0.022) 3.794 20.096 ( 3.794 -0.022 -0.022) 3.794 20.420 ( -1.309 0.655 0.655) 1.604 20.420 ( 1.309 0.655 0.655) 1.604 20.704 ( -0.977 -5.734 -5.734) 8.168 20.704 ( 0.977 -5.734 -5.734) 8.168 21.076 ( -1.062 1.609 1.609) 2.511 21.076 ( 1.062 1.609 1.609) 2.511 21.145 ( -0.277 -1.393 -1.393) 1.989 21.145 ( 0.277 -1.393 -1.393) 1.989 21.479 ( -2.190 2.955 2.955) 4.719 21.479 ( 2.190 2.955 2.955) 4.719 21.741 ( -0.550 -1.943 -1.943) 2.802 21.741 ( 0.550 -1.943 -1.943) 2.802 22.066 ( -0.479 0.695 0.695) 1.094 22.066 ( 0.479 0.695 0.695) 1.094 22.130 ( -1.050 -0.598 -0.598) 1.348 22.130 ( 1.050 -0.598 -0.598) 1.348 22.358 ( -1.955 3.303 3.303) 5.064 22.358 ( 1.955 3.303 3.303) 5.064 22.437 ( -2.087 0.984 0.984) 2.508 22.437 ( 2.087 0.984 0.984) 2.508 ======================= Grid point 125 (19/20) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( -0.000 -0.000 -4.024) 4.024 1.936 ( 0.000 0.000 -4.024) 4.024 1.973 ( 0.000 0.000 -6.006) 6.006 1.973 ( 0.000 0.000 -6.006) 6.006 2.724 ( 0.000 0.000 5.242) 5.242 2.724 ( 0.000 0.000 5.242) 5.242 2.940 ( 0.000 0.000 -7.949) 7.949 2.940 ( 0.000 0.000 -7.949) 7.949 3.362 ( 0.000 0.000 -8.004) 8.004 3.362 ( 0.000 0.000 -8.004) 8.004 3.404 ( 0.000 0.000 -6.996) 6.996 3.404 ( 0.000 0.000 -6.996) 6.996 3.554 ( 0.000 0.000 -9.667) 9.667 3.554 ( 0.000 0.000 -9.667) 9.667 3.578 ( -0.000 -0.000 -8.516) 8.516 3.578 ( 0.000 0.000 -8.516) 8.516 4.345 ( 0.000 0.000 3.410) 3.410 4.345 ( 0.000 0.000 3.410) 3.410 4.473 ( 0.000 0.000 -2.771) 2.771 4.473 ( 0.000 0.000 -2.771) 2.771 4.652 ( 0.000 0.000 2.006) 2.006 4.652 ( 0.000 0.000 2.006) 2.006 4.729 ( 0.000 0.000 -1.164) 1.164 4.729 ( 0.000 0.000 -1.164) 1.164 4.970 ( 0.000 0.000 3.595) 3.595 4.970 ( 0.000 0.000 3.595) 3.595 5.044 ( 0.000 0.000 0.783) 0.783 5.044 ( 0.000 0.000 0.783) 0.783 5.357 ( 0.000 0.000 4.046) 4.046 5.357 ( 0.000 0.000 4.046) 4.046 5.376 ( 0.000 0.000 4.380) 4.380 5.376 ( 0.000 0.000 4.380) 4.380 5.820 ( 0.000 0.000 8.609) 8.609 5.820 ( 0.000 0.000 8.609) 8.609 5.957 ( 0.000 0.000 11.096) 11.096 5.957 ( 0.000 0.000 11.096) 11.096 6.434 ( 0.000 0.000 0.334) 0.334 6.434 ( 0.000 0.000 0.334) 0.334 6.573 ( -0.000 -0.000 0.393) 0.393 6.573 ( 0.000 0.000 0.393) 0.393 6.578 ( -0.000 -0.000 0.032) 0.032 6.578 ( 0.000 0.000 0.032) 0.032 6.692 ( -0.000 -0.000 -7.041) 7.041 6.692 ( 0.000 0.000 -7.041) 7.041 6.731 ( 0.000 0.000 1.747) 1.747 6.731 ( 0.000 0.000 1.747) 1.747 6.955 ( 0.000 0.000 -5.125) 5.125 6.955 ( 0.000 0.000 -5.125) 