----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:06:34]------------------------- 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: Pnma (62) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.486649180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.479474189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.981050220000004 Atomic positions (fractional): *1 K 0.02566929077304 0.92098683958572 0.16845164075916 39.098 2 K 0.47433070922696 0.07901316041428 0.66845164075916 39.098 *3 K 0.83076934094053 0.75000000000000 0.49181877424150 39.098 4 K 0.16923065905947 0.25000000000000 0.50818122575850 39.098 *5 K 0.67505910775863 0.92635373936105 0.99411304134907 39.098 6 K 0.32494089224137 0.07364626063895 0.00588695865092 39.098 7 K 0.66923065905947 0.25000000000000 0.99181877424150 39.098 8 K 0.17505910775863 0.92635373936105 0.50588695865093 39.098 9 K 0.97433070922696 0.07901316041428 0.83154835924084 39.098 10 K 0.32494089224137 0.42635373936105 0.00588695865092 39.098 11 K 0.33076934094053 0.75000000000000 0.00818122575850 39.098 12 K 0.97433070922696 0.42098683958572 0.83154835924084 39.098 13 K 0.67505910775863 0.57364626063895 0.99411304134907 39.098 14 K 0.47433070922696 0.42098683958572 0.66845164075916 39.098 15 K 0.82494089224137 0.07364626063895 0.49411304134908 39.098 16 K 0.52566929077304 0.57901316041428 0.33154835924084 39.098 17 K 0.52566929077304 0.92098683958572 0.33154835924084 39.098 18 K 0.02566929077304 0.57901316041428 0.16845164075916 39.098 19 K 0.82494089224137 0.42635373936105 0.49411304134908 39.098 20 K 0.17505910775863 0.57364626063895 0.50588695865093 39.098 *21 Ag 0.76038678760439 0.58716559171555 0.71202191255506 107.868 22 Ag 0.23961321239562 0.08716559171554 0.28797808744494 107.868 23 Ag 0.73961321239561 0.08716559171554 0.21202191255506 107.868 24 Ag 0.23961321239562 0.41283440828446 0.28797808744494 107.868 25 Ag 0.26038678760439 0.58716559171555 0.78797808744494 107.868 26 Ag 0.73961321239561 0.41283440828446 0.21202191255506 107.868 27 Ag 0.76038678760439 0.91283440828445 0.71202191255506 107.868 28 Ag 0.26038678760439 0.91283440828445 0.78797808744494 107.868 *29 As 0.01842839391728 0.75000000000000 0.91273954206754 74.922 *30 As 0.46907881707468 0.25000000000000 0.22134818802909 74.922 31 As 0.53092118292532 0.75000000000000 0.77865181197091 74.922 *32 As 0.24748770687642 0.25000000000000 0.79796167216629 74.922 33 As 0.03092118292532 0.75000000000000 0.72134818802909 74.922 34 As 0.96907881707468 0.25000000000000 0.27865181197091 74.922 35 As 0.48157160608272 0.25000000000000 0.41273954206754 74.922 36 As 0.51842839391728 0.75000000000000 0.58726045793246 74.922 37 As 0.74748770687642 0.25000000000000 0.70203832783371 74.922 38 As 0.98157160608272 0.25000000000000 0.08726045793246 74.922 39 As 0.75251229312358 0.75000000000000 0.20203832783371 74.922 40 As 0.25251229312358 0.75000000000000 0.29796167216629 74.922 *41 Se 0.21590258589903 0.75000000000000 0.67828815513040 78.960 *42 Se 0.96020356276111 0.59254321924781 0.65096670516103 78.960 43 Se 0.46020356276111 0.90745678075219 0.84903329483897 78.960 *44 Se 0.87449802353488 0.09871407234519 0.06447548270386 78.960 45 Se 0.46020356276111 0.59254321924781 0.84903329483897 78.960 *46 Se 0.92597234297461 0.25000000000000 0.65501708072035 78.960 *47 Se 0.20656405680917 0.09716995412103 0.70499231844797 78.960 48 Se 0.03979643723889 0.40745678075219 0.34903329483897 78.960 49 Se 0.20656405680917 0.40283004587897 0.70499231844797 78.960 *50 Se 0.14049584570475 0.25000000000000 0.93878059120263 78.960 51 Se 0.35950415429525 0.75000000000000 0.43878059120263 78.960 52 Se 0.57402765702539 0.75000000000000 0.15501708072035 78.960 53 Se 0.29343594319083 0.59716995412103 0.20499231844797 78.960 54 Se 0.64049584570475 0.25000000000000 0.56121940879737 78.960 55 Se 0.71590258589903 0.75000000000000 0.82171184486960 78.960 56 Se 0.87449802353488 0.40128592765480 0.06447548270386 78.960 57 Se 0.85950415429525 0.75000000000000 0.06121940879737 78.960 58 Se 0.42597234297461 0.25000000000000 0.84498291927965 78.960 59 Se 0.62550197646512 0.59871407234520 0.56447548270385 78.960 60 Se 0.07402765702539 0.75000000000000 0.34498291927965 78.960 61 Se 0.12550197646512 0.90128592765480 0.93552451729615 78.960 62 Se 0.70656405680917 0.09716995412103 0.79500768155203 78.960 63 Se 0.96020356276111 0.90745678075219 0.65096670516103 78.960 64 Se 0.62550197646512 0.90128592765480 0.56447548270385 78.960 65 Se 0.37449802353488 0.40128592765480 0.43552451729614 78.960 66 Se 0.53979643723889 0.40745678075219 0.15096670516103 78.960 67 Se 0.29343594319083 0.90283004587897 0.20499231844797 78.960 68 Se 0.37449802353488 0.09871407234519 0.43552451729614 78.960 69 Se 0.12550197646512 0.59871407234520 0.93552451729615 78.960 70 Se 0.53979643723889 0.09254321924781 0.15096670516103 78.960 71 Se 0.79343594319083 0.90283004587897 0.29500768155203 78.960 72 Se 0.79343594319083 0.59716995412103 0.29500768155203 78.960 73 Se 0.28409741410097 0.25000000000000 0.17828815513040 78.960 74 Se 0.03979643723889 0.09254321924781 0.34903329483897 78.960 75 Se 0.78409741410097 0.25000000000000 0.32171184486960 78.960 76 Se 0.70656405680917 0.40283004587897 0.79500768155203 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.486649180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.479474189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.981050220000004 Atomic positions (fractional): *1 K 0.02566929077304 0.92098683958572 0.16845164075916 39.098 > 1 2 K 0.47433070922696 0.07901316041428 0.66845164075916 39.098 > 2 *3 K 0.83076934094053 0.75000000000000 0.49181877424150 39.098 > 3 4 K 0.16923065905947 0.25000000000000 0.50818122575850 39.098 > 4 *5 K 0.67505910775863 0.92635373936105 0.99411304134907 39.098 > 5 6 K 0.32494089224137 0.07364626063895 0.00588695865092 39.098 > 6 7 K 0.66923065905947 0.25000000000000 0.99181877424150 39.098 > 7 8 K 0.17505910775863 0.92635373936105 0.50588695865093 39.098 > 8 9 K 0.97433070922696 0.07901316041428 0.83154835924084 39.098 > 9 10 K 0.32494089224137 0.42635373936105 0.00588695865092 39.098 > 10 11 K 0.33076934094053 0.75000000000000 0.00818122575850 39.098 > 11 12 K 0.97433070922696 0.42098683958572 0.83154835924084 39.098 > 12 13 K 0.67505910775863 0.57364626063895 0.99411304134907 39.098 > 13 14 K 0.47433070922696 0.42098683958572 0.66845164075916 39.098 > 14 15 K 0.82494089224137 0.07364626063895 0.49411304134908 39.098 > 15 16 K 0.52566929077304 0.57901316041428 0.33154835924084 39.098 > 16 17 K 0.52566929077304 0.92098683958572 0.33154835924084 39.098 > 17 18 K 0.02566929077304 0.57901316041428 0.16845164075916 39.098 > 18 19 K 0.82494089224137 0.42635373936105 0.49411304134908 39.098 > 19 20 K 0.17505910775863 0.57364626063895 0.50588695865093 39.098 > 20 *21 Ag 0.76038678760439 0.58716559171555 0.71202191255506 107.868 > 21 22 Ag 0.23961321239562 0.08716559171554 0.28797808744494 107.868 > 22 23 Ag 0.73961321239561 0.08716559171554 0.21202191255506 107.868 > 23 24 Ag 0.23961321239562 0.41283440828446 0.28797808744494 107.868 > 24 25 Ag 0.26038678760439 0.58716559171555 0.78797808744494 107.868 > 25 26 Ag 0.73961321239561 0.41283440828446 0.21202191255506 107.868 > 26 27 Ag 0.76038678760439 0.91283440828445 0.71202191255506 107.868 > 27 28 Ag 0.26038678760439 0.91283440828445 0.78797808744494 107.868 > 28 *29 As 0.01842839391728 0.75000000000000 0.91273954206754 74.922 > 29 *30 As 0.46907881707468 0.25000000000000 0.22134818802909 74.922 > 30 31 As 0.53092118292532 0.75000000000000 0.77865181197091 74.922 > 31 *32 As 0.24748770687642 0.25000000000000 0.79796167216629 74.922 > 32 33 As 0.03092118292532 0.75000000000000 0.72134818802909 74.922 > 33 34 As 0.96907881707468 0.25000000000000 0.27865181197091 74.922 > 34 35 As 0.48157160608272 0.25000000000000 0.41273954206754 74.922 > 35 36 As 0.51842839391728 0.75000000000000 0.58726045793246 74.922 > 36 37 As 0.74748770687642 0.25000000000000 0.70203832783371 74.922 > 37 38 As 0.98157160608272 0.25000000000000 0.08726045793246 74.922 > 38 39 As 0.75251229312358 0.75000000000000 0.20203832783371 74.922 > 39 40 As 0.25251229312358 0.75000000000000 0.29796167216629 74.922 > 40 *41 Se 0.21590258589903 0.75000000000000 0.67828815513040 78.960 > 41 *42 Se 0.96020356276111 0.59254321924781 0.65096670516103 78.960 > 42 43 Se 0.46020356276111 0.90745678075219 0.84903329483897 78.960 > 43 *44 Se 0.87449802353488 0.09871407234519 0.06447548270386 78.960 > 44 45 Se 0.46020356276111 0.59254321924781 0.84903329483897 78.960 > 45 *46 Se 0.92597234297461 0.25000000000000 0.65501708072035 78.960 > 46 *47 Se 0.20656405680917 0.09716995412103 0.70499231844797 78.960 > 47 48 Se 0.03979643723889 0.40745678075219 0.34903329483897 78.960 > 48 49 Se 0.20656405680917 0.40283004587897 0.70499231844797 78.960 > 49 *50 Se 0.14049584570475 0.25000000000000 0.93878059120263 78.960 > 50 51 Se 0.35950415429525 0.75000000000000 0.43878059120263 78.960 > 51 52 Se 0.57402765702539 0.75000000000000 0.15501708072035 78.960 > 52 53 Se 0.29343594319083 0.59716995412103 0.20499231844797 78.960 > 53 54 Se 0.64049584570475 0.25000000000000 0.56121940879737 78.960 > 54 55 Se 0.71590258589903 0.75000000000000 0.82171184486960 78.960 > 55 56 Se 0.87449802353488 0.40128592765480 0.06447548270386 78.960 > 56 57 Se 0.85950415429525 0.75000000000000 0.06121940879737 78.960 > 57 58 Se 0.42597234297461 0.25000000000000 0.84498291927965 78.960 > 58 59 Se 0.62550197646512 0.59871407234520 0.56447548270385 78.960 > 59 60 Se 0.07402765702539 0.75000000000000 0.34498291927965 78.960 > 60 61 Se 0.12550197646512 0.90128592765480 0.93552451729615 78.960 > 61 62 Se 0.70656405680917 0.09716995412103 0.79500768155203 78.960 > 62 63 Se 0.96020356276111 0.90745678075219 0.65096670516103 78.960 > 63 64 Se 0.62550197646512 0.90128592765480 0.56447548270385 78.960 > 64 65 Se 0.37449802353488 0.40128592765480 0.43552451729614 78.960 > 65 66 Se 0.53979643723889 0.40745678075219 0.15096670516103 78.960 > 66 67 Se 0.29343594319083 0.90283004587897 0.20499231844797 78.960 > 67 68 Se 0.37449802353488 0.09871407234519 0.43552451729614 78.960 > 68 69 Se 0.12550197646512 0.59871407234520 0.93552451729615 78.960 > 69 70 Se 0.53979643723889 0.09254321924781 0.15096670516103 78.960 > 70 71 Se 0.79343594319083 0.90283004587897 0.29500768155203 78.960 > 71 72 Se 0.79343594319083 0.59716995412103 0.29500768155203 78.960 > 72 73 Se 0.28409741410097 0.25000000000000 0.17828815513040 78.960 > 73 74 Se 0.03979643723889 0.09254321924781 0.34903329483897 78.960 > 74 75 Se 0.78409741410097 0.25000000000000 0.32171184486960 78.960 > 75 76 Se 0.70656405680917 0.40283004587897 0.79500768155203 78.960 > 76 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.486649180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.479474189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.981050220000004 Atomic positions (fractional): *1 K 0.02566929077304 0.92098683958572 0.16845164075916 39.098 > 1 2 K 0.47433070922696 0.07901316041428 0.66845164075916 39.098 > 2 *3 K 0.83076934094053 0.75000000000000 0.49181877424150 39.098 > 3 4 K 0.16923065905947 0.25000000000000 0.50818122575850 39.098 > 4 *5 K 0.67505910775863 0.92635373936105 0.99411304134907 39.098 > 5 6 K 0.32494089224137 0.07364626063895 0.00588695865092 39.098 > 6 7 K 0.66923065905947 0.25000000000000 0.99181877424150 39.098 > 7 8 K 0.17505910775863 0.92635373936105 0.50588695865093 39.098 > 8 9 K 0.97433070922696 0.07901316041428 0.83154835924084 39.098 > 9 10 K 0.32494089224137 0.42635373936105 0.00588695865092 39.098 > 10 11 K 0.33076934094053 0.75000000000000 0.00818122575850 39.098 > 11 12 K 0.97433070922696 0.42098683958572 0.83154835924084 39.098 > 12 13 K 0.67505910775863 0.57364626063895 0.99411304134907 39.098 > 13 14 K 0.47433070922696 0.42098683958572 0.66845164075916 39.098 > 14 15 K 0.82494089224137 0.07364626063895 0.49411304134908 39.098 > 15 16 K 0.52566929077304 0.57901316041428 0.33154835924084 39.098 > 16 17 K 0.52566929077304 0.92098683958572 0.33154835924084 39.098 > 17 18 K 0.02566929077304 0.57901316041428 0.16845164075916 39.098 > 18 19 K 0.82494089224137 0.42635373936105 0.49411304134908 39.098 > 19 20 K 0.17505910775863 0.57364626063895 0.50588695865093 39.098 > 20 *21 Ag 0.76038678760439 0.58716559171555 0.71202191255506 107.868 > 21 22 Ag 0.23961321239562 0.08716559171554 0.28797808744494 107.868 > 22 23 Ag 0.73961321239561 0.08716559171554 0.21202191255506 107.868 > 23 24 Ag 0.23961321239562 0.41283440828446 0.28797808744494 107.868 > 24 25 Ag 0.26038678760439 0.58716559171555 0.78797808744494 107.868 > 25 26 Ag 0.73961321239561 0.41283440828446 0.21202191255506 107.868 > 26 27 Ag 0.76038678760439 0.91283440828445 0.71202191255506 107.868 > 27 28 Ag 0.26038678760439 0.91283440828445 0.78797808744494 107.868 > 28 *29 As 0.01842839391728 0.75000000000000 0.91273954206754 74.922 > 29 *30 As 0.46907881707468 0.25000000000000 0.22134818802909 74.922 > 30 31 As 0.53092118292532 0.75000000000000 0.77865181197091 74.922 > 31 *32 As 0.24748770687642 0.25000000000000 0.79796167216629 74.922 > 32 33 As 0.03092118292532 0.75000000000000 0.72134818802909 74.922 > 33 34 As 0.96907881707468 0.25000000000000 0.27865181197091 74.922 > 34 35 As 0.48157160608272 0.25000000000000 0.41273954206754 74.922 > 35 36 As 0.51842839391728 0.75000000000000 0.58726045793246 74.922 > 36 37 As 0.74748770687642 0.25000000000000 0.70203832783371 74.922 > 37 38 As 0.98157160608272 0.25000000000000 0.08726045793246 74.922 > 38 39 As 0.75251229312358 0.75000000000000 0.20203832783371 74.922 > 39 40 As 0.25251229312358 0.75000000000000 0.29796167216629 74.922 > 40 *41 Se 0.21590258589903 0.75000000000000 0.67828815513040 78.960 > 41 *42 Se 0.96020356276111 0.59254321924781 0.65096670516103 78.960 > 42 43 Se 0.46020356276111 0.90745678075219 0.84903329483897 78.960 > 43 *44 Se 0.87449802353488 0.09871407234519 0.06447548270386 78.960 > 44 45 Se 0.46020356276111 0.59254321924781 0.84903329483897 78.960 > 45 *46 Se 0.92597234297461 0.25000000000000 0.65501708072035 78.960 > 46 *47 Se 0.20656405680917 0.09716995412103 0.70499231844797 78.960 > 47 48 Se 0.03979643723889 0.40745678075219 0.34903329483897 78.960 > 48 49 Se 0.20656405680917 0.40283004587897 0.70499231844797 78.960 > 49 *50 Se 0.14049584570475 0.25000000000000 0.93878059120263 78.960 > 50 51 Se 0.35950415429525 0.75000000000000 0.43878059120263 78.960 > 51 52 Se 0.57402765702539 0.75000000000000 0.15501708072035 78.960 > 52 53 Se 0.29343594319083 0.59716995412103 0.20499231844797 78.960 > 53 54 Se 0.64049584570475 0.25000000000000 0.56121940879737 78.960 > 54 55 Se 0.71590258589903 0.75000000000000 0.82171184486960 78.960 > 55 56 Se 0.87449802353488 0.40128592765480 0.06447548270386 78.960 > 56 57 Se 0.85950415429525 0.75000000000000 0.06121940879737 78.960 > 57 58 Se 0.42597234297461 0.25000000000000 0.84498291927965 78.960 > 58 59 Se 0.62550197646512 0.59871407234520 0.56447548270385 78.960 > 59 60 Se 0.07402765702539 0.75000000000000 0.34498291927965 78.960 > 60 61 Se 0.12550197646512 0.90128592765480 0.93552451729615 78.960 > 61 62 Se 0.70656405680917 0.09716995412103 0.79500768155203 78.960 > 62 63 Se 0.96020356276111 0.90745678075219 0.65096670516103 78.960 > 63 64 Se 0.62550197646512 0.90128592765480 0.56447548270385 78.960 > 64 65 Se 0.37449802353488 0.40128592765480 0.43552451729614 78.960 > 65 66 Se 0.53979643723889 0.40745678075219 0.15096670516103 78.960 > 66 67 Se 0.29343594319083 0.90283004587897 0.20499231844797 78.960 > 67 68 Se 0.37449802353488 0.09871407234519 0.43552451729614 78.960 > 68 69 Se 0.12550197646512 0.59871407234520 0.93552451729615 78.960 > 69 70 Se 0.53979643723889 0.09254321924781 0.15096670516103 78.960 > 70 71 Se 0.79343594319083 0.90283004587897 0.29500768155203 78.960 > 71 72 Se 0.79343594319083 0.59716995412103 0.29500768155203 78.960 > 72 73 Se 0.28409741410097 0.25000000000000 0.17828815513040 78.960 > 73 74 Se 0.03979643723889 0.09254321924781 0.34903329483897 78.960 > 74 75 Se 0.78409741410097 0.25000000000000 0.32171184486960 78.960 > 75 76 Se 0.70656405680917 0.40283004587897 0.79500768155203 78.960 > 76 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2686620 0.0000000 0.0000000 0.0000000 8.0727801 0.0000000 0.0000000 0.0000000 6.7991703 -------------------------- Born effective charges -------------------------- 1 K 1.1712612 -0.1034476 0.2993615 -0.1536398 1.2338699 0.1182345 0.2946842 -0.0193472 1.1059483 2 K 1.1712612 -0.1034476 -0.2993615 -0.1536398 1.2338699 -0.1182345 -0.2946842 0.0193472 1.1059483 3 K 1.4200515 0.0000000 -0.4069751 -0.0000000 0.6904152 -0.0000000 0.1237879 0.0000000 1.6811037 4 K 1.4200515 0.0000000 -0.4069751 -0.0000000 0.6904152 -0.0000000 0.1237879 0.0000000 1.6811037 5 K 1.0536614 -0.0364565 0.4801086 0.1172457 1.4803970 0.1187058 0.0382300 0.2442573 1.6924093 6 K 1.0536614 -0.0364565 0.4801086 0.1172457 1.4803970 0.1187058 0.0382300 0.2442573 1.6924093 7 K 1.4200515 0.0000000 0.4069751 -0.0000000 0.6904152 -0.0000000 -0.1237879 0.0000000 1.6811037 8 K 1.0536614 -0.0364565 -0.4801086 0.1172457 1.4803970 -0.1187058 -0.0382300 -0.2442573 1.6924093 9 K 1.1712612 -0.1034476 0.2993615 -0.1536398 1.2338699 0.1182345 0.2946842 -0.0193472 1.1059483 10 K 1.0536614 0.0364565 0.4801086 -0.1172457 1.4803970 -0.1187058 0.0382300 -0.2442573 1.6924093 11 K 1.4200515 0.0000000 0.4069751 -0.0000000 0.6904152 -0.0000000 -0.1237879 0.0000000 1.6811037 12 K 1.1712612 0.1034476 0.2993615 0.1536398 1.2338699 -0.1182345 0.2946842 0.0193472 1.1059483 13 K 1.0536614 0.0364565 0.4801086 -0.1172457 1.4803970 -0.1187058 0.0382300 -0.2442573 1.6924093 14 K 1.1712612 0.1034476 -0.2993615 0.1536398 1.2338699 0.1182345 -0.2946842 -0.0193472 1.1059483 15 K 1.0536614 -0.0364565 -0.4801086 0.1172457 1.4803970 -0.1187058 -0.0382300 -0.2442573 1.6924093 16 K 1.1712612 0.1034476 -0.2993615 0.1536398 1.2338699 0.1182345 -0.2946842 -0.0193472 1.1059483 17 K 1.1712612 -0.1034476 -0.2993615 -0.1536398 1.2338699 -0.1182345 -0.2946842 0.0193472 1.1059483 18 K 1.1712612 0.1034476 0.2993615 0.1536398 1.2338699 -0.1182345 0.2946842 0.0193472 1.1059483 19 K 1.0536614 0.0364565 -0.4801086 -0.1172457 1.4803970 0.1187058 -0.0382300 0.2442573 1.6924093 20 K 1.0536614 0.0364565 -0.4801086 -0.1172457 1.4803970 0.1187058 -0.0382300 0.2442573 1.6924093 21 Ag 0.9532478 0.0856785 -0.1347120 0.1514907 1.2197332 -0.1856637 0.1196994 -0.1113657 0.3057528 22 Ag 0.9532478 -0.0856785 -0.1347120 -0.1514907 1.2197332 0.1856637 0.1196994 0.1113657 0.3057528 23 Ag 0.9532478 -0.0856785 0.1347120 -0.1514907 1.2197332 -0.1856637 -0.1196994 -0.1113657 0.3057528 24 Ag 0.9532478 0.0856785 -0.1347120 0.1514907 1.2197332 -0.1856637 0.1196994 -0.1113657 0.3057528 25 Ag 0.9532478 0.0856785 0.1347120 0.1514907 1.2197332 0.1856637 -0.1196994 0.1113657 0.3057528 26 Ag 0.9532478 0.0856785 0.1347120 0.1514907 1.2197332 0.1856637 -0.1196994 0.1113657 0.3057528 27 Ag 0.9532478 -0.0856785 -0.1347120 -0.1514907 1.2197332 0.1856637 0.1196994 0.1113657 0.3057528 28 Ag 0.9532478 -0.0856785 0.1347120 -0.1514907 1.2197332 -0.1856637 -0.1196994 -0.1113657 0.3057528 29 As 1.3734847 0.0000000 0.4504414 -0.0000000 2.5877888 -0.0000000 -0.1159330 0.0000000 1.1557253 30 As 2.2292893 0.0000000 -0.6608009 -0.0000000 2.4870187 -0.0000000 -0.4809143 0.0000000 1.4419593 31 As 2.2292893 0.0000000 -0.6608009 -0.0000000 2.4870187 -0.0000000 -0.4809143 0.0000000 1.4419593 32 As 1.9629601 0.0000000 0.1542615 -0.0000000 3.0739589 -0.0000000 -0.0083351 0.0000000 3.0225577 33 As 2.2292893 0.0000000 0.6608009 -0.0000000 2.4870187 -0.0000000 0.4809143 0.0000000 1.4419593 34 As 2.2292893 0.0000000 0.6608009 -0.0000000 2.4870187 -0.0000000 0.4809143 0.0000000 1.4419593 35 As 1.3734847 0.0000000 -0.4504414 -0.0000000 2.5877888 -0.0000000 0.1159330 0.0000000 1.1557253 36 As 1.3734847 0.0000000 -0.4504414 -0.0000000 2.5877888 -0.0000000 0.1159330 0.0000000 1.1557253 37 As 1.9629601 0.0000000 -0.1542615 -0.0000000 3.0739589 -0.0000000 0.0083351 0.0000000 3.0225577 38 As 1.3734847 0.0000000 0.4504414 -0.0000000 2.5877888 -0.0000000 -0.1159330 0.0000000 1.1557253 39 As 1.9629601 0.0000000 0.1542615 -0.0000000 3.0739589 -0.0000000 -0.0083351 0.0000000 3.0225577 40 As 1.9629601 0.0000000 -0.1542615 -0.0000000 3.0739589 -0.0000000 0.0083351 0.0000000 3.0225577 41 Se -1.7701186 0.0000000 0.1112497 -0.0000000 -1.5508982 -0.0000000 0.5574849 0.0000000 -1.1122295 42 Se -1.6611448 -0.8278201 -0.3388027 -0.4600909 -1.9136500 -0.7626002 -0.5138239 -0.9489863 -1.7940382 43 Se -1.6611448 0.8278201 0.3388027 0.4600909 -1.9136500 -0.7626002 0.5138239 -0.9489863 -1.7940382 44 Se -1.5203969 -0.8900674 -0.1844768 -0.8438116 -1.8628799 -0.2528542 0.0716278 -0.1541302 -0.9683492 45 Se -1.6611448 -0.8278201 0.3388027 -0.4600909 -1.9136500 0.7626002 0.5138239 0.9489863 -1.7940382 46 Se -2.3417228 0.0000000 0.5951813 -0.0000000 -1.2615993 -0.0000000 -0.6070673 0.0000000 -1.4653788 47 Se -1.0328096 0.3778886 0.0627452 -0.0515022 -2.5136158 -0.8284440 -0.1168246 -0.7885364 -1.9365899 48 Se -1.6611448 -0.8278201 -0.3388027 -0.4600909 -1.9136500 -0.7626002 -0.5138239 -0.9489863 -1.7940382 49 Se -1.0328096 -0.3778886 0.0627452 0.0515022 -2.5136158 0.8284440 -0.1168246 0.7885364 -1.9365899 50 Se -0.8015824 0.0000000 -0.1626807 -0.0000000 -1.3143926 -0.0000000 -0.6616331 0.0000000 -1.5340040 51 Se -0.8015824 0.0000000 0.1626807 -0.0000000 -1.3143926 -0.0000000 0.6616331 0.0000000 -1.5340040 52 Se -2.3417228 0.0000000 -0.5951813 -0.0000000 -1.2615993 -0.0000000 0.6070673 0.0000000 -1.4653788 53 Se -1.0328096 -0.3778886 -0.0627452 0.0515022 -2.5136158 -0.8284440 0.1168246 -0.7885364 -1.9365899 54 Se -0.8015824 0.0000000 0.1626807 -0.0000000 -1.3143926 -0.0000000 0.6616331 0.0000000 -1.5340040 55 Se -1.7701186 0.0000000 -0.1112497 -0.0000000 -1.5508982 -0.0000000 -0.5574849 0.0000000 -1.1122295 56 Se -1.5203969 0.8900674 -0.1844768 0.8438116 -1.8628799 0.2528542 0.0716278 0.1541302 -0.9683492 57 Se -0.8015824 0.0000000 -0.1626807 -0.0000000 -1.3143926 -0.0000000 -0.6616331 0.0000000 -1.5340040 58 Se -2.3417228 0.0000000 -0.5951813 -0.0000000 -1.2615993 -0.0000000 0.6070673 0.0000000 -1.4653788 59 Se -1.5203969 0.8900674 0.1844768 0.8438116 -1.8628799 -0.2528542 -0.0716278 -0.1541302 -0.9683492 60 Se -2.3417228 0.0000000 0.5951813 -0.0000000 -1.2615993 -0.0000000 -0.6070673 0.0000000 -1.4653788 61 Se -1.5203969 -0.8900674 -0.1844768 -0.8438116 -1.8628799 -0.2528542 0.0716278 -0.1541302 -0.9683492 62 Se -1.0328096 0.3778886 -0.0627452 -0.0515022 -2.5136158 0.8284440 0.1168246 0.7885364 -1.9365899 63 Se -1.6611448 0.8278201 -0.3388027 0.4600909 -1.9136500 0.7626002 -0.5138239 0.9489863 -1.7940382 64 Se -1.5203969 -0.8900674 0.1844768 -0.8438116 -1.8628799 0.2528542 -0.0716278 0.1541302 -0.9683492 65 Se -1.5203969 0.8900674 0.1844768 0.8438116 -1.8628799 -0.2528542 -0.0716278 -0.1541302 -0.9683492 66 Se -1.6611448 -0.8278201 0.3388027 -0.4600909 -1.9136500 0.7626002 0.5138239 0.9489863 -1.7940382 67 Se -1.0328096 0.3778886 -0.0627452 -0.0515022 -2.5136158 