5.125 7.558 ( 0.000 0.000 -0.022) 0.022 7.558 ( 0.000 0.000 -0.022) 0.022 7.643 ( 0.000 0.000 1.989) 1.989 7.643 ( 0.000 0.000 1.989) 1.989 7.709 ( 0.000 0.000 0.875) 0.875 7.709 ( 0.000 0.000 0.875) 0.875 7.751 ( 0.000 0.000 -8.009) 8.009 7.751 ( 0.000 0.000 -8.009) 8.009 8.559 ( 0.000 0.000 3.216) 3.216 8.559 ( 0.000 0.000 3.216) 3.216 8.632 ( 0.000 0.000 2.296) 2.296 8.632 ( 0.000 0.000 2.296) 2.296 8.904 ( 0.000 0.000 8.475) 8.475 8.904 ( 0.000 0.000 8.475) 8.475 9.030 ( -0.000 -0.000 2.660) 2.660 9.030 ( 0.000 0.000 2.660) 2.660 9.034 ( -0.000 -0.000 -2.672) 2.672 9.034 ( 0.000 0.000 -2.672) 2.672 9.250 ( 0.000 0.000 -12.592) 12.592 9.250 ( 0.000 0.000 -12.592) 12.592 9.882 ( 0.000 0.000 6.298) 6.298 9.882 ( 0.000 0.000 6.298) 6.298 9.969 ( 0.000 0.000 0.004) 0.004 9.969 ( 0.000 0.000 0.004) 0.004 10.386 ( 0.000 0.000 1.530) 1.530 10.386 ( 0.000 0.000 1.530) 1.530 10.462 ( -0.000 -0.000 -1.821) 1.821 10.462 ( 0.000 0.000 -1.821) 1.821 10.979 ( -0.000 -0.000 -3.625) 3.625 10.979 ( 0.000 0.000 -3.625) 3.625 10.997 ( -0.000 -0.000 -4.302) 4.302 10.997 ( 0.000 0.000 -4.302) 4.302 11.945 ( 0.000 0.000 13.710) 13.710 11.945 ( 0.000 0.000 13.710) 13.710 12.152 ( 0.000 0.000 5.707) 5.707 12.152 ( 0.000 0.000 5.707) 5.707 12.462 ( 0.000 0.000 -3.635) 3.635 12.462 ( 0.000 0.000 -3.635) 3.635 12.549 ( -0.000 -0.000 -4.172) 4.172 12.549 ( 0.000 0.000 -4.172) 4.172 12.727 ( 0.000 0.000 1.454) 1.454 12.727 ( 0.000 0.000 1.454) 1.454 12.827 ( 0.000 0.000 -4.038) 4.038 12.827 ( 0.000 0.000 -4.038) 4.038 13.220 ( 0.000 0.000 9.144) 9.144 13.220 ( 0.000 0.000 9.144) 9.144 13.305 ( -0.000 -0.000 5.312) 5.312 13.305 ( 0.000 0.000 5.312) 5.312 13.545 ( 0.000 0.000 -6.063) 6.063 13.545 ( 0.000 0.000 -6.063) 6.063 13.661 ( 0.000 0.000 -9.914) 9.914 13.661 ( 0.000 0.000 -9.914) 9.914 15.443 ( 0.000 0.000 7.994) 7.994 15.443 ( 0.000 0.000 7.994) 7.994 15.552 ( -0.000 -0.000 3.983) 3.983 15.552 ( 0.000 0.000 3.983) 3.983 15.686 ( 0.000 0.000 4.932) 4.932 15.686 ( 0.000 0.000 4.932) 4.932 15.753 ( -0.000 -0.000 -1.784) 1.784 15.753 ( 0.000 0.000 -1.784) 1.784 15.957 ( 0.000 0.000 -3.543) 3.543 15.957 ( 0.000 0.000 -3.543) 3.543 16.161 ( 0.000 0.000 -9.146) 9.146 16.161 ( 0.000 0.000 -9.146) 9.146 16.290 ( 0.000 0.000 0.675) 0.675 16.290 ( 0.000 0.000 0.675) 0.675 16.756 ( 0.000 0.000 -15.383) 15.383 16.756 ( 0.000 0.000 -15.383) 15.383 17.606 ( 0.000 0.000 3.039) 3.039 17.606 ( 0.000 0.000 3.039) 3.039 17.683 ( 0.000 0.000 3.982) 3.982 17.683 ( 0.000 0.000 3.982) 3.982 17.780 ( 0.000 0.000 1.325) 1.325 17.780 ( 0.000 0.000 1.325) 1.325 17.864 ( 0.000 0.000 -7.484) 7.484 17.864 ( 0.000 0.000 -7.484) 7.484 18.023 ( 0.000 0.000 5.564) 5.564 18.023 ( 0.000 0.000 5.564) 5.564 18.214 ( 0.000 0.000 -3.140) 3.140 18.214 ( 0.000 0.000 -3.140) 3.140 19.414 ( 0.000 0.000 3.540) 3.540 19.414 ( 0.000 0.000 3.540) 3.540 19.456 ( 0.000 0.000 1.954) 1.954 19.456 ( 0.000 0.000 1.954) 1.954 20.047 ( -0.000 -0.000 1.506) 1.506 20.047 ( 0.000 0.000 1.506) 1.506 20.091 ( 0.000 0.000 -0.047) 0.047 20.091 ( 0.000 0.000 -0.047) 0.047 20.432 ( 0.000 0.000 2.423) 2.423 20.432 ( 0.000 0.000 2.423) 2.423 20.637 ( 0.000 0.000 -7.386) 7.386 20.637 ( 0.000 0.000 -7.386) 7.386 21.107 ( -0.000 -0.000 1.029) 1.029 21.107 ( 0.000 0.000 1.029) 1.029 21.118 ( 0.000 0.000 -0.737) 0.737 21.118 ( 0.000 0.000 -0.737) 0.737 21.512 ( 0.000 0.000 5.019) 5.019 21.512 ( 0.000 0.000 5.019) 5.019 21.716 ( 0.000 0.000 -4.767) 4.767 21.716 ( 0.000 0.000 -4.767) 4.767 22.079 ( 0.000 0.000 1.022) 1.022 22.079 ( 0.000 0.000 1.022) 1.022 22.122 ( -0.000 -0.000 -0.501) 0.501 22.122 ( 0.000 0.000 -0.501) 0.501 22.396 ( 0.000 0.000 3.466) 3.466 22.396 ( 0.000 0.000 3.466) 3.466 22.444 ( 0.000 0.000 1.009) 1.009 22.444 ( 0.000 0.000 1.009) 1.009 ======================= Grid point 201 (20/20) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( -0.506 -0.506 -0.506) 0.877 1.885 ( -0.506 -0.506 -0.506) 0.877 1.885 ( 0.506 0.506 0.506) 0.877 1.885 ( 0.506 0.506 0.506) 0.877 2.833 ( -2.553 -2.553 -2.553) 4.423 2.833 ( -2.553 -2.553 -2.553) 4.423 2.833 ( 2.553 2.553 2.553) 4.423 2.833 ( 2.553 2.553 2.553) 4.423 3.302 ( -1.108 -1.108 -1.108) 1.919 3.302 ( -1.108 -1.108 -1.108) 1.919 3.302 ( 1.108 1.108 1.108) 1.919 3.302 ( 1.108 1.108 1.108) 1.919 3.462 ( -0.811 -0.811 -0.811) 1.404 3.462 ( -0.811 -0.811 -0.811) 1.404 3.462 ( 0.811 0.811 0.811) 1.404 3.462 ( 0.811 0.811 0.811) 1.404 4.406 ( -1.734 -1.734 -1.734) 3.004 4.406 ( -1.734 -1.734 -1.734) 3.004 4.406 ( 1.734 1.734 1.734) 3.004 4.406 ( 1.734 1.734 1.734) 3.004 4.697 ( -1.083 -1.083 -1.083) 1.876 4.697 ( -1.083 -1.083 -1.083) 1.876 4.697 ( 1.083 1.083 1.083) 1.876 4.697 ( 1.083 1.083 1.083) 1.876 5.031 ( -1.091 -1.091 -1.091) 1.890 5.031 ( -1.091 -1.091 -1.091) 1.890 5.031 ( 1.091 1.091 1.091) 1.890 5.031 ( 1.091 1.091 1.091) 1.890 5.406 ( -0.429 -0.429 -0.429) 0.743 5.406 ( -0.429 -0.429 -0.429) 0.743 5.406 ( 0.429 0.429 0.429) 0.743 5.406 ( 0.429 