0.8284440 0.1168246 0.7885364 -1.9365899 68 Se -1.5203969 -0.8900674 0.1844768 -0.8438116 -1.8628799 0.2528542 -0.0716278 0.1541302 -0.9683492 69 Se -1.5203969 0.8900674 -0.1844768 0.8438116 -1.8628799 0.2528542 0.0716278 0.1541302 -0.9683492 70 Se -1.6611448 0.8278201 0.3388027 0.4600909 -1.9136500 -0.7626002 0.5138239 -0.9489863 -1.7940382 71 Se -1.0328096 0.3778886 0.0627452 -0.0515022 -2.5136158 -0.8284440 -0.1168246 -0.7885364 -1.9365899 72 Se -1.0328096 -0.3778886 0.0627452 0.0515022 -2.5136158 0.8284440 -0.1168246 0.7885364 -1.9365899 73 Se -1.7701186 0.0000000 -0.1112497 -0.0000000 -1.5508982 -0.0000000 -0.5574849 0.0000000 -1.1122295 74 Se -1.6611448 0.8278201 -0.3388027 0.4600909 -1.9136500 0.7626002 -0.5138239 0.9489863 -1.7940382 75 Se -1.7701186 0.0000000 0.1112497 -0.0000000 -1.5508982 -0.0000000 0.5574849 0.0000000 -1.1122295 76 Se -1.0328096 -0.3778886 -0.0627452 0.0515022 -2.5136158 -0.8284440 0.1168246 -0.7885364 -1.9365899 ---------------------------------------------------------------------------- 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: 228/228 Permutation basis: 25878/25878 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3412 Number of blocks in projector: 3412 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 820 Use submatrix version of eigh solver. (1) Block: 500 / 820 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 820 / 820 (1) 298 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 114 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 112 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 448 Use standard eigh solver. Tree of FC basis block matrices: - (3412, 3323), data: False |-- (448, 435), data: True |-- (448, 435), data: True |-- (448, 435), data: True |-- (624, 612), data: False |-- (624, 12), data: (624, 24) @ (24, 12) |-- (124, 112), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 238), data: True |-- (250, 239), data: True |-- (624, 612), data: False |-- (624, 10), data: (624, 22) @ (22, 10) |-- (124, 114), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (820, 794), data: False |-- (820, 22), data: (820, 48) @ (48, 22) |-- (320, 298), data: True |-- (500, 474), data: False |-- (500, 26), data: (500, 52) @ (52, 26) |-- (250, 224), data: True |-- (250, 224), data: True ----- Solver_atoms: 1 -- 76 / 76 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 1200 - Time: 0.651 Solver_block: 200 / 1200 - Time: 0.534 Solver_block: 300 / 1200 - Time: 0.540 Solver_block: 400 / 1200 - Time: 0.532 Solver_block: 500 / 1200 - Time: 0.536 Solver_block: 600 / 1200 - Time: 0.541 Solver_block: 700 / 1200 - Time: 0.533 Solver_block: 800 / 1200 - Time: 0.531 Solver_block: 900 / 1200 - Time: 0.532 Solver_block: 1000 / 1200 - Time: 0.529 Solver_block: 1100 / 1200 - Time: 0.534 Solver_block: 1200 / 1200 - Time: 0.529 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.677 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 228/228 Permutation basis: 25878/25878 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3412 Number of blocks in projector: 3412 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 820 Use submatrix version of eigh solver. (1) Block: 500 / 820 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 820 / 820 (1) 298 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 114 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 112 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 448 Use standard eigh solver. Tree of FC basis block matrices: - (3412, 3323), data: False |-- (448, 435), data: True |-- (448, 435), data: True |-- (448, 435), data: True |-- (624, 612), data: False |-- (624, 12), data: (624, 24) @ (24, 12) |-- (124, 112), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 238), data: True |-- (250, 239), data: True |-- (624, 612), data: False |-- (624, 10), data: (624, 22) @ (22, 10) |-- (124, 114), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (820, 794), data: False |-- (820, 22), data: (820, 48) @ (48, 22) |-- (320, 298), data: True |-- (500, 474), data: False |-- (500, 26), data: (500, 52) @ (52, 26) |-- (250, 224), data: True |-- (250, 224), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:07:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:07:15]------------------------- 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: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.486649180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.479474189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.981050220000004 Atomic positions (fractional): 1 K 0.02566929077304 0.92098683958572 0.16845164075916 39.098 2 K 0.47433070922696 0.07901316041428 0.66845164075916 39.098 3 K 0.83076934094053 0.75000000000000 0.49181877424150 39.098 4 K 0.16923065905947 0.25000000000000 0.50818122575850 39.098 5 K 0.67505910775863 0.92635373936105 0.99411304134907 39.098 6 K 0.32494089224137 0.07364626063895 0.00588695865092 39.098 7 K 0.66923065905947 0.25000000000000 0.99181877424150 39.098 8 K 0.17505910775863 0.92635373936105 0.50588695865093 39.098 9 K 0.97433070922696 0.07901316041428 0.83154835924084 39.098 10 K 0.32494089224137 0.42635373936105 0.00588695865092 39.098 11 K 0.33076934094053 0.75000000000000 0.00818122575850 39.098 12 K 0.97433070922696 0.42098683958572 0.83154835924084 39.098 13 K 0.67505910775863 0.57364626063895 0.99411304134907 39.098 14 K 0.47433070922696 0.42098683958572 0.66845164075916 39.098 15 K 0.82494089224137 0.07364626063895 0.49411304134908 39.098 16 K 0.52566929077304 0.57901316041428 0.33154835924084 39.098 17 K 0.52566929077304 0.92098683958572 0.33154835924084 39.098 18 K 0.02566929077304 0.57901316041428 0.16845164075916 39.098 19 K 0.82494089224137 0.42635373936105 0.49411304134908 39.098 20 K 0.17505910775863 0.57364626063895 0.50588695865093 39.098 21 Ag 0.76038678760439 0.58716559171555 0.71202191255506 107.868 22 Ag 0.23961321239562 0.08716559171554 0.28797808744494 107.868 23 Ag 0.73961321239561 0.08716559171554 0.21202191255506 107.868 24 Ag 0.23961321239562 0.41283440828446 0.28797808744494 107.868 25 Ag 0.26038678760439 0.58716559171555 0.78797808744494 107.868 26 Ag 0.73961321239561 0.41283440828446 0.21202191255506 107.868 27 Ag 0.76038678760439 0.91283440828445 0.71202191255506 107.868 28 Ag 0.26038678760439 0.91283440828445 0.78797808744494 107.868 29 As 0.01842839391728 0.75000000000000 0.91273954206754 74.922 30 As 0.46907881707468 0.25000000000000 0.22134818802909 74.922 31 As 0.53092118292532 0.75000000000000 0.77865181197091 74.922 32 As 0.24748770687642 0.25000000000000 0.79796167216629 74.922 33 As 0.03092118292532 0.75000000000000 0.72134818802909 74.922 34 As 0.96907881707468 0.25000000000000 0.27865181197091 74.922 35 As 0.48157160608272 0.25000000000000 0.41273954206754 74.922 36 As 0.51842839391728 0.75000000000000 0.58726045793246 74.922 37 As 0.74748770687642 0.25000000000000 0.70203832783371 74.922 38 As 0.98157160608272 0.25000000000000 0.08726045793246 74.922 39 As 0.75251229312358 0.75000000000000 0.20203832783371 74.922 40 As 0.25251229312358 0.75000000000000 0.29796167216629 74.922 41 Se 0.21590258589903 0.75000000000000 0.67828815513040 78.960 42 Se 0.96020356276111 0.59254321924781 0.65096670516103 78.960 43 Se 0.46020356276111 0.90745678075219 0.84903329483897 78.960 44 Se 0.87449802353488 0.09871407234519 0.06447548270386 78.960 45 Se 0.46020356276111 0.59254321924781 0.84903329483897 78.960 46 Se 0.92597234297461 0.25000000000000 0.65501708072035 78.960 47 Se 0.20656405680917 0.09716995412103 0.70499231844797 78.960 48 Se 0.03979643723889 0.40745678075219 0.34903329483897 78.960 49 Se 0.20656405680917 0.40283004587897 0.70499231844797 78.960 50 Se 0.14049584570475 0.25000000000000 0.93878059120263 78.960 51 Se 0.35950415429525 0.75000000000000 0.43878059120263 78.960 52 Se 0.57402765702539 0.75000000000000 0.15501708072035 78.960 53 Se 0.29343594319083 0.59716995412103 0.20499231844797 78.960 54 Se 0.64049584570475 0.25000000000000 0.56121940879737 78.960 55 Se 0.71590258589903 0.75000000000000 0.82171184486960 78.960 56 Se 0.87449802353488 0.40128592765480 0.06447548270386 78.960 57 Se 0.85950415429525 0.75000000000000 0.06121940879737 78.960 58 Se 0.42597234297461 0.25000000000000 0.84498291927965 78.960 59 Se 0.62550197646512 0.59871407234520 0.56447548270385 78.960 60 Se 0.07402765702539 0.75000000000000 0.34498291927965 78.960 61 Se 0.12550197646512 0.90128592765480 0.93552451729615 78.960 62 Se 0.70656405680917 0.09716995412103 0.79500768155203 78.960 63 Se 0.96020356276111 0.90745678075219 0.65096670516103 78.960 64 Se 0.62550197646512 0.90128592765480 0.56447548270385 78.960 65 Se 0.37449802353488 0.40128592765480 0.43552451729614 78.960 66 Se 0.53979643723889 0.40745678075219 0.15096670516103 78.960 67 Se 0.29343594319083 0.90283004587897 0.20499231844797 78.960 68 Se 0.37449802353488 0.09871407234519 0.43552451729614 78.960 69 Se 0.12550197646512 0.59871407234520 0.93552451729615 78.960 70 Se 0.53979643723889 0.09254321924781 0.15096670516103 78.960 71 Se 0.79343594319083 0.90283004587897 0.29500768155203 78.960 72 Se 0.79343594319083 0.59716995412103 0.29500768155203 78.960 73 Se 0.28409741410097 0.25000000000000 0.17828815513040 78.960 74 Se 0.03979643723889 0.09254321924781 0.34903329483897 78.960 75 Se 0.78409741410097 0.25000000000000 0.32171184486960 78.960 76 Se 0.70656405680917 0.40283004587897 0.79500768155203 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.486649180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.479474189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.981050220000004 Atomic positions (fractional): 1 K 0.02566929077304 0.92098683958572 0.16845164075916 39.098 > 1 2 K 0.47433070922696 0.07901316041428 0.66845164075916 39.098 > 2 3 K 0.83076934094053 0.75000000000000 0.49181877424150 39.098 > 3 4 K 0.16923065905947 0.25000000000000 0.50818122575850 39.098 > 4 5 K 0.67505910775863 0.92635373936105 0.99411304134907 39.098 > 5 6 K 0.32494089224137 0.07364626063895 0.00588695865092 39.098 > 6 7 K 0.66923065905947 0.25000000000000 0.99181877424150 39.098 > 7 8 K 0.17505910775863 0.92635373936105 0.50588695865093 39.098 > 8 9 K 0.97433070922696 0.07901316041428 0.83154835924084 39.098 > 9 10 K 0.32494089224137 0.42635373936105 0.00588695865092 39.098 > 10 11 K 0.33076934094053 0.75000000000000 0.00818122575850 39.098 > 11 12 K 0.97433070922696 0.42098683958572 0.83154835924084 39.098 > 12 13 K 0.67505910775863 0.57364626063895 0.99411304134907 39.098 > 13 14 K 0.47433070922696 0.42098683958572 0.66845164075916 39.098 > 14 15 K 0.82494089224137 0.07364626063895 0.49411304134908 39.098 > 15 16 K 0.52566929077304 0.57901316041428 0.33154835924084 39.098 > 16 17 K 0.52566929077304 0.92098683958572 0.33154835924084 39.098 > 17 18 K 0.02566929077304 0.57901316041428 0.16845164075916 39.098 > 18 19 K 0.82494089224137 0.42635373936105 0.49411304134908 39.098 > 19 20 K 0.17505910775863 0.57364626063895 0.50588695865093 39.098 > 20 21 Ag 0.76038678760439 0.58716559171555 0.71202191255506 107.868 > 21 22 Ag 0.23961321239562 0.08716559171554 0.28797808744494 107.868 > 22 23 Ag 0.73961321239561 0.08716559171554 0.21202191255506 107.868 > 23 24 Ag 0.23961321239562 0.41283440828446 0.28797808744494 107.868 > 24 25 Ag 0.26038678760439 0.58716559171555 0.78797808744494 107.868 > 25 26 Ag 0.73961321239561 0.41283440828446 0.21202191255506 107.868 > 26 27 Ag 0.76038678760439 0.91283440828445 0.71202191255506 107.868 > 27 28 Ag 0.26038678760439 0.91283440828445 0.78797808744494 107.868 > 28 29 As 0.01842839391728 0.75000000000000 0.91273954206754 74.922 > 29 30 As 0.46907881707468 0.25000000000000 0.22134818802909 74.922 > 30 31 As 0.53092118292532 0.75000000000000 0.77865181197091 74.922 > 31 32 As 0.24748770687642 0.25000000000000 0.79796167216629 74.922 > 32 33 As 0.03092118292532 0.75000000000000 0.72134818802909 74.922 > 33 34 As 0.96907881707468 0.25000000000000 0.27865181197091 74.922 > 34 35 As 0.48157160608272 0.25000000000000 0.41273954206754 74.922 > 35 36 As 0.51842839391728 0.75000000000000 0.58726045793246 74.922 > 36 37 As 0.74748770687642 0.25000000000000 0.70203832783371 74.922 > 37 38 As 0.98157160608272 0.25000000000000 0.08726045793246 74.922 > 38 39 As 0.75251229312358 0.75000000000000 0.20203832783371 74.922 > 39 40 As 0.25251229312358 0.75000000000000 0.29796167216629 74.922 > 40 41 Se 0.21590258589903 0.75000000000000 0.67828815513040 78.960 > 41 42 Se 0.96020356276111 0.59254321924781 0.65096670516103 78.960 > 42 43 Se 0.46020356276111 0.90745678075219 0.84903329483897 78.960 > 43 44 Se 0.87449802353488 0.09871407234519 0.06447548270386 78.960 > 44 45 Se 0.46020356276111 0.59254321924781 0.84903329483897 78.960 > 45 46 Se 0.92597234297461 0.25000000000000 0.65501708072035 78.960 > 46 47 Se 0.20656405680917 0.09716995412103 0.70499231844797 78.960 > 47 48 Se 0.03979643723889 0.40745678075219 0.34903329483897 78.960 > 48 49 Se 0.20656405680917 0.40283004587897 0.70499231844797 78.960 > 49 50 Se 0.14049584570475 0.25000000000000 0.93878059120263 78.960 > 50 51 Se 0.35950415429525 0.75000000000000 0.43878059120263 78.960 > 51 52 Se 0.57402765702539 0.75000000000000 0.15501708072035 78.960 > 52 53 Se 0.29343594319083 0.59716995412103 0.20499231844797 78.960 > 53 54 Se 0.64049584570475 0.25000000000000 0.56121940879737 78.960 > 54 55 Se 0.71590258589903 0.75000000000000 0.82171184486960 78.960 > 55 56 Se 0.87449802353488 0.40128592765480 0.06447548270386 78.960 > 56 57 Se 0.85950415429525 0.75000000000000 0.06121940879737 78.960 > 57 58 Se 0.42597234297461 0.25000000000000 0.84498291927965 78.960 > 58 59 Se 0.62550197646512 0.59871407234520 0.56447548270385 78.960 > 59 60 Se 0.07402765702539 0.75000000000000 0.34498291927965 78.960 > 60 61 Se 0.12550197646512 0.90128592765480 0.93552451729615 78.960 > 61 62 Se 0.70656405680917 0.09716995412103 0.79500768155203 78.960 > 62 63 Se 0.96020356276111 0.90745678075219 0.65096670516103 78.960 > 63 64 Se 0.62550197646512 0.90128592765480 0.56447548270385 78.960 > 64 65 Se 0.37449802353488 0.40128592765480 0.43552451729614 78.960 > 65 66 Se 0.53979643723889 0.40745678075219 0.15096670516103 78.960 > 66 67 Se 0.29343594319083 0.90283004587897 0.20499231844797 78.960 > 67 68 Se 0.37449802353488 0.09871407234519 0.43552451729614 78.960 > 68 69 Se 0.12550197646512 0.59871407234520 0.93552451729615 78.960 > 69 70 Se 0.53979643723889 0.09254321924781 0.15096670516103 78.960 > 70 71 Se 0.79343594319083 0.90283004587897 0.29500768155203 78.960 > 71 72 Se 0.79343594319083 0.59716995412103 0.29500768155203 78.960 > 72 73 Se 0.28409741410097 0.25000000000000 0.17828815513040 78.960 > 73 74 Se 0.03979643723889 0.09254321924781 0.34903329483897 78.960 > 74 75 Se 0.78409741410097 0.25000000000000 0.32171184486960 78.960 > 75 76 Se 0.70656405680917 0.40283004587897 0.79500768155203 78.960 > 76 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2686620 0.0000000 0.0000000 0.0000000 8.0727801 0.0000000 0.0000000 0.0000000 6.7991703 -------------------------- Born effective charges -------------------------- 1 K 1.1712612 -0.1034476 0.2993615 -0.1536398 1.2338699 0.1182345 0.2946842 -0.0193472 1.1059483 2 K 1.1712612 -0.1034476 -0.2993615 -0.1536398 1.2338699 -0.1182345 -0.2946842 0.0193472 1.1059483 3 K 1.4200515 0.0000000 -0.4069751 -0.0000000 0.6904152 -0.0000000 0.1237879 0.0000000 1.6811037 4 K 1.4200515 0.0000000 -0.4069751 -0.0000000 0.6904152 -0.0000000 0.1237879 0.0000000 1.6811037 5 K 1.0536614 -0.0364565 0.4801086 0.1172457 1.4803970 0.1187058 0.0382300 0.2442573 1.6924093 6 K 1.0536614 -0.0364565 0.4801086 0.1172457 1.4803970 0.1187058 0.0382300 0.2442573 1.6924093 7 K 1.4200515 0.0000000 0.4069751 -0.0000000 0.6904152 -0.0000000 -0.1237879 0.0000000 1.6811037 8 K 1.0536614 -0.0364565 -0.4801086 0.1172457 1.4803970 -0.1187058 -0.0382300 -0.2442573 1.6924093 9 K 1.1712612 -0.1034476 0.2993615 -0.1536398 1.2338699 0.1182345 0.2946842 -0.0193472 1.1059483 10 K 1.0536614 0.0364565 0.4801086 -0.1172457 1.4803970 -0.1187058 0.0382300 -0.2442573 1.6924093 11 K 1.4200515 0.0000000 0.4069751 -0.0000000 0.6904152 -0.0000000 -0.1237879 0.0000000 1.6811037 12 K 1.1712612 0.1034476 0.2993615 0.1536398 1.2338699 -0.1182345 0.2946842 0.0193472 1.1059483 13 K 1.0536614 0.0364565 0.4801086 -0.1172457 1.4803970 -0.1187058 0.0382300 -0.2442573 1.6924093 14 K 1.1712612 0.1034476 -0.2993615 0.1536398 1.2338699 0.1182345 -0.2946842 -0.0193472 1.1059483 15 K 1.0536614 -0.0364565 -0.4801086 0.1172457 1.4803970 -0.1187058 -0.0382300 -0.2442573 1.6924093 16 K 1.1712612 0.1034476 -0.2993615 0.1536398 1.2338699 0.1182345 -0.2946842 -0.0193472 1.1059483 17 K 1.1712612 -0.1034476 -0.2993615 -0.1536398 1.2338699 -0.1182345 -0.2946842 0.0193472 1.1059483 18 K 1.1712612 0.1034476 0.2993615 0.1536398 1.2338699 -0.1182345 0.2946842 0.0193472 1.1059483 19 K 1.0536614 0.0364565 -0.4801086 -0.1172457 1.4803970 0.1187058 -0.0382300 0.2442573 1.6924093 20 K 1.0536614 0.0364565 -0.4801086 -0.1172457 1.4803970 0.1187058 -0.0382300 0.2442573 1.6924093 21 Ag 0.9532478 0.0856785 -0.1347120 0.1514907 1.2197332 -0.1856637 0.1196994 -0.1113657 0.3057528 22 Ag 0.9532478 -0.0856785 -0.1347120 -0.1514907 1.2197332 0.1856637 0.1196994 0.1113657 0.3057528 23 Ag 0.9532478 -0.0856785 0.1347120 -0.1514907 1.2197332 -0.1856637 -0.1196994 -0.1113657 0.3057528 24 Ag 0.9532478 0.0856785 -0.1347120 0.1514907 1.2197332 -0.1856637 0.1196994 -0.1113657 0.3057528 25 Ag 0.9532478 0.0856785 0.1347120 0.1514907 1.2197332 0.1856637 -0.1196994 0.1113657 0.3057528 26 Ag 0.9532478 0.0856785 0.1347120 0.1514907 1.2197332 0.1856637 -0.1196994 0.1113657 0.3057528 27 Ag 0.9532478 -0.0856785 -0.1347120 -0.1514907 1.2197332 0.1856637 0.1196994 0.1113657 0.3057528 28 Ag 0.9532478 -0.0856785 0.1347120 -0.1514907 1.2197332 -0.1856637 -0.1196994 -0.1113657 0.3057528 29 As 1.3734847 0.0000000 0.4504414 -0.0000000 2.5877888 -0.0000000 -0.1159330 0.0000000 1.1557253 30 As 2.2292893 0.0000000 -0.6608009 -0.0000000 2.4870187 -0.0000000 -0.4809143 0.0000000 1.4419593 31 As 2.2292893 0.0000000 -0.6608009 -0.0000000 2.4870187 -0.0000000 -0.4809143 0.0000000 1.4419593 32 As 1.9629601 0.0000000 0.1542615 -0.0000000 3.0739589 -0.0000000 -0.0083351 0.0000000 3.0225577 33 As 2.2292893 0.0000000 0.6608009 -0.0000000 2.4870187 -0.0000000 0.4809143 0.0000000 1.4419593 34 As 2.2292893 0.0000000 0.6608009 -0.0000000 2.4870187 -0.0000000 0.4809143 0.0000000 1.4419593 35 As 1.3734847 0.0000000 -0.4504414 -0.0000000 2.5877888 -0.0000000 0.1159330 0.0000000 1.1557253 36 As 1.3734847 0.0000000 -0.4504414 -0.0000000 2.5877888 -0.0000000 0.1159330 0.0000000 1.1557253 37 As 1.9629601 0.0000000 -0.1542615 -0.0000000 3.0739589 -0.0000000 0.0083351 0.0000000 3.0225577 38 As 1.3734847 0.0000000 0.4504414 -0.0000000 2.5877888 -0.0000000 -0.1159330 0.0000000 1.1557253 39 As 1.9629601 0.0000000 0.1542615 -0.0000000 3.0739589 -0.0000000 -0.0083351 0.0000000 3.0225577 40 As 1.9629601 0.0000000 -0.1542615 -0.0000000 3.0739589 -0.0000000 0.0083351 0.0000000 3.0225577 41 Se -1.7701186 0.0000000 0.1112497 -0.0000000 -1.5508982 -0.0000000 0.5574849 0.0000000 -1.1122295 42 Se -1.6611448 -0.8278201 -0.3388027 -0.4600909 -1.9136500 -0.7626002 -0.5138239 -0.9489863 -1.7940382 43 Se -1.6611448 0.8278201 0.3388027 0.4600909 -1.9136500 -0.7626002 0.5138239 -0.9489863 -1.7940382 44 Se -1.5203969 -0.8900674 -0.1844768 -0.8438116 -1.8628799 -0.2528542 0.0716278 -0.1541302 -0.9683492 45 Se -1.6611448 -0.8278201 0.3388027 -0.4600909 -1.9136500 0.7626002 0.5138239 0.9489863 -1.7940382 46 Se -2.3417228 0.0000000 0.5951813 -0.0000000 -1.2615993 -0.0000000 -0.6070673 0.0000000 -1.4653788 47 Se -1.0328096 0.3778886 0.0627452 -0.0515022 -2.5136158 -0.8284440 -0.1168246 -0.7885364 -1.9365899 48 Se -1.6611448 -0.8278201 -0.3388027 -0.4600909 -1.9136500 -0.7626002 -0.5138239 -0.9489863 -1.7940382 49 Se -1.0328096 -0.3778886 0.0627452 0.0515022 -2.5136158 0.8284440 -0.1168246 0.7885364 -1.9365899 50 Se -0.8015824 0.0000000 -0.1626807 -0.0000000 -1.3143926 -0.0000000 -0.6616331 0.0000000 -1.5340040 51 Se -0.8015824 0.0000000 0.1626807 -0.0000000 -1.3143926 -0.0000000 0.6616331 0.0000000 -1.5340040 52 Se -2.3417228 0.0000000 -0.5951813 -0.0000000 -1.2615993 -0.0000000 0.6070673 0.0000000 -1.4653788 53 Se -1.0328096 -0.3778886 -0.0627452 0.0515022 -2.5136158 -0.8284440 0.1168246 -0.7885364 -1.9365899 54 Se -0.8015824 0.0000000 0.1626807 -0.0000000 -1.3143926 -0.0000000 0.6616331 0.0000000 -1.5340040 55 Se -1.7701186 0.0000000 -0.1112497 -0.0000000 -1.5508982 -0.0000000 -0.5574849 0.0000000 -1.1122295 56 Se -1.5203969 0.8900674 -0.1844768 0.8438116 -1.8628799 0.2528542 0.0716278 0.1541302 -0.9683492 57 Se -0.8015824 0.0000000 -0.1626807 -0.0000000 -1.3143926 -0.0000000 -0.6616331 0.0000000 -1.5340040 58 Se -2.3417228 0.0000000 -0.5951813 -0.0000000 -1.2615993 -0.0000000 0.6070673 0.0000000 -1.4653788 59 Se -1.5203969 0.8900674 0.1844768 0.8438116 -1.8628799 -0.2528542 -0.0716278 -0.1541302 -0.9683492 60 Se -2.3417228 0.0000000 0.5951813 -0.0000000 -1.2615993 -0.0000000 -0.6070673 0.0000000 -1.4653788 61 Se -1.5203969 -0.8900674 -0.1844768 -0.8438116 -1.8628799 -0.2528542 0.0716278 -0.1541302 -0.9683492 62 Se -1.0328096 0.3778886 -0.0627452 -0.0515022 -2.5136158 0.8284440 0.1168246 0.7885364 -1.9365899 63 Se -1.6611448 0.8278201 -0.3388027 0.4600909 -1.9136500 0.7626002 -0.5138239 0.9489863 -1.7940382 64 Se -1.5203969 -0.8900674 0.1844768 -0.8438116 -1.8628799 0.2528542 -0.0716278 0.1541302 -0.9683492 65 Se -1.5203969 0.8900674 0.1844768 0.8438116 -1.8628799 -0.2528542 -0.0716278 -0.1541302 -0.9683492 66 Se -1.6611448 -0.8278201 0.3388027 -0.4600909 -1.9136500 0.7626002 0.5138239 0.9489863 -1.7940382 67 Se -1.0328096 0.3778886 -0.0627452 -0.0515022 -2.5136158 0.8284440 0.1168246 0.7885364 -1.9365899 68 Se -1.5203969 -0.8900674 0.1844768 -0.8438116 -1.8628799 0.2528542 -0.0716278 0.1541302 -0.9683492 69 Se -1.5203969 0.8900674 -0.1844768 0.8438116 -1.8628799 0.2528542 0.0716278 0.1541302 -0.9683492 70 Se -1.6611448 0.8278201 0.3388027 0.4600909 -1.9136500 -0.7626002 0.5138239 -0.9489863 -1.7940382 71 Se -1.0328096 0.3778886 0.0627452 -0.0515022 -2.5136158 -0.8284440 -0.1168246 -0.7885364 -1.9365899 72 Se -1.0328096 -0.3778886 0.0627452 0.0515022 -2.5136158 0.8284440 -0.1168246 0.7885364 -1.9365899 73 Se -1.7701186 0.0000000 -0.1112497 -0.0000000 -1.5508982 -0.0000000 -0.5574849 0.0000000 -1.1122295 74 Se -1.6611448 0.8278201 -0.3388027 0.4600909 -1.9136500 0.7626002 -0.5138239 0.9489863 -1.7940382 75 Se -1.7701186 0.0000000 0.1112497 -0.0000000 -1.5508982 -0.0000000 0.5574849 0.0000000 -1.1122295 76 Se -1.0328096 -0.3778886 -0.0627452 0.0515022 -2.5136158 -0.8284440 0.1168246 -0.7885364 -1.9365899 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, 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[ 5, 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[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 30, 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[ 32, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 42, 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[ 44, 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[ 46, 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[ 47, 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[ 50, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zyy) 0.00000000 (yzy) 0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 19:07:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:07:47]------------------------- 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: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.486649180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.479474189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.981050220000004 Atomic positions (fractional): 1 K 0.02566929077304 0.92098683958572 0.16845164075916 39.098 2 K 0.47433070922696 0.07901316041428 0.66845164075916 39.098 3 K 0.83076934094053 0.75000000000000 0.49181877424150 39.098 4 K 0.16923065905947 0.25000000000000 0.50818122575850 39.098 5 K 0.67505910775863 0.92635373936105 0.99411304134907 39.098 6 K 0.32494089224137 0.07364626063895 0.00588695865092 39.098 7 K 0.66923065905947 0.25000000000000 0.99181877424150 39.098 8 K 0.17505910775863 0.92635373936105 0.50588695865093 39.098 9 K 0.97433070922696 0.07901316041428 0.83154835924084 39.098 10 K 0.32494089224137 0.42635373936105 0.00588695865092 39.098 11 K 0.33076934094053 0.75000000000000 0.00818122575850 39.098 12 K 0.97433070922696 0.42098683958572 0.83154835924084 39.098 13 K 0.67505910775863 0.57364626063895 0.99411304134907 39.098 14 K 0.47433070922696 0.42098683958572 0.66845164075916 39.098 15 K 0.82494089224137 0.07364626063895 0.49411304134908 39.098 16 K 0.52566929077304 0.57901316041428 0.33154835924084 39.098 17 K 0.52566929077304 0.92098683958572 0.33154835924084 39.098 18 K 0.02566929077304 0.57901316041428 0.16845164075916 39.098 19 K 0.82494089224137 0.42635373936105 0.49411304134908 39.098 20 K 0.17505910775863 0.57364626063895 0.50588695865093 39.098 21 Ag 0.76038678760439 0.58716559171555 0.71202191255506 107.868 22 Ag 0.23961321239562 0.08716559171554 0.28797808744494 107.868 23 Ag 0.73961321239561 0.08716559171554 0.21202191255506 107.868 24 Ag 0.23961321239562 0.41283440828446 0.28797808744494 107.868 25 Ag 0.26038678760439 0.58716559171555 0.78797808744494 107.868 26 Ag 0.73961321239561 0.41283440828446 0.21202191255506 107.868 27 Ag 0.76038678760439 0.91283440828445 0.71202191255506 107.868 28 Ag 0.26038678760439 0.91283440828445 0.78797808744494 107.868 29 As 0.01842839391728 0.75000000000000 0.91273954206754 74.922 30 As 0.46907881707468 0.25000000000000 0.22134818802909 74.922 31 As 0.53092118292532 0.75000000000000 0.77865181197091 74.922 32 As 0.24748770687642 0.25000000000000 0.79796167216629 74.922 33 As 0.03092118292532 0.75000000000000 0.72134818802909 74.922 34 As 0.96907881707468 0.25000000000000 0.27865181197091 74.922 35 As 0.48157160608272 0.25000000000000 0.41273954206754 74.922 36 As 0.51842839391728 0.75000000000000 0.58726045793246 74.922 37 As 0.74748770687642 0.25000000000000 0.70203832783371 74.922 38 As 0.98157160608272 0.25000000000000 0.08726045793246 74.922 39 As 0.75251229312358 0.75000000000000 0.20203832783371 74.922 40 As 0.25251229312358 0.75000000000000 0.29796167216629 74.922 41 Se 0.21590258589903 0.75000000000000 0.67828815513040 78.960 42 Se 0.96020356276111 0.59254321924781 0.65096670516103 78.960 43 Se 0.46020356276111 0.90745678075219 0.84903329483897 78.960 44 Se 0.87449802353488 0.09871407234519 0.06447548270386 78.960 45 Se 0.46020356276111 0.59254321924781 0.84903329483897 78.960 46 Se 0.92597234297461 0.25000000000000 0.65501708072035 78.960 47 Se 0.20656405680917 0.09716995412103 0.70499231844797 78.960 48 Se 0.03979643723889 0.40745678075219 0.34903329483897 78.960 49 Se 0.20656405680917 0.40283004587897 0.70499231844797 78.960 50 Se 0.14049584570475 0.25000000000000 0.93878059120263 78.960 51 Se 0.35950415429525 0.75000000000000 0.43878059120263 78.960 52 Se 0.57402765702539 0.75000000000000 0.15501708072035 78.960 53 Se 0.29343594319083 0.59716995412103 0.20499231844797 78.960 54 Se 0.64049584570475 0.25000000000000 0.56121940879737 78.960 55 Se 0.71590258589903 0.75000000000000 0.82171184486960 78.960 56 Se 0.87449802353488 0.40128592765480 0.06447548270386 78.960 57 Se 0.85950415429525 0.75000000000000 0.06121940879737 78.960 58 Se 0.42597234297461 0.25000000000000 0.84498291927965 78.960 59 Se 0.62550197646512 0.59871407234520 0.56447548270385 78.960 60 Se 0.07402765702539 0.75000000000000 0.34498291927965 78.960 61 Se 0.12550197646512 0.90128592765480 0.93552451729615 78.960 62 Se 0.70656405680917 0.09716995412103 0.79500768155203 78.960 63 Se 0.96020356276111 0.90745678075219 0.65096670516103 78.960 64 Se 0.62550197646512 0.90128592765480 0.56447548270385 78.960 65 Se 0.37449802353488 0.40128592765480 0.43552451729614 78.960 66 Se 0.53979643723889 0.40745678075219 0.15096670516103 78.960 67 Se 0.29343594319083 0.90283004587897 0.20499231844797 78.960 68 Se 0.37449802353488 0.09871407234519 0.43552451729614 78.960 69 Se 0.12550197646512 0.59871407234520 0.93552451729615 78.960 70 Se 0.53979643723889 0.09254321924781 0.15096670516103 78.960 71 Se 0.79343594319083 0.90283004587897 0.29500768155203 78.960 72 Se 0.79343594319083 0.59716995412103 0.29500768155203 78.960 73 Se 0.28409741410097 0.25000000000000 0.17828815513040 78.960 74 Se 0.03979643723889 0.09254321924781 0.34903329483897 78.960 75 Se 0.78409741410097 0.25000000000000 0.32171184486960 78.960 76 Se 0.70656405680917 0.40283004587897 0.79500768155203 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.486649180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.479474189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.981050220000004 Atomic positions (fractional): 1 K 0.02566929077304 0.92098683958572 0.16845164075916 39.098 > 1 2 K 0.47433070922696 0.07901316041428 0.66845164075916 39.098 > 2 3 K 0.83076934094053 0.75000000000000 0.49181877424150 39.098 > 3 4 K 0.16923065905947 0.25000000000000 0.50818122575850 39.098 > 4 5 K 0.67505910775863 0.92635373936105 0.99411304134907 39.098 > 5 6 K 0.32494089224137 0.07364626063895 0.00588695865092 39.098 > 6 7 K 0.66923065905947 0.25000000000000 0.99181877424150 39.098 > 7 8 K 0.17505910775863 0.92635373936105 0.50588695865093 39.098 > 8 9 K 0.97433070922696 0.07901316041428 0.83154835924084 39.098 > 9 10 K 0.32494089224137 0.42635373936105 0.00588695865092 39.098 > 10 11 K 0.33076934094053 0.75000000000000 0.00818122575850 39.098 > 11 12 K 0.97433070922696 0.42098683958572 0.83154835924084 39.098 > 12 13 K 0.67505910775863 0.57364626063895 0.99411304134907 39.098 > 13 14 K 0.47433070922696 0.42098683958572 0.66845164075916 39.098 > 14 15 K 0.82494089224137 0.07364626063895 0.49411304134908 39.098 > 15 16 K 0.52566929077304 0.57901316041428 0.33154835924084 39.098 > 16 17 K 0.52566929077304 0.92098683958572 0.33154835924084 39.098 > 17 18 K 0.02566929077304 0.57901316041428 0.16845164075916 39.098 > 18 19 K 0.82494089224137 0.42635373936105 0.49411304134908 39.098 > 19 20 K 0.17505910775863 0.57364626063895 0.50588695865093 39.098 > 20 21 Ag 0.76038678760439 0.58716559171555 0.71202191255506 107.868 > 21 22 Ag 0.23961321239562 0.08716559171554 0.28797808744494 107.868 > 22 23 Ag 0.73961321239561 0.08716559171554 0.21202191255506 107.868 > 23 24 Ag 0.23961321239562 0.41283440828446 0.28797808744494 107.868 > 24 25 Ag 0.26038678760439 0.58716559171555 0.78797808744494 107.868 > 25 26 Ag 0.73961321239561 0.41283440828446 0.21202191255506 107.868 > 26 27 Ag 0.76038678760439 0.91283440828445 0.71202191255506 107.868 > 27 28 Ag 0.26038678760439 0.91283440828445 0.78797808744494 107.868 > 28 29 As 0.01842839391728 0.75000000000000 0.91273954206754 74.922 > 29 30 As 0.46907881707468 0.25000000000000 0.22134818802909 74.922 > 30 31 As 0.53092118292532 0.75000000000000 0.77865181197091 74.922 > 31 32 As 0.24748770687642 0.25000000000000 0.79796167216629 74.922 > 32 33 As 0.03092118292532 0.75000000000000 0.72134818802909 74.922 > 33 34 As 0.96907881707468 0.25000000000000 0.27865181197091 74.922 > 34 35 As 0.48157160608272 0.25000000000000 0.41273954206754 74.922 > 35 36 As 0.51842839391728 0.75000000000000 0.58726045793246 74.922 > 36 37 As 0.74748770687642 0.25000000000000 0.70203832783371 74.922 > 37 38 As 0.98157160608272 0.25000000000000 0.08726045793246 74.922 > 38 39 As 0.75251229312358 0.75000000000000 0.20203832783371 74.922 > 39 40 As 0.25251229312358 0.75000000000000 0.29796167216629 74.922 > 40 41 Se 0.21590258589903 0.75000000000000 0.67828815513040 78.960 > 41 42 Se 0.96020356276111 0.59254321924781 0.65096670516103 78.960 > 42 43 Se 0.46020356276111 0.90745678075219 0.84903329483897 78.960 > 43 44 Se 0.87449802353488 0.09871407234519 0.06447548270386 78.960 > 44 45 Se 0.46020356276111 0.59254321924781 0.84903329483897 78.960 > 45 46 Se 0.92597234297461 0.25000000000000 0.65501708072035 78.960 > 46 47 Se 0.20656405680917 0.09716995412103 0.70499231844797 78.960 > 47 48 Se 0.03979643723889 0.40745678075219 0.34903329483897 78.960 > 48 49 Se 0.20656405680917 0.40283004587897 0.70499231844797 78.960 > 49 50 Se 0.14049584570475 0.25000000000000 0.93878059120263 78.960 > 50 51 Se 0.35950415429525 0.75000000000000 0.43878059120263 78.960 > 51 52 Se 0.57402765702539 0.75000000000000 0.15501708072035 78.960 > 52 53 Se 0.29343594319083 0.59716995412103 0.20499231844797 78.960 > 53 54 Se 0.64049584570475 0.25000000000000 0.56121940879737 78.960 > 54 55 Se 0.71590258589903 0.75000000000000 0.82171184486960 78.960 > 55 56 Se 0.87449802353488 0.40128592765480 0.06447548270386 78.960 > 56 57 Se 0.85950415429525 0.75000000000000 0.06121940879737 78.960 > 57 58 Se 0.42597234297461 0.25000000000000 0.84498291927965 78.960 > 58 59 Se 0.62550197646512 0.59871407234520 0.56447548270385 78.960 > 59 60 Se 0.07402765702539 0.75000000000000 0.34498291927965 78.960 > 60 61 Se 0.12550197646512 0.90128592765480 0.93552451729615 78.960 > 61 62 Se 0.70656405680917 0.09716995412103 0.79500768155203 78.960 > 62 63 Se 0.96020356276111 0.90745678075219 0.65096670516103 78.960 > 63 64 Se 0.62550197646512 0.90128592765480 0.56447548270385 78.960 > 64 65 Se 0.37449802353488 0.40128592765480 0.43552451729614 78.960 > 65 66 Se 0.53979643723889 0.40745678075219 0.15096670516103 78.960 > 66 67 Se 0.29343594319083 0.90283004587897 0.20499231844797 78.960 > 67 68 Se 0.37449802353488 0.09871407234519 0.43552451729614 78.960 > 68 69 Se 0.12550197646512 0.59871407234520 0.93552451729615 78.960 > 69 70 Se 0.53979643723889 0.09254321924781 0.15096670516103 78.960 > 70 71 Se 0.79343594319083 0.90283004587897 0.29500768155203 78.960 > 71 72 Se 0.79343594319083 0.59716995412103 0.29500768155203 78.960 > 72 73 Se 0.28409741410097 0.25000000000000 0.17828815513040 78.960 > 73 74 Se 0.03979643723889 0.09254321924781 0.34903329483897 78.960 > 74 75 Se 0.78409741410097 0.25000000000000 0.32171184486960 78.960 > 75 76 Se 0.70656405680917 0.40283004587897 0.79500768155203 78.960 > 76 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.2686620 0.0000000 0.0000000 0.0000000 8.0727801 0.0000000 0.0000000 0.0000000 6.7991703 -------------------------- Born effective charges -------------------------- 1 K 1.1712612 -0.1034476 0.2993615 -0.1536398 1.2338699 0.1182345 0.2946842 -0.0193472 1.1059483 2 K 1.1712612 -0.1034476 -0.2993615 -0.1536398 1.2338699 -0.1182345 -0.2946842 0.0193472 1.1059483 3 K 1.4200515 0.0000000 -0.4069751 -0.0000000 0.6904152 -0.0000000 0.1237879 0.0000000 1.6811037 4 K 1.4200515 0.0000000 -0.4069751 -0.0000000 0.6904152 -0.0000000 0.1237879 0.0000000 1.6811037 5 K 1.0536614 -0.0364565 0.4801086 0.1172457 1.4803970 0.1187058 0.0382300 0.2442573 1.6924093 6 K 1.0536614 -0.0364565 0.4801086 0.1172457 1.4803970 0.1187058 0.0382300 0.2442573 1.6924093 7 K 1.4200515 0.0000000 0.4069751 -0.0000000 0.6904152 -0.0000000 -0.1237879 0.0000000 1.6811037 8 K 1.0536614 -0.0364565 -0.4801086 0.1172457 1.4803970 -0.1187058 -0.0382300 -0.2442573 1.6924093 9 K 1.1712612 -0.1034476 0.2993615 -0.1536398 1.2338699 0.1182345 0.2946842 -0.0193472 1.1059483 10 K 1.0536614 0.0364565 0.4801086 -0.1172457 1.4803970 -0.1187058 0.0382300 -0.2442573 1.6924093 11 K 1.4200515 0.0000000 0.4069751 -0.0000000 0.6904152 -0.0000000 -0.1237879 0.0000000 1.6811037 12 K 1.1712612 0.1034476 0.2993615 0.1536398 1.2338699 -0.1182345 0.2946842 0.0193472 1.1059483 13 K 1.0536614 0.0364565 0.4801086 -0.1172457 1.4803970 -0.1187058 0.0382300 -0.2442573 1.6924093 14 K 1.1712612 0.1034476 -0.2993615 0.1536398 1.2338699 0.1182345 -0.2946842 -0.0193472 1.1059483 15 K 1.0536614 -0.0364565 -0.4801086 0.1172457 1.4803970 -0.1187058 -0.0382300 -0.2442573 1.6924093 16 K 1.1712612 0.1034476 -0.2993615 0.1536398 1.2338699 0.1182345 -0.2946842 -0.0193472 1.1059483 17 K 1.1712612 -0.1034476 -0.2993615 -0.1536398 1.2338699 -0.1182345 -0.2946842 0.0193472 1.1059483 18 K 1.1712612 0.1034476 0.2993615 0.1536398 1.2338699 -0.1182345 0.2946842 0.0193472 1.1059483 19 K 1.0536614 0.0364565 -0.4801086 -0.1172457 1.4803970 0.1187058 -0.0382300 0.2442573 1.6924093 20 K 1.0536614 0.0364565 -0.4801086 -0.1172457 1.4803970 0.1187058 -0.0382300 0.2442573 1.6924093 21 Ag 0.9532478 0.0856785 -0.1347120 0.1514907 1.2197332 -0.1856637 0.1196994 -0.1113657 0.3057528 22 Ag 0.9532478 -0.0856785 -0.1347120 -0.1514907 1.2197332 0.1856637 0.1196994 0.1113657 0.3057528 23 Ag 0.9532478 -0.0856785 0.1347120 -0.1514907 1.2197332 -0.1856637 -0.1196994 -0.1113657 0.3057528 24 Ag 0.9532478 0.0856785 -0.1347120 0.1514907 1.2197332 -0.1856637 0.1196994 -0.1113657 0.3057528 25 Ag 0.9532478 0.0856785 0.1347120 0.1514907 1.2197332 0.1856637 -0.1196994 0.1113657 0.3057528 26 Ag 0.9532478 0.0856785 0.1347120 0.1514907 1.2197332 0.1856637 -0.1196994 0.1113657 0.3057528 27 Ag 0.9532478 -0.0856785 -0.1347120 -0.1514907 1.2197332 0.1856637 0.1196994 0.1113657 0.3057528 28 Ag 0.9532478 -0.0856785 0.1347120 -0.1514907 1.2197332 -0.1856637 -0.1196994 -0.1113657 0.3057528 29 As 1.3734847 0.0000000 0.4504414 -0.0000000 2.5877888 -0.0000000 -0.1159330 0.0000000 1.1557253 30 As 2.2292893 0.0000000 -0.6608009 -0.0000000 2.4870187 -0.0000000 -0.4809143 0.0000000 1.4419593 31 As 2.2292893 0.0000000 -0.6608009 -0.0000000 2.4870187 -0.0000000 -0.4809143 0.0000000 1.4419593 32 As 1.9629601 0.0000000 0.1542615 -0.0000000 3.0739589 -0.0000000 -0.0083351 0.0000000 3.0225577 33 As 2.2292893 0.0000000 0.6608009 -0.0000000 2.4870187 -0.0000000 0.4809143 0.0000000 1.4419593 34 As 2.2292893 0.0000000 0.6608009 -0.0000000 2.4870187 -0.0000000 0.4809143 0.0000000 1.4419593 35 As 1.3734847 0.0000000 -0.4504414 -0.0000000 2.5877888 -0.0000000 0.1159330 0.0000000 1.1557253 36 As 1.3734847 0.0000000 -0.4504414 -0.0000000 2.5877888 -0.0000000 0.1159330 0.0000000 1.1557253 37 As 1.9629601 0.0000000 -0.1542615 -0.0000000 3.0739589 -0.0000000 0.0083351 0.0000000 3.0225577 38 As 1.3734847 0.0000000 0.4504414 -0.0000000 2.5877888 -0.0000000 -0.1159330 0.0000000 1.1557253 39 As 1.9629601 0.0000000 0.1542615 -0.0000000 3.0739589 -0.0000000 -0.0083351 0.0000000 3.0225577 40 As 1.9629601 0.0000000 -0.1542615 -0.0000000 3.0739589 -0.0000000 0.0083351 0.0000000 3.0225577 41 Se -1.7701186 0.0000000 0.1112497 -0.0000000 -1.5508982 -0.0000000 0.5574849 0.0000000 -1.1122295 42 Se -1.6611448 -0.8278201 -0.3388027 -0.4600909 -1.9136500 -0.7626002 -0.5138239 -0.9489863 -1.7940382 43 Se -1.6611448 0.8278201 0.3388027 0.4600909 -1.9136500 -0.7626002 0.5138239 -0.9489863 -1.7940382 44 Se -1.5203969 -0.8900674 -0.1844768 -0.8438116 -1.8628799 -0.2528542 0.0716278 -0.1541302 -0.9683492 45 Se -1.6611448 -0.8278201 0.3388027 -0.4600909 -1.9136500 0.7626002 0.5138239 0.9489863 -1.7940382 46 Se -2.3417228 0.0000000 0.5951813 -0.0000000 -1.2615993 -0.0000000 -0.6070673 0.0000000 -1.4653788 47 Se -1.0328096 0.3778886 0.0627452 -0.0515022 -2.5136158 -0.8284440 -0.1168246 -0.7885364 -1.9365899 48 Se -1.6611448 -0.8278201 -0.3388027 -0.4600909 -1.9136500 -0.7626002 -0.5138239 -0.9489863 -1.7940382 49 Se -1.0328096 -0.3778886 0.0627452 0.0515022 -2.5136158 0.8284440 -0.1168246 0.7885364 -1.9365899 50 Se -0.8015824 0.0000000 -0.1626807 -0.0000000 -1.3143926 -0.0000000 -0.6616331 0.0000000 -1.5340040 51 Se -0.8015824 0.0000000 0.1626807 -0.0000000 -1.3143926 -0.0000000 0.6616331 0.0000000 -1.5340040 52 Se -2.3417228 0.0000000 -0.5951813 -0.0000000 -1.2615993 -0.0000000 0.6070673 0.0000000 -1.4653788 53 Se -1.0328096 -0.3778886 -0.0627452 0.0515022 -2.5136158 -0.8284440 0.1168246 -0.7885364 -1.9365899 54 Se -0.8015824 0.0000000 0.1626807 -0.0000000 -1.3143926 -0.0000000 0.6616331 0.0000000 -1.5340040 55 Se -1.7701186 0.0000000 -0.1112497 -0.0000000 -1.5508982 -0.0000000 -0.5574849 0.0000000 -1.1122295 56 Se -1.5203969 0.8900674 -0.1844768 0.8438116 -1.8628799 0.2528542 0.0716278 0.1541302 -0.9683492 57 Se -0.8015824 0.0000000 -0.1626807 -0.0000000 -1.3143926 -0.0000000 -0.6616331 0.0000000 -1.5340040 58 Se -2.3417228 0.0000000 -0.5951813 -0.0000000 -1.2615993 -0.0000000 0.6070673 0.0000000 -1.4653788 59 Se -1.5203969 0.8900674 0.1844768 0.8438116 -1.8628799 -0.2528542 -0.0716278 -0.1541302 -0.9683492 60 Se -2.3417228 0.0000000 0.5951813 -0.0000000 -1.2615993 -0.0000000 -0.6070673 0.0000000 -1.4653788 61 Se -1.5203969 -0.8900674 -0.1844768 -0.8438116 -1.8628799 -0.2528542 0.0716278 -0.1541302 -0.9683492 62 Se -1.0328096 0.3778886 -0.0627452 -0.0515022 -2.5136158 0.8284440 0.1168246 0.7885364 -1.9365899 63 Se -1.6611448 0.8278201 -0.3388027 0.4600909 -1.9136500 0.7626002 -0.5138239 0.9489863 -1.7940382 64 Se -1.5203969 -0.8900674 0.1844768 -0.8438116 -1.8628799 0.2528542 -0.0716278 0.1541302 -0.9683492 65 Se -1.5203969 0.8900674 0.1844768 0.8438116 -1.8628799 -0.2528542 -0.0716278 -0.1541302 -0.9683492 66 Se -1.6611448 -0.8278201 0.3388027 -0.4600909 -1.9136500 0.7626002 0.5138239 0.9489863 -1.7940382 67 Se -1.0328096 0.3778886 -0.0627452 -0.0515022 -2.5136158 0.8284440 0.1168246 0.7885364 -1.9365899 68 Se -1.5203969 -0.8900674 0.1844768 -0.8438116 -1.8628799 0.2528542 -0.0716278 0.1541302 -0.9683492 69 Se -1.5203969 0.8900674 -0.1844768 0.8438116 -1.8628799 0.2528542 0.0716278 0.1541302 -0.9683492 70 Se -1.6611448 0.8278201 0.3388027 0.4600909 -1.9136500 -0.7626002 0.5138239 -0.9489863 -1.7940382 71 Se -1.0328096 0.3778886 0.0627452 -0.0515022 -2.5136158 -0.8284440 -0.1168246 -0.7885364 -1.9365899 72 Se -1.0328096 -0.3778886 0.0627452 0.0515022 -2.5136158 0.8284440 -0.1168246 0.7885364 -1.9365899 73 Se -1.7701186 0.0000000 -0.1112497 -0.0000000 -1.5508982 -0.0000000 -0.5574849 0.0000000 -1.1122295 74 Se -1.6611448 0.8278201 -0.3388027 0.4600909 -1.9136500 0.7626002 -0.5138239 0.9489863 -1.7940382 75 Se -1.7701186 0.0000000 0.1112497 -0.0000000 -1.5508982 -0.0000000 0.5574849 0.0000000 -1.1122295 76 Se -1.0328096 -0.3778886 -0.0627452 0.0515022 -2.5136158 -0.8284440 0.1168246 -0.7885364 -1.9365899 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zyy) 0.00000000 (yzy) 0.00000000 (yyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.32, Number of G-points: 279, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.711 ( 0.000 0.000 0.000) 0.000 0.791 ( 0.000 0.000 0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 0.000 0.000) 0.000 0.966 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.127 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.203 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.449 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 2.940 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.247 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 3.527 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.582 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 3.977 ( 0.000 0.000 0.000) 0.000 4.023 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.055 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.111 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.184 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.271 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.375 ( 0.000 0.000 0.000) 0.000 4.421 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.473 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.562 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.616 ( 0.000 0.000 0.000) 0.000 4.836 ( 0.000 0.000 0.000) 0.000 4.853 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.910 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 4.958 ( 0.000 0.000 0.000) 0.000 5.009 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.537 ( 0.000 0.000 0.000) 0.000 5.559 ( 0.000 0.000 0.000) 0.000 5.566 ( 0.000 0.000 0.000) 0.000 7.373 ( 0.000 0.000 0.000) 0.000 7.412 ( 0.000 0.000 0.000) 0.000 7.450 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 0.000 0.000) 0.000 7.594 ( 0.000 0.000 0.000) 0.000 7.623 ( 0.000 0.000 0.000) 0.000 7.682 ( 0.000 0.000 0.000) 0.000 7.693 ( 0.000 0.000 0.000) 0.000 7.693 ( 0.000 0.000 0.000) 0.000 7.702 ( 0.000 0.000 0.000) 0.000 7.719 ( 0.000 0.000 0.000) 0.000 7.758 ( 0.000 0.000 0.000) 0.000 7.774 ( 0.000 0.000 0.000) 0.000 7.810 ( 0.000 0.000 0.000) 0.000 7.856 ( 0.000 0.000 0.000) 0.000 7.867 ( 0.000 0.000 0.000) 0.000 7.880 ( 0.000 0.000 0.000) 0.000 7.884 ( 0.000 0.000 0.000) 0.000 7.898 ( 0.000 0.000 0.000) 0.000 7.962 ( 0.000 0.000 0.000) 0.000 8.058 ( 0.000 0.000 0.000) 0.000 8.069 ( 0.000 0.000 0.000) 0.000 8.077 ( 0.000 0.000 0.000) 0.000 8.124 ( 0.000 0.000 0.000) 0.000 8.266 ( 0.000 0.000 0.000) 0.000 8.278 ( 0.000 0.000 0.000) 0.000 8.312 ( 0.000 0.000 0.000) 0.000 8.525 ( 0.000 0.000 0.000) 0.000 8.533 ( 0.000 0.000 0.000) 0.000 8.536 ( 0.000 0.000 0.000) 0.000 8.696 ( 0.000 0.000 0.000) 0.000 8.712 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 13.605 0.000 0.000) 13.605 0.335 ( 16.172 0.000 0.000) 16.172 0.583 ( 26.953 0.000 0.000) 26.953 0.750 ( 4.294 0.000 0.000) 4.294 0.837 ( -4.704 0.000 0.000) 4.704 0.855 ( -12.813 0.000 0.000) 12.813 0.862 ( 5.391 0.000 0.000) 5.391 0.900 ( 2.753 0.000 0.000) 2.753 0.966 ( 1.837 0.000 0.000) 1.837 0.991 ( -2.107 0.000 0.000) 2.107 1.010 ( 3.546 0.000 0.000) 3.546 1.052 ( 6.119 0.000 0.000) 6.119 1.076 ( -4.467 0.000 0.000) 4.467 1.102 ( -5.501 0.000 0.000) 5.501 1.184 ( 2.078 0.000 0.000) 2.078 1.186 ( -4.579 0.000 0.000) 4.579 1.210 ( -2.848 0.000 0.000) 2.848 1.220 ( 1.939 0.000 0.000) 1.939 1.234 ( -1.293 0.000 0.000) 1.293 1.262 ( 0.708 0.000 0.000) 0.708 1.293 ( -0.873 0.000 0.000) 0.873 1.295 ( 0.688 0.000 0.000) 0.688 1.302 ( -1.851 0.000 0.000) 1.851 1.333 ( 6.235 0.000 0.000) 6.235 1.336 ( -5.767 0.000 0.000) 5.767 1.340 ( -2.012 0.000 0.000) 2.012 1.362 ( 3.048 0.000 0.000) 3.048 1.369 ( 2.709 0.000 0.000) 2.709 1.386 ( -3.976 0.000 0.000) 3.976 1.431 ( -0.175 0.000 0.000) 0.175 1.439 ( 0.419 0.000 0.000) 0.419 1.487 ( 0.597 0.000 0.000) 0.597 1.515 ( -1.584 0.000 0.000) 1.584 1.523 ( -0.571 0.000 0.000) 0.571 1.525 ( -0.670 0.000 0.000) 0.670 1.533 ( 1.893 0.000 0.000) 1.893 1.562 ( -2.086 0.000 0.000) 2.086 1.583 ( -8.637 0.000 0.000) 8.637 1.585 ( 2.575 0.000 0.000) 2.575 1.621 ( -3.923 0.000 0.000) 3.923 1.643 ( -1.681 0.000 