0.429 0.429) 0.743 6.006 ( -3.698 -3.698 -3.698) 6.406 6.006 ( -3.698 -3.698 -3.698) 6.406 6.006 ( 3.698 3.698 3.698) 6.406 6.006 ( 3.698 3.698 3.698) 6.406 6.485 ( -3.599 -3.599 -3.599) 6.234 6.485 ( -3.599 -3.599 -3.599) 6.234 6.485 ( 3.599 3.599 3.599) 6.234 6.485 ( 3.599 3.599 3.599) 6.234 6.618 ( -1.035 -1.035 -1.035) 1.793 6.618 ( -1.035 -1.035 -1.035) 1.793 6.618 ( 1.035 1.035 1.035) 1.793 6.618 ( 1.035 1.035 1.035) 1.793 6.824 ( -3.632 -3.632 -3.632) 6.290 6.824 ( -3.632 -3.632 -3.632) 6.290 6.824 ( 3.632 3.632 3.632) 6.290 6.824 ( 3.632 3.632 3.632) 6.290 7.594 ( -2.019 -2.019 -2.019) 3.496 7.594 ( -2.019 -2.019 -2.019) 3.496 7.594 ( 2.019 2.019 2.019) 3.496 7.594 ( 2.019 2.019 2.019) 3.496 7.708 ( -0.402 -0.402 -0.402) 0.696 7.708 ( -0.402 -0.402 -0.402) 0.696 7.708 ( 0.402 0.402 0.402) 0.696 7.708 ( 0.402 0.402 0.402) 0.696 8.621 ( -1.335 -1.335 -1.335) 2.312 8.621 ( -1.335 -1.335 -1.335) 2.312 8.621 ( 1.335 1.335 1.335) 2.312 8.621 ( 1.335 1.335 1.335) 2.312 9.040 ( -0.974 -0.974 -0.974) 1.687 9.040 ( -0.974 -0.974 -0.974) 1.687 9.040 ( 0.974 0.974 0.974) 1.687 9.040 ( 0.974 0.974 0.974) 1.687 9.051 ( -3.723 -3.723 -3.723) 6.448 9.051 ( -3.723 -3.723 -3.723) 6.448 9.051 ( 3.723 3.723 3.723) 6.448 9.051 ( 3.723 3.723 3.723) 6.448 9.958 ( -0.841 -0.841 -0.841) 1.456 9.958 ( -0.841 -0.841 -0.841) 1.456 9.958 ( 0.841 0.841 0.841) 1.456 9.958 ( 0.841 0.841 0.841) 1.456 10.422 ( -1.073 -1.073 -1.073) 1.858 10.422 ( -1.073 -1.073 -1.073) 1.858 10.422 ( 1.073 1.073 1.073) 1.858 10.422 ( 1.073 1.073 1.073) 1.858 10.946 ( -0.241 -0.241 -0.241) 0.418 10.946 ( -0.241 -0.241 -0.241) 0.418 10.946 ( 0.241 0.241 0.241) 0.418 10.946 ( 0.241 0.241 0.241) 0.418 12.159 ( -3.374 -3.374 -3.374) 5.844 12.159 ( -3.374 -3.374 -3.374) 5.844 12.159 ( 3.374 3.374 3.374) 5.844 12.159 ( 3.374 3.374 3.374) 5.844 12.457 ( -2.037 -2.037 -2.037) 3.528 12.457 ( -2.037 -2.037 -2.037) 3.528 12.457 ( 2.037 2.037 2.037) 3.528 12.457 ( 2.037 2.037 2.037) 3.528 12.764 ( -1.229 -1.229 -1.229) 2.128 12.764 ( -1.229 -1.229 -1.229) 2.128 12.764 ( 1.229 1.229 1.229) 2.128 12.764 ( 1.229 1.229 1.229) 2.128 13.410 ( -0.555 -0.555 -0.555) 0.962 13.410 ( -0.555 -0.555 -0.555) 0.962 13.410 ( 0.555 0.555 0.555) 0.962 13.410 ( 0.555 0.555 0.555) 0.962 13.446 ( -3.529 -3.529 -3.529) 6.113 13.446 ( -3.529 -3.529 -3.529) 6.113 13.446 ( 3.529 3.529 3.529) 6.113 13.446 ( 3.529 3.529 3.529) 6.113 15.582 ( -2.243 -2.243 -2.243) 3.884 15.582 ( -2.243 -2.243 -2.243) 