0.000) 1.681 1.652 ( 0.324 0.000 0.000) 0.324 1.662 ( -2.096 0.000 0.000) 2.096 1.696 ( -1.747 0.000 0.000) 1.747 1.700 ( 0.328 0.000 0.000) 0.328 1.703 ( 5.451 0.000 0.000) 5.451 1.717 ( 3.638 0.000 0.000) 3.638 1.771 ( -0.928 0.000 0.000) 0.928 1.789 ( -1.071 0.000 0.000) 1.071 1.796 ( 2.470 0.000 0.000) 2.470 1.801 ( -5.251 0.000 0.000) 5.251 1.820 ( -0.160 0.000 0.000) 0.160 1.873 ( -3.088 0.000 0.000) 3.088 1.895 ( 3.521 0.000 0.000) 3.521 1.920 ( 0.989 0.000 0.000) 0.989 1.943 ( -1.499 0.000 0.000) 1.499 1.985 ( -3.645 0.000 0.000) 3.645 2.009 ( 1.404 0.000 0.000) 1.404 2.037 ( 0.034 0.000 0.000) 0.034 2.037 ( -2.125 0.000 0.000) 2.125 2.065 ( -3.442 0.000 0.000) 3.442 2.077 ( 2.236 0.000 0.000) 2.236 2.098 ( -4.986 0.000 0.000) 4.986 2.139 ( 0.141 0.000 0.000) 0.141 2.160 ( 2.174 0.000 0.000) 2.174 2.163 ( -0.682 0.000 0.000) 0.682 2.199 ( 2.267 0.000 0.000) 2.267 2.223 ( -1.427 0.000 0.000) 1.427 2.225 ( 6.400 0.000 0.000) 6.400 2.269 ( -5.294 0.000 0.000) 5.294 2.295 ( -0.709 0.000 0.000) 0.709 2.346 ( 1.432 0.000 0.000) 1.432 2.410 ( 3.502 0.000 0.000) 3.502 2.417 ( 0.535 0.000 0.000) 0.535 2.467 ( -1.037 0.000 0.000) 1.037 2.504 ( 0.496 0.000 0.000) 0.496 2.532 ( 1.006 0.000 0.000) 1.006 2.539 ( 2.451 0.000 0.000) 2.451 2.540 ( 2.260 0.000 0.000) 2.260 2.596 ( 1.631 0.000 0.000) 1.631 2.620 ( -1.698 0.000 0.000) 1.698 2.660 ( 4.627 0.000 0.000) 4.627 2.685 ( -1.720 0.000 0.000) 1.720 2.727 ( 0.327 0.000 0.000) 0.327 2.731 ( -1.256 0.000 0.000) 1.256 2.761 ( -4.201 0.000 0.000) 4.201 2.773 ( -2.034 0.000 0.000) 2.034 2.787 ( -0.200 0.000 0.000) 0.200 2.802 ( -2.096 0.000 0.000) 2.096 2.854 ( 0.736 0.000 0.000) 0.736 2.875 ( 1.102 0.000 0.000) 1.102 2.891 ( -0.650 0.000 0.000) 0.650 2.904 ( -2.777 0.000 0.000) 2.777 2.921 ( -0.899 0.000 0.000) 0.899 2.940 ( -1.624 0.000 0.000) 1.624 2.945 ( 0.331 0.000 0.000) 0.331 2.962 ( -0.875 0.000 0.000) 0.875 2.985 ( -2.140 0.000 0.000) 2.140 3.039 ( 4.077 0.000 0.000) 4.077 3.049 ( -1.058 0.000 0.000) 1.058 3.061 ( -0.856 0.000 0.000) 0.856 3.068 ( 5.082 0.000 0.000) 5.082 3.079 ( -0.356 0.000 0.000) 0.356 3.135 ( -0.612 0.000 0.000) 0.612 3.167 ( 0.674 0.000 0.000) 0.674 3.171 ( -0.351 0.000 0.000) 0.351 3.183 ( -2.238 0.000 0.000) 2.238 3.189 ( -0.127 0.000 0.000) 0.127 3.204 ( 0.199 0.000 0.000) 0.199 3.220 ( -2.084 0.000 0.000) 2.084 3.226 ( 1.961 0.000 0.000) 1.961 3.232 ( 0.116 0.000 0.000) 0.116 3.257 ( -0.185 0.000 0.000) 0.185 3.268 ( 3.766 0.000 0.000) 3.766 3.310 ( -3.501 0.000 0.000) 3.501 3.334 ( 1.879 0.000 0.000) 1.879 3.351 ( -1.903 0.000 0.000) 1.903 3.358 ( 1.536 0.000 0.000) 1.536 3.372 ( 1.942 0.000 0.000) 1.942 3.410 ( -1.331 0.000 0.000) 1.331 3.410 ( 0.780 0.000 0.000) 0.780 3.431 ( -0.257 0.000 0.000) 0.257 3.432 ( -1.371 0.000 0.000) 1.371 3.440 ( 2.486 0.000 0.000) 2.486 3.452 ( 1.548 0.000 0.000) 1.548 3.467 ( -1.301 0.000 0.000) 1.301 3.468 ( 5.409 0.000 0.000) 5.409 3.489 ( -2.438 0.000 0.000) 2.438 3.497 ( 2.178 0.000 0.000) 2.178 3.515 ( -0.147 0.000 0.000) 0.147 3.536 ( 0.044 0.000 0.000) 0.044 3.575 ( -0.335 0.000 0.000) 0.335 3.577 ( -0.612 0.000 0.000) 0.612 3.606 ( -2.390 0.000 0.000) 2.390 3.609 ( -3.973 0.000 0.000) 3.973 3.627 ( -0.576 0.000 0.000) 0.576 3.697 ( 2.798 0.000 0.000) 2.798 3.701 ( 0.105 0.000 0.000) 0.105 3.734 ( -0.254 0.000 0.000) 0.254 3.762 ( 0.435 0.000 0.000) 0.435 3.762 ( 0.679 0.000 0.000) 0.679 3.787 ( 0.491 0.000 0.000) 0.491 3.815 ( -2.325 0.000 0.000) 2.325 3.815 ( 0.613 0.000 0.000) 0.613 3.859 ( 0.421 0.000 0.000) 0.421 3.875 ( -0.214 0.000 0.000) 0.214 3.887 ( 1.262 0.000 0.000) 1.262 3.932 ( 0.578 0.000 0.000) 0.578 3.939 ( 1.290 0.000 0.000) 1.290 3.941 ( 0.173 0.000 0.000) 0.173 3.958 ( 0.890 0.000 0.000) 0.890 3.964 ( -1.184 0.000 0.000) 1.184 3.971 ( -0.574 0.000 0.000) 0.574 4.041 ( 1.559 0.000 0.000) 1.559 4.045 ( -1.122 0.000 0.000) 1.122 4.059 ( 2.552 0.000 0.000) 2.552 4.093 ( -1.240 0.000 0.000) 1.240 4.106 ( -0.398 0.000 0.000) 0.398 4.110 ( 1.567 0.000 0.000) 1.567 4.117 ( -0.593 0.000 0.000) 0.593 4.156 ( 1.436 0.000 0.000) 1.436 4.159 ( -1.891 0.000 0.000) 1.891 4.207 ( -0.918 0.000 0.000) 0.918 4.231 ( 0.233 0.000 0.000) 0.233 4.241 ( 0.748 0.000 0.000) 0.748 4.251 ( -0.547 0.000 0.000) 0.547 4.255 ( -2.802 0.000 0.000) 2.802 4.257 ( 0.348 0.000 0.000) 0.348 4.266 ( 0.045 0.000 0.000) 0.045 4.285 ( 1.080 0.000 0.000) 1.080 4.298 ( -1.676 0.000 0.000) 1.676 4.312 ( 0.089 0.000 0.000) 0.089 4.338 ( 0.417 0.000 0.000) 0.417 4.345 ( -0.057 0.000 0.000) 0.057 4.412 ( 2.103 0.000 0.000) 2.103 4.424 ( 0.204 0.000 0.000) 0.204 4.469 ( -0.369 0.000 0.000) 0.369 4.504 ( -0.935 0.000 0.000) 0.935 4.529 ( 0.025 0.000 0.000) 0.025 4.530 ( 0.723 0.000 0.000) 0.723 4.552 ( 0.354 0.000 0.000) 0.354 4.565 ( -0.805 0.000 0.000) 0.805 4.594 ( -1.911 0.000 0.000) 1.911 4.606 ( -1.405 0.000 0.000) 1.405 4.850 ( 1.336 0.000 0.000) 1.336 4.870 ( 0.901 0.000 0.000) 0.901 4.871 ( 1.631 0.000 0.000) 1.631 4.905 ( -0.476 0.000 0.000) 0.476 4.906 ( 2.034 0.000 0.000) 2.034 4.922 ( -1.647 0.000 0.000) 1.647 4.945 ( -1.284 0.000 0.000) 1.284 4.994 ( -1.485 0.000 0.000) 1.485 5.533 ( 0.589 0.000 0.000) 0.589 5.543 ( 0.491 0.000 0.000) 0.491 5.557 ( -0.277 0.000 0.000) 0.277 5.562 ( -0.346 0.000 0.000) 0.346 7.391 ( 0.059 0.000 0.000) 0.059 7.425 ( 0.954 0.000 0.000) 0.954 7.437 ( -1.408 0.000 0.000) 1.408 7.459 ( -0.846 0.000 0.000) 0.846 7.610 ( 1.387 0.000 0.000) 1.387 7.667 ( 0.015 0.000 0.000) 0.015 7.675 ( -0.749 0.000 0.000) 0.749 7.690 ( -2.013 0.000 0.000) 2.013 7.693 ( 0.762 0.000 0.000) 0.762 7.719 ( 2.422 0.000 0.000) 2.422 7.741 ( 2.629 0.000 0.000) 2.629 7.757 ( -1.545 0.000 0.000) 1.545 7.809 ( -0.530 0.000 0.000) 0.530 7.834 ( -2.131 0.000 0.000) 2.131 7.880 ( 1.702 0.000 0.000) 1.702 7.890 ( 2.195 0.000 0.000) 2.195 7.896 ( 0.726 0.000 0.000) 0.726 7.929 ( 2.782 0.000 0.000) 2.782 7.936 ( 2.424 0.000 0.000) 2.424 7.976 ( 0.732 0.000 0.000) 0.732 8.057 ( -0.751 0.000 0.000) 0.751 8.065 ( -1.040 0.000 0.000) 1.040 8.069 ( 0.826 0.000 0.000) 0.826 8.120 ( -0.975 0.000 0.000) 0.975 8.241 ( -2.169 0.000 0.000) 2.169 8.245 ( -2.654 0.000 0.000) 2.654 8.327 ( 1.703 0.000 0.000) 1.703 8.489 ( -4.048 0.000 0.000) 4.048 8.556 ( 2.906 0.000 0.000) 2.906 8.621 ( 1.031 0.000 0.000) 1.031 8.680 ( -1.581 0.000 0.000) 1.581 8.690 ( -2.079 0.000 0.000) 2.079 ======================= Grid point 2 (3/27) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -15.867 0.000 0.000) 15.867 0.551 ( 15.867 0.000 0.000) 15.867 0.633 ( -12.996 0.000 0.000) 12.996 0.633 ( 12.996 0.000 0.000) 12.996 0.868 ( -6.450 0.000 0.000) 6.450 0.868 ( 6.450 0.000 0.000) 6.450 0.943 ( -2.046 0.000 0.000) 2.046 0.943 ( 2.046 0.000 0.000) 2.046 0.990 ( -6.591 0.000 0.000) 6.591 0.990 ( 6.591 0.000 0.000) 6.591 1.051 ( -0.250 0.000 0.000) 0.250 1.051 ( 0.250 0.000 0.000) 0.250 1.100 ( -16.209 0.000 0.000) 16.209 1.100 ( 16.209 0.000 0.000) 16.209 1.154 ( -1.636 0.000 0.000) 1.636 1.154 ( 1.636 0.000 0.000) 1.636 1.188 ( -3.866 0.000 0.000) 3.866 1.188 ( 3.866 0.000 0.000) 3.866 1.267 ( -4.909 0.000 0.000) 4.909 1.267 ( 4.909 0.000 0.000) 4.909 1.277 ( -2.323 0.000 0.000) 2.323 1.277 ( 2.323 0.000 0.000) 2.323 1.281 ( -0.836 0.000 0.000) 0.836 1.281 ( 0.836 0.000 0.000) 0.836 1.304 ( -0.890 0.000 0.000) 0.890 1.304 ( 0.890 0.000 0.000) 0.890 1.396 ( -5.481 0.000 0.000) 5.481 1.396 ( 5.481 0.000 0.000) 5.481 1.425 ( -2.508 0.000 0.000) 2.508 1.425 ( 2.508 0.000 0.000) 2.508 1.457 ( -2.431 0.000 0.000) 2.431 1.457 ( 2.431 0.000 0.000) 2.431 1.500 ( -3.735 0.000 0.000) 3.735 1.500 ( 3.735 0.000 0.000) 3.735 1.520 ( -0.697 0.000 0.000) 0.697 1.520 ( 0.697 0.000 0.000) 0.697 1.528 ( -2.427 0.000 0.000) 2.427 1.528 ( 2.427 0.000 0.000) 2.427 1.606 ( -0.459 0.000 0.000) 0.459 1.606 ( 0.459 0.000 0.000) 0.459 1.608 ( -2.205 0.000 0.000) 2.205 1.608 ( 2.205 0.000 0.000) 2.205 1.675 ( -1.653 0.000 0.000) 1.653 1.675 ( 1.653 0.000 0.000) 1.653 1.714 ( -1.300 0.000 0.000) 1.300 1.714 ( 1.300 0.000 0.000) 1.300 1.752 ( -0.412 0.000 0.000) 0.412 1.752 ( 0.412 0.000 0.000) 0.412 1.756 ( -0.490 0.000 0.000) 0.490 1.756 ( 0.490 0.000 0.000) 0.490 1.830 ( -1.258 0.000 0.000) 1.258 1.830 ( 1.258 0.000 0.000) 1.258 1.906 ( -4.459 0.000 0.000) 4.459 1.906 ( 4.459 0.000 0.000) 4.459 1.932 ( -1.411 0.000 0.000) 1.411 1.932 ( 1.411 0.000 0.000) 1.411 1.976 ( -4.118 0.000 0.000) 4.118 1.976 ( 4.118 0.000 0.000) 4.118 2.015 ( -0.684 0.000 0.000) 0.684 2.015 ( 0.684 0.000 0.000) 0.684 2.034 ( -0.102 0.000 0.000) 0.102 2.034 ( 0.102 0.000 0.000) 0.102 2.131 ( -2.452 0.000 0.000) 2.452 2.131 ( 2.452 0.000 0.000) 2.452 2.174 ( -3.556 0.000 0.000) 3.556 2.174 ( 3.556 0.000 0.000) 3.556 2.196 ( -1.356 0.000 0.000) 1.356 2.196 ( 1.356 0.000 0.000) 1.356 2.250 ( -3.019 0.000 0.000) 3.019 2.250 ( 3.019 0.000 0.000) 3.019 2.340 ( -3.642 0.000 0.000) 3.642 2.340 ( 3.642 0.000 0.000) 3.642 2.430 ( -1.739 0.000 0.000) 1.739 2.430 ( 1.739 0.000 0.000) 1.739 2.474 ( -2.558 0.000 0.000) 2.558 2.474 ( 2.558 0.000 0.000) 2.558 2.578 ( -0.104 0.000 0.000) 0.104 2.578 ( 0.104 0.000 0.000) 0.104 2.585 ( -2.273 0.000 0.000) 2.273 2.585 ( 2.273 0.000 0.000) 2.273 2.655 ( -3.539 0.000 0.000) 3.539 2.655 ( 3.539 0.000 0.000) 3.539 2.692 ( -0.452 0.000 0.000) 0.452 2.692 ( 0.452 0.000 0.000) 0.452 2.710 ( -0.564 0.000 0.000) 0.564 2.710 ( 0.564 0.000 0.000) 0.564 2.774 ( -0.382 0.000 0.000) 0.382 2.774 ( 0.382 0.000 0.000) 0.382 2.817 ( -3.885 0.000 0.000) 3.885 2.817 ( 3.885 0.000 0.000) 3.885 2.878 ( -0.673 0.000 0.000) 0.673 2.878 ( 0.673 0.000 0.000) 0.673 2.904 ( -1.574 0.000 0.000) 1.574 2.904 ( 1.574 0.000 0.000) 1.574 2.932 ( -1.315 0.000 0.000) 1.315 2.932 ( 1.315 0.000 0.000) 1.315 2.942 ( -0.292 0.000 0.000) 0.292 2.942 ( 0.292 0.000 0.000) 0.292 3.060 ( -1.251 0.000 0.000) 1.251 3.060 ( 1.251 0.000 0.000) 1.251 3.068 ( -0.398 0.000 0.000) 0.398 3.068 ( 0.398 0.000 0.000) 0.398 3.153 ( -2.434 0.000 0.000) 2.434 3.153 ( 2.434 0.000 0.000) 2.434 3.154 ( -1.766 0.000 0.000) 1.766 3.154 ( 1.766 0.000 0.000) 1.766 3.186 ( -1.318 0.000 0.000) 1.318 3.186 ( 1.318 0.000 0.000) 1.318 3.201 ( -0.927 0.000 0.000) 0.927 3.201 ( 0.927 0.000 0.000) 0.927 3.236 ( -1.031 0.000 0.000) 1.031 3.236 ( 1.031 0.000 0.000) 1.031 3.289 ( -3.460 0.000 0.000) 3.460 3.289 ( 3.460 0.000 0.000) 3.460 3.291 ( -3.726 0.000 0.000) 3.726 3.291 ( 3.726 0.000 0.000) 3.726 3.365 ( -4.570 0.000 0.000) 4.570 3.365 ( 4.570 0.000 0.000) 4.570 3.402 ( -2.233 0.000 0.000) 2.233 3.402 ( 2.233 0.000 0.000) 2.233 3.423 ( -0.090 0.000 0.000) 0.090 3.423 ( 0.090 0.000 0.000) 0.090 3.430 ( -3.298 0.000 0.000) 3.298 3.430 ( 3.298 0.000 0.000) 3.298 3.448 ( -0.473 0.000 0.000) 0.473 3.448 ( 0.473 0.000 0.000) 0.473 3.485 ( -1.716 0.000 0.000) 1.716 3.485 ( 1.716 0.000 0.000) 1.716 3.539 ( -0.999 0.000 0.000) 0.999 3.539 ( 0.999 0.000 0.000) 0.999 3.559 ( -0.214 0.000 0.000) 0.214 3.559 ( 0.214 0.000 0.000) 0.214 3.574 ( -1.673 0.000 0.000) 1.673 3.574 ( 1.673 0.000 0.000) 1.673 3.588 ( -3.105 0.000 0.000) 3.105 3.588 ( 3.105 0.000 0.000) 3.105 3.718 ( -1.265 0.000 0.000) 1.265 3.718 ( 1.265 0.000 0.000) 1.265 3.756 ( -1.529 0.000 0.000) 1.529 3.756 ( 1.529 0.000 0.000) 1.529 3.781 ( -1.068 0.000 0.000) 1.068 3.781 ( 1.068 0.000 0.000) 1.068 3.792 ( -1.240 0.000 0.000) 1.240 3.792 ( 1.240 0.000 0.000) 1.240 3.868 ( -0.427 0.000 0.000) 0.427 3.868 ( 0.427 0.000 0.000) 0.427 3.930 ( -2.244 0.000 0.000) 2.244 3.930 ( 2.244 0.000 0.000) 2.244 3.944 ( -0.432 0.000 0.000) 0.432 3.944 ( 0.432 0.000 0.000) 0.432 3.952 ( -1.009 0.000 0.000) 1.009 3.952 ( 1.009 0.000 0.000) 1.009 3.999 ( -2.911 0.000 0.000) 2.911 3.999 ( 2.911 0.000 0.000) 2.911 4.073 ( -1.348 0.000 0.000) 1.348 4.073 ( 1.348 0.000 0.000) 1.348 4.097 ( -0.700 0.000 0.000) 0.700 4.097 ( 0.700 0.000 0.000) 0.700 4.123 ( -1.426 0.000 0.000) 1.426 4.123 ( 1.426 0.000 0.000) 1.426 4.162 ( -3.407 0.000 0.000) 3.407 4.162 ( 3.407 0.000 0.000) 3.407 4.197 ( -2.683 0.000 0.000) 2.683 4.197 ( 2.683 0.000 0.000) 2.683 4.240 ( -0.489 0.000 0.000) 0.489 4.240 ( 0.489 0.000 0.000) 0.489 4.258 ( -0.766 0.000 0.000) 0.766 4.258 ( 0.766 0.000 0.000) 0.766 4.269 ( -0.962 0.000 0.000) 0.962 4.269 ( 0.962 0.000 0.000) 0.962 4.305 ( -0.790 0.000 0.000) 0.790 4.305 ( 0.790 0.000 0.000) 0.790 4.348 ( -0.230 0.000 0.000) 0.230 4.348 ( 0.230 0.000 0.000) 0.230 4.426 ( -0.155 0.000 0.000) 0.155 4.426 ( 0.155 0.000 0.000) 0.155 4.480 ( -1.349 0.000 0.000) 1.349 4.480 ( 1.349 0.000 0.000) 1.349 4.544 ( -0.124 0.000 0.000) 0.124 4.544 ( 0.124 0.000 0.000) 0.124 4.555 ( -0.998 0.000 0.000) 0.998 4.555 ( 0.998 0.000 0.000) 0.998 4.572 ( -1.674 0.000 0.000) 1.674 4.572 ( 1.674 0.000 0.000) 1.674 4.884 ( -1.935 0.000 0.000) 1.935 4.884 ( 1.935 0.000 0.000) 1.935 4.890 ( -0.982 0.000 0.000) 0.982 4.890 ( 0.982 0.000 0.000) 0.982 4.910 ( -2.054 0.000 0.000) 2.054 4.910 ( 2.054 0.000 0.000) 2.054 4.953 ( -2.385 0.000 0.000) 2.385 4.953 ( 2.385 0.000 0.000) 2.385 5.547 ( -0.689 0.000 0.000) 0.689 5.547 ( 0.689 0.000 0.000) 0.689 5.553 ( -0.487 0.000 0.000) 0.487 5.553 ( 0.487 0.000 0.000) 0.487 7.405 ( -1.349 0.000 0.000) 1.349 7.405 ( 1.349 0.000 0.000) 1.349 7.444 ( -0.844 0.000 0.000) 0.844 7.444 ( 0.844 0.000 0.000) 0.844 7.643 ( -1.862 0.000 0.000) 1.862 7.643 ( 1.862 0.000 0.000) 1.862 7.671 ( -0.382 0.000 0.000) 0.382 7.671 ( 0.382 0.000 0.000) 0.382 7.721 ( -1.841 0.000 0.000) 1.841 7.721 ( 1.841 0.000 0.000) 1.841 7.775 ( -2.679 0.000 0.000) 2.679 7.775 ( 2.679 0.000 0.000) 2.679 7.792 ( -2.287 0.000 0.000) 2.287 7.792 ( 2.287 0.000 0.000) 2.287 7.904 ( -0.341 0.000 0.000) 0.341 7.904 ( 0.341 0.000 0.000) 0.341 7.941 ( -2.123 0.000 0.000) 2.123 7.941 ( 2.123 0.000 0.000) 2.123 7.978 ( -1.093 0.000 0.000) 1.093 7.978 ( 1.093 0.000 0.000) 1.093 8.048 ( -0.265 0.000 0.000) 0.265 8.048 ( 0.265 0.000 0.000) 0.265 8.094 ( -1.458 0.000 0.000) 1.458 8.094 ( 1.458 0.000 0.000) 1.458 8.209 ( -0.050 0.000 0.000) 0.050 8.209 ( 0.050 0.000 0.000) 0.050 8.393 ( -4.722 0.000 0.000) 4.722 8.393 ( 4.722 0.000 0.000) 4.722 8.626 ( -3.581 0.000 0.000) 3.581 8.626 ( 3.581 0.000 0.000) 3.581 8.650 ( -1.738 0.000 0.000) 1.738 8.650 ( 1.738 0.000 0.000) 1.738 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 0.000 14.896 0.000) 14.896 0.337 ( 0.000 16.277 0.000) 16.277 0.603 ( 0.000 26.830 0.000) 26.830 0.768 ( 0.000 3.430 0.000) 3.430 0.788 ( 0.000 0.554 0.000) 0.554 0.859 ( 0.000 -5.054 0.000) 5.054 0.875 ( 0.000 -11.579 0.000) 11.579 0.916 ( 0.000 2.914 0.000) 2.914 0.929 ( 0.000 5.861 0.000) 5.861 0.996 ( 0.000 3.733 0.000) 3.733 1.017 ( 0.000 0.541 0.000) 0.541 1.044 ( 0.000 -0.915 0.000) 0.915 1.055 ( 0.000 0.207 0.000) 0.207 1.159 ( 0.000 -0.862 0.000) 0.862 1.161 ( 0.000 -0.194 0.000) 0.194 1.193 ( 0.000 -0.124 0.000) 0.124 1.206 ( 0.000 -0.512 0.000) 0.512 1.223 ( 0.000 -1.566 0.000) 1.566 1.241 ( 0.000 -1.782 0.000) 1.782 1.268 ( 0.000 -2.074 0.000) 2.074 1.290 ( 0.000 -2.538 0.000) 2.538 1.294 ( 0.000 1.291 0.000) 1.291 1.302 ( 0.000 -0.594 0.000) 0.594 1.315 ( 0.000 -6.797 0.000) 6.797 1.363 ( 0.000 3.938 0.000) 3.938 1.369 ( 0.000 0.762 0.000) 0.762 1.372 ( 0.000 3.380 0.000) 3.380 1.382 ( 0.000 1.332 0.000) 1.332 1.412 ( 0.000 -0.565 0.000) 0.565 1.424 ( 0.000 -1.836 0.000) 1.836 1.439 ( 0.000 2.611 0.000) 2.611 1.442 ( 0.000 -1.415 0.000) 1.415 1.486 ( 0.000 -3.090 0.000) 3.090 1.493 ( 0.000 -0.828 0.000) 0.828 1.495 ( 0.000 -7.467 0.000) 7.467 1.501 ( 0.000 -2.751 0.000) 2.751 1.557 ( 0.000 0.773 0.000) 0.773 1.573 ( 0.000 1.702 0.000) 1.702 1.581 ( 0.000 1.199 0.000) 1.199 1.587 ( 0.000 -4.618 0.000) 4.618 1.668 ( 0.000 1.094 0.000) 1.094 1.677 ( 0.000 -3.044 0.000) 3.044 1.681 ( 0.000 0.497 0.000) 0.497 1.699 ( 0.000 -1.413 0.000) 1.413 1.699 ( 0.000 1.932 0.000) 1.932 1.724 ( 0.000 -1.725 0.000) 1.725 1.776 ( 0.000 3.187 0.000) 3.187 1.799 ( 0.000 1.124 0.000) 1.124 1.801 ( 0.000 5.740 0.000) 5.740 1.822 ( 0.000 0.322 0.000) 0.322 1.824 ( 0.000 4.611 0.000) 4.611 1.833 ( 0.000 -1.023 0.000) 1.023 1.890 ( 0.000 2.331 0.000) 2.331 1.905 ( 0.000 -0.042 0.000) 0.042 1.940 ( 0.000 0.423 0.000) 0.423 1.947 ( 0.000 -2.959 0.000) 2.959 1.974 ( 0.000 1.604 0.000) 1.604 2.035 ( 0.000 -2.602 0.000) 2.602 2.048 ( 0.000 1.230 0.000) 1.230 2.048 ( 0.000 0.291 0.000) 0.291 2.078 ( 0.000 -0.863 0.000) 0.863 2.091 ( 0.000 -2.750 0.000) 2.750 2.110 ( 0.000 -1.422 0.000) 1.422 2.115 ( 0.000 -1.101 0.000) 1.101 2.132 ( 0.000 -0.876 0.000) 0.876 2.151 ( 0.000 -0.113 0.000) 0.113 2.173 ( 0.000 2.426 0.000) 2.426 2.201 ( 0.000 1.407 0.000) 1.407 2.249 ( 0.000 -0.076 0.000) 0.076 2.267 ( 0.000 -1.521 0.000) 1.521 2.324 ( 0.000 0.157 0.000) 0.157 2.348 ( 0.000 -1.761 0.000) 1.761 2.390 ( 0.000 3.914 0.000) 3.914 2.403 ( 0.000 2.317 0.000) 2.317 2.501 ( 0.000 -0.883 0.000) 0.883 2.506 ( 0.000 -0.442 0.000) 0.442 2.528 ( 0.000 1.584 0.000) 1.584 2.552 ( 0.000 5.135 0.000) 5.135 2.559 ( 0.000 0.217 0.000) 0.217 2.562 ( 0.000 1.542 0.000) 1.542 2.630 ( 0.000 3.344 0.000) 3.344 2.651 ( 0.000 -0.418 0.000) 0.418 2.709 ( 0.000 1.599 0.000) 1.599 2.726 ( 0.000 1.337 0.000) 1.337 2.740 ( 0.000 -5.405 0.000) 5.405 2.769 ( 0.000 4.528 0.000) 4.528 2.770 ( 0.000 -2.369 0.000) 2.369 2.778 ( 0.000 0.180 0.000) 0.180 2.790 ( 0.000 -2.959 0.000) 2.959 2.813 ( 0.000 -3.605 0.000) 3.605 2.854 ( 0.000 0.811 0.000) 0.811 2.891 ( 0.000 -3.288 0.000) 3.288 2.921 ( 0.000 -0.294 0.000) 0.294 2.930 ( 0.000 1.259 0.000) 1.259 2.945 ( 0.000 1.132 0.000) 1.132 2.956 ( 0.000 -0.675 0.000) 0.675 2.964 ( 0.000 0.088 0.000) 0.088 2.992 ( 0.000 0.075 0.000) 0.075 2.995 ( 0.000 -0.791 0.000) 0.791 3.038 ( 0.000 -1.607 0.000) 1.607 3.051 ( 0.000 -0.046 0.000) 0.046 3.056 ( 0.000 -4.619 0.000) 4.619 3.091 ( 0.000 0.587 0.000) 0.587 3.119 ( 0.000 -4.460 0.000) 4.460 3.119 ( 0.000 -0.351 0.000) 0.351 3.128 ( 0.000 1.287 0.000) 1.287 3.161 ( 0.000 -0.265 0.000) 0.265 3.170 ( 0.000 -1.345 0.000) 1.345 3.209 ( 0.000 -2.985 0.000) 2.985 3.222 ( 0.000 0.973 0.000) 0.973 3.233 ( 0.000 -2.879 0.000) 2.879 3.249 ( 0.000 -4.425 0.000) 4.425 3.257 ( 0.000 -0.766 0.000) 0.766 3.266 ( 0.000 1.920 0.000) 1.920 3.284 ( 0.000 -3.760 0.000) 3.760 3.312 ( 0.000 -2.598 0.000) 2.598 3.333 ( 0.000 2.284 0.000) 2.284 3.348 ( 0.000 -0.871 0.000) 0.871 3.367 ( 0.000 1.768 0.000) 1.768 3.377 ( 0.000 -1.431 0.000) 1.431 3.394 ( 0.000 -4.670 0.000) 4.670 3.398 ( 0.000 -0.432 0.000) 0.432 3.410 ( 0.000 1.335 0.000) 1.335 3.433 ( 0.000 0.828 0.000) 0.828 3.448 ( 0.000 1.489 0.000) 1.489 3.464 ( 0.000 2.350 0.000) 2.350 3.485 ( 0.000 -0.248 0.000) 0.248 3.526 ( 0.000 4.211 0.000) 4.211 3.540 ( 0.000 1.216 0.000) 1.216 3.561 ( 0.000 2.022 0.000) 2.022 3.579 ( 0.000 2.568 0.000) 2.568 3.589 ( 0.000 0.943 0.000) 0.943 3.600 ( 0.000 2.764 0.000) 2.764 3.627 ( 0.000 -0.813 0.000) 0.813 3.658 ( 0.000 -0.924 0.000) 0.924 3.662 ( 0.000 1.710 0.000) 1.710 3.684 ( 0.000 1.680 0.000) 1.680 3.689 ( 0.000 -2.756 0.000) 2.756 3.712 ( 0.000 -2.303 0.000) 2.303 3.736 ( 0.000 -0.125 0.000) 0.125 3.762 ( 0.000 -1.156 0.000) 1.156 3.773 ( 0.000 0.793 0.000) 0.793 3.779 ( 0.000 -0.023 0.000) 0.023 3.808 ( 0.000 -4.080 0.000) 4.080 3.871 ( 0.000 0.331 0.000) 0.331 3.875 ( 0.000 0.473 0.000) 0.473 3.910 ( 0.000 2.349 0.000) 2.349 3.911 ( 0.000 0.035 0.000) 0.035 3.948 ( 0.000 0.997 0.000) 0.997 3.963 ( 0.000 -0.156 0.000) 0.156 3.975 ( 0.000 2.340 0.000) 2.340 4.000 ( 0.000 -0.066 0.000) 0.066 4.000 ( 0.000 2.092 0.000) 2.092 4.004 ( 0.000 2.174 0.000) 2.174 4.066 ( 0.000 0.215 0.000) 0.215 4.071 ( 0.000 2.240 0.000) 2.240 4.097 ( 0.000 1.019 0.000) 1.019 4.116 ( 0.000 -0.957 0.000) 0.957 4.119 ( 0.000 0.234 0.000) 0.234 4.127 ( 0.000 0.469 0.000) 0.469 4.202 ( 0.000 1.506 0.000) 1.506 4.209 ( 0.000 -0.399 0.000) 0.399 4.218 ( 0.000 -0.286 0.000) 0.286 4.222 ( 0.000 3.303 0.000) 3.303 4.225 ( 0.000 1.140 0.000) 1.140 4.256 ( 0.000 -0.374 0.000) 0.374 4.265 ( 0.000 -0.026 0.000) 0.026 4.275 ( 0.000 -0.316 0.000) 0.316 4.305 ( 0.000 0.075 0.000) 0.075 4.311 ( 0.000 0.442 0.000) 0.442 4.312 ( 0.000 2.006 0.000) 2.006 4.320 ( 0.000 0.092 0.000) 0.092 4.327 ( 0.000 -0.536 0.000) 0.536 4.363 ( 0.000 1.358 0.000) 1.358 4.385 ( 0.000 0.702 0.000) 0.702 4.411 ( 0.000 -0.404 0.000) 0.404 4.436 ( 0.000 -0.655 0.000) 0.655 4.461 ( 0.000 -0.867 0.000) 0.867 4.488 ( 0.000 -3.366 0.000) 3.366 4.488 ( 0.000 -2.560 0.000) 2.560 4.542 ( 0.000 -0.254 0.000) 0.254 4.546 ( 0.000 -1.482 0.000) 1.482 4.554 ( 0.000 -1.874 0.000) 1.874 4.590 ( 0.000 -2.078 0.000) 2.078 4.840 ( 0.000 0.432 0.000) 0.432 4.857 ( 0.000 0.338 0.000) 0.338 4.858 ( 0.000 -0.190 0.000) 0.190 4.879 ( 0.000 -0.473 0.000) 0.473 4.909 ( 0.000 -0.046 0.000) 0.046 4.914 ( 0.000 -0.330 0.000) 0.330 5.003 ( 0.000 -0.217 0.000) 0.217 5.005 ( 0.000 -0.294 0.000) 0.294 5.531 ( 0.000 0.638 0.000) 0.638 5.541 ( 0.000 0.222 0.000) 0.222 5.564 ( 0.000 0.373 0.000) 0.373 5.568 ( 0.000 0.194 0.000) 0.194 7.379 ( 0.000 0.564 0.000) 0.564 7.407 ( 0.000 -0.483 0.000) 0.483 7.446 ( 0.000 -0.277 0.000) 0.277 7.460 ( 0.000 -1.008 0.000) 1.008 7.597 ( 0.000 0.355 0.000) 0.355 7.616 ( 0.000 -0.475 0.000) 0.475 7.687 ( 0.000 0.429 0.000) 0.429 7.698 ( 0.000 0.482 0.000) 0.482 7.710 ( 0.000 -0.627 0.000) 0.627 7.717 ( 0.000 0.222 0.000) 0.222 7.793 ( 0.000 1.314 0.000) 1.314 7.795 ( 0.000 4.081 0.000) 4.081 7.804 ( 0.000 1.709 0.000) 1.709 7.813 ( 0.000 1.053 0.000) 1.053 7.839 ( 0.000 -1.205 0.000) 1.205 7.856 ( 0.000 -1.028 0.000) 1.028 7.883 ( 0.000 -0.495 0.000) 0.495 7.895 ( 0.000 1.341 0.000) 1.341 7.953 ( 0.000 -0.955 0.000) 0.955 7.982 ( 0.000 -3.008 0.000) 3.008 8.067 ( 0.000 0.648 0.000) 0.648 8.070 ( 0.000 0.081 0.000) 0.081 8.084 ( 0.000 0.629 0.000) 0.629 8.116 ( 0.000 -0.719 0.000) 0.719 8.275 ( 0.000 -0.035 0.000) 0.035 8.305 ( 0.000 -0.769 0.000) 0.769 8.483 ( 0.000 0.304 0.000) 0.304 8.519 ( 0.000 -1.085 0.000) 1.085 8.524 ( 0.000 -0.019 0.000) 0.019 8.534 ( 0.000 -0.351 0.000) 0.351 8.695 ( 0.000 -0.068 0.000) 0.068 8.706 ( 0.000 -0.484 0.000) 0.484 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 11.535 9.339 0.000) 14.842 0.495 ( 8.244 14.171 0.000) 16.395 0.762 ( 13.822 14.150 0.000) 19.781 0.798 ( 3.217 3.217 0.000) 4.549 0.843 ( 3.231 3.485 0.000) 4.753 0.868 ( -5.172 -2.352 0.000) 5.681 0.899 ( 0.154 2.863 0.000) 2.867 0.924 ( -1.765 -5.782 0.000) 6.046 0.935 ( 5.271 -5.105 0.000) 7.338 0.954 ( -1.696 5.131 0.000) 5.404 1.003 ( -4.031 -1.608 0.000) 4.340 1.018 ( 2.781 0.420 0.000) 2.813 1.045 ( 2.096 1.014 0.000) 2.329 1.132 ( -3.025 -2.251 0.000) 3.771 1.148 ( -0.212 -0.186 0.000) 0.282 1.161 ( -1.452 -0.986 0.000) 1.755 1.180 ( -0.722 0.938 0.000) 1.183 1.189 ( -2.673 -2.765 0.000) 3.846 1.253 ( -0.172 -1.028 0.000) 1.042 1.274 ( -0.047 -0.829 0.000) 0.830 1.279 ( -3.909 -0.467 0.000) 3.936 1.287 ( 0.604 -1.650 0.000) 1.757 1.291 ( -1.322 -2.450 0.000) 2.784 1.315 ( -1.776 -2.652 0.000) 3.192 1.338 ( 3.690 2.417 0.000) 4.411 1.356 ( 1.922 1.649 0.000) 2.532 1.358 ( -3.118 1.740 0.000) 3.571 1.377 ( 0.802 -1.455 0.000) 1.662 1.406 ( -1.642 -2.197 0.000) 2.743 1.421 ( -2.752 2.501 0.000) 3.718 1.437 ( 0.905 0.234 0.000) 0.935 1.458 ( -1.114 -0.897 0.000) 1.430 1.482 ( 1.623 -1.897 0.000) 2.496 1.493 ( 0.666 -2.041 0.000) 2.147 1.532 ( 1.036 -0.955 0.000) 1.409 1.533 ( -0.296 1.188 0.000) 1.224 1.560 ( 0.679 -0.447 0.000) 0.813 1.599 ( 0.662 -3.291 0.000) 3.357 1.607 ( -4.285 1.345 0.000) 4.491 1.613 ( 3.332 -0.357 0.000) 3.351 1.641 ( -0.641 -0.645 0.000) 0.909 1.660 ( -1.271 2.448 0.000) 2.758 1.670 ( -1.766 -0.432 0.000) 1.818 1.686 ( 2.955 -0.137 0.000) 2.958 1.693 ( 0.633 -1.108 0.000) 1.276 1.726 ( 1.079 0.653 0.000) 1.261 1.735 ( -3.872 2.306 0.000) 4.507 1.767 ( -0.092 0.036 0.000) 0.099 1.771 ( -3.060 -0.420 0.000) 3.089 1.811 ( -0.514 2.080 0.000) 2.143 1.825 ( -0.001 1.715 0.000) 1.715 1.848 ( -0.439 2.811 0.000) 2.845 1.854 ( -1.730 1.077 0.000) 2.038 1.916 ( 0.280 -1.379 0.000) 1.407 1.923 ( -0.601 -0.730 0.000) 0.946 1.962 ( -1.779 4.278 0.000) 4.633 1.964 ( -0.776 -2.853 0.000) 2.956 2.021 ( -0.718 2.567 0.000) 2.665 2.035 ( -0.821 0.537 0.000) 0.981 2.062 ( -1.062 -0.293 0.000) 1.101 2.072 ( 2.143 -0.084 0.000) 2.144 2.083 ( 0.170 1.578 0.000) 1.587 2.099 ( -1.642 -1.591 0.000) 2.286 2.132 ( -3.552 1.385 0.000) 3.813 2.140 ( 2.357 -1.413 0.000) 2.748 2.152 ( 2.891 -3.346 0.000) 4.422 2.181 ( 1.267 -1.884 0.000) 2.270 2.193 ( 1.151 -1.208 0.000) 1.669 2.227 ( -1.484 0.039 0.000) 1.484 2.267 ( -0.828 -1.953 0.000) 2.121 2.272 ( -4.369 0.163 0.000) 4.372 2.354 ( -0.785 -2.284 0.000) 2.416 2.397 ( 0.380 2.111 0.000) 2.145 2.428 ( 2.894 2.713 0.000) 3.966 2.478 ( -1.970 1.438 0.000) 2.439 2.494 ( 0.658 -1.576 0.000) 1.708 2.545 ( 1.439 1.915 0.000) 2.396 2.582 ( 2.094 3.354 0.000) 3.954 2.585 ( 2.228 2.384 0.000) 3.263 2.610 ( 1.752 0.693 0.000) 1.884 2.653 ( 3.226 0.264 0.000) 3.236 2.664 ( -0.128 -0.815 0.000) 0.825 2.681 ( -1.808 1.978 0.000) 2.680 2.718 ( -2.314 -0.787 0.000) 2.445 2.734 ( -1.012 -3.197 0.000) 3.354 2.735 ( -0.767 0.355 0.000) 0.845 2.759 ( -1.457 0.277 0.000) 1.483 2.771 ( -1.769 -2.169 0.000) 2.799 2.795 ( 0.430 1.304 0.000) 1.373 2.806 ( 1.522 -2.867 0.000) 3.245 2.855 ( -0.069 -0.987 0.000) 0.989 2.886 ( -0.936 -2.512 0.000) 2.681 2.896 ( -0.331 0.690 0.000) 0.766 2.939 ( -0.583 1.778 0.000) 1.872 2.949 ( -0.300 0.982 0.000) 1.027 2.956 ( -0.062 1.125 0.000) 1.127 2.959 ( -2.053 -0.556 0.000) 2.127 3.002 ( 2.145 -2.576 0.000) 3.352 3.005 ( -1.656 0.759 0.000) 1.821 3.030 ( -1.504 -0.537 0.000) 1.597 3.058 ( 3.545 0.094 0.000) 3.546 3.077 ( 1.066 -3.937 0.000) 4.079 3.094 ( 0.677 1.492 0.000) 1.639 3.123 ( 1.576 -1.967 0.000) 2.521 3.132 ( 0.478 -1.101 0.000) 1.201 3.147 ( 0.029 0.917 0.000) 0.917 3.148 ( 0.382 -0.976 0.000) 1.049 3.169 ( 0.039 -2.351 0.000) 2.351 3.190 ( 0.508 -1.445 0.000) 1.532 3.206 ( -1.268 1.515 0.000) 1.975 3.238 ( 1.032 -1.655 0.000) 1.950 3.244 ( -0.498 -1.663 0.000) 1.736 3.251 ( -1.168 -1.678 0.000) 2.045 3.282 ( 2.207 1.170 0.000) 2.498 3.296 ( -1.424 -1.850 0.000) 2.335 3.297 ( 0.086 -2.709 0.000) 2.711 3.321 ( -2.202 -1.819 0.000) 2.856 3.351 ( -2.667 -1.901 0.000) 3.275 3.373 ( 0.371 -1.399 0.000) 1.448 3.374 ( 1.060 -1.766 0.000) 2.060 3.387 ( -0.202 1.127 0.000) 1.145 3.398 ( -0.954 0.403 0.000) 1.036 3.426 ( 2.904 -0.285 0.000) 2.918 3.434 ( 0.213 0.145 0.000) 0.257 3.463 ( 2.191 -0.362 0.000) 2.221 3.484 ( -0.426 -0.860 0.000) 0.959 3.484 ( 1.442 -0.347 0.000) 1.483 3.507 ( -0.644 3.300 0.000) 3.362 3.521 ( -1.931 1.071 0.000) 2.208 3.543 ( -1.774 1.884 0.000) 2.588 3.595 ( -0.224 1.547 0.000) 1.563 3.598 ( 2.019 3.086 0.000) 3.688 3.611 ( -0.328 0.641 0.000) 0.720 3.619 ( -2.059 2.999 0.000) 3.638 3.628 ( 0.151 4.296 0.000) 4.299 3.660 ( -0.125 1.365 0.000) 1.370 3.694 ( 1.619 0.192 0.000) 1.631 3.701 ( 1.182 -2.630 0.000) 2.884 3.705 ( -0.098 -1.183 0.000) 1.187 3.739 ( -0.239 -0.564 0.000) 0.613 3.765 ( 0.451 -0.774 0.000) 0.895 3.772 ( -0.699 -0.791 0.000) 1.055 3.798 ( -1.063 -2.272 0.000) 2.509 3.808 ( 1.195 -0.667 0.000) 1.369 3.845 ( -1.004 0.456 0.000) 1.103 3.865 ( -0.004 0.612 0.000) 0.612 3.921 ( -0.763 -0.706 0.000) 1.039 3.924 ( 0.512 -1.219 0.000) 1.322 3.942 ( 1.357 2.541 0.000) 2.881 3.971 ( 0.194 1.124 0.000) 1.141 3.979 ( 1.267 1.668 0.000) 2.094 3.986 ( -0.864 1.907 0.000) 2.094 4.001 ( -0.735 1.913 0.000) 2.050 4.046 ( 3.158 0.111 0.000) 3.160 4.068 ( -1.314 1.451 0.000) 1.958 4.082 ( 0.799 2.005 0.000) 2.158 4.084 ( -0.313 -0.233 0.000) 0.390 4.110 ( -1.200 0.878 0.000) 1.487 4.111 ( 1.621 0.940 0.000) 1.874 4.125 ( 0.619 -0.903 0.000) 1.095 4.174 ( -2.468 1.417 0.000) 2.845 4.184 ( -1.225 2.560 0.000) 2.838 4.222 ( 0.439 1.004 0.000) 1.096 4.238 ( -1.361 -0.597 0.000) 1.487 4.244 ( 0.410 1.098 0.000) 1.172 4.246 ( -0.114 -0.528 0.000) 0.540 4.252 ( -0.005 0.653 0.000) 0.653 4.267 ( -0.479 0.264 0.000) 0.547 4.288 ( -0.406 1.653 0.000) 1.702 4.300 ( -0.671 0.489 0.000) 0.830 4.302 ( -0.584 0.998 0.000) 1.156 4.322 ( -0.177 -0.209 0.000) 0.274 4.337 ( 0.982 0.902 0.000) 1.333 4.367 ( 0.365 2.576 0.000) 2.602 4.397 ( 0.857 -1.413 0.000) 1.653 4.411 ( -0.117 -0.657 0.000) 0.668 4.437 ( -0.152 -2.652 0.000) 2.656 4.473 ( -0.945 -3.029 0.000) 3.173 4.501 ( 0.772 -2.890 0.000) 2.992 4.503 ( 1.842 -2.183 0.000) 2.857 4.543 ( -0.006 -0.408 0.000) 0.408 4.546 ( -0.070 -2.499 0.000) 2.500 4.548 ( -0.535 -1.607 0.000) 1.694 4.576 ( -1.367 -1.552 0.000) 2.069 4.850 ( 1.015 0.123 0.000) 1.022 4.866 ( 0.821 -0.374 0.000) 0.902 4.879 ( 1.946 0.650 0.000) 2.052 4.903 ( -0.760 -0.260 0.000) 0.803 4.903 ( 2.106 -0.343 0.000) 2.133 4.905 ( -0.839 -0.371 0.000) 0.918 4.974 ( -2.180 0.790 0.000) 2.319 4.992 ( -1.485 -0.270 0.000) 1.509 5.539 ( 0.640 0.509 0.000) 0.818 5.546 ( 0.491 0.225 0.000) 0.540 5.562 ( -0.272 0.367 0.000) 0.457 5.565 ( -0.321 0.220 0.000) 0.389 7.389 ( 0.606 0.160 0.000) 0.626 7.414 ( 0.743 -0.704 0.000) 1.024 7.434 ( -1.252 -0.217 0.000) 1.270 7.449 ( -0.787 -0.837 0.000) 1.149 7.610 ( 1.290 0.270 0.000) 1.318 7.639 ( 1.204 -1.233 0.000) 1.723 7.674 ( -1.170 0.035 0.000) 1.170 7.687 ( -1.764 -0.333 0.000) 1.795 7.715 ( 1.390 0.869 0.000) 1.639 7.725 ( 1.999 0.941 0.000) 2.210 7.784 ( -1.521 1.747 0.000) 2.316 7.802 ( 0.660 3.887 0.000) 3.942 7.818 ( 0.194 1.473 0.000) 1.486 7.828 ( -1.494 -0.696 0.000) 1.649 7.848 ( 3.942 0.055 0.000) 3.942 7.893 ( 3.328 -1.046 0.000) 3.488 7.896 ( 1.655 0.992 0.000) 1.929 7.929 ( 2.051 -0.447 0.000) 2.099 7.964 ( -1.062 -1.210 0.000) 1.610 7.970 ( 1.007 -0.646 0.000) 1.197 8.059 ( -0.810 0.228 0.000) 0.841 8.072 ( 0.451 0.124 0.000) 0.468 8.072 ( -1.093 0.668 0.000) 1.281 8.108 ( -0.812 -0.913 0.000) 1.222 8.249 ( -2.025 0.605 0.000) 2.114 8.312 ( 1.157 -1.434 0.000) 1.843 8.335 ( -7.340 5.592 0.000) 9.227 8.471 ( -4.387 -1.781 0.000) 4.735 8.556 ( 2.773 0.063 0.000) 2.773 8.592 ( 2.396 -1.900 0.000) 3.058 8.677 ( -1.744 -0.206 0.000) 1.756 8.684 ( -2.081 -0.464 0.000) 2.132 ======================= Grid point 7 (6/27) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -8.074 8.859 0.000) 11.986 0.666 ( 8.074 8.859 0.000) 11.986 0.678 ( -8.570 5.058 0.000) 9.951 0.678 ( 8.570 5.058 0.000) 9.951 0.889 ( -3.185 1.356 0.000) 3.462 0.889 ( 3.185 1.356 0.000) 3.462 0.934 ( -1.893 -2.198 0.000) 2.901 0.934 ( 1.893 -2.198 0.000) 2.901 0.997 ( -0.759 -1.735 0.000) 1.894 0.997 ( 0.759 -1.735 0.000) 1.894 1.047 ( -3.040 -2.946 0.000) 4.233 1.047 ( 3.040 -2.946 0.000) 4.233 1.106 ( -4.025 -0.045 0.000) 4.025 1.106 ( 4.025 -0.045 0.000) 4.025 1.124 ( -9.757 1.007 0.000) 9.809 1.124 ( 9.757 1.007 0.000) 9.809 1.192 ( -4.250 1.074 0.000) 4.384 1.192 ( 4.250 1.074 0.000) 4.384 1.234 ( -7.043 1.264 0.000) 7.156 1.234 ( 7.043 1.264 0.000) 7.156 1.257 ( -1.778 -0.699 0.000) 1.911 1.257 ( 1.778 -0.699 0.000) 1.911 1.286 ( -1.071 -0.752 0.000) 1.308 1.286 ( 1.071 -0.752 0.000) 1.308 1.337 ( -2.514 -1.499 0.000) 2.927 1.337 ( 2.514 -1.499 0.000) 2.927 1.362 ( -2.772 1.321 0.000) 3.071 1.362 ( 2.772 1.321 0.000) 3.071 1.414 ( -2.719 -1.558 0.000) 3.133 1.414 ( 2.719 -1.558 0.000) 3.133 1.460 ( -4.338 -1.611 0.000) 4.627 1.460 ( 4.338 -1.611 0.000) 4.627 1.480 ( -2.791 0.381 0.000) 2.816 1.480 ( 2.791 0.381 0.000) 2.816 1.513 ( -2.784 1.753 0.000) 3.290 1.513 ( 2.784 1.753 0.000) 3.290 1.573 ( -2.607 -0.064 0.000) 2.608 1.573 ( 2.607 -0.064 0.000) 2.608 1.610 ( -1.043 0.673 0.000) 1.241 1.610 ( 1.043 0.673 0.000) 1.241 1.630 ( -0.901 -1.408 0.000) 1.672 1.630 ( 0.901 -1.408 0.000) 1.672 1.684 ( -2.014 1.067 0.000) 2.279 1.684 ( 2.014 1.067 0.000) 2.279 1.719 ( -1.990 2.746 0.000) 3.391 1.719 ( 1.990 2.746 0.000) 3.391 1.748 ( -1.286 1.005 0.000) 1.632 1.748 ( 1.286 1.005 0.000) 1.632 1.768 ( -2.785 -1.601 0.000) 3.212 1.768 ( 2.785 -1.601 0.000) 3.212 1.832 ( -0.759 1.837 0.000) 1.988 1.832 ( 0.759 1.837 0.000) 1.988 1.882 ( -3.437 -1.761 0.000) 3.862 1.882 ( 3.437 -1.761 0.000) 3.862 1.926 ( -1.631 -0.796 0.000) 1.815 1.926 ( 1.631 -0.796 0.000) 1.815 1.988 ( -3.225 1.600 0.000) 3.600 1.988 ( 3.225 1.600 0.000) 3.600 2.031 ( -1.430 1.698 0.000) 2.220 2.031 ( 1.430 1.698 0.000) 2.220 2.076 ( -0.761 2.425 0.000) 2.542 2.076 ( 0.761 2.425 0.000) 2.542 2.107 ( -0.835 -1.517 0.000) 1.731 2.107 ( 0.835 -1.517 0.000) 1.731 2.185 ( -2.037 0.876 0.000) 2.217 2.185 ( 2.037 0.876 0.000) 2.217 2.190 ( -1.009 -1.170 0.000) 1.545 2.190 ( 1.009 -1.170 0.000) 1.545 2.217 ( -2.072 -2.973 0.000) 3.623 2.217 ( 2.072 -2.973 0.000) 3.623 2.297 ( -4.390 -3.887 0.000) 5.864 2.297 ( 4.390 -3.887 0.000) 5.864 2.428 ( -2.186 1.616 0.000) 2.719 2.428 ( 2.186 1.616 0.000) 2.719 2.485 ( -1.852 0.198 0.000) 1.862 2.485 ( 1.852 0.198 0.000) 1.862 2.587 ( -2.099 1.391 0.000) 2.518 2.587 ( 2.099 1.391 0.000) 2.518 2.632 ( -2.122 1.415 0.000) 2.550 2.632 ( 2.122 1.415 0.000) 2.550 2.656 ( -2.399 -1.323 0.000) 2.740 2.656 ( 2.399 -1.323 0.000) 2.740 2.697 ( -1.141 1.141 0.000) 1.613 2.697 ( 1.141 1.141 0.000) 1.613 2.708 ( -1.533 0.830 0.000) 1.744 2.708 ( 1.533 0.830 0.000) 1.744 2.744 ( -0.446 -1.524 0.000) 1.588 2.744 ( 0.446 -1.524 0.000) 1.588 2.820 ( -0.666 -0.860 0.000) 1.088 2.820 ( 0.666 -0.860 0.000) 1.088 2.862 ( -0.893 -1.180 0.000) 1.479 2.862 ( 0.893 -1.180 0.000) 1.479 2.907 ( -1.368 0.765 0.000) 1.567 2.907 ( 1.368 0.765 0.000) 1.567 2.952 ( -0.830 1.943 0.000) 2.113 2.952 ( 0.830 1.943 0.000) 2.113 2.956 ( -0.743 1.818 0.000) 1.964 2.956 ( 0.743 1.818 0.000) 1.964 3.014 ( -0.117 -2.742 0.000) 2.745 3.014 ( 0.117 -2.742 0.000) 2.745 3.098 ( -0.437 -1.002 0.000) 1.094 3.098 ( 0.437 -1.002 0.000) 1.094 3.130 ( -1.598 -0.996 0.000) 1.883 3.130 ( 1.598 -0.996 0.000) 1.883 3.149 ( -0.705 -0.756 0.000) 1.033 3.149 ( 0.705 -0.756 0.000) 1.033 3.155 ( -0.173 -0.480 0.000) 0.510 3.155 ( 0.173 -0.480 0.000) 0.510 3.202 ( -0.694 0.338 0.000) 0.772 3.202 ( 0.694 0.338 0.000) 0.772 3.248 ( -1.323 0.031 0.000) 1.323 3.248 ( 1.323 0.031 0.000) 1.323 3.262 ( -1.326 -0.961 0.000) 1.638 3.262 ( 1.326 -0.961 0.000) 1.638 3.282 ( -1.426 -1.878 0.000) 2.358 3.282 ( 1.426 -1.878 0.000) 2.358 3.319 ( -2.055 -6.878 0.000) 7.179 3.319 ( 2.055 -6.878 0.000) 7.179 3.365 ( -1.309 1.096 0.000) 1.708 3.365 ( 1.309 1.096 0.000) 1.708 3.392 ( -0.012 0.740 0.000) 0.740 3.392 ( 0.012 0.740 0.000) 0.740 3.452 ( -1.539 -0.534 0.000) 1.629 3.452 ( 1.539 -0.534 0.000) 1.629 3.478 ( -1.573 2.769 0.000) 3.184 3.478 ( 1.573 2.769 0.000) 3.184 3.503 ( -2.181 -3.359 0.000) 4.005 3.503 ( 2.181 -3.359 0.000) 4.005 3.516 ( -1.141 1.268 0.000) 1.705 3.516 ( 1.141 1.268 0.000) 1.705 3.585 ( -1.852 1.156 0.000) 2.183 3.585 ( 1.852 1.156 0.000) 2.183 3.618 ( -0.804 4.955 0.000) 5.019 3.618 ( 0.804 4.955 0.000) 5.019 3.644 ( -1.565 2.954 0.000) 3.343 3.644 ( 1.565 2.954 0.000) 3.343 3.721 ( -1.262 -1.173 0.000) 1.723 3.721 ( 1.262 -1.173 0.000) 1.723 3.724 ( -0.250 -1.033 0.000) 1.063 3.724 ( 0.250 -1.033 0.000) 1.063 3.765 ( -0.741 -0.861 0.000) 1.136 3.765 ( 0.741 -0.861 0.000) 1.136 3.787 ( -0.586 -0.962 0.000) 1.126 3.787 ( 0.586 -0.962 0.000) 1.126 3.861 ( -0.764 0.257 0.000) 0.806 3.861 ( 0.764 0.257 0.000) 0.806 3.920 ( -0.591 -1.296 0.000) 1.424 3.920 ( 0.591 -1.296 0.000) 1.424 3.971 ( -0.918 1.538 0.000) 1.791 3.971 ( 0.918 1.538 0.000) 1.791 3.976 ( -1.134 1.907 0.000) 2.219 3.976 ( 1.134 1.907 0.000) 2.219 4.023 ( -2.634 1.543 0.000) 3.053 4.023 ( 2.634 1.543 0.000) 3.053 4.084 ( -0.235 -0.562 0.000) 0.609 4.084 ( 0.235 -0.562 0.000) 0.609 4.099 ( -0.579 1.969 0.000) 2.052 4.099 ( 0.579 1.969 0.000) 2.052 4.143 ( -0.349 2.033 0.000) 2.063 4.143 ( 0.349 2.033 0.000) 2.063 4.151 ( -0.611 -1.003 0.000) 1.174 4.151 ( 0.611 -1.003 0.000) 1.174 4.213 ( -0.518 1.139 0.000) 1.252 4.213 ( 0.518 1.139 0.000) 1.252 4.248 ( -0.058 0.548 0.000) 0.551 4.248 ( 0.058 0.548 0.000) 0.551 4.255 ( -0.695 0.340 0.000) 0.774 4.255 ( 0.695 0.340 0.000) 0.774 4.287 ( -0.120 0.845 0.000) 0.853 4.287 ( 0.120 0.845 0.000) 0.853 4.313 ( -0.613 0.698 0.000) 0.929 4.313 ( 0.613 0.698 0.000) 0.929 4.362 ( -1.228 1.609 0.000) 2.024 4.362 ( 1.228 1.609 0.000) 2.024 4.404 ( -0.427 -1.572 0.000) 1.629 4.404 ( 0.427 -1.572 0.000) 1.629 4.450 ( -1.239 -2.791 0.000) 3.054 4.450 ( 1.239 -2.791 0.000) 3.054 4.519 ( -0.678 -3.187 0.000) 3.259 4.519 ( 0.678 -3.187 0.000) 3.259 4.543 ( -0.112 -1.159 0.000) 1.164 4.543 ( 0.112 -1.159 0.000) 1.164 4.546 ( -1.148 -0.794 0.000) 1.396 4.546 ( 1.148 -0.794 0.000) 1.396 4.877 ( -1.498 -0.231 0.000) 1.516 4.877 ( 1.498 -0.231 0.000) 1.516 4.886 ( -1.068 -0.345 0.000) 1.123 4.886 ( 1.068 -0.345 0.000) 1.123 4.926 ( -2.499 0.918 0.000) 2.662 4.926 ( 2.499 0.918 0.000) 2.662 4.951 ( -2.416 -0.291 0.000) 2.433 4.951 ( 2.416 -0.291 0.000) 2.433 5.552 ( -0.629 0.423 0.000) 0.758 5.552 ( 0.629 0.423 0.000) 0.758 5.557 ( -0.490 0.237 0.000) 0.545 5.557 ( 0.490 0.237 0.000) 0.545 7.406 ( -1.229 0.164 0.000) 1.240 7.406 ( 1.229 0.164 0.000) 1.240 7.432 ( -0.949 -0.923 0.000) 1.324 7.432 ( 0.949 -0.923 0.000) 1.324 7.642 ( -1.776 0.062 0.000) 1.777 7.642 ( 1.776 0.062 0.000) 1.777 7.659 ( -1.026 -0.712 0.000) 1.249 7.659 ( 1.026 -0.712 0.000) 1.249 7.749 ( -1.874 1.667 0.000) 2.508 7.749 ( 1.874 1.667 0.000) 2.508 7.782 ( -2.926 0.280 0.000) 2.940 7.782 ( 2.926 0.280 0.000) 2.940 7.815 ( -0.530 2.475 0.000) 2.531 7.815 ( 0.530 2.475 0.000) 2.531 7.913 ( -1.227 1.060 0.000) 1.621 7.913 ( 1.227 1.060 0.000) 1.621 7.941 ( -0.746 -0.842 0.000) 1.125 7.941 ( 0.746 -0.842 0.000) 1.125 7.968 ( -1.358 -0.992 0.000) 1.682 7.968 ( 1.358 -0.992 0.000) 1.682 8.052 ( -0.473 0.496 0.000) 0.686 8.052 ( 0.473 0.496 0.000) 0.686 8.088 ( -1.084 -0.718 0.000) 1.300 8.088 ( 1.084 -0.718 0.000) 1.300 8.238 ( -2.048 2.911 0.000) 3.559 8.238 ( 2.048 2.911 0.000) 3.559 8.371 ( -4.652 -2.181 0.000) 5.137 8.371 ( 4.652 -2.181 0.000) 5.137 8.622 ( -3.456 -0.200 0.000) 3.461 8.622 ( 3.456 -0.200 0.000) 3.461 8.638 ( -2.320 -0.900 0.000) 2.488 8.638 ( 2.320 -0.900 0.000) 2.488 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 0.000 -14.853 0.000) 14.853 0.596 ( 0.000 14.853 0.000) 14.853 0.638 ( 0.000 -13.263 0.000) 13.263 0.638 ( 0.000 13.263 0.000) 13.263 0.791 ( 0.000 -0.721 0.000) 0.721 0.791 ( 0.000 0.721 0.000) 0.721 0.990 ( 0.000 -3.224 0.000) 3.224 0.990 ( 0.000 3.224 0.000) 3.224 1.026 ( 0.000 -1.820 0.000) 1.820 1.026 ( 0.000 1.820 0.000) 1.820 1.057 ( 0.000 -7.071 0.000) 7.071 1.057 ( 0.000 7.071 0.000) 7.071 1.103 ( 0.000 -5.909 0.000) 5.909 1.103 ( 0.000 5.909 0.000) 5.909 1.182 ( 0.000 -1.602 0.000) 1.602 1.182 ( 0.000 1.602 0.000) 1.602 1.198 ( 0.000 -0.110 0.000) 0.110 1.198 ( 0.000 0.110 0.000) 0.110 1.223 ( 0.000 -1.551 0.000) 1.551 1.223 ( 0.000 1.551 0.000) 1.551 1.241 ( 0.000 -1.261 0.000) 1.261 1.241 ( 0.000 1.261 0.000) 1.261 1.261 ( 0.000 -1.898 0.000) 1.898 1.261 ( 0.000 1.898 0.000) 1.898 1.384 ( 0.000 -0.837 0.000) 0.837 1.384 ( 0.000 0.837 0.000) 0.837 1.400 ( 0.000 -1.418 0.000) 1.418 1.400 ( 0.000 1.418 0.000) 1.418 1.417 ( 0.000 -0.862 0.000) 0.862 1.417 ( 0.000 0.862 0.000) 0.862 1.423 ( 0.000 -1.799 0.000) 1.799 1.423 ( 0.000 1.799 0.000) 1.799 1.442 ( 0.000 -1.380 0.000) 1.380 1.442 ( 0.000 1.380 0.000) 1.380 1.482 ( 0.000 -4.750 0.000) 4.750 1.482 ( 0.000 4.750 0.000) 4.750 1.549 ( 0.000 -2.989 0.000) 2.989 1.549 ( 0.000 2.989 0.000) 2.989 1.589 ( 0.000 -3.189 0.000) 3.189 1.589 ( 0.000 3.189 0.000) 3.189 1.639 ( 0.000 -3.599 0.000) 3.599 1.639 ( 0.000 3.599 0.000) 3.599 1.707 ( 0.000 -1.780 0.000) 1.780 1.707 ( 0.000 1.780 0.000) 1.780 1.715 ( 0.000 -0.684 0.000) 0.684 1.715 ( 0.000 0.684 0.000) 0.684 1.807 ( 0.000 -0.662 0.000) 0.662 1.807 ( 0.000 0.662 0.000) 0.662 1.829 ( 0.000 -1.590 0.000) 1.590 1.829 ( 0.000 1.590 0.000) 1.590 1.888 ( 0.000 -1.557 0.000) 1.557 1.888 ( 0.000 1.557 0.000) 1.557 1.902 ( 0.000 -0.376 0.000) 0.376 1.902 ( 0.000 0.376 0.000) 0.376 1.932 ( 0.000 -2.601 0.000) 2.601 1.932 ( 0.000 2.601 0.000) 2.601 2.015 ( 0.000 -2.554 0.000) 2.554 2.015 ( 0.000 2.554 0.000) 2.554 2.027 ( 0.000 -2.250 0.000) 2.250 2.027 ( 0.000 2.250 0.000) 2.250 2.059 ( 0.000 -0.181 0.000) 0.181 2.059 ( 0.000 0.181 0.000) 0.181 2.100 ( 0.000 -0.279 0.000) 0.279 2.100 ( 0.000 0.279 0.000) 0.279 2.135 ( 0.000 -1.642 0.000) 1.642 2.135 ( 0.000 1.642 0.000) 1.642 2.208 ( 0.000 -0.585 0.000) 0.585 2.208 ( 0.000 0.585 0.000) 0.585 2.249 ( 0.000 -0.184 0.000) 0.184 2.249 ( 0.000 0.184 0.000) 0.184 2.321 ( 0.000 -0.490 0.000) 0.490 2.321 ( 0.000 0.490 0.000) 0.490 2.460 ( 0.000 -3.063 0.000) 3.063 2.460 ( 0.000 3.063 0.000) 3.063 2.481 ( 0.000 -3.380 0.000) 3.380 2.481 ( 0.000 3.380 0.000) 3.380 2.550 ( 0.000 -1.255 0.000) 1.255 2.550 ( 0.000 1.255 0.000) 1.255 2.637 ( 0.000 -2.040 0.000) 2.040 2.637 ( 0.000 2.040 0.000) 2.040 2.638 ( 0.000 -4.515 0.000) 4.515 2.638 ( 0.000 4.515 0.000) 4.515 2.717 ( 0.000 -5.056 0.000) 5.056 2.717 ( 0.000 5.056 0.000) 5.056 2.725 ( 0.000 -2.172 0.000) 2.172 2.725 ( 0.000 2.172 0.000) 2.172 2.741 ( 0.000 -0.411 0.000) 0.411 2.741 ( 0.000 0.411 0.000) 0.411 2.815 ( 0.000 -3.999 0.000) 3.999 2.815 ( 0.000 3.999 0.000) 3.999 2.851 ( 0.000 -2.152 0.000) 2.152 2.851 ( 0.000 2.152 0.000) 2.152 2.930 ( 0.000 -1.218 0.000) 1.218 2.930 ( 0.000 1.218 0.000) 1.218 2.960 ( 0.000 -0.302 0.000) 0.302 2.960 ( 0.000 0.302 0.000) 0.302 2.978 ( 0.000 -0.328 0.000) 0.328 2.978 ( 0.000 0.328 0.000) 0.328 2.990 ( 0.000 -2.571 0.000) 2.571 2.990 ( 0.000 2.571 0.000) 2.571 3.028 ( 0.000 -3.911 0.000) 3.911 3.028 ( 0.000 3.911 0.000) 3.911 3.108 ( 0.000 -4.494 0.000) 4.494 3.108 ( 0.000 4.494 0.000) 4.494 3.125 ( 0.000 -1.868 0.000) 1.868 3.125 ( 0.000 1.868 0.000) 1.868 3.151 ( 0.000 -0.098 0.000) 0.098 3.151 ( 0.000 0.098 0.000) 0.098 3.179 ( 0.000 -1.364 0.000) 1.364 3.179 ( 0.000 1.364 0.000) 1.364 3.200 ( 0.000 -1.941 0.000) 1.941 3.200 ( 0.000 1.941 0.000) 1.941 3.239 ( 0.000 -0.363 0.000) 0.363 3.239 ( 0.000 0.363 0.000) 0.363 3.308 ( 0.000 -2.365 0.000) 2.365 3.308 ( 0.000 2.365 0.000) 2.365 3.326 ( 0.000 -3.229 0.000) 3.229 3.326 ( 0.000 3.229 0.000) 3.229 3.361 ( 0.000 -1.339 0.000) 1.339 3.361 ( 0.000 1.339 0.000) 1.339 3.403 ( 0.000 -2.487 0.000) 2.487 3.403 ( 0.000 2.487 0.000) 2.487 3.425 ( 0.000 -1.584 0.000) 1.584 3.425 ( 0.000 1.584 0.000) 1.584 3.482 ( 0.000 -0.756 0.000) 0.756 3.482 ( 0.000 0.756 0.000) 0.756 3.518 ( 0.000 -2.762 0.000) 2.762 3.518 ( 0.000 2.762 0.000) 2.762 3.583 ( 0.000 -1.194 0.000) 1.194 3.583 ( 0.000 1.194 0.000) 1.194 3.593 ( 0.000 -1.097 0.000) 1.097 3.593 ( 0.000 1.097 0.000) 1.097 3.614 ( 0.000 -1.658 0.000) 1.658 3.614 ( 0.000 1.658 0.000) 1.658 3.655 ( 0.000 -1.155 0.000) 1.155 3.655 ( 0.000 1.155 0.000) 1.155 3.705 ( 0.000 -0.449 0.000) 0.449 3.705 ( 0.000 0.449 0.000) 0.449 3.721 ( 0.000 -2.247 0.000) 2.247 3.721 ( 0.000 2.247 0.000) 2.247 3.758 ( 0.000 -1.242 0.000) 1.242 3.758 ( 0.000 -0.091 0.000) 0.091 3.758 ( 0.000 0.091 0.000) 0.091 3.758 ( 0.000 1.242 0.000) 1.242 3.900 ( 0.000 -1.467 0.000) 1.467 3.900 ( 0.000 1.467 0.000) 1.467 3.916 ( 0.000 -2.461 0.000) 2.461 3.916 ( 0.000 2.461 0.000) 2.461 3.951 ( 0.000 -0.274 0.000) 0.274 3.951 ( 0.000 0.274 0.000) 0.274 3.999 ( 0.000 -0.708 0.000) 0.708 3.999 ( 0.000 0.708 0.000) 0.708 4.026 ( 0.000 -0.460 0.000) 0.460 4.026 ( 0.000 0.460 0.000) 0.460 4.097 ( 0.000 -2.485 0.000) 2.485 4.097 ( 0.000 2.485 0.000) 2.485 4.111 ( 0.000 -0.938 0.000) 0.938 4.111 ( 0.000 0.938 0.000) 0.938 4.111 ( 0.000 -0.449 0.000) 0.449 4.111 ( 0.000 0.449 0.000) 0.449 4.216 ( 0.000 -0.134 0.000) 0.134 4.216 ( 0.000 0.134 0.000) 0.134 4.233 ( 0.000 -1.404 0.000) 1.404 4.233 ( 0.000 1.404 0.000) 1.404 4.255 ( 0.000 -1.156 0.000) 1.156 4.255 ( 0.000 1.156 0.000) 1.156 4.277 ( 0.000 -0.060 0.000) 0.060 4.277 ( 0.000 0.060 0.000) 0.060 4.298 ( 0.000 -0.336 0.000) 0.336 4.298 ( 0.000 0.336 0.000) 0.336 4.317 ( 0.000 -1.264 0.000) 1.264 4.317 ( 0.000 1.264 0.000) 1.264 4.378 ( 0.000 -1.113 0.000) 1.113 4.378 ( 0.000 1.113 0.000) 1.113 4.396 ( 0.000 -5.048 0.000) 5.048 4.396 ( 0.000 5.048 0.000) 5.048 4.432 ( 0.000 -2.338 0.000) 2.338 4.432 ( 0.000 2.338 0.000) 2.338 4.451 ( 0.000 -0.889 0.000) 0.889 4.451 ( 0.000 0.889 0.000) 0.889 4.522 ( 0.000 -0.179 0.000) 0.179 4.522 ( 0.000 0.179 0.000) 0.179 4.552 ( 0.000 -1.350 0.000) 1.350 4.552 ( 0.000 1.350 0.000) 1.350 4.851 ( 0.000 -0.503 0.000) 0.503 4.851 ( 0.000 0.503 0.000) 0.503 4.867 ( 0.000 -0.587 0.000) 0.587 4.867 ( 0.000 0.587 0.000) 0.587 4.909 ( 0.000 -0.099 0.000) 0.099 4.909 ( 0.000 0.099 0.000) 0.099 5.001 ( 0.000 -0.088 0.000) 0.088 5.001 ( 0.000 0.088 0.000) 0.088 5.541 ( 0.000 -0.261 0.000) 0.261 5.541 ( 0.000 0.261 0.000) 0.261 5.570 ( 0.000 -0.109 0.000) 0.109 5.570 ( 0.000 0.109 0.000) 0.109 7.394 ( 0.000 -0.775 0.000) 0.775 7.394 ( 0.000 0.775 0.000) 0.775 7.445 ( 0.000 -0.318 0.000) 0.318 7.445 ( 0.000 0.318 0.000) 0.318 7.607 ( 0.000 -0.494 0.000) 0.494 7.607 ( 0.000 0.494 0.000) 0.494 7.698 ( 0.000 -0.594 0.000) 0.594 7.698 ( 0.000 0.594 0.000) 0.594 7.710 ( 0.000 -0.634 0.000) 0.634 7.710 ( 0.000 0.634 0.000) 0.634 7.818 ( 0.000 -0.796 0.000) 0.796 7.818 ( 0.000 0.796 0.000) 0.796 7.825 ( 0.000 -1.623 0.000) 1.623 7.825 ( 0.000 1.623 0.000) 1.623 7.858 ( 0.000 -2.023 0.000) 2.023 7.858 ( 0.000 2.023 0.000) 2.023 7.898 ( 0.000 -5.101 0.000) 5.101 7.898 ( 0.000 5.101 0.000) 5.101 7.926 ( 0.000 -1.612 0.000) 1.612 7.926 ( 0.000 1.612 0.000) 1.612 8.073 ( 0.000 -0.108 0.000) 0.108 8.073 ( 0.000 0.108 0.000) 0.108 8.100 ( 0.000 -0.876 0.000) 0.876 8.100 ( 0.000 0.876 0.000) 0.876 8.285 ( 0.000 -0.973 0.000) 0.973 8.285 ( 0.000 0.973 0.000) 0.973 8.496 ( 0.000 -0.991 0.000) 0.991 8.496 ( 0.000 0.991 0.000) 0.991 8.526 ( 0.000 -0.291 0.000) 0.291 8.526 ( 0.000 0.291 0.000) 0.291 8.697 ( 0.000 -0.322 0.000) 0.322 8.697 ( 0.000 0.322 0.000) 0.322 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 6.233 -12.125 0.000) 13.634 0.664 ( 6.233 12.125 0.000) 13.634 0.747 ( 7.506 -11.017 0.000) 13.331 0.747 ( 7.506 11.017 0.000) 13.331 0.839 ( 3.396 -1.701 0.000) 3.798 0.839 ( 3.396 1.701 0.000) 3.798 0.948 ( -5.322 -3.325 0.000) 6.275 0.948 ( -5.322 3.325 0.000) 6.275 0.983 ( -1.961 -3.935 0.000) 4.396 0.983 ( -1.961 3.935 0.000) 4.396 1.053 ( 1.160 -1.539 0.000) 1.928 1.053 ( 1.160 1.539 0.000) 1.928 1.062 ( -5.491 -4.330 0.000) 6.993 1.062 ( -5.491 4.330 0.000) 6.993 1.162 ( 0.161 -3.360 0.000) 3.364 1.162 ( 0.161 3.360 0.000) 3.364 1.183 ( 1.656 -2.976 0.000) 3.406 1.183 ( 1.656 2.976 0.000) 3.406 1.229 ( 1.696 -6.740 0.000) 6.950 1.229 ( 1.696 6.740 0.000) 6.950 1.245 ( -0.777 -1.968 0.000) 2.116 1.245 ( -0.777 1.968 0.000) 2.116 1.297 ( 1.854 -1.808 0.000) 2.590 1.297 ( 1.854 1.808 0.000) 2.590 1.337 ( -3.558 -3.067 0.000) 4.697 1.337 ( -3.558 3.067 0.000) 4.697 1.393 ( -0.464 -0.281 0.000) 0.543 1.393 ( -0.464 0.281 0.000) 0.543 1.416 ( -1.620 -2.084 0.000) 2.640 1.416 ( -1.620 2.084 0.000) 2.640 1.458 ( 4.211 -4.084 0.000) 5.867 1.458 ( 4.211 4.084 0.000) 5.867 1.459 ( 0.670 -1.157 0.000) 1.337 1.459 ( 0.670 1.157 0.000) 1.337 1.505 ( 1.578 -2.814 0.000) 3.226 1.505 ( 1.578 2.814 0.000) 3.226 1.558 ( -2.518 -1.087 0.000) 2.743 1.558 ( -2.518 1.087 0.000) 2.743 1.631 ( 0.138 -1.366 0.000) 1.373 1.631 ( 0.138 1.366 0.000) 1.373 1.640 ( 3.881 -3.375 0.000) 5.143 1.640 ( 3.881 3.375 0.000) 5.143 1.681 ( -1.188 -2.955 0.000) 3.185 1.681 ( -1.188 2.955 0.000) 3.185 1.696 ( -0.300 -1.221 0.000) 1.257 1.696 ( -0.300 1.221 0.000) 1.257 1.758 ( -3.936 -0.553 0.000) 3.975 1.758 ( -3.936 0.553 0.000) 3.975 1.836 ( 0.466 -2.956 0.000) 2.993 1.836 ( 0.466 2.956 0.000) 2.993 1.854 ( -2.658 -2.573 0.000) 3.699 1.854 ( -2.658 2.573 0.000) 3.699 1.909 ( -0.552 -1.371 0.000) 1.478 1.909 ( -0.552 1.371 0.000) 1.478 1.911 ( -0.984 -1.736 0.000) 1.996 1.911 ( -0.984 1.736 0.000) 1.996 2.033 ( -1.150 -1.278 0.000) 1.719 2.033 ( -1.150 1.278 0.000) 1.719 2.054 ( 2.235 -0.721 0.000) 2.349 2.054 ( 2.235 0.721 0.000) 2.349 2.079 ( 0.004 -2.027 0.000) 2.027 2.079 ( 0.004 2.027 0.000) 2.027 2.088 ( 2.026 -0.974 0.000) 2.248 2.088 ( 2.026 0.974 0.000) 2.248 2.129 ( 0.929 -1.854 0.000) 2.074 2.129 ( 0.929 1.854 0.000) 2.074 2.169 ( -2.926 -1.643 0.000) 3.355 2.169 ( -2.926 1.643 0.000) 3.355 2.238 ( -1.116 -1.038 0.000) 1.525 2.238 ( -1.116 1.038 0.000) 1.525 2.294 ( -3.076 -2.454 0.000) 3.935 2.294 ( -3.076 2.454 0.000) 3.935 2.457 ( 0.367 -2.654 0.000) 2.680 2.457 ( 0.367 2.654 0.000) 2.680 2.490 ( -0.092 -1.800 0.000) 1.803 2.490 ( -0.092 1.800 0.000) 1.803 2.573 ( 1.744 -1.943 0.000) 2.611 2.573 ( 1.744 1.943 0.000) 2.611 2.628 ( -0.655 -1.692 0.000) 1.814 2.628 ( -0.655 1.692 0.000) 1.814 2.656 ( 0.693 -2.904 0.000) 2.986 2.656 ( 0.693 2.904 0.000) 2.986 2.710 ( 0.913 -3.480 0.000) 3.598 2.710 ( 0.913 3.480 0.000) 3.598 2.712 ( -1.628 -2.636 0.000) 3.098 2.712 ( -1.628 2.636 0.000) 3.098 2.737 ( 0.308 -1.865 0.000) 1.891 2.737 ( 0.308 1.865 0.000) 1.891 2.812 ( -0.120 -3.997 0.000) 3.999 2.812 ( -0.120 3.997 0.000) 3.999 2.841 ( -0.759 -1.506 0.000) 1.687 2.841 ( -0.759 1.506 0.000) 1.687 2.932 ( 0.082 -2.719 0.000) 2.720 2.932 ( 0.082 2.719 0.000) 2.720 2.961 ( -1.044 -1.378 0.000) 1.729 2.961 ( -1.044 1.378 0.000) 1.729 2.990 ( 1.882 -1.753 0.000) 2.572 2.990 ( 1.882 1.753 0.000) 2.572 3.020 ( 1.373 -2.372 0.000) 2.741 3.020 ( 1.373 2.372 0.000) 2.741 3.041 ( 1.344 -4.505 0.000) 4.702 3.041 ( 1.344 4.505 0.000) 4.702 3.089 ( -0.993 -3.136 0.000) 3.289 3.089 ( -0.993 3.136 0.000) 3.289 3.128 ( -0.043 -2.864 0.000) 2.865 3.128 ( -0.043 2.864 0.000) 2.865 3.147 ( 0.197 -1.023 0.000) 1.042 3.147 ( 0.197 1.023 0.000) 1.042 3.180 ( 0.746 -0.895 0.000) 1.165 3.180 ( 0.746 0.895 0.000) 1.165 3.218 ( 1.148 -1.187 0.000) 1.652 3.218 ( 1.148 1.187 0.000) 1.652 3.266 ( -0.165 -2.684 0.000) 2.689 3.266 ( -0.165 2.684 0.000) 2.689 3.281 ( -1.012 -2.333 0.000) 2.543 3.281 ( -1.012 2.333 0.000) 2.543 3.328 ( -0.650 -2.660 0.000) 2.738 3.328 ( -0.650 2.660 0.000) 2.738 3.340 ( -0.622 -2.987 0.000) 3.051 3.340 ( -0.622 2.987 0.000) 3.051 3.416 ( 0.667 -1.212 0.000) 1.383 3.416 ( 0.667 1.212 0.000) 1.383 3.434 ( 0.216 -2.273 0.000) 2.283 3.434 ( 0.216 2.273 0.000) 2.283 3.449 ( -0.761 -2.197 0.000) 2.325 3.449 ( -0.761 2.197 0.000) 2.325 3.500 ( -1.191 -1.982 0.000) 2.312 3.500 ( -1.191 1.982 0.000) 2.312 3.585 ( -1.428 -1.669 0.000) 2.196 3.585 ( -1.428 1.669 0.000) 2.196 3.588 ( -0.099 -3.099 0.000) 3.101 3.588 ( -0.099 3.099 0.000) 3.101 3.642 ( 2.718 -1.433 0.000) 3.072 3.642 ( 2.718 1.433 0.000) 3.072 3.670 ( 0.921 -0.351 0.000) 0.985 3.670 ( 0.921 0.351 0.000) 0.985 3.701 ( -0.012 -0.331 0.000) 0.331 3.701 ( -0.012 0.331 0.000) 0.331 3.718 ( -0.245 -2.216 0.000) 2.230 3.718 ( -0.245 2.216 0.000) 2.230 3.759 ( 0.051 -0.555 0.000) 0.557 3.759 ( 0.051 0.555 0.000) 0.557 3.769 ( 0.282 -2.025 0.000) 2.045 3.769 ( 0.282 2.025 0.000) 2.045 3.886 ( -0.988 -2.592 0.000) 2.773 3.886 ( -0.988 2.592 0.000) 2.773 3.896 ( -0.433 -1.698 0.000) 1.753 3.896 ( -0.433 1.698 0.000) 1.753 3.975 ( 0.615 -0.741 0.000) 0.964 3.975 ( 0.615 0.741 0.000) 0.964 4.017 ( 2.051 -2.148 0.000) 2.970 4.017 ( 2.051 2.148 0.000) 2.970 4.017 ( -0.910 -0.633 0.000) 1.108 4.017 ( -0.910 0.633 0.000) 1.108 4.090 ( -1.340 -0.388 0.000) 1.395 4.090 ( -1.340 0.388 0.000) 1.395 4.106 ( 0.678 -0.289 0.000) 0.737 4.106 ( 0.678 0.289 0.000) 0.737 4.123 ( 1.091 -0.958 0.000) 1.452 4.123 ( 1.091 0.958 0.000) 1.452 4.212 ( -1.750 -1.900 0.000) 2.583 4.212 ( -1.750 1.900 0.000) 2.583 4.225 ( -0.259 -1.127 0.000) 1.157 4.225 ( -0.259 1.127 0.000) 1.157 4.257 ( 0.439 -2.119 0.000) 2.164 4.257 ( 0.439 2.119 0.000) 2.164 4.281 ( -0.224 -2.198 0.000) 2.210 4.281 ( -0.224 2.198 0.000) 2.210 4.292 ( 0.166 -1.559 0.000) 1.568 4.292 ( 0.166 1.559 0.000) 1.568 4.308 ( -0.564 -2.496 0.000) 2.559 4.308 ( -0.564 2.496 0.000) 2.559 4.379 ( 0.171 -1.273 0.000) 1.285 4.379 ( 0.171 1.273 0.000) 1.285 4.394 ( -0.262 -4.224 0.000) 4.232 4.394 ( -0.262 4.224 0.000) 4.232 4.435 ( 0.238 -2.946 0.000) 2.956 4.435 ( 0.238 2.946 0.000) 2.956 4.450 ( -0.236 -3.329 0.000) 3.338 4.450 ( -0.236 3.329 0.000) 3.338 4.523 ( 0.210 -0.404 0.000) 0.456 4.523 ( 0.210 0.404 0.000) 0.456 4.548 ( -0.510 -0.962 0.000) 1.089 4.548 ( -0.510 0.962 0.000) 1.089 4.857 ( 0.787 -0.469 0.000) 0.916 4.857 ( 0.787 0.469 0.000) 0.916 4.893 ( 2.134 -0.639 0.000) 2.228 4.893 ( 2.134 0.639 0.000) 2.228 4.901 ( -0.834 -0.089 0.000) 0.839 4.901 ( -0.834 0.089 0.000) 0.839 4.984 ( -1.618 -0.425 0.000) 1.673 4.984 ( -1.618 0.425 0.000) 1.673 5.547 ( 0.534 -0.197 0.000) 0.569 5.547 ( 0.534 0.197 0.000) 0.569 5.567 ( -0.283 -0.088 0.000) 0.296 5.567 ( -0.283 0.088 0.000) 0.296 7.399 ( 0.533 -0.729 0.000) 0.903 7.399 ( 0.533 0.729 0.000) 0.903 7.435 ( -0.901 -0.424 0.000) 0.996 7.435 ( -0.901 0.424 0.000) 0.996 7.620 ( 1.162 -0.708 0.000) 1.361 7.620 ( 1.162 0.708 0.000) 1.361 7.679 ( -1.536 -0.393 0.000) 1.586 7.679 ( -1.536 0.393 0.000) 1.586 7.728 ( 1.847 -0.504 0.000) 1.914 7.728 ( 1.847 0.504 0.000) 1.914 7.808 ( -1.096 -1.006 0.000) 1.488 7.808 ( -1.096 1.006 0.000) 1.488 7.864 ( 3.131 -1.701 0.000) 3.563 7.864 ( 3.131 1.701 0.000) 3.563 7.871 ( 1.032 -2.771 0.000) 2.956 7.871 ( 1.032 2.771 0.000) 2.956 7.900 ( 0.380 -4.285 0.000) 4.302 7.900 ( 0.380 4.285 0.000) 4.302 7.948 ( 1.502 -1.538 0.000) 2.150 7.948 ( 1.502 1.538 0.000) 2.150 8.067 ( -0.421 -0.520 0.000) 0.669 8.067 ( -0.421 0.520 0.000) 0.669 8.089 ( -0.989 -0.979 0.000) 1.392 8.089 ( -0.989 0.979 0.000) 1.392 8.276 ( -0.300 -1.928 0.000) 1.951 8.276 ( -0.300 1.928 0.000) 1.951 8.420 ( -5.770 -3.211 0.000) 6.603 8.420 ( -5.770 3.211 0.000) 6.603 8.564 ( 2.652 -0.840 0.000) 2.782 8.564 ( 2.652 0.840 0.000) 2.782 8.676 ( -1.991 -0.216 0.000) 2.003 8.676 ( -1.991 0.216 0.000) 2.003 ======================= Grid point 14 (9/27) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -5.229 -6.915 0.000) 8.670 0.803 ( 5.229 -6.915 0.000) 8.670 0.803 ( -5.229 6.915 0.000) 8.670 0.803 ( 5.229 6.915 0.000) 8.670 0.865 ( -1.977 -8.637 0.000) 8.860 0.865 ( 1.977 -8.637 0.000) 8.860 0.865 ( -1.977 8.637 0.000) 8.860 0.865 ( 1.977 8.637 0.000) 8.860 0.961 ( -3.441 -1.558 0.000) 3.777 0.961 ( -3.441 1.558 0.000) 3.777 0.961 ( 3.441 -1.558 0.000) 3.777 0.961 ( 3.441 1.558 0.000) 3.777 1.137 ( -5.409 -1.321 0.000) 5.568 1.137 ( -5.409 1.321 0.000) 5.568 1.137 ( 5.409 -1.321 0.000) 5.568 1.137 ( 5.409 1.321 0.000) 5.568 1.232 ( -2.109 -1.399 0.000) 2.530 1.232 ( 2.109 -1.399 0.000) 2.530 1.232 ( -2.109 1.399 0.000) 2.530 1.232 ( 2.109 1.399 0.000) 2.530 1.270 ( -2.904 -0.999 0.000) 3.071 1.270 ( -2.904 0.999 0.000) 3.071 1.270 ( 2.904 -0.999 0.000) 3.071 1.270 ( 2.904 0.999 0.000) 3.071 1.356 ( -4.469 -4.408 0.000) 6.277 1.356 ( 4.469 -4.408 0.000) 6.277 1.356 ( -4.469 4.408 0.000) 6.277 1.356 ( 4.469 4.408 0.000) 6.277 1.414 ( -3.044 -2.768 0.000) 4.114 1.414 ( 3.044 -2.768 0.000) 4.114 1.414 ( -3.044 2.768 0.000) 4.114 1.414 ( 3.044 2.768 0.000) 4.114 1.520 ( -0.695 -3.383 0.000) 3.453 1.520 ( 0.695 -3.383 0.000) 3.453 1.520 ( -0.695 3.383 0.000) 3.453 1.520 ( 0.695 3.383 0.000) 3.453 1.565 ( -5.029 -2.876 0.000) 5.794 1.565 ( 5.029 -2.876 0.000) 5.794 1.565 ( -5.029 2.876 0.000) 5.794 1.565 ( 5.029 2.876 0.000) 5.794 1.669 ( -1.683 -2.438 0.000) 2.962 1.669 ( 1.683 -2.438 0.000) 2.962 1.669 ( -1.683 2.438 0.000) 2.962 1.669 ( 1.683 2.438 0.000) 2.962 1.731 ( -2.688 -0.608 0.000) 2.756 1.731 ( -2.688 0.608 0.000) 2.756 1.731 ( 2.688 -0.608 0.000) 2.756 1.731 ( 2.688 0.608 0.000) 2.756 1.825 ( -1.300 -3.060 0.000) 3.324 1.825 ( 1.300 -3.060 0.000) 3.324 1.825 ( -1.300 3.060 0.000) 3.324 1.825 ( 1.300 3.060 0.000) 3.324 1.898 ( -0.445 -2.302 0.000) 2.345 1.898 ( 0.445 -2.302 0.000) 2.345 1.898 ( -0.445 2.302 0.000) 2.345 1.898 ( 0.445 2.302 0.000) 2.345 2.028 ( -1.872 -1.956 0.000) 2.707 2.028 ( 1.872 -1.956 0.000) 2.707 2.028 ( -1.872 1.956 0.000) 2.707 2.028 ( 1.872 1.956 0.000) 2.707 2.105 ( -0.007 -0.466 0.000) 0.466 2.105 ( 0.007 -0.466 0.000) 0.466 2.105 ( -0.007 0.466 0.000) 0.466 2.105 ( 0.007 0.466 0.000) 0.466 2.162 ( -0.018 -1.279 0.000) 1.279 2.162 ( 0.018 -1.279 0.000) 1.279 2.162 ( -0.018 1.279 0.000) 1.279 2.162 ( 0.018 1.279 0.000) 1.279 2.225 ( -1.877 -2.893 0.000) 3.449 2.225 ( 1.877 -2.893 0.000) 3.449 2.225 ( -1.877 2.893 0.000) 3.449 2.225 ( 1.877 2.893 0.000) 3.449 2.473 ( -1.099 -1.907 0.000) 2.201 2.473 ( 1.099 -1.907 0.000) 2.201 2.473 ( -1.099 1.907 0.000) 2.201 2.473 ( 1.099 1.907 0.000) 2.201 2.606 ( -1.441 -1.904 0.000) 2.388 2.606 ( 1.441 -1.904 0.000) 2.388 2.606 ( -1.441 1.904 0.000) 2.388 2.606 ( 1.441 1.904 0.000) 2.388 2.676 ( -1.718 -2.266 0.000) 2.844 2.676 ( 1.718 -2.266 0.000) 2.844 2.676 ( -1.718 2.266 0.000) 2.844 2.676 ( 1.718 2.266 0.000) 2.844 2.740 ( -0.830 -1.168 0.000) 1.433 2.740 ( 0.830 -1.168 0.000) 1.433 2.740 ( -0.830 1.168 0.000) 1.433 2.740 ( 0.830 1.168 0.000) 1.433 2.819 ( -1.116 -2.261 0.000) 2.521 2.819 ( 1.116 -2.261 0.000) 2.521 2.819 ( -1.116 2.261 0.000) 2.521 2.819 ( 1.116 2.261 0.000) 2.521 2.942 ( -0.852 -2.457 0.000) 2.601 2.942 ( 0.852 -2.457 0.000) 2.601 2.942 ( -0.852 2.457 0.000) 2.601 2.942 ( 0.852 2.457 0.000) 2.601 3.015 ( -1.130 -2.240 0.000) 2.509 3.015 ( 1.130 -2.240 0.000) 2.509 3.015 ( -1.130 2.240 0.000) 2.509 3.015 ( 1.130 2.240 0.000) 2.509 3.072 ( -1.182 -4.275 0.000) 4.435 3.072 ( 1.182 -4.275 0.000) 4.435 3.072 ( -1.182 4.275 0.000) 4.435 3.072 ( 1.182 4.275 0.000) 4.435 3.147 ( -1.077 -2.375 0.000) 2.608 3.147 ( 1.077 -2.375 0.000) 2.608 3.147 ( -1.077 2.375 0.000) 2.608 3.147 ( 1.077 2.375 0.000) 2.608 3.215 ( -0.690 -2.455 0.000) 2.550 3.215 ( 0.690 -2.455 0.000) 2.550 3.215 ( -0.690 2.455 0.000) 2.550 3.215 ( 0.690 2.455 0.000) 2.550 3.245 ( -2.379 -0.096 0.000) 2.381 3.245 ( -2.379 0.096 0.000) 2.381 3.245 ( 2.379 -0.096 0.000) 2.381 3.245 ( 2.379 0.096 0.000) 2.381 3.337 ( -0.659 -4.127 0.000) 4.179 3.337 ( 0.659 -4.127 0.000) 4.179 3.337 ( -0.659 4.127 0.000) 4.179 3.337 ( 0.659 4.127 0.000) 4.179 3.419 ( -0.606 -0.855 0.000) 1.048 3.419 ( 0.606 -0.855 0.000) 1.048 3.419 ( -0.606 0.855 0.000) 1.048 3.419 ( 0.606 0.855 0.000) 1.048 3.480 ( -1.840 -0.994 0.000) 2.092 3.480 ( 1.840 -0.994 0.000) 2.092 3.480 ( -1.840 0.994 0.000) 2.092 3.480 ( 1.840 0.994 0.000) 2.092 3.573 ( -0.842 -2.348 0.000) 2.495 3.573 ( 0.842 -2.348 0.000) 2.495 3.573 ( -0.842 2.348 0.000) 2.495 3.573 ( 0.842 2.348 0.000) 2.495 3.677 ( -0.393 -1.804 0.000) 1.847 3.677 ( 0.393 -1.804 0.000) 1.847 3.677 ( -0.393 1.804 0.000) 1.847 3.677 ( 0.393 1.804 0.000) 1.847 3.710 ( -0.546 -1.902 0.000) 1.979 3.710 ( 0.546 -1.902 0.000) 1.979 3.710 ( -0.546 1.902 0.000) 1.979 3.710 ( 0.546 1.902 0.000) 1.979 3.762 ( -0.429 -0.813 0.000) 0.920 3.762 ( 0.429 -0.813 0.000) 0.920 3.762 ( -0.429 0.813 0.000) 0.920 3.762 ( 0.429 0.813 0.000) 0.920 3.886 ( -0.477 -1.896 0.000) 1.955 3.886 ( 0.477 -1.896 0.000) 1.955 3.886 ( -0.477 1.896 0.000) 1.955 3.886 ( 0.477 1.896 0.000) 1.955 3.993 ( -1.327 -0.597 0.000) 1.455 3.993 ( -1.327 0.597 0.000) 1.455 3.993 ( 1.327 -0.597 0.000) 1.455 3.993 ( 1.327 0.597 0.000) 1.455 4.057 ( -1.809 -1.926 0.000) 2.643 4.057 ( 1.809 -1.926 0.000) 2.643 4.057 ( -1.809 1.926 0.000) 2.643 4.057 ( 1.809 1.926 0.000) 2.643 4.129 ( -1.082 -1.107 0.000) 1.548 4.129 ( 1.082 -1.107 0.000) 1.548 4.129 ( -1.082 1.107 0.000) 1.548 4.129 ( 1.082 1.107 0.000) 1.548 4.201 ( -1.281 -2.464 0.000) 2.777 4.201 ( 1.281 -2.464 0.000) 2.777 4.201 ( -1.281 2.464 0.000) 2.777 4.201 ( 1.281 2.464 0.000) 2.777 4.268 ( -0.672 -0.419 0.000) 0.792 4.268 ( 0.672 -0.419 0.000) 0.792 4.268 ( -0.672 0.419 0.000) 0.792 4.268 ( 0.672 0.419 0.000) 0.792 4.303 ( -0.318 -2.262 0.000) 2.284 4.303 ( 0.318 -2.262 0.000) 2.284 4.303 ( -0.318 2.262 0.000) 2.284 4.303 ( 0.318 2.262 0.000) 2.284 4.386 ( -0.465 -2.663 0.000) 2.704 4.386 ( 0.465 -2.663 0.000) 2.704 4.386 ( -0.465 2.663 0.000) 2.704 4.386 ( 0.465 2.663 0.000) 2.704 4.442 ( -0.457 -3.949 0.000) 3.975 4.442 ( 0.457 -3.949 0.000) 3.975 4.442 ( -0.457 3.949 0.000) 3.975 4.442 ( 0.457 3.949 0.000) 3.975 4.534 ( -0.753 -0.168 0.000) 0.772 4.534 ( -0.753 0.168 0.000) 0.772 4.534 ( 0.753 -0.168 0.000) 0.772 4.534 ( 0.753 0.168 0.000) 0.772 4.879 ( -1.245 -0.331 0.000) 1.289 4.879 ( -1.245 0.331 0.000) 1.289 4.879 ( 1.245 -0.331 0.000) 1.289 4.879 ( 1.245 0.331 0.000) 1.289 4.941 ( -2.463 -0.642 0.000) 2.546 4.941 ( -2.463 0.642 0.000) 2.546 4.941 ( 2.463 -0.642 0.000) 2.546 4.941 ( 2.463 0.642 0.000) 2.546 5.559 ( -0.531 -0.110 0.000) 0.542 5.559 ( -0.531 0.110 0.000) 0.542 5.559 ( 0.531 -0.110 0.000) 0.542 5.559 ( 0.531 0.110 0.000) 0.542 7.415 ( -0.994 -0.701 0.000) 1.217 7.415 ( 0.994 -0.701 0.000) 1.217 7.415 ( -0.994 0.701 0.000) 1.217 7.415 ( 0.994 0.701 0.000) 1.217 7.647 ( -1.494 -0.434 0.000) 1.556 7.647 ( -1.494 0.434 0.000) 1.556 7.647 ( 1.494 -0.434 0.000) 1.556 7.647 ( 1.494 0.434 0.000) 1.556 7.774 ( -2.264 -0.901 0.000) 2.437 7.774 ( -2.264 0.901 0.000) 2.437 7.774 ( 2.264 -0.901 0.000) 2.437 7.774 ( 2.264 0.901 0.000) 2.437 7.887 ( -0.341 -3.777 0.000) 3.792 7.887 ( 0.341 -3.777 0.000) 3.792 7.887 ( -0.341 3.777 0.000) 3.792 7.887 ( 0.341 3.777 0.000) 3.792 7.944 ( -2.428 -1.402 0.000) 2.804 7.944 ( 2.428 -1.402 0.000) 2.804 7.944 ( -2.428 1.402 0.000) 2.804 7.944 ( 2.428 1.402 0.000) 2.804 8.068 ( -0.737 -1.046 0.000) 1.280 8.068 ( 0.737 -1.046 0.000) 1.280 8.068 ( -0.737 1.046 0.000) 1.280 8.068 ( 0.737 1.046 0.000) 1.280 8.310 ( -4.182 -3.721 0.000) 5.598 8.310 ( 4.182 -3.721 0.000) 5.598 8.310 ( -4.182 3.721 0.000) 5.598 8.310 ( 4.182 3.721 0.000) 5.598 8.624 ( -3.062 -0.416 0.000) 3.090 8.624 ( -3.062 0.416 0.000) 3.090 8.624 ( 3.062 -0.416 0.000) 3.090 8.624 ( 3.062 0.416 0.000) 3.090 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.269 ( 0.000 0.000 15.115) 15.115 0.274 ( 0.000 0.000 14.723) 14.723 0.466 ( 0.000 0.000 25.032) 25.032 0.664 ( 0.000 0.000 -5.409) 5.409 0.774 ( 0.000 0.000 -9.843) 9.843 0.790 ( 0.000 0.000 0.923) 0.923 0.909 ( 0.000 0.000 -4.462) 4.462 0.913 ( 0.000 0.000 4.068) 4.068 0.935 ( 0.000 0.000 2.428) 2.428 0.980 ( 0.000 0.000 0.202) 0.202 1.012 ( 0.000 0.000 0.161) 0.161 1.058 ( 0.000 0.000 0.868) 0.868 1.100 ( 0.000 0.000 -4.708) 4.708 1.115 ( 0.000 0.000 -1.377) 1.377 1.152 ( 0.000 0.000 -2.010) 2.010 1.190 ( 0.000 0.000 -2.694) 2.694 1.247 ( 0.000 0.000 -0.462) 0.462 1.248 ( 0.000 0.000 0.069) 0.069 1.255 ( 0.000 0.000 -0.649) 0.649 1.267 ( 0.000 0.000 -4.941) 4.941 1.275 ( 0.000 0.000 0.130) 0.130 1.283 ( 0.000 0.000 -1.224) 1.224 1.287 ( 0.000 0.000 1.369) 1.369 1.299 ( 0.000 0.000 -0.196) 0.196 1.332 ( 0.000 0.000 0.682) 0.682 1.353 ( 0.000 0.000 -0.322) 0.322 1.383 ( 0.000 0.000 2.057) 2.057 1.390 ( 0.000 0.000 -0.307) 0.307 1.411 ( 0.000 0.000 -1.563) 1.563 1.422 ( 0.000 0.000 -0.803) 0.803 1.423 ( 0.000 0.000 0.024) 0.024 1.440 ( 0.000 0.000 -2.409) 2.409 1.454 ( 0.000 0.000 -0.301) 0.301 1.494 ( 0.000 0.000 -3.365) 3.365 1.546 ( 0.000 0.000 -0.138) 0.138 1.556 ( 0.000 0.000 1.214) 1.214 1.563 ( 0.000 0.000 -1.245) 1.245 1.564 ( 0.000 0.000 1.741) 1.741 1.622 ( 0.000 0.000 -2.068) 2.068 1.631 ( 0.000 0.000 2.036) 2.036 1.665 ( 0.000 0.000 -0.187) 0.187 1.668 ( 0.000 0.000 1.088) 1.088 1.677 ( 0.000 0.000 -3.007) 3.007 1.695 ( 0.000 0.000 1.302) 1.302 1.702 ( 0.000 0.000 1.122) 1.122 1.705 ( 0.000 0.000 1.085) 1.085 1.726 ( 0.000 0.000 0.551) 0.551 1.775 ( 0.000 0.000 -1.463) 1.463 1.776 ( 0.000 0.000 0.563) 0.563 1.784 ( 0.000 0.000 0.244) 0.244 1.803 ( 0.000 0.000 -2.366) 2.366 1.836 ( 0.000 0.000 -1.728) 1.728 1.875 ( 0.000 0.000 0.649) 0.649 1.919 ( 0.000 0.000 1.073) 1.073 1.922 ( 0.000 0.000 -0.807) 0.807 1.964 ( 0.000 0.000 -0.235) 0.235 1.965 ( 0.000 0.000 -0.468) 0.468 2.017 ( 0.000 0.000 -3.645) 3.645 2.049 ( 0.000 0.000 1.578) 1.578 2.050 ( 0.000 0.000 -0.650) 0.650 2.079 ( 0.000 0.000 0.955) 0.955 2.103 ( 0.000 0.000 -0.240) 0.240 2.116 ( 0.000 0.000 -0.258) 0.258 2.122 ( 0.000 0.000 -0.256) 0.256 2.165 ( 0.000 0.000 0.631) 0.631 2.169 ( 0.000 0.000 0.959) 0.959 2.178 ( 0.000 0.000 2.346) 2.346 2.182 ( 0.000 0.000 1.932) 1.932 2.250 ( 0.000 0.000 0.544) 0.544 2.280 ( 0.000 0.000 -0.907) 0.907 2.347 ( 0.000 0.000 1.456) 1.456 2.355 ( 0.000 0.000 -1.651) 1.651 2.369 ( 0.000 0.000 0.777) 0.777 2.388 ( 0.000 0.000 1.177) 1.177 2.453 ( 0.000 0.000 -2.635) 2.635 2.471 ( 0.000 0.000 0.499) 0.499 2.508 ( 0.000 0.000 -0.788) 0.788 2.519 ( 0.000 0.000 -0.665) 0.665 2.585 ( 0.000 0.000 1.702) 1.702 2.596 ( 0.000 0.000 1.853) 1.853 2.609 ( 0.000 0.000 2.334) 2.334 2.641 ( 0.000 0.000 0.852) 0.852 2.704 ( 0.000 0.000 0.225) 0.225 2.710 ( 0.000 0.000 -0.884) 0.884 2.741 ( 0.000 0.000 -3.837) 3.837 2.747 ( 0.000 0.000 1.682) 1.682 2.765 ( 0.000 0.000 1.447) 1.447 2.774 ( 0.000 0.000 -3.802) 3.802 2.813 ( 0.000 0.000 -0.841) 0.841 2.820 ( 0.000 0.000 -1.867) 1.867 2.866 ( 0.000 0.000 1.683) 1.683 2.891 ( 0.000 0.000 -1.368) 1.368 2.906 ( 0.000 0.000 -1.435) 1.435 2.921 ( 0.000 0.000 -0.624) 0.624 2.966 ( 0.000 0.000 1.783) 1.783 2.984 ( 0.000 0.000 2.149) 2.149 2.986 ( 0.000 0.000 1.775) 1.775 3.005 ( 0.000 0.000 0.538) 0.538 3.011 ( 0.000 0.000 4.101) 4.101 3.036 ( 0.000 0.000 2.180) 2.180 3.090 ( 0.000 0.000 0.426) 0.426 3.114 ( 0.000 0.000 2.644) 2.644 3.118 ( 0.000 0.000 3.094) 3.094 3.118 ( 0.000 0.000 -1.422) 1.422 3.141 ( 0.000 0.000 -2.646) 2.646 3.156 ( 0.000 0.000 -1.862) 1.862 3.175 ( 0.000 0.000 0.425) 0.425 3.199 ( 0.000 0.000 -0.148) 0.148 3.219 ( 0.000 0.000 -0.186) 0.186 3.223 ( 0.000 0.000 -2.562) 2.562 3.240 ( 0.000 0.000 -1.218) 1.218 3.242 ( 0.000 0.000 0.342) 0.342 3.244 ( 0.000 0.000 0.303) 0.303 3.268 ( 0.000 0.000 1.246) 1.246 3.286 ( 0.000 0.000 -0.399) 0.399 3.302 ( 0.000 0.000 -2.270) 2.270 3.339 ( 0.000 0.000 -2.661) 2.661 3.350 ( 0.000 0.000 -0.267) 0.267 3.350 ( 0.000 0.000 0.778) 0.778 3.376 ( 0.000 0.000 -0.492) 0.492 3.377 ( 0.000 0.000 -3.373) 3.373 3.397 ( 0.000 0.000 -2.000) 2.000 3.435 ( 0.000 0.000 0.435) 0.435 3.440 ( 0.000 0.000 0.566) 0.566 3.444 ( 0.000 0.000 1.044) 1.044 3.467 ( 0.000 0.000 0.784) 0.784 3.498 ( 0.000 0.000 1.180) 1.180 3.519 ( 0.000 0.000 1.392) 1.392 3.534 ( 0.000 0.000 -0.667) 0.667 3.538 ( 0.000 0.000 1.023) 1.023 3.553 ( 0.000 0.000 0.325) 0.325 3.583 ( 0.000 0.000 3.578) 3.578 3.607 ( 0.000 0.000 -2.172) 2.172 3.646 ( 0.000 0.000 -0.303) 0.303 3.648 ( 0.000 0.000 0.768) 0.768 3.674 ( 0.000 0.000 0.457) 0.457 3.677 ( 0.000 0.000 -1.768) 1.768 3.690 ( 0.000 0.000 2.056) 2.056 3.711 ( 0.000 0.000 -2.841) 2.841 3.765 ( 0.000 0.000 -0.778) 0.778 3.770 ( 0.000 0.000 2.717) 2.717 3.799 ( 0.000 0.000 0.695) 0.695 3.811 ( 0.000 0.000 0.924) 0.924 3.838 ( 0.000 0.000 -0.721) 0.721 3.858 ( 0.000 0.000 -0.307) 0.307 3.880 ( 0.000 0.000 -0.735) 0.735 3.889 ( 0.000 0.000 0.122) 0.122 3.921 ( 0.000 0.000 0.130) 0.130 3.928 ( 0.000 0.000 -1.163) 1.163 3.941 ( 0.000 0.000 2.942) 2.942 3.944 ( 0.000 0.000 -0.653) 0.653 3.969 ( 0.000 0.000 0.637) 0.637 3.989 ( 0.000 0.000 0.689) 0.689 4.040 ( 0.000 0.000 1.847) 1.847 4.045 ( 0.000 0.000 -1.438) 1.438 4.083 ( 0.000 0.000 0.705) 0.705 4.093 ( 0.000 0.000 0.133) 0.133 4.105 ( 0.000 0.000 -0.689) 0.689 4.107 ( 0.000 0.000 -0.645) 0.645 4.121 ( 0.000 0.000 -0.876) 0.876 4.123 ( 0.000 0.000 -0.684) 0.684 4.201 ( 0.000 0.000 -3.087) 3.087 4.211 ( 0.000 0.000 2.450) 2.450 4.220 ( 0.000 0.000 0.247) 0.247 4.234 ( 0.000 0.000 1.606) 1.606 4.242 ( 0.000 0.000 0.735) 0.735 4.251 ( 0.000 0.000 -0.066) 0.066 4.263 ( 0.000 0.000 -0.168) 0.168 4.271 ( 0.000 0.000 0.220) 0.220 4.291 ( 0.000 0.000 -0.402) 0.402 4.291 ( 0.000 0.000 -1.220) 1.220 4.313 ( 0.000 0.000 -1.365) 1.365 4.349 ( 0.000 0.000 0.927) 0.927 4.374 ( 0.000 0.000 -0.111) 0.111 4.439 ( 0.000 0.000 0.011) 0.011 4.456 ( 0.000 0.000 2.041) 2.041 4.460 ( 0.000 0.000 -1.200) 1.200 4.511 ( 0.000 0.000 -0.562) 0.562 4.527 ( 0.000 0.000 0.462) 0.462 4.544 ( 0.000 0.000 -0.339) 0.339 4.561 ( 0.000 0.000 0.217) 0.217 4.577 ( 0.000 0.000 0.093) 0.093 4.625 ( 0.000 0.000 0.772) 0.772 4.647 ( 0.000 0.000 -0.454) 0.454 4.846 ( 0.000 0.000 0.086) 0.086 4.856 ( 0.000 0.000 -0.402) 0.402 4.856 ( 0.000 0.000 0.317) 0.317 4.877 ( 0.000 0.000 -0.659) 0.659 4.912 ( 0.000 0.000 0.179) 0.179 4.918 ( 0.000 0.000 -0.061) 0.061 4.968 ( 0.000 0.000 0.961) 0.961 5.003 ( 0.000 0.000 -0.644) 0.644 5.528 ( 0.000 0.000 0.535) 0.535 5.540 ( 0.000 0.000 0.183) 0.183 5.574 ( 0.000 0.000 0.763) 0.763 5.591 ( 0.000 0.000 -0.187) 0.187 7.358 ( 0.000 0.000 -1.117) 1.117 7.391 ( 0.000 0.000 -2.280) 2.280 7.453 ( 0.000 0.000 -1.380) 1.380 7.462 ( 0.000 0.000 -1.025) 1.025 7.624 ( 0.000 0.000 1.842) 1.842 7.633 ( 0.000 0.000 0.764) 0.764 7.695 ( 0.000 0.000 0.197) 0.197 7.696 ( 0.000 0.000 0.277) 0.277 7.704 ( 0.000 0.000 0.053) 0.053 7.704 ( 0.000 0.000 -0.789) 0.789 7.753 ( 0.000 0.000 1.214) 1.214 7.778 ( 0.000 0.000 0.916) 0.916 7.784 ( 0.000 0.000 1.072) 1.072 7.829 ( 0.000 0.000 2.173) 2.173 7.851 ( 0.000 0.000 -2.376) 2.376 7.861 ( 0.000 0.000 0.318) 0.318 7.901 ( 0.000 0.000 -0.923) 0.923 7.903 ( 0.000 0.000 1.720) 1.720 7.904 ( 0.000 0.000 -0.493) 0.493 7.954 ( 0.000 0.000 -0.903) 0.903 8.062 ( 0.000 0.000 -0.623) 0.623 8.066 ( 0.000 0.000 -0.884) 0.884 8.125 ( 0.000 0.000 0.461) 0.461 8.127 ( 0.000 0.000 0.248) 0.248 8.240 ( 0.000 0.000 -0.112) 0.112 8.296 ( 0.000 0.000 -1.677) 1.677 8.349 ( 0.000 0.000 4.876) 4.876 8.506 ( 0.000 0.000 -2.870) 2.870 8.526 ( 0.000 0.000 0.186) 0.186 8.535 ( 0.000 0.000 -0.175) 0.175 8.701 ( 0.000 0.000 0.523) 0.523 8.728 ( 0.000 0.000 -0.666) 0.666 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 9.049 0.000 10.631) 13.961 0.461 ( 12.786 0.000 10.635) 16.631 0.696 ( 17.884 0.000 11.050) 21.022 0.707 ( 4.440 0.000 -5.147) 6.797 0.839 ( 5.866 0.000 -4.172) 7.198 0.851 ( 4.323 0.000 0.595) 4.364 0.882 ( -10.367 0.000 2.774) 10.732 0.918 ( -4.231 0.000 1.595) 4.522 0.951 ( 2.873 0.000 3.552) 4.568 0.955 ( 0.564 0.000 -3.354) 3.401 1.001 ( -1.108 0.000 -1.096) 1.559 1.035 ( 3.405 0.000 -1.039) 3.560 1.053 ( -3.962 0.000 -2.128) 4.498 1.134 ( 0.646 0.000 0.404) 0.762 1.169 ( 1.888 0.000 -3.072) 3.606 1.190 ( -0.780 0.000 -1.595) 1.775 1.191 ( -3.985 