3.884 15.582 ( 2.243 2.243 2.243) 3.884 15.582 ( 2.243 2.243 2.243) 3.884 15.746 ( -0.429 -0.429 -0.429) 0.742 15.746 ( -0.429 -0.429 -0.429) 0.742 15.746 ( 0.429 0.429 0.429) 0.742 15.746 ( 0.429 0.429 0.429) 0.742 15.932 ( -2.548 -2.548 -2.548) 4.414 15.932 ( -2.548 -2.548 -2.548) 4.414 15.932 ( 2.548 2.548 2.548) 4.414 15.932 ( 2.548 2.548 2.548) 4.414 16.474 ( -6.528 -6.528 -6.528) 11.307 16.474 ( -6.528 -6.528 -6.528) 11.307 16.474 ( 6.528 6.528 6.528) 11.307 16.474 ( 6.528 6.528 6.528) 11.307 17.688 ( -2.275 -2.275 -2.275) 3.940 17.688 ( -2.275 -2.275 -2.275) 3.940 17.688 ( 2.275 2.275 2.275) 3.940 17.688 ( 2.275 2.275 2.275) 3.940 17.780 ( -0.120 -0.120 -0.120) 0.208 17.780 ( -0.120 -0.120 -0.120) 0.208 17.780 ( 0.120 0.120 0.120) 0.208 17.780 ( 0.120 0.120 0.120) 0.208 18.132 ( -2.615 -2.615 -2.615) 4.530 18.132 ( -2.615 -2.615 -2.615) 4.530 18.132 ( 2.615 2.615 2.615) 4.530 18.132 ( 2.615 2.615 2.615) 4.530 19.465 ( -0.611 -0.611 -0.611) 1.059 19.465 ( -0.611 -0.611 -0.611) 1.059 19.465 ( 0.611 0.611 0.611) 1.059 19.465 ( 0.611 0.611 0.611) 1.059 20.077 ( -0.686 -0.686 -0.686) 1.187 20.077 ( -0.686 -0.686 -0.686) 1.187 20.077 ( 0.686 0.686 0.686) 1.187 20.077 ( 0.686 0.686 0.686) 1.187 20.508 ( -2.755 -2.755 -2.755) 4.772 20.508 ( -2.755 -2.755 -2.755) 4.772 20.508 ( 2.755 2.755 2.755) 4.772 20.508 ( 2.755 2.755 2.755) 4.772 21.114 ( -0.007 -0.007 -0.007) 0.013 21.114 ( -0.007 -0.007 -0.007) 0.013 21.114 ( 0.007 0.007 0.007) 0.013 21.114 ( 0.007 0.007 0.007) 0.013 21.614 ( -2.725 -2.725 -2.725) 4.720 21.614 ( -2.725 -2.725 -2.725) 4.720 21.614 ( 2.725 2.725 2.725) 4.720 21.614 ( 2.725 2.725 2.725) 4.720 22.104 ( -0.650 -0.650 -0.650) 1.127 22.104 ( -0.650 -0.650 -0.650) 1.127 22.104 ( 0.650 0.650 0.650) 1.127 22.104 ( 0.650 0.650 0.650) 1.127 22.443 ( -0.618 -0.618 -0.618) 1.070 22.443 ( -0.618 -0.618 -0.618) 1.070 22.443 ( 0.618 0.618 0.618) 1.070 22.443 ( 0.618 0.618 0.618) 1.070 =================== 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 3/33696 10.0 1185.209 1185.209 1185.209 0.000 0.000 0.000 3/33696 20.0 788.026 788.026 788.026 0.000 0.000 0.000 3/33696 30.0 344.640 344.640 344.640 -0.000 -0.000 0.000 3/33696 40.0 177.340 177.340 177.340 -0.000 -0.000 0.000 3/33696 50.0 107.183 107.183 107.183 -0.000 -0.000 0.000 3/33696 60.0 72.480 72.480 72.480 -0.000 -0.000 0.000 3/33696 70.0 52.946 52.946 52.946 -0.000 -0.000 0.000 3/33696 80.0 40.860 40.860 40.860 -0.000 -0.000 0.000 3/33696 90.0 