0.000 0.382) 4.003 1.205 ( -2.823 0.000 -0.538) 2.874 1.212 ( -2.163 0.000 -2.024) 2.962 1.254 ( 0.542 0.000 -0.135) 0.559 1.270 ( -0.567 0.000 -2.886) 2.942 1.292 ( 0.275 0.000 -0.379) 0.468 1.293 ( 2.830 0.000 -2.299) 3.646 1.310 ( 0.055 0.000 0.750) 0.752 1.333 ( -2.706 0.000 -2.826) 3.913 1.342 ( -2.277 0.000 0.091) 2.279 1.344 ( 0.798 0.000 -1.022) 1.297 1.381 ( 0.641 0.000 1.557) 1.683 1.386 ( -1.670 0.000 -0.125) 1.675 1.426 ( -0.635 0.000 -1.709) 1.824 1.432 ( 1.230 0.000 -0.208) 1.248 1.453 ( 1.363 0.000 -1.414) 1.964 1.459 ( -1.661 0.000 -3.429) 3.810 1.495 ( 0.585 0.000 -2.221) 2.297 1.544 ( -0.575 0.000 1.767) 1.858 1.545 ( -2.141 0.000 0.884) 2.317 1.582 ( -1.890 0.000 -0.841) 2.069 1.584 ( -2.297 0.000 0.534) 2.358 1.599 ( -1.084 0.000 0.803) 1.349 1.630 ( -0.909 0.000 -0.916) 1.291 1.647 ( -1.508 0.000 2.286) 2.739 1.655 ( -0.835 0.000 1.286) 1.533 1.678 ( -1.344 0.000 1.484) 2.002 1.698 ( 0.226 0.000 1.242) 1.263 1.706 ( 3.608 0.000 0.049) 3.609 1.713 ( 3.830 0.000 -0.396) 3.851 1.722 ( -0.919 0.000 0.818) 1.230 1.770 ( -1.485 0.000 -0.982) 1.780 1.779 ( -0.920 0.000 -0.630) 1.115 1.787 ( 0.125 0.000 -1.732) 1.736 1.805 ( 2.942 0.000 1.154) 3.160 1.825 ( -3.584 0.000 1.318) 3.819 1.875 ( -3.436 0.000 -0.236) 3.444 1.881 ( 4.089 0.000 -1.833) 4.481 1.913 ( -0.372 0.000 -0.163) 0.406 1.942 ( -0.598 0.000 -0.363) 0.699 1.983 ( -2.090 0.000 -0.007) 2.090 2.003 ( 0.380 0.000 -0.540) 0.661 2.033 ( -0.685 0.000 -0.305) 0.750 2.044 ( -1.858 0.000 0.978) 2.100 2.066 ( -0.920 0.000 -0.034) 0.921 2.069 ( -1.306 0.000 -0.209) 1.323 2.100 ( -3.270 0.000 -0.801) 3.366 2.155 ( -0.858 0.000 2.004) 2.180 2.157 ( -1.771 0.000 -1.781) 2.512 2.166 ( 2.050 0.000 0.353) 2.080 2.176 ( 1.898 0.000 -0.285) 1.919 2.196 ( 2.563 0.000 -1.420) 2.930 2.237 ( -0.750 0.000 0.978) 1.232 2.275 ( -4.514 0.000 -0.021) 4.514 2.284 ( -0.575 0.000 -1.194) 1.325 2.347 ( -1.237 0.000 -2.341) 2.647 2.410 ( 3.468 0.000 0.578) 3.516 2.424 ( 2.614 0.000 3.213) 4.142 2.488 ( 0.389 0.000 1.558) 1.606 2.490 ( 3.493 0.000 -2.649) 4.383 2.527 ( 1.631 0.000 -0.920) 1.872 2.536 ( 2.024 0.000 -0.869) 2.203 2.550 ( -2.532 0.000 3.028) 3.947 2.598 ( 0.113 0.000 0.677) 0.686 2.648 ( -0.170 0.000 1.740) 1.748 2.670 ( 4.234 0.000 1.149) 4.387 2.682 ( -0.798 0.000 -2.595) 2.715 2.713 ( -1.279 0.000 2.549) 2.852 2.733 ( -0.601 0.000 -1.136) 1.286 2.755 ( -0.028 0.000 -1.450) 1.451 2.767 ( 0.261 0.000 0.152) 0.303 2.768 ( -1.174 0.000 0.950) 1.510 2.805 ( -1.160 0.000 -0.434) 1.238 2.808 ( 1.805 0.000 -3.342) 3.798 2.866 ( -0.574 0.000 -0.891) 1.060 2.883 ( 0.125 0.000 -0.133) 0.183 2.893 ( -2.780 0.000 -0.959) 2.941 2.920 ( 0.365 0.000 -1.209) 1.263 2.961 ( -0.402 0.000 1.925) 1.966 2.972 ( -1.048 0.000 2.652) 2.852 2.982 ( -1.993 0.000 0.046) 1.993 3.000 ( -0.813 0.000 3.515) 3.608 3.049 ( -1.888 0.000 0.105) 1.891 3.050 ( 4.168 0.000 0.632) 4.215 3.067 ( -0.937 0.000 0.762) 1.208 3.078 ( 2.743 0.000 1.107) 2.958 3.081 ( -2.315 0.000 -1.012) 2.527 3.129 ( 0.334 0.000 0.497) 0.598 3.142 ( -0.712 0.000 -2.366) 2.471 3.168 ( -1.821 0.000 -1.007) 2.081 3.176 ( -0.485 0.000 -1.319) 1.406 3.183 ( -0.527 0.000 0.518) 0.739 3.202 ( 0.055 0.000 -0.787) 0.789 3.228 ( -2.310 0.000 0.807) 2.447 3.234 ( 1.030 0.000 -1.158) 1.550 3.243 ( 0.481 0.000 2.980) 3.018 3.262 ( 2.560 0.000 1.123) 2.796 3.274 ( 3.235 0.000 0.460) 3.268 3.308 ( 0.708 0.000 -1.505) 1.663 3.314 ( -1.582 0.000 -1.880) 2.457 3.353 ( 2.088 0.000 -0.610) 2.175 3.363 ( -1.350 0.000 0.715) 1.528 3.370 ( 1.737 0.000 -0.141) 1.743 3.375 ( 0.929 0.000 -3.059) 3.197 3.404 ( 2.078 0.000 -0.725) 2.201 3.423 ( 3.274 0.000 -1.866) 3.768 3.437 ( -0.145 0.000 0.595) 0.612 3.440 ( -0.341 0.000 1.075) 1.128 3.455 ( -0.621 0.000 0.840) 1.045 3.459 ( 1.054 0.000 0.640) 1.233 3.495 ( -3.031 0.000 0.674) 3.105 3.507 ( -0.071 0.000 2.112) 2.114 3.521 ( -0.376 0.000 0.657) 0.757 3.533 ( -0.644 0.000 -0.481) 0.804 3.554 ( 0.606 0.000 -0.590) 0.846 3.568 ( -0.941 0.000 3.389) 3.517 3.588 ( -3.409 0.000 0.803) 3.502 3.601 ( -0.823 0.000 -2.684) 2.807 3.620 ( -3.647 0.000 0.910) 3.759 3.627 ( -1.067 0.000 1.605) 1.927 3.691 ( 1.230 0.000 -0.603) 1.370 3.711 ( 2.581 0.000 1.553) 3.012 3.730 ( 1.428 0.000 -2.065) 2.511 3.760 ( -0.925 0.000 1.514) 1.774 3.777 ( 0.428 0.000 -0.636) 0.766 3.789 ( 0.389 0.000 1.547) 1.596 3.808 ( -2.424 0.000 -0.766) 2.543 3.827 ( -0.394 0.000 0.210) 0.446 3.848 ( 0.443 0.000 0.146) 0.466 3.889 ( 0.486 0.000 0.297) 0.570 3.892 ( -0.518 0.000 -0.368) 0.636 3.923 ( -0.432 0.000 -1.418) 1.483 3.935 ( 1.028 0.000 0.079) 1.031 3.945 ( 0.365 0.000 0.426) 0.561 3.963 ( 1.774 0.000 1.528) 2.341 3.983 ( -0.160 0.000 1.207) 1.217 3.986 ( -0.062 0.000 1.031) 1.033 4.044 ( 0.099 0.000 -0.671) 0.679 4.052 ( 0.630 0.000 1.296) 1.441 4.072 ( 0.886 0.000 1.150) 1.451 4.086 ( -1.707 0.000 -0.591) 1.807 4.096 ( -0.115 0.000 0.021) 0.117 4.110 ( -0.133 0.000 -0.348) 0.372 4.115 ( 1.361 0.000 0.372) 1.411 4.140 ( 1.320 0.000 -1.295) 1.849 4.181 ( -2.313 0.000 1.840) 2.956 4.193 ( -0.815 0.000 -2.487) 2.617 4.226 ( 0.379 0.000 0.248) 0.453 4.238 ( 0.324 0.000 -0.529) 0.620 4.241 ( -2.135 0.000 -0.836) 2.293 4.252 ( 0.144 0.000 0.459) 0.481 4.252 ( -0.044 0.000 -0.196) 0.201 4.271 ( 0.300 0.000 0.301) 0.425 4.285 ( 0.875 0.000 0.137) 0.885 4.289 ( -1.641 0.000 -0.917) 1.880 4.308 ( 0.183 0.000 -0.516) 0.547 4.360 ( 0.895 0.000 1.616) 1.847 4.395 ( -2.239 0.000 3.254) 3.950 4.408 ( 1.994 0.000 -0.526) 2.063 4.443 ( -0.609 0.000 0.815) 1.017 4.472 ( 0.423 0.000 1.025) 1.109 4.509 ( -0.538 0.000 0.361) 0.648 4.525 ( -0.034 0.000 -0.331) 0.333 4.530 ( -0.592 0.000 0.049) 0.594 4.548 ( 0.377 0.000 -0.354) 0.517 4.569 ( -0.869 0.000 0.118) 0.877 4.599 ( -2.181 0.000 0.312) 2.203 4.603 ( -2.134 0.000 -0.248) 2.149 4.854 ( 1.088 0.000 0.301) 1.129 4.867 ( 0.896 0.000 -0.365) 0.968 4.874 ( 1.646 0.000 0.360) 1.685 4.897 ( 1.774 0.000 -0.788) 1.941 4.903 ( -0.565 0.000 -0.120) 0.578 4.913 ( -1.129 0.000 -0.587) 1.272 4.956 ( -1.107 0.000 0.983) 1.481 4.988 ( -1.407 0.000 -0.570) 1.518 5.535 ( 0.585 0.000 0.366) 0.690 5.542 ( 0.279 0.000 0.147) 0.316 5.571 ( -0.240 0.000 0.863) 0.896 5.577 ( -0.639 0.000 0.987) 1.176 7.365 ( 0.372 0.000 -1.964) 1.999 7.389 ( -0.230 0.000 -2.838) 2.848 7.420 ( -1.169 0.000 -0.806) 1.420 7.445 ( -1.431 0.000 -1.570) 2.124 7.647 ( 1.869 0.000 2.788) 3.357 7.661 ( 1.137 0.000 0.935) 1.472 7.697 ( 0.286 0.000 0.650) 0.710 7.702 ( 1.049 0.000 0.932) 1.403 7.712 ( 0.138 0.000 0.719) 0.732 7.736 ( 2.372 0.000 -0.548) 2.434 7.744 ( -0.739 0.000 2.314) 2.429 7.770 ( -1.435 0.000 1.308) 1.942 7.799 ( 0.292 0.000 -1.522) 1.549 7.825 ( -1.835 0.000 -1.004) 2.091 7.837 ( 1.682 0.000 -0.567) 1.775 7.890 ( 2.075 0.000 -0.360) 2.106 7.898 ( -0.314 0.000 -1.221) 1.260 7.903 ( 1.915 0.000 -1.049) 2.183 7.952 ( 2.232 0.000 0.485) 2.284 7.970 ( 0.818 0.000 -0.580) 1.002 8.060 ( -0.114 0.000 -0.125) 0.169 8.060 ( -0.372 0.000 0.014) 0.372 8.100 ( -0.899 0.000 1.829) 2.038 8.121 ( -0.838 0.000 0.056) 0.840 8.226 ( -0.812 0.000 0.775) 1.123 8.292 ( -1.096 0.000 0.378) 1.159 8.328 ( -0.703 0.000 2.251) 2.358 8.464 ( -3.883 0.000 -2.683) 4.720 8.557 ( 2.796 0.000 0.126) 2.799 8.587 ( 2.740 0.000 -2.006) 3.396 8.685 ( -1.544 0.000 0.349) 1.583 8.697 ( -2.503 0.000 0.111) 2.506 ======================= Grid point 27 (12/27) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -13.894 0.000 5.839) 15.071 0.609 ( 13.894 0.000 5.839) 15.071 0.710 ( -11.224 0.000 7.676) 13.598 0.710 ( 11.224 0.000 7.676) 13.598 0.833 ( -7.372 0.000 -3.886) 8.334 0.833 ( 7.372 0.000 -3.886) 8.334 0.954 ( -2.416 0.000 0.716) 2.520 0.954 ( 2.416 0.000 0.716) 2.520 0.965 ( -6.145 0.000 -3.311) 6.980 0.965 ( 6.145 0.000 -3.311) 6.980 1.030 ( -2.144 0.000 -1.535) 2.637 1.030 ( 2.144 0.000 -1.535) 2.637 1.105 ( -11.491 0.000 0.567) 11.505 1.105 ( 11.491 0.000 0.567) 11.505 1.164 ( -1.117 0.000 0.696) 1.316 1.164 ( 1.117 0.000 0.696) 1.316 1.174 ( -3.310 0.000 -1.233) 3.533 1.174 ( 3.310 0.000 -1.233) 3.533 1.238 ( -0.400 0.000 -1.862) 1.904 1.238 ( 0.400 0.000 -1.862) 1.904 1.277 ( -1.865 0.000 0.160) 1.871 1.277 ( 1.865 0.000 0.160) 1.871 1.280 ( -2.756 0.000 -0.379) 2.782 1.280 ( 2.756 0.000 -0.379) 2.782 1.308 ( -0.898 0.000 0.115) 0.906 1.308 ( 0.898 0.000 0.115) 0.906 1.390 ( -2.641 0.000 -3.458) 4.351 1.390 ( 2.641 0.000 -3.458) 4.351 1.411 ( -5.620 0.000 1.066) 5.720 1.411 ( 5.620 0.000 1.066) 5.720 1.456 ( -1.704 0.000 0.585) 1.802 1.456 ( 1.704 0.000 0.585) 1.802 1.477 ( -2.921 0.000 -1.785) 3.423 1.477 ( 2.921 0.000 -1.785) 3.423 1.507 ( -5.015 0.000 -1.723) 5.303 1.507 ( 5.015 0.000 -1.723) 5.303 1.515 ( -2.300 0.000 -0.472) 2.348 1.515 ( 2.300 0.000 -0.472) 2.348 1.614 ( -1.030 0.000 0.420) 1.112 1.614 ( 1.030 0.000 0.420) 1.112 1.652 ( -1.025 0.000 3.709) 3.848 1.652 ( 1.025 0.000 3.709) 3.848 1.680 ( -2.661 0.000 1.067) 2.867 1.680 ( 2.661 0.000 1.067) 2.867 1.722 ( -1.425 0.000 0.415) 1.484 1.722 ( 1.425 0.000 0.415) 1.484 1.745 ( -0.795 0.000 -0.888) 1.192 1.745 ( 0.795 0.000 -0.888) 1.192 1.769 ( -0.853 0.000 0.908) 1.246 1.769 ( 0.853 0.000 0.908) 1.246 1.818 ( -1.963 0.000 -1.003) 2.204 1.818 ( 1.963 0.000 -1.003) 2.204 1.906 ( -3.536 0.000 -0.073) 3.537 1.906 ( 3.536 0.000 -0.073) 3.537 1.934 ( -1.528 0.000 0.074) 1.529 1.934 ( 1.528 0.000 0.074) 1.529 1.973 ( -2.123 0.000 -0.040) 2.123 1.973 ( 2.123 0.000 -0.040) 2.123 2.023 ( -0.983 0.000 0.597) 1.150 2.023 ( 0.983 0.000 0.597) 1.150 2.030 ( -0.648 0.000 -0.047) 0.650 2.030 ( 0.648 0.000 -0.047) 0.650 2.101 ( -2.603 0.000 -3.012) 3.981 2.101 ( 2.603 0.000 -3.012) 3.981 2.176 ( -2.799 0.000 0.377) 2.825 2.176 ( 2.799 0.000 0.377) 2.825 2.202 ( -0.984 0.000 0.412) 1.067 2.202 ( 0.984 0.000 0.412) 1.067 2.246 ( -2.532 0.000 -0.193) 2.539 2.246 ( 2.532 0.000 -0.193) 2.539 2.293 ( -3.872 0.000 -3.647) 5.319 2.293 ( 3.872 0.000 -3.647) 5.319 2.472 ( -1.835 0.000 3.155) 3.650 2.472 ( 1.835 0.000 3.155) 3.650 2.485 ( -3.753 0.000 1.366) 3.994 2.485 ( 3.753 0.000 1.366) 3.994 2.559 ( -0.493 0.000 -1.727) 1.796 2.559 ( 0.493 0.000 -1.727) 1.796 2.569 ( -3.361 0.000 -2.048) 3.936 2.569 ( 3.361 0.000 -2.048) 3.936 2.661 ( -1.098 0.000 0.985) 1.475 2.661 ( 1.098 0.000 0.985) 1.475 2.707 ( -1.105 0.000 1.697) 2.025 2.707 ( 1.105 0.000 1.697) 2.025 2.721 ( -0.789 0.000 0.863) 1.169 2.721 ( 0.789 0.000 0.863) 1.169 2.779 ( -0.988 0.000 0.443) 1.083 2.779 ( 0.988 0.000 0.443) 1.083 2.817 ( -3.217 0.000 -0.438) 3.247 2.817 ( 3.217 0.000 -0.438) 3.247 2.849 ( -2.026 0.000 -2.256) 3.032 2.849 ( 2.026 0.000 -2.256) 3.032 2.903 ( -1.646 0.000 0.148) 1.652 2.903 ( 1.646 0.000 0.148) 1.652 2.958 ( -0.238 0.000 0.730) 0.768 2.958 ( 0.238 0.000 0.730) 0.768 2.971 ( -1.310 0.000 3.791) 4.011 2.971 ( 1.310 0.000 3.791) 4.011 3.040 ( -1.164 0.000 -1.128) 1.621 3.040 ( 1.164 0.000 -1.128) 1.621 3.072 ( -1.033 0.000 0.115) 1.039 3.072 ( 1.033 0.000 0.115) 1.039 3.129 ( -1.500 0.000 -1.642) 2.224 3.129 ( 1.500 0.000 -1.642) 2.224 3.152 ( -1.757 0.000 -0.684) 1.885 3.152 ( 1.757 0.000 -0.684) 1.885 3.170 ( -0.744 0.000 -2.455) 2.565 3.170 ( 0.744 0.000 -2.455) 2.565 3.221 ( -1.971 0.000 2.429) 3.128 3.221 ( 1.971 0.000 2.429) 3.128 3.225 ( -1.466 0.000 -0.450) 1.534 3.225 ( 1.466 0.000 -0.450) 1.534 3.293 ( -0.906 0.000 -0.572) 1.071 3.293 ( 0.906 0.000 -0.572) 1.071 3.312 ( -2.705 0.000 1.627) 3.157 3.312 ( 2.705 0.000 1.627) 3.157 3.375 ( -4.335 0.000 0.942) 4.437 3.375 ( 4.335 0.000 0.942) 4.437 3.403 ( -2.295 0.000 0.348) 2.321 3.403 ( 2.295 0.000 0.348) 2.321 3.424 ( -2.410 0.000 -0.896) 2.571 3.424 ( 2.410 0.000 -0.896) 2.571 3.427 ( -3.143 0.000 -0.283) 3.156 3.427 ( 3.143 0.000 -0.283) 3.156 3.452 ( -2.894 0.000 1.467) 3.244 3.452 ( 2.894 0.000 1.467) 3.244 3.491 ( -1.720 0.000 0.875) 1.930 3.491 ( 1.720 0.000 0.875) 1.930 3.514 ( -3.097 0.000 -1.533) 3.456 3.514 ( 3.097 0.000 -1.533) 3.456 3.562 ( -0.762 0.000 -0.019) 0.762 3.562 ( 0.762 0.000 -0.019) 0.762 3.568 ( -2.367 0.000 -2.147) 3.195 3.568 ( 2.367 0.000 -2.147) 3.195 3.606 ( -1.410 0.000 2.332) 2.726 3.606 ( 1.410 0.000 2.332) 2.726 3.724 ( -1.855 0.000 0.602) 1.951 3.724 ( 1.855 0.000 0.602) 1.951 3.767 ( -1.615 0.000 -1.325) 2.089 3.767 ( 1.615 0.000 -1.325) 2.089 3.772 ( -2.071 0.000 1.230) 2.408 3.772 ( 2.071 0.000 1.230) 2.408 3.794 ( -1.410 0.000 0.170) 1.420 3.794 ( 1.410 0.000 0.170) 1.420 3.869 ( -1.423 0.000 0.079) 1.425 3.869 ( 1.423 0.000 0.079) 1.425 3.910 ( -1.048 0.000 -1.229) 1.616 3.910 ( 1.048 0.000 -1.229) 1.616 3.947 ( -0.236 0.000 0.159) 0.284 3.947 ( 0.236 0.000 0.159) 0.284 3.980 ( -0.159 0.000 2.012) 2.018 3.980 ( 0.159 0.000 2.012) 2.018 4.013 ( -2.873 0.000 1.384) 3.189 4.013 ( 2.873 0.000 1.384) 3.189 4.065 ( -0.970 0.000 -0.952) 1.359 4.065 ( 0.970 0.000 -0.952) 1.359 4.091 ( -0.455 0.000 -0.134) 0.474 4.091 ( 0.455 0.000 -0.134) 0.474 4.132 ( -2.119 0.000 0.984) 2.337 4.132 ( 2.119 0.000 0.984) 2.337 4.159 ( -2.551 0.000 -0.671) 2.638 4.159 ( 2.551 0.000 -0.671) 2.638 4.184 ( -2.691 0.000 -1.257) 2.970 4.184 ( 2.691 0.000 -1.257) 2.970 4.237 ( -0.634 0.000 -0.103) 0.643 4.237 ( 0.634 0.000 -0.103) 0.643 4.260 ( -1.123 0.000 -0.846) 1.406 4.260 ( 1.123 0.000 -0.846) 1.406 4.268 ( -0.699 0.000 0.846) 1.098 4.268 ( 0.699 0.000 0.846) 1.098 4.302 ( -0.681 0.000 -0.364) 0.772 4.302 ( 0.681 0.000 -0.364) 0.772 4.374 ( -0.456 0.000 2.440) 2.482 4.374 ( 0.456 0.000 2.440) 2.482 4.431 ( -0.520 0.000 0.092) 0.528 4.431 ( 0.520 0.000 0.092) 0.528 4.488 ( -1.177 0.000 0.910) 1.488 4.488 ( 1.177 0.000 0.910) 1.488 4.536 ( -0.351 0.000 -0.842) 0.912 4.536 ( 0.351 0.000 -0.842) 0.912 4.554 ( -0.517 0.000 -0.242) 0.571 4.554 ( 0.517 0.000 -0.242) 0.571 4.569 ( -1.216 0.000 -0.126) 1.222 4.569 ( 1.216 0.000 -0.126) 1.222 4.881 ( -1.107 0.000 -0.271) 1.140 4.881 ( 1.107 0.000 -0.271) 1.140 4.889 ( -0.521 0.000 -0.103) 0.531 4.889 ( 0.521 0.000 -0.103) 0.531 4.911 ( -1.504 0.000 0.057) 1.505 4.911 ( 1.504 0.000 0.057) 1.505 4.953 ( -1.737 0.000 -0.060) 1.738 4.953 ( 1.737 0.000 -0.060) 1.738 5.545 ( -0.211 0.000 0.142) 0.255 5.545 ( 0.211 0.000 0.142) 0.255 5.569 ( -0.140 0.000 1.021) 1.030 5.569 ( 0.140 0.000 1.021) 1.030 7.375 ( -0.803 0.000 -2.436) 2.565 7.375 ( 0.803 0.000 -2.436) 2.565 7.420 ( -0.887 0.000 -1.729) 1.943 7.420 ( 0.887 0.000 -1.729) 1.943 7.674 ( -0.308 0.000 2.620) 2.638 7.674 ( 0.308 0.000 2.620) 2.638 7.699 ( -0.874 0.000 2.269) 2.431 7.699 ( 0.874 0.000 2.269) 2.431 7.733 ( -1.908 0.000 1.307) 2.313 7.733 ( 1.908 0.000 1.307) 2.313 7.769 ( -2.383 0.000 -0.564) 2.449 7.769 ( 2.383 0.000 -0.564) 2.449 7.784 ( -2.237 0.000 -0.825) 2.385 7.784 ( 2.237 0.000 -0.825) 2.385 7.880 ( -1.715 0.000 -2.102) 2.712 7.880 ( 1.715 0.000 -2.102) 2.712 7.932 ( -0.975 0.000 -0.942) 1.356 7.932 ( 0.975 0.000 -0.942) 1.356 7.970 ( -0.589 0.000 -0.463) 0.749 7.970 ( 0.589 0.000 -0.463) 0.749 8.056 ( -0.210 0.000 0.618) 0.653 8.056 ( 0.210 0.000 0.618) 0.653 8.102 ( -0.874 0.000 0.616) 1.069 8.102 ( 0.874 0.000 0.616) 1.069 8.240 ( -2.485 0.000 2.960) 3.865 8.240 ( 2.485 0.000 2.960) 3.865 8.374 ( -4.343 0.000 -2.074) 4.813 8.374 ( 4.343 0.000 -2.074) 4.813 8.615 ( -1.592 0.000 -0.775) 1.771 8.615 ( 1.592 0.000 -0.775) 1.771 8.655 ( -0.415 0.000 0.296) 0.509 8.655 ( 0.415 0.000 0.296) 0.509 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 0.000 9.586 9.903) 13.782 0.419 ( 0.000 11.939 8.396) 14.595 0.724 ( 0.000 14.583 8.656) 16.958 0.744 ( 0.000 5.248 -3.325) 6.212 0.798 ( 0.000 1.447 -2.904) 3.245 0.824 ( 0.000 4.778 -3.047) 5.667 0.852 ( 0.000 -9.070 -2.700) 9.464 0.896 ( 0.000 -2.333 3.570) 4.265 0.934 ( 0.000 2.593 0.899) 2.745 0.950 ( 0.000 -0.723 -4.198) 4.260 1.003 ( 0.000 -1.891 -1.790) 2.604 1.051 ( 0.000 0.446 1.009) 1.103 1.084 ( 0.000 1.696 2.032) 2.647 1.116 ( 0.000 0.542 -3.209) 3.255 1.128 ( 0.000 -1.092 -2.428) 2.662 1.172 ( 0.000 -1.118 -2.672) 2.896 1.210 ( 0.000 -1.242 -0.194) 1.257 1.231 ( 0.000 -0.653 -0.151) 0.670 1.256 ( 0.000 -0.145 1.636) 1.642 1.268 ( 0.000 -2.148 0.351) 2.176 1.274 ( 0.000 0.091 -2.010) 2.012 1.286 ( 0.000 -2.095 -0.503) 2.155 1.292 ( 0.000 1.075 -0.731) 1.300 1.306 ( 0.000 -2.240 -1.121) 2.505 1.334 ( 0.000 2.403 -1.757) 2.977 1.350 ( 0.000 2.173 -0.052) 2.174 1.390 ( 0.000 -0.789 -1.532) 1.723 1.397 ( 0.000 -0.477 0.148) 0.499 1.413 ( 0.000 -0.516 0.824) 0.972 1.429 ( 0.000 0.575 1.569) 1.671 1.438 ( 0.000 -0.241 -0.689) 0.730 1.457 ( 0.000 1.362 1.886) 2.327 1.479 ( 0.000 0.875 -0.475) 0.996 1.492 ( 0.000 -3.642 -0.483) 3.674 1.504 ( 0.000 -0.809 0.894) 1.205 1.545 ( 0.000 -0.052 1.568) 1.569 1.560 ( 0.000 -3.063 3.619) 4.741 1.561 ( 0.000 -2.694 -1.682) 3.176 1.570 ( 0.000 1.893 -0.465) 1.949 1.587 ( 0.000 0.916 0.332) 0.974 1.647 ( 0.000 -0.075 -1.156) 1.158 1.653 ( 0.000 -1.665 -3.529) 3.902 1.668 ( 0.000 -3.285 -1.076) 3.457 1.705 ( 0.000 -1.867 1.439) 2.357 1.718 ( 0.000 2.442 1.484) 2.858 1.748 ( 0.000 0.179 1.633) 1.642 1.779 ( 0.000 1.236 -3.941) 4.130 1.782 ( 0.000 3.023 0.298) 3.037 1.799 ( 0.000 4.957 -0.236) 4.962 1.800 ( 0.000 0.451 0.168) 0.481 1.820 ( 0.000 3.577 -0.595) 3.626 1.823 ( 0.000 -0.915 -1.040) 1.385 1.894 ( 0.000 -1.152 -0.722) 1.359 1.906 ( 0.000 2.280 1.159) 2.557 1.927 ( 0.000 -2.695 -1.766) 3.223 1.945 ( 0.000 -0.519 -0.412) 0.663 1.961 ( 0.000 0.439 -0.481) 0.651 2.004 ( 0.000 0.345 -2.175) 2.202 2.030 ( 0.000 -1.289 0.716) 1.474 2.060 ( 0.000 -0.882 -1.079) 1.394 2.105 ( 0.000 0.074 2.868) 2.869 2.116 ( 0.000 0.229 -1.882) 1.896 2.121 ( 0.000 -0.706 1.340) 1.514 2.122 ( 0.000 0.985 0.264) 1.020 2.135 ( 0.000 -1.274 2.034) 2.400 2.154 ( 0.000 -1.275 2.802) 3.079 2.191 ( 0.000 1.929 0.469) 1.985 2.194 ( 0.000 0.291 -0.748) 0.802 2.242 ( 0.000 -0.525 -0.541) 0.754 2.253 ( 0.000 -1.636 -0.841) 1.840 2.316 ( 0.000 -1.558 -1.092) 1.902 2.331 ( 0.000 -1.575 -1.783) 2.379 2.407 ( 0.000 2.008 1.077) 2.279 2.407 ( 0.000 3.847 1.816) 4.254 2.485 ( 0.000 -0.632 -1.518) 1.645 2.489 ( 0.000 1.265 -1.396) 1.884 2.551 ( 0.000 4.522 -0.032) 4.522 2.554 ( 0.000 3.302 0.143) 3.305 2.568 ( 0.000 -1.507 2.512) 2.930 2.587 ( 0.000 -0.092 2.360) 2.362 2.632 ( 0.000 2.335 0.447) 2.377 2.669 ( 0.000 1.339 0.726) 1.523 2.701 ( 0.000 -3.372 -3.732) 5.030 2.712 ( 0.000 -0.316 -0.359) 0.478 2.727 ( 0.000 0.773 1.542) 1.725 2.741 ( 0.000 -1.617 -3.521) 3.875 2.762 ( 0.000 2.488 -1.214) 2.768 2.777 ( 0.000 -2.485 -0.473) 2.529 2.790 ( 0.000 0.570 1.227) 1.353 2.799 ( 0.000 -2.253 -0.561) 2.322 2.856 ( 0.000 -0.579 0.272) 0.639 2.887 ( 0.000 -3.021 -0.444) 3.053 2.915 ( 0.000 1.587 -0.459) 1.652 2.926 ( 0.000 0.505 -0.028) 0.506 2.962 ( 0.000 0.107 1.650) 1.653 2.976 ( 0.000 -0.182 1.330) 1.342 2.990 ( 0.000 0.224 1.760) 1.774 3.006 ( 0.000 -1.620 0.409) 1.671 3.009 ( 0.000 -2.307 1.825) 2.942 3.036 ( 0.000 0.908 0.259) 0.944 3.062 ( 0.000 -2.845 0.416) 2.876 3.068 ( 0.000 0.789 2.007) 2.157 3.100 ( 0.000 -4.778 -1.240) 4.937 3.112 ( 0.000 0.461 1.700) 1.761 3.122 ( 0.000 -0.326 -0.386) 0.505 3.139 ( 0.000 0.549 1.475) 1.574 3.150 ( 0.000 -1.162 -0.764) 1.390 3.175 ( 0.000 -0.961 -0.189) 0.979 3.181 ( 0.000 -2.018 -1.888) 2.763 3.205 ( 0.000 -1.812 -1.721) 2.499 3.236 ( 0.000 -0.336 -0.774) 0.844 3.239 ( 0.000 0.637 0.279) 0.695 3.242 ( 0.000 -1.468 0.010) 1.468 3.268 ( 0.000 -2.991 -1.251) 3.242 3.274 ( 0.000 0.736 0.140) 0.749 3.321 ( 0.000 -0.948 0.425) 1.039 3.323 ( 0.000 0.684 -1.841) 1.964 3.354 ( 0.000 -1.689 -1.415) 2.203 3.360 ( 0.000 -1.134 1.710) 2.052 3.371 ( 0.000 1.557 -1.706) 2.310 3.396 ( 0.000 -3.905 1.052) 4.044 3.400 ( 0.000 0.499 -1.488) 1.569 3.433 ( 0.000 -1.293 1.995) 2.377 3.435 ( 0.000 1.464 0.504) 1.548 3.445 ( 0.000 2.277 0.813) 2.418 3.468 ( 0.000 -0.616 -0.957) 1.138 3.487 ( 0.000 2.480 1.477) 2.887 3.544 ( 0.000 1.588 1.008) 1.881 3.547 ( 0.000 3.586 -0.409) 3.609 3.560 ( 0.000 0.943 -0.819) 1.249 3.580 ( 0.000 0.695 1.357) 1.524 3.604 ( 0.000 -0.728 0.992) 1.230 3.613 ( 0.000 0.942 -1.049) 1.410 3.622 ( 0.000 -0.667 1.192) 1.366 3.660 ( 0.000 1.370 -0.285) 1.400 3.666 ( 0.000 -0.374 0.014) 0.375 3.668 ( 0.000 -2.199 -0.173) 2.206 3.696 ( 0.000 1.108 0.091) 1.112 3.700 ( 0.000 1.589 0.499) 1.665 3.726 ( 0.000 -1.219 -0.670) 1.391 3.768 ( 0.000 -0.769 -0.432) 0.882 3.778 ( 0.000 -0.927 1.163) 1.487 3.810 ( 0.000 -3.439 0.476) 3.472 3.822 ( 0.000 -1.148 1.961) 2.272 3.859 ( 0.000 0.345 0.024) 0.346 3.885 ( 0.000 0.902 0.533) 1.048 3.890 ( 0.000 1.112 -1.206) 1.640 3.925 ( 0.000 0.216 0.425) 0.477 3.936 ( 0.000 0.929 -0.994) 1.360 3.965 ( 0.000 0.757 -0.488) 0.901 3.982 ( 0.000 0.886 0.790) 1.187 3.998 ( 0.000 -0.622 -0.351) 0.714 4.000 ( 0.000 3.237 0.158) 3.241 4.015 ( 0.000 0.599 0.594) 0.844 4.062 ( 0.000 0.984 -0.092) 0.988 4.087 ( 0.000 1.393 2.431) 2.802 4.098 ( 0.000 -1.243 -0.666) 1.410 4.108 ( 0.000 1.806 -0.127) 1.810 4.127 ( 0.000 2.121 0.220) 2.132 4.141 ( 0.000 1.032 1.383) 1.725 4.195 ( 0.000 0.394 -1.586) 1.634 4.200 ( 0.000 3.759 -0.824) 3.849 4.214 ( 0.000 0.060 -0.067) 0.090 4.216 ( 0.000 1.673 -0.443) 1.731 4.231 ( 0.000 -0.079 -0.116) 0.141 4.249 ( 0.000 0.390 -0.058) 0.394 4.263 ( 0.000 -0.839 -1.096) 1.381 4.266 ( 0.000 0.487 1.290) 1.379 4.274 ( 0.000 0.237 0.773) 0.808 4.289 ( 0.000 0.981 -1.756) 2.011 4.308 ( 0.000 2.028 -0.413) 2.070 4.324 ( 0.000 0.309 -0.311) 0.438 4.374 ( 0.000 1.718 0.962) 1.970 4.384 ( 0.000 0.684 0.468) 0.829 4.420 ( 0.000 -1.352 -0.138) 1.359 4.432 ( 0.000 -4.040 0.676) 4.096 4.439 ( 0.000 -1.098 1.369) 1.754 4.472 ( 0.000 -4.258 2.936) 5.172 4.487 ( 0.000 -3.152 0.319) 3.168 4.493 ( 0.000 -3.635 0.494) 3.669 4.542 ( 0.000 0.014 -0.002) 0.014 4.544 ( 0.000 -1.342 -0.048) 1.343 4.560 ( 0.000 -1.879 0.672) 1.996 4.593 ( 0.000 -2.385 0.012) 2.385 4.845 ( 0.000 0.224 0.354) 0.419 4.855 ( 0.000 -0.112 -0.292) 0.312 4.860 ( 0.000 0.327 0.293) 0.439 4.875 ( 0.000 -0.296 -0.355) 0.462 4.908 ( 0.000 -0.085 -0.058) 0.104 4.913 ( 0.000 -0.379 -0.140) 0.404 4.994 ( 0.000 0.486 -0.506) 0.702 5.001 ( 0.000 -0.180 -0.424) 0.460 5.536 ( 0.000 0.636 0.467) 0.789 5.542 ( 0.000 0.300 0.202) 0.362 5.575 ( 0.000 0.041 0.593) 0.595 5.577 ( 0.000 -0.349 0.791) 0.865 7.365 ( 0.000 0.645 -1.070) 1.249 7.392 ( 0.000 0.023 -1.683) 1.683 7.419 ( 0.000 -1.181 -1.472) 1.887 7.443 ( 0.000 -1.491 -1.580) 2.173 7.621 ( 0.000 -0.117 1.312) 1.318 7.626 ( 0.000 -0.403 0.654) 0.768 7.682 ( 0.000 0.019 0.153) 0.155 7.697 ( 0.000 -0.521 -0.633) 0.820 7.713 ( 0.000 0.691 0.864) 1.106 7.722 ( 0.000 0.776 0.070) 0.779 7.791 ( 0.000 1.702 0.122) 1.707 7.797 ( 0.000 1.975 0.129) 1.980 7.825 ( 0.000 0.220 1.304) 1.323 7.831 ( 0.000 3.251 2.150) 3.898 7.852 ( 0.000 -1.474 0.575) 1.582 7.864 ( 0.000 0.071 1.267) 1.269 7.876 ( 0.000 0.443 -0.708) 0.836 7.908 ( 0.000 0.615 1.191) 1.340 7.946 ( 0.000 -0.676 -0.726) 0.992 7.954 ( 0.000 -0.259 -2.482) 2.495 8.056 ( 0.000 -0.233 -0.714) 0.751 8.060 ( 0.000 -0.106 -0.826) 0.833 8.106 ( 0.000 -0.051 1.498) 1.499 8.121 ( 0.000 -0.550 0.351) 0.653 8.294 ( 0.000 0.305 0.778) 0.836 8.296 ( 0.000 -0.135 -0.856) 0.867 8.405 ( 0.000 3.877 -3.346) 5.121 8.492 ( 0.000 -1.289 -2.911) 3.183 8.525 ( 0.000 -0.062 0.151) 0.163 8.532 ( 0.000 -0.275 -0.153) 0.315 8.698 ( 0.000 -0.217 0.322) 0.388 8.711 ( 0.000 -1.018 -0.009) 1.018 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 8.759 8.066 6.262) 13.453 0.573 ( 10.089 9.416 6.271) 15.158 0.785 ( 3.892 5.159 -2.875) 