32.832 32.832 32.832 -0.000 -0.000 0.000 3/33696 100.0 27.201 27.201 27.201 -0.000 -0.000 0.000 3/33696 110.0 23.077 23.077 23.077 -0.000 -0.000 0.000 3/33696 120.0 19.953 19.953 19.953 -0.000 -0.000 0.000 3/33696 130.0 17.519 17.519 17.519 -0.000 -0.000 0.000 3/33696 140.0 15.578 15.578 15.578 -0.000 -0.000 0.000 3/33696 150.0 14.001 14.001 14.001 -0.000 -0.000 0.000 3/33696 160.0 12.698 12.698 12.698 -0.000 -0.000 0.000 3/33696 170.0 11.607 11.607 11.607 -0.000 -0.000 0.000 3/33696 180.0 10.681 10.681 10.681 -0.000 -0.000 0.000 3/33696 190.0 9.887 9.887 9.887 -0.000 -0.000 0.000 3/33696 200.0 9.200 9.200 9.200 -0.000 -0.000 0.000 3/33696 210.0 8.601 8.601 8.601 -0.000 -0.000 0.000 3/33696 220.0 8.073 8.073 8.073 -0.000 -0.000 0.000 3/33696 230.0 7.606 7.606 7.606 -0.000 -0.000 0.000 3/33696 240.0 7.190 7.190 7.190 -0.000 -0.000 0.000 3/33696 250.0 6.817 6.817 6.817 -0.000 -0.000 0.000 3/33696 260.0 6.480 6.480 6.480 -0.000 -0.000 0.000 3/33696 270.0 6.176 6.176 6.176 -0.000 -0.000 0.000 3/33696 280.0 5.899 5.899 5.899 -0.000 -0.000 0.000 3/33696 290.0 5.647 5.647 5.647 -0.000 -0.000 0.000 3/33696 300.0 5.415 5.415 5.415 -0.000 -0.000 0.000 3/33696 310.0 5.202 5.202 5.202 -0.000 -0.000 0.000 3/33696 320.0 5.005 5.005 5.005 -0.000 -0.000 0.000 3/33696 330.0 4.823 4.823 4.823 -0.000 -0.000 0.000 3/33696 340.0 4.654 4.654 4.654 -0.000 -0.000 0.000 3/33696 350.0 4.497 4.497 4.497 -0.000 -0.000 0.000 3/33696 360.0 4.350 4.350 4.350 -0.000 -0.000 0.000 3/33696 370.0 4.213 4.213 4.213 -0.000 -0.000 0.000 3/33696 380.0 4.085 4.085 4.085 -0.000 -0.000 0.000 3/33696 390.0 3.964 3.964 3.964 -0.000 -0.000 0.000 3/33696 400.0 3.851 3.851 3.851 -0.000 -0.000 0.000 3/33696 410.0 3.743 3.743 3.743 -0.000 -0.000 0.000 3/33696 420.0 3.642 3.642 3.642 -0.000 -0.000 0.000 3/33696 430.0 3.547 3.547 3.547 -0.000 -0.000 0.000 3/33696 440.0 3.456 3.456 3.456 -0.000 -0.000 0.000 3/33696 450.0 3.370 3.370 3.370 -0.000 -0.000 0.000 3/33696 460.0 3.288 3.288 3.288 -0.000 -0.000 0.000 3/33696 470.0 3.211 3.211 3.211 -0.000 -0.000 0.000 3/33696 480.0 3.137 3.137 3.137 -0.000 -0.000 0.000 3/33696 490.0 3.066 3.066 3.066 -0.000 -0.000 0.000 3/33696 500.0 2.999 2.999 2.999 -0.000 -0.000 0.000 3/33696 510.0 2.934 2.934 2.934 -0.000 -0.000 0.000 3/33696 520.0 2.873 2.873 2.873 -0.000 -0.000 0.000 3/33696 530.0 2.814 2.814 2.814 -0.000 -0.000 0.000 3/33696 540.0 2.757 2.757 2.757 -0.000 -0.000 0.000 3/33696 550.0 2.703 2.703 2.703 -0.000 -0.000 0.000 3/33696 560.0 2.651 2.651 2.651 -0.000 -0.000 0.000 3/33696 570.0 2.601 2.601 2.601 -0.000 -0.000 0.000 3/33696 580.0 2.553 2.553 2.553 -0.000 -0.000 0.000 3/33696 590.0 2.506 2.506 2.506 -0.000 -0.000 0.000 3/33696 600.0 2.461 2.461 2.461 -0.000 -0.000 0.000 3/33696 610.0 2.418 2.418 2.418 -0.000 -0.000 0.000 3/33696 620.0 2.377 2.377 2.377 -0.000 -0.000 0.000 3/33696 630.0 2.337 2.337 2.337 -0.000 -0.000 0.000 3/33696 640.0 2.298 2.298 2.298 -0.000 -0.000 0.000 3/33696 650.0 2.260 2.260 2.260 -0.000 -0.000 0.000 3/33696 660.0 2.224 2.224 2.224 -0.000 -0.000 0.000 3/33696 670.0 2.189 2.189 2.189 -0.000 -0.000 0.000 3/33696 680.0 2.155 2.155 2.155 -0.000 -0.000 0.000 3/33696 690.0 2.122 2.122 2.122 -0.000 -0.000 0.000 3/33696 700.0 2.090 2.090 2.090 -0.000 -0.000 0.000 3/33696 710.0 2.059 2.059 2.059 -0.000 -0.000 0.000 3/33696 720.0 2.029 2.029 2.029 -0.000 -0.000 0.000 3/33696 730.0 2.000 2.000 2.000 -0.000 -0.000 0.000 3/33696 740.0 1.972 1.972 1.972 -0.000 -0.000 0.000 3/33696 750.0 1.944 1.944 1.944 -0.000 -0.000 0.000 3/33696 760.0 1.918 1.918 1.918 -0.000 -0.000 0.000 3/33696 770.0 1.892 1.892 1.892 -0.000 -0.000 0.000 3/33696 780.0 1.867 1.867 1.867 -0.000 -0.000 0.000 3/33696 790.0 1.842 1.842 1.842 -0.000 -0.000 0.000 3/33696 800.0 1.818 1.818 1.818 -0.000 -0.000 0.000 3/33696 810.0 1.795 1.795 1.795 -0.000 -0.000 0.000 3/33696 820.0 1.772 1.772 1.772 -0.000 -0.000 0.000 3/33696 830.0 1.750 1.750 1.750 -0.000 -0.000 0.000 3/33696 840.0 1.728 1.728 1.728 -0.000 -0.000 0.000 3/33696 850.0 1.707 1.707 1.707 -0.000 -0.000 0.000 3/33696 860.0 1.687 1.687 1.687 -0.000 -0.000 0.000 3/33696 870.0 1.667 1.667 1.667 -0.000 -0.000 0.000 3/33696 880.0 1.647 1.647 1.647 -0.000 -0.000 0.000 3/33696 890.0 1.628 1.628 1.628 -0.000 -0.000 0.000 3/33696 900.0 1.609 1.609 1.609 -0.000 -0.000 0.000 3/33696 910.0 1.591 1.591 1.591 -0.000 -0.000 0.000 3/33696 920.0 1.573 1.573 1.573 -0.000 -0.000 0.000 3/33696 930.0 1.556 1.556 1.556 -0.000 -0.000 0.000 3/33696 940.0 1.539 1.539 1.539 -0.000 -0.000 0.000 3/33696 950.0 1.522 1.522 1.522 -0.000 -0.000 0.000 3/33696 960.0 1.506 1.506 1.506 -0.000 -0.000 0.000 3/33696 970.0 1.490 1.490 1.490 -0.000 -0.000 0.000 3/33696 980.0 1.474 1.474 1.474 -0.000 -0.000 0.000 3/33696 990.0 1.459 1.459 1.459 -0.000 -0.000 0.000 3/33696 1000.0 1.444 1.444 1.444 -0.000 -0.000 0.000 3/33696 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:40:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|