7.073 0.812 ( 4.980 5.245 1.501) 7.386 0.839 ( 0.312 -1.169 -2.719) 2.976 0.873 ( 3.204 -2.086 -2.620) 4.634 0.876 ( 5.324 2.545 3.102) 6.666 0.922 ( -0.265 0.306 3.265) 3.290 0.963 ( 3.114 -0.675 1.202) 3.405 0.968 ( -6.505 4.199 1.134) 7.825 0.990 ( -1.915 -0.528 1.217) 2.330 1.003 ( 4.452 -1.219 -1.249) 4.781 1.034 ( 0.778 1.426 -1.676) 2.334 1.104 ( 0.879 -1.879 -3.240) 3.848 1.125 ( -4.473 -2.565 -0.250) 5.163 1.155 ( -1.062 -2.453 -1.304) 2.975 1.165 ( -0.957 0.211 -1.134) 1.499 1.212 ( -1.244 -0.525 0.304) 1.384 1.228 ( -0.661 0.142 -0.757) 1.015 1.255 ( -0.020 -1.451 -2.139) 2.585 1.276 ( 0.110 -0.955 -1.653) 1.912 1.284 ( -0.565 -2.325 0.395) 2.425 1.298 ( -2.744 0.717 0.072) 2.837 1.321 ( 0.272 0.948 0.833) 1.291 1.336 ( 0.161 2.109 -1.039) 2.356 1.346 ( 0.701 0.497 -0.723) 1.123 1.358 ( -1.323 1.308 1.398) 2.327 1.391 ( -1.075 0.792 -0.707) 1.511 1.398 ( -0.398 0.915 0.475) 1.105 1.400 ( -0.868 -1.779 -0.870) 2.162 1.437 ( -0.956 0.625 -1.545) 1.921 1.451 ( -0.657 -0.838 0.664) 1.255 1.474 ( -0.912 -0.328 -1.473) 1.763 1.484 ( -1.187 -0.755 -0.705) 1.573 1.518 ( -0.250 1.284 -0.441) 1.380 1.545 ( 0.085 -2.905 0.764) 3.005 1.578 ( 1.859 -2.622 -0.938) 3.348 1.581 ( 0.502 -0.067 0.564) 0.758 1.599 ( 0.265 1.152 -0.019) 1.182 1.618 ( -1.110 -0.667 -0.174) 1.307 1.633 ( -0.107 -0.172 0.703) 0.732 1.661 ( 0.529 1.225 0.068) 1.336 1.673 ( 0.209 -1.250 -0.639) 1.419 1.689 ( 0.548 -1.946 -0.920) 2.221 1.714 ( 0.937 -0.122 2.275) 2.464 1.734 ( -1.619 2.175 0.948) 2.873 1.740 ( -1.119 0.025 0.781) 1.365 1.764 ( -1.140 0.374 -0.300) 1.237 1.772 ( -2.419 -0.031 0.062) 2.420 1.805 ( 0.198 2.752 -1.403) 3.095 1.818 ( 1.116 1.474 -0.070) 1.850 1.839 ( -0.122 1.922 -0.963) 2.154 1.866 ( -1.597 1.154 1.196) 2.305 1.908 ( 0.094 -1.123 -0.924) 1.458 1.925 ( -0.014 -1.476 0.316) 1.509 1.946 ( -0.395 -1.400 -1.405) 2.023 1.964 ( -0.626 3.185 -0.204) 3.253 1.989 ( -0.059 1.009 -1.247) 1.605 2.048 ( 0.409 0.009 -0.465) 0.620 2.055 ( -0.888 0.431 -0.427) 1.076 2.082 ( -1.036 0.818 0.613) 1.456 2.092 ( -1.061 1.571 1.420) 2.368 2.111 ( -2.240 -0.167 0.119) 2.249 2.122 ( -0.891 -1.375 0.083) 1.640 2.155 ( 1.454 -0.917 -0.241) 1.736 2.157 ( -0.913 -1.053 0.120) 1.399 2.170 ( 0.897 -1.366 1.253) 2.059 2.185 ( 0.665 -0.337 -1.160) 1.378 2.224 ( -1.188 -0.828 0.107) 1.452 2.254 ( -0.994 -1.802 -0.768) 2.197 2.269 ( -3.625 -0.367 -0.684) 3.707 2.326 ( -1.203 -1.858 -2.690) 3.484 2.415 ( 1.877 1.820 1.168) 2.864 2.446 ( 2.122 1.800 2.395) 3.671 2.470 ( 0.567 -0.035 -1.387) 1.498 2.502 ( 0.822 -0.039 0.942) 1.250 2.559 ( 1.226 2.018 0.503) 2.414 2.577 ( 0.346 3.317 1.410) 3.621 2.601 ( 1.074 3.346 0.355) 3.532 2.615 ( 2.257 -0.480 0.783) 2.436 2.650 ( 1.564 0.481 -0.544) 1.725 2.669 ( -0.204 0.294 0.323) 0.482 2.684 ( -1.876 -0.214 -1.939) 2.707 2.699 ( -0.216 -2.661 -1.521) 3.073 2.720 ( -0.041 0.928 1.930) 2.142 2.747 ( -0.957 -1.281 0.410) 1.651 2.753 ( -0.413 -0.732 -0.779) 1.146 2.775 ( 1.408 0.616 -0.501) 1.616 2.787 ( 0.421 -0.838 -0.452) 1.041 2.800 ( -0.135 -1.353 -0.162) 1.369 2.842 ( -1.061 -1.188 -0.538) 1.682 2.881 ( -1.098 -1.830 -0.509) 2.194 2.909 ( 0.042 1.625 0.812) 1.817 2.926 ( -0.101 1.257 -0.241) 1.284 2.963 ( -0.552 0.068 1.174) 1.299 2.971 ( -0.754 -0.067 1.118) 1.350 2.988 ( -0.028 -0.083 1.918) 1.920 3.010 ( -0.068 -1.645 0.743) 1.806 3.025 ( -0.500 0.213 1.199) 1.316 3.039 ( -1.031 -0.430 1.482) 1.856 3.053 ( 1.505 0.443 -0.652) 1.699 3.081 ( 0.659 0.017 -0.752) 1.000 3.085 ( 0.975 -2.886 0.451) 3.080 3.120 ( -0.559 -1.475 -0.066) 1.579 3.122 ( -0.155 0.025 -1.651) 1.659 3.141 ( 0.075 -1.092 -0.704) 1.301 3.145 ( 0.083 -0.865 0.813) 1.190 3.170 ( 0.212 -0.898 -1.178) 1.497 3.175 ( 0.094 -0.525 -1.243) 1.352 3.192 ( -0.532 -1.338 -0.256) 1.462 3.233 ( -1.027 -0.920 -1.195) 1.824 3.242 ( 1.022 -2.301 0.942) 2.689 3.256 ( 0.337 -0.327 0.242) 0.528 3.279 ( -0.385 -2.903 -0.972) 3.086 3.290 ( 2.675 0.623 1.017) 2.929 3.304 ( -0.010 -1.402 -0.444) 1.470 3.331 ( -0.818 -1.201 -0.594) 1.570 3.346 ( -1.493 -0.454 0.138) 1.566 3.370 ( -0.732 -2.391 -0.361) 2.527 3.381 ( 1.370 0.454 -0.085) 1.446 3.398 ( 0.489 -0.879 -0.078) 1.009 3.406 ( 0.204 0.665 0.798) 1.059 3.414 ( -0.106 -1.455 0.993) 1.765 3.437 ( -0.181 -0.525 0.394) 0.681 3.454 ( 1.475 0.342 -0.145) 1.521 3.480 ( 0.714 2.170 -0.585) 2.358 3.491 ( -0.108 0.408 -0.043) 0.424 3.497 ( -1.925 -0.652 -0.180) 2.041 3.550 ( -1.446 1.634 0.735) 2.302 3.558 ( -1.640 -0.814 2.273) 2.919 3.577 ( 0.600 2.950 -1.257) 3.262 3.595 ( 0.415 1.738 -0.213) 1.800 3.613 ( -1.160 0.765 0.415) 1.450 3.628 ( 0.347 2.740 0.001) 2.762 3.641 ( -0.341 4.042 1.376) 4.284 3.667 ( -0.259 1.905 0.160) 1.929 3.691 ( 1.491 -0.128 -0.264) 1.520 3.702 ( 1.263 -1.047 -0.278) 1.664 3.709 ( 1.345 -0.982 1.063) 1.975 3.736 ( 0.212 -0.673 -0.168) 0.725 3.772 ( 0.057 -0.630 -0.044) 0.634 3.777 ( -0.313 -1.523 0.297) 1.583 3.788 ( -1.031 -1.605 0.488) 1.969 3.822 ( -0.359 -0.909 0.453) 1.077 3.860 ( -0.865 0.812 1.426) 1.855 3.870 ( 0.178 -0.050 0.502) 0.535 3.905 ( 0.635 -0.060 -1.394) 1.533 3.917 ( -1.086 -0.441 -0.744) 1.388 3.941 ( 0.833 0.975 -0.317) 1.322 3.963 ( -0.184 0.487 -0.841) 0.989 3.977 ( 0.080 0.438 0.737) 0.861 3.996 ( -0.209 0.886 -0.212) 0.935 4.012 ( 0.435 2.126 1.135) 2.449 4.026 ( 1.205 -0.255 -0.858) 1.501 4.063 ( 0.235 0.429 -0.185) 0.523 4.098 ( -0.314 0.599 0.556) 0.875 4.101 ( 0.536 1.144 0.800) 1.496 4.112 ( 0.730 2.340 1.734) 3.003 4.129 ( -0.059 0.195 0.585) 0.619 4.132 ( 0.697 1.753 1.029) 2.148 4.170 ( -2.065 3.469 -1.185) 4.207 4.179 ( -1.767 0.523 0.323) 1.870 4.212 ( 0.192 1.733 -1.397) 2.234 4.226 ( 0.365 0.345 -0.938) 1.064 4.229 ( -0.777 -0.721 -0.891) 1.385 4.239 ( -1.345 -0.136 -0.331) 1.392 4.255 ( 0.472 0.773 0.394) 0.988 4.264 ( -0.023 0.162 -0.922) 0.937 4.283 ( 0.199 0.999 0.228) 1.044 4.293 ( 0.020 0.143 -0.527) 0.546 4.299 ( -0.127 1.759 0.560) 1.850 4.324 ( -0.184 0.880 -0.097) 0.904 4.375 ( -0.049 0.483 1.882) 1.943 4.389 ( -0.885 0.730 1.622) 1.986 4.399 ( 0.931 -0.736 0.336) 1.234 4.423 ( -0.715 -1.539 0.223) 1.712 4.441 ( 0.503 -2.805 1.511) 3.225 4.477 ( -0.838 -3.169 0.302) 3.292 4.497 ( 0.497 -2.765 -0.351) 2.831 4.500 ( 1.151 -2.724 -0.294) 2.972 4.541 ( -0.061 -0.323 -0.235) 0.404 4.544 ( -0.353 -2.294 -0.232) 2.332 4.553 ( -0.534 -1.751 0.647) 1.941 4.576 ( -1.455 -1.716 -0.081) 2.251 4.854 ( 0.933 0.090 0.344) 0.999 4.864 ( 0.848 -0.236 -0.215) 0.906 4.880 ( 1.799 0.472 0.144) 1.865 4.895 ( 1.040 -0.242 -0.508) 1.183 4.904 ( -0.286 -0.080 -0.113) 0.318 4.905 ( -0.258 -0.314 -0.079) 0.414 4.972 ( -1.796 0.666 0.014) 1.916 4.987 ( -1.440 -0.192 -0.465) 1.525 5.542 ( 0.571 0.607 0.376) 0.914 5.547 ( 0.422 0.420 0.179) 0.621 5.572 ( -0.254 0.031 0.683) 0.729 5.574 ( -0.278 -0.151 0.786) 0.848 7.368 ( 0.319 0.462 -1.585) 1.681 7.389 ( -0.228 0.123 -2.259) 2.274 7.409 ( -0.615 -0.781 -1.439) 1.749 7.430 ( -1.065 -1.210 -1.751) 2.380 7.639 ( 1.694 -0.306 2.080) 2.699 7.649 ( 1.410 -0.720 1.014) 1.880 7.688 ( 0.230 -0.455 0.893) 1.028 7.696 ( -0.397 -0.651 0.600) 0.970 7.724 ( 1.244 0.543 0.575) 1.474 7.728 ( 1.196 1.202 0.576) 1.791 7.793 ( -1.011 1.707 0.733) 2.115 7.802 ( 0.467 1.405 -0.756) 1.662 7.821 ( -0.152 2.632 1.551) 3.058 7.828 ( -1.303 0.814 0.236) 1.554 7.862 ( 2.007 0.261 0.607) 2.113 7.877 ( 0.812 1.113 -1.736) 2.217 7.885 ( 2.265 -0.252 -0.143) 2.283 7.939 ( 0.484 0.542 -0.675) 0.992 7.946 ( 1.052 -0.772 -0.373) 1.357 7.967 ( 1.207 -0.436 -0.417) 1.350 8.058 ( -0.017 -0.067 -0.093) 0.116 8.059 ( 0.113 0.025 -0.362) 0.380 8.097 ( -0.683 -0.033 1.426) 1.581 8.111 ( -0.863 -0.733 0.253) 1.160 8.262 ( -2.118 1.275 0.732) 2.578 8.298 ( 0.130 -0.125 -1.454) 1.465 8.337 ( -4.150 2.162 1.246) 4.843 8.446 ( -4.138 -1.760 -2.625) 5.207 8.556 ( 2.741 0.010 0.084) 2.743 8.576 ( 2.797 -0.870 -1.142) 3.144 8.679 ( -1.760 -0.389 0.208) 1.815 8.686 ( -2.253 -0.739 0.045) 2.372 ======================= Grid point 32 (15/27) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -10.103 4.971 3.119) 11.684 0.673 ( 10.103 4.971 3.119) 11.684 0.766 ( -8.081 5.522 6.406) 11.698 0.766 ( 8.081 5.522 6.406) 11.698 0.868 ( -3.115 2.786 -2.605) 4.924 0.868 ( 3.115 2.786 -2.605) 4.924 0.919 ( -0.382 -3.919 -1.195) 4.115 0.919 ( 0.382 -3.919 -1.195) 4.115 0.992 ( -2.079 -0.749 -0.347) 2.237 0.992 ( 2.079 -0.749 -0.347) 2.237 1.017 ( -2.549 0.206 -2.604) 3.650 1.017 ( 2.549 0.206 -2.604) 3.650 1.093 ( -1.753 -0.010 -1.810) 2.520 1.093 ( 1.753 -0.010 -1.810) 2.520 1.140 ( -6.349 -0.288 1.138) 6.457 1.140 ( 6.349 -0.288 1.138) 6.457 1.203 ( -1.691 -1.374 0.283) 2.197 1.203 ( 1.691 -1.374 0.283) 2.197 1.223 ( -1.333 -0.751 -0.221) 1.546 1.223 ( 1.333 -0.751 -0.221) 1.546 1.265 ( -5.737 2.714 1.163) 6.452 1.265 ( 5.737 2.714 1.163) 6.452 1.293 ( -2.346 -0.406 0.458) 2.424 1.293 ( 2.346 -0.406 0.458) 2.424 1.319 ( -0.917 0.639 -1.777) 2.100 1.319 ( 0.917 0.639 -1.777) 2.100 1.355 ( -1.502 -1.508 0.477) 2.181 1.355 ( 1.502 -1.508 0.477) 2.181 1.404 ( -2.283 0.337 -1.787) 2.919 1.404 ( 2.283 0.337 -1.787) 2.919 1.443 ( -2.128 -1.398 -2.162) 3.340 1.443 ( 2.128 -1.398 -2.162) 3.340 1.462 ( -1.949 -0.144 -0.843) 2.128 1.462 ( 1.949 -0.144 -0.843) 2.128 1.528 ( -1.476 2.227 1.544) 3.086 1.528 ( 1.476 2.227 1.544) 3.086 1.566 ( -2.331 -0.052 -0.518) 2.388 1.566 ( 2.331 -0.052 -0.518) 2.388 1.603 ( -0.904 -0.170 -0.800) 1.219 1.603 ( 0.904 -0.170 -0.800) 1.219 1.653 ( -1.859 -0.954 1.705) 2.697 1.653 ( 1.859 -0.954 1.705) 2.697 1.681 ( -1.520 -0.183 -0.341) 1.568 1.681 ( 1.520 -0.183 -0.341) 1.568 1.724 ( -1.743 1.769 0.576) 2.550 1.724 ( 1.743 1.769 0.576) 2.550 1.743 ( -0.859 -1.520 -0.552) 1.831 1.743 ( 0.859 -1.520 -0.552) 1.831 1.777 ( -2.329 1.368 1.081) 2.909 1.777 ( 2.329 1.368 1.081) 2.909 1.826 ( -0.658 1.845 -0.838) 2.130 1.826 ( 0.658 1.845 -0.838) 2.130 1.894 ( -2.855 -1.260 1.274) 3.371 1.894 ( 2.855 -1.260 1.274) 3.371 1.929 ( -2.106 -0.634 0.157) 2.205 1.929 ( 2.106 -0.634 0.157) 2.205 1.984 ( -1.649 1.952 -0.323) 2.575 1.984 ( 1.649 1.952 -0.323) 2.575 2.035 ( -1.265 1.451 0.328) 1.953 2.035 ( 1.265 1.451 0.328) 1.953 2.070 ( -0.961 1.971 -0.609) 2.275 2.070 ( 0.961 1.971 -0.609) 2.275 2.093 ( -1.268 -0.650 -1.641) 2.173 2.093 ( 1.268 -0.650 -1.641) 2.173 2.167 ( -0.755 -1.039 -0.888) 1.561 2.167 ( 0.755 -1.039 -0.888) 1.561 2.183 ( -1.190 -2.135 -0.723) 2.549 2.183 ( 1.190 -2.135 -0.723) 2.549 2.226 ( -1.873 -1.124 0.699) 2.294 2.226 ( 1.873 -1.124 0.699) 2.294 2.271 ( -3.880 -2.030 -1.925) 4.783 2.271 ( 3.880 -2.030 -1.925) 4.783 2.458 ( -1.710 0.552 2.111) 2.772 2.458 ( 1.710 0.552 2.111) 2.772 2.496 ( -2.347 0.202 1.022) 2.568 2.496 ( 2.347 0.202 1.022) 2.568 2.581 ( -1.373 2.279 -0.306) 2.678 2.581 ( 1.373 2.279 -0.306) 2.678 2.618 ( -1.309 1.934 -1.285) 2.666 2.618 ( 1.309 1.934 -1.285) 2.666 2.658 ( -1.631 -1.042 0.403) 1.977 2.658 ( 1.631 -1.042 0.403) 1.977 2.693 ( -0.841 -0.363 -0.419) 1.007 2.693 ( 0.841 -0.363 -0.419) 1.007 2.731 ( -1.549 0.940 2.144) 2.807 2.731 ( 1.549 0.940 2.144) 2.807 2.756 ( -1.245 -1.445 0.846) 2.087 2.756 ( 1.245 -1.445 0.846) 2.087 2.810 ( -1.449 -1.063 -0.931) 2.024 2.810 ( 1.449 -1.063 -0.931) 2.024 2.845 ( -2.090 -0.418 -1.436) 2.570 2.845 ( 2.090 -0.418 -1.436) 2.570 2.919 ( -0.857 1.098 1.127) 1.792 2.919 ( 0.857 1.098 1.127) 1.792 2.957 ( -1.424 1.807 1.146) 2.570 2.957 ( 1.424 1.807 1.146) 2.570 2.993 ( -0.687 0.981 2.740) 2.990 2.993 ( 0.687 0.981 2.740) 2.990 3.018 ( -0.752 -1.793 0.218) 1.956 3.018 ( 0.752 -1.793 0.218) 1.956 3.079 ( -0.825 -0.699 -1.420) 1.785 3.079 ( 0.825 -0.699 -1.420) 1.785 3.108 ( -0.903 -0.948 -1.400) 1.917 3.108 ( 0.903 -0.948 -1.400) 1.917 3.133 ( -2.223 -0.542 -1.708) 2.855 3.133 ( 2.223 -0.542 -1.708) 2.855 3.161 ( -0.822 -2.004 -1.122) 2.439 3.161 ( 0.822 -2.004 -1.122) 2.439 3.180 ( -0.652 -0.819 -0.305) 1.090 3.180 ( 0.652 -0.819 -0.305) 1.090 3.252 ( -2.016 -0.176 -0.113) 2.027 3.252 ( 2.016 -0.176 -0.113) 2.027 3.269 ( -1.458 0.125 0.736) 1.638 3.269 ( 1.458 0.125 0.736) 1.638 3.300 ( -1.466 -4.301 0.183) 4.548 3.300 ( 1.466 -4.301 0.183) 4.548 3.327 ( -1.011 -3.923 1.658) 4.377 3.327 ( 1.011 -3.923 1.658) 4.377 3.368 ( -1.798 1.119 0.301) 2.139 3.368 ( 1.798 1.119 0.301) 2.139 3.403 ( -0.418 0.484 0.878) 1.087 3.403 ( 0.418 0.484 0.878) 1.087 3.440 ( -2.181 -1.341 -0.767) 2.673 3.440 ( 2.181 -1.341 -0.767) 2.673 3.463 ( -1.373 1.773 -0.993) 2.452 3.463 ( 1.373 1.773 -0.993) 2.452 3.502 ( -1.108 -1.613 -0.495) 2.018 3.502 ( 1.108 -1.613 -0.495) 2.018 3.532 ( -0.553 0.800 1.103) 1.471 3.532 ( 0.553 0.800 1.103) 1.471 3.575 ( -0.567 2.221 -0.355) 2.320 3.575 ( 0.567 2.221 -0.355) 2.320 3.632 ( -0.324 3.973 0.537) 4.022 3.632 ( 0.324 3.973 0.537) 4.022 3.647 ( -1.764 3.415 0.364) 3.861 3.647 ( 1.764 3.415 0.364) 3.861 3.720 ( -0.757 -0.829 0.355) 1.178 3.720 ( 0.757 -0.829 0.355) 1.178 3.732 ( -1.499 -1.370 0.281) 2.050 3.732 ( 1.499 -1.370 0.281) 2.050 3.772 ( -1.547 -0.898 0.620) 1.893 3.772 ( 1.547 -0.898 0.620) 1.893 3.790 ( -1.487 -0.321 0.359) 1.563 3.790 ( 1.487 -0.321 0.359) 1.563 3.865 ( -0.490 -0.018 0.463) 0.675 3.865 ( 0.490 -0.018 0.463) 0.675 3.908 ( -0.170 -0.485 -1.293) 1.391 3.908 ( 0.170 -0.485 -1.293) 1.391 3.956 ( -0.595 0.634 -0.938) 1.279 3.956 ( 0.595 0.634 -0.938) 1.279 3.986 ( -0.633 0.187 0.642) 0.921 3.986 ( 0.633 0.187 0.642) 0.921 4.030 ( -1.063 0.796 0.471) 1.409 4.030 ( 1.063 0.796 0.471) 1.409 4.077 ( -0.933 0.557 -0.119) 1.093 4.077 ( 0.933 0.557 -0.119) 1.093 4.117 ( -0.901 3.019 1.020) 3.312 4.117 ( 0.901 3.019 1.020) 3.312 4.141 ( -0.340 0.684 0.091) 0.769 4.141 ( 0.340 0.684 0.091) 0.769 4.151 ( -1.041 0.045 0.156) 1.053 4.151 ( 1.041 0.045 0.156) 1.053 4.205 ( -0.560 1.370 -1.004) 1.788 4.205 ( 0.560 1.370 -1.004) 1.788 4.233 ( -0.030 0.031 -0.577) 0.578 4.233 ( 0.030 0.031 -0.577) 0.578 4.260 ( -0.434 0.343 -0.491) 0.740 4.260 ( 0.434 0.343 -0.491) 0.740 4.289 ( -0.459 1.444 0.440) 1.578 4.289 ( 0.459 1.444 0.440) 1.578 4.311 ( -0.905 0.550 0.092) 1.063 4.311 ( 0.905 0.550 0.092) 1.063 4.379 ( -0.626 0.618 1.458) 1.703 4.379 ( 0.626 0.618 1.458) 1.703 4.412 ( -0.530 -1.231 0.447) 1.413 4.412 ( 0.530 -1.231 0.447) 1.413 4.457 ( -1.035 -2.867 0.872) 3.170 4.457 ( 1.035 -2.867 0.872) 3.170 4.511 ( -0.504 -2.868 -0.908) 3.050 4.511 ( 0.504 -2.868 -0.908) 3.050 4.538 ( -0.268 -0.962 -0.316) 1.047 4.538 ( 0.268 -0.962 -0.316) 1.047 4.549 ( -0.727 -1.125 0.225) 1.358 4.549 ( 0.727 -1.125 0.225) 1.358 4.877 ( -1.029 -0.145 0.017) 1.040 4.877 ( 1.029 -0.145 0.017) 1.040 4.885 ( -0.760 -0.296 -0.095) 0.821 4.885 ( 0.760 -0.296 -0.095) 0.821 4.924 ( -1.735 0.867 -0.194) 1.949 4.924 ( 1.735 0.867 -0.194) 1.949 4.950 ( -1.702 -0.329 -0.093) 1.736 4.950 ( 1.702 -0.329 -0.093) 1.736 5.552 ( -0.156 0.595 0.193) 0.645 5.552 ( 0.156 0.595 0.193) 0.645 5.569 ( -0.080 -0.068 0.821) 0.828 5.569 ( 0.080 -0.068 0.821) 0.828 7.378 ( -0.691 0.360 -2.236) 2.367 7.378 ( 0.691 0.360 -2.236) 2.367 7.410 ( -0.715 -0.882 -1.710) 2.053 7.410 ( 0.715 -0.882 -1.710) 2.053 7.668 ( -0.368 -0.258 2.141) 2.188 7.668 ( 0.368 -0.258 2.141) 2.188 7.682 ( -0.053 -0.868 1.935) 2.121 7.682 ( 0.053 -0.868 1.935) 2.121 7.755 ( -1.742 1.034 0.370) 2.059 7.755 ( 1.742 1.034 0.370) 2.059 7.781 ( -2.637 0.598 0.015) 2.704 7.781 ( 2.637 0.598 0.015) 2.704 7.814 ( -0.547 2.698 0.033) 2.753 7.814 ( 0.547 2.698 0.033) 2.753 7.894 ( -0.311 1.100 -1.792) 2.126 7.894 ( 0.311 1.100 -1.792) 2.126 7.929 ( -1.323 -0.238 -0.830) 1.579 7.929 ( 1.323 -0.238 -0.830) 1.579 7.970 ( -0.762 -0.282 0.002) 0.812 7.970 ( 0.762 -0.282 0.002) 0.812 8.059 ( -0.291 0.408 0.631) 0.805 8.059 ( 0.291 0.408 0.631) 0.805 8.094 ( -0.611 -0.774 0.509) 1.110 8.094 ( 0.611 -0.774 0.509) 1.110 8.254 ( -2.038 1.607 1.724) 3.115 8.254 ( 2.038 1.607 1.724) 3.115 8.354 ( -4.164 -1.931 -1.821) 4.938 8.354 ( 4.164 -1.931 -1.821) 4.938 8.615 ( -1.472 0.069 -0.557) 1.575 8.615 ( 1.472 0.069 -0.557) 1.575 8.642 ( -0.726 -1.065 0.203) 1.304 8.642 ( 0.726 -1.065 0.203) 1.304 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 0.000 -10.067 2.349) 10.337 0.603 ( 0.000 10.067 2.349) 10.337 0.676 ( 0.000 -8.816 3.507) 9.488 0.676 ( 0.000 8.816 3.507) 9.488 0.794 ( 0.000 -0.038 -0.194) 0.197 0.794 ( 0.000 0.038 -0.194) 0.197 0.923 ( 0.000 -3.850 -6.360) 7.435 0.923 ( 0.000 3.850 -6.360) 7.435 0.956 ( 0.000 -2.336 -7.255) 7.622 0.956 ( 0.000 2.336 -7.255) 7.622 1.071 ( 0.000 -1.478 1.185) 1.894 1.071 ( 0.000 1.478 1.185) 1.894 1.114 ( 0.000 -4.940 1.961) 5.315 1.114 ( 0.000 4.940 1.961) 5.315 1.182 ( 0.000 -4.429 1.033) 4.548 1.182 ( 0.000 4.429 1.033) 4.548 1.201 ( 0.000 -1.633 -0.647) 1.756 1.201 ( 0.000 1.633 -0.647) 1.756 1.249 ( 0.000 -0.958 2.207) 2.406 1.249 ( 0.000 0.958 2.207) 2.406 1.258 ( 0.000 -0.629 0.255) 0.679 1.258 ( 0.000 0.629 0.255) 0.679 1.272 ( 0.000 -4.655 1.695) 4.954 1.272 ( 0.000 4.655 1.695) 4.954 1.363 ( 0.000 -0.757 -2.493) 2.605 1.363 ( 0.000 0.757 -2.493) 2.605 1.377 ( 0.000 -2.019 -0.600) 2.106 1.377 ( 0.000 2.019 -0.600) 2.106 1.400 ( 0.000 -0.112 -1.294) 1.299 1.400 ( 0.000 0.112 -1.294) 1.299 1.443 ( 0.000 -1.216 0.096) 1.220 1.443 ( 0.000 1.216 0.096) 1.220 1.475 ( 0.000 -0.086 3.123) 3.124 1.475 ( 0.000 0.086 3.123) 3.124 1.508 ( 0.000 -1.001 3.028) 3.189 1.508 ( 0.000 1.001 3.028) 3.189 1.562 ( 0.000 -2.779 0.884) 2.916 1.562 ( 0.000 2.779 0.884) 2.916 1.589 ( 0.000 -3.285 0.081) 3.286 1.589 ( 0.000 3.285 0.081) 3.286 1.627 ( 0.000 -1.663 -1.203) 2.053 1.627 ( 0.000 1.663 -1.203) 2.053 1.668 ( 0.000 -1.355 -2.213) 2.595 1.668 ( 0.000 1.355 -2.213) 2.595 1.749 ( 0.000 -0.768 1.907) 2.056 1.749 ( 0.000 0.768 1.907) 2.056 1.796 ( 0.000 -0.341 -0.943) 1.003 1.796 ( 0.000 0.341 -0.943) 1.003 1.825 ( 0.000 -0.287 -0.547) 0.617 1.825 ( 0.000 0.287 -0.547) 0.617 1.845 ( 0.000 -0.428 -3.956) 3.979 1.845 ( 0.000 0.428 -3.956) 3.979 1.894 ( 0.000 -0.412 -0.587) 0.717 1.894 ( 0.000 0.412 -0.587) 0.717 1.942 ( 0.000 -1.352 0.607) 1.482 1.942 ( 0.000 1.352 0.607) 1.482 1.982 ( 0.000 -1.423 -0.245) 1.444 1.982 ( 0.000 1.423 -0.245) 1.444 2.037 ( 0.000 -1.473 -0.032) 1.474 2.037 ( 0.000 1.473 -0.032) 1.474 2.104 ( 0.000 -0.681 0.228) 0.718 2.104 ( 0.000 0.681 0.228) 0.718 2.110 ( 0.000 -0.480 1.151) 1.248 2.110 ( 0.000 0.480 1.151) 1.248 2.140 ( 0.000 -0.580 1.939) 2.024 2.140 ( 0.000 0.580 1.939) 2.024 2.206 ( 0.000 -0.542 -0.027) 0.543 2.206 ( 0.000 0.542 -0.027) 0.543 2.237 ( 0.000 -0.068 -0.851) 0.854 2.237 ( 0.000 0.068 -0.851) 0.854 2.307 ( 0.000 -0.562 -1.312) 1.427 2.307 ( 0.000 0.562 -1.312) 1.427 2.451 ( 0.000 -2.316 -0.966) 2.509 2.451 ( 0.000 2.316 -0.966) 2.509 2.484 ( 0.000 -2.115 0.537) 2.182 2.484 ( 0.000 2.115 0.537) 2.182 2.570 ( 0.000 -1.156 1.486) 1.883 2.570 ( 0.000 1.156 1.486) 1.883 2.599 ( 0.000 -0.747 -1.680) 1.839 2.599 ( 0.000 0.747 -1.680) 1.839 2.679 ( 0.000 -0.051 1.833) 1.833 2.679 ( 0.000 0.051 1.833) 1.833 2.698 ( 0.000 -1.283 -0.332) 1.326 2.698 ( 0.000 1.283 -0.332) 1.326 2.721 ( 0.000 -2.543 -1.440) 2.922 2.721 ( 0.000 2.543 -1.440) 2.922 2.731 ( 0.000 -1.391 -0.884) 1.648 2.731 ( 0.000 1.391 -0.884) 1.648 2.810 ( 0.000 -2.182 0.080) 2.183 2.810 ( 0.000 2.182 0.080) 2.183 2.840 ( 0.000 -1.125 -0.910) 1.447 2.840 ( 0.000 1.125 -0.910) 1.447 2.936 ( 0.000 -0.282 0.025) 0.283 2.936 ( 0.000 0.282 0.025) 0.283 2.966 ( 0.000 -0.740 0.688) 1.011 2.966 ( 0.000 0.740 0.688) 1.011 2.976 ( 0.000 -0.029 0.150) 0.153 2.976 ( 0.000 0.029 0.150) 0.153 3.017 ( 0.000 -1.838 2.176) 2.848 3.017 ( 0.000 1.838 2.176) 2.848 3.038 ( 0.000 -1.600 0.699) 1.746 3.038 ( 0.000 1.600 0.699) 1.746 3.123 ( 0.000 -2.168 0.722) 2.285 3.123 ( 0.000 2.168 0.722) 2.285 3.129 ( 0.000 -0.247 -1.022) 1.051 3.129 ( 0.000 0.247 -1.022) 1.051 3.147 ( 0.000 -1.514 1.662) 2.248 3.147 ( 0.000 1.514 1.662) 2.248 3.176 ( 0.000 -1.225 -0.238) 1.248 3.176 ( 0.000 1.225 -0.238) 1.248 3.213 ( 0.000 -0.358 1.062) 1.120 3.213 ( 0.000 0.358 1.062) 1.120 3.232 ( 0.000 -0.159 -0.305) 0.344 3.232 ( 0.000 0.159 -0.305) 0.344 3.310 ( 0.000 -2.181 -1.303) 2.541 3.310 ( 0.000 2.181 -1.303) 2.541 3.320 ( 0.000 -2.077 0.684) 2.186 3.320 ( 0.000 2.077 0.684) 2.186 3.350 ( 0.000 -1.371 -1.945) 2.380 3.350 ( 0.000 1.371 -1.945) 2.380 3.397 ( 0.000 -0.661 -0.124) 0.673 3.397 ( 0.000 0.661 -0.124) 0.673 3.421 ( 0.000 -2.080 0.045) 2.081 3.421 ( 0.000 2.080 0.045) 2.081 3.486 ( 0.000 -0.086 0.810) 0.815 3.486 ( 0.000 0.086 0.810) 0.815 3.533 ( 0.000 -2.419 0.758) 2.535 3.533 ( 0.000 2.419 0.758) 2.535 3.587 ( 0.000 -0.446 0.476) 0.652 3.587 ( 0.000 0.446 0.476) 0.652 3.593 ( 0.000 -1.150 -0.242) 1.175 3.593 ( 0.000 1.150 -0.242) 1.175 3.604 ( 0.000 -0.503 -0.170) 0.531 3.604 ( 0.000 0.503 -0.170) 0.531 3.663 ( 0.000 -0.199 -1.474) 1.488 3.663 ( 0.000 0.199 -1.474) 1.488 3.681 ( 0.000 -1.463 1.335) 1.981 3.681 ( 0.000 1.463 1.335) 1.981 3.745 ( 0.000 -1.016 -0.439) 1.107 3.745 ( 0.000 1.016 -0.439) 1.107 3.754 ( 0.000 -1.263 -0.219) 1.282 3.754 ( 0.000 1.263 -0.219) 1.282 3.778 ( 0.000 -0.981 2.377) 2.572 3.778 ( 0.000 0.981 2.377) 2.572 3.886 ( 0.000 -1.745 -0.634) 1.856 3.886 ( 0.000 1.745 -0.634) 1.856 3.914 ( 0.000 -1.302 -0.540) 1.410 3.914 ( 0.000 1.302 -0.540) 1.410 3.952 ( 0.000 -0.910 -0.021) 0.910 3.952 ( 0.000 0.910 -0.021) 0.910 3.987 ( 0.000 -0.327 -0.738) 0.808 3.987 ( 0.000 0.327 -0.738) 0.808 4.050 ( 0.000 -0.170 1.353) 1.364 4.050 ( 0.000 0.170 1.353) 1.364 4.065 ( 0.000 -0.773 -1.830) 1.987 4.065 ( 0.000 0.773 -1.830) 1.987 4.127 ( 0.000 -1.963 2.574) 3.237 4.127 ( 0.000 1.963 2.574) 3.237 4.145 ( 0.000 -0.707 1.111) 1.317 4.145 ( 0.000 0.707 1.111) 1.317 4.214 ( 0.000 -0.456 -0.033) 0.457 4.214 ( 0.000 0.456 -0.033) 0.457 4.239 ( 0.000 -1.814 0.793) 1.980 4.239 ( 0.000 1.814 0.793) 1.980 4.250 ( 0.000 -0.133 -0.537) 0.553 4.250 ( 0.000 0.133 -0.537) 0.553 4.270 ( 0.000 -2.552 -0.792) 2.672 4.270 ( 0.000 2.552 -0.792) 2.672 4.292 ( 0.000 -1.943 -0.745) 2.081 4.292 ( 0.000 1.943 -0.745) 2.081 4.321 ( 0.000 -1.903 0.257) 1.920 4.321 ( 0.000 1.903 0.257) 1.920 4.385 ( 0.000 -0.436 0.914) 1.013 4.385 ( 0.000 0.436 0.914) 1.013 4.400 ( 0.000 -4.192 0.433) 4.215 4.400 ( 0.000 4.192 0.433) 4.215 4.430 ( 0.000 -2.305 -0.378) 2.336 4.430 ( 0.000 2.305 -0.378) 2.336 4.445 ( 0.000 -0.747 -0.658) 0.995 4.445 ( 0.000 0.747 -0.658) 0.995 4.528 ( 0.000 -0.434 0.643) 0.776 4.528 ( 0.000 0.434 0.643) 0.776 4.554 ( 0.000 -1.302 -0.015) 1.302 4.554 ( 0.000 1.302 -0.015) 1.302 4.851 ( 0.000 -0.300 0.019) 0.301 4.851 ( 0.000 0.300 0.019) 0.301 4.868 ( 0.000 -0.413 0.032) 0.414 4.868 ( 0.000 0.413 0.032) 0.414 4.908 ( 0.000 -0.084 -0.135) 0.159 4.908 ( 0.000 0.084 -0.135) 0.159 4.997 ( 0.000 -0.145 -0.281) 0.316 4.997 ( 0.000 0.145 -0.281) 0.316 5.545 ( 0.000 -0.169 0.389) 0.424 5.545 ( 0.000 0.169 0.389) 0.424 5.575 ( 0.000 -0.017 0.438) 0.438 5.575 ( 0.000 0.017 0.438) 0.438 7.382 ( 0.000 -0.921 -0.874) 1.270 7.382 ( 0.000 0.921 -0.874) 1.270 7.417 ( 0.000 -0.853 -2.306) 2.459 7.417 ( 0.000 0.853 -2.306) 2.459 7.621 ( 0.000 -0.106 0.850) 0.857 7.621 ( 0.000 0.106 0.850) 0.857 7.687 ( 0.000 -0.418 -0.336) 0.536 7.687 ( 0.000 0.418 -0.336) 0.536 7.725 ( 0.000 -0.334 0.754) 0.825 7.725 ( 0.000 0.334 0.754) 0.825 7.817 ( 0.000 -0.560 -0.420) 0.700 7.817 ( 0.000 0.560 -0.420) 0.700 7.829 ( 0.000 -0.635 0.831) 1.046 7.829 ( 0.000 0.635 0.831) 1.046 7.869 ( 0.000 -0.881 1.238) 1.519 7.869 ( 0.000 0.881 1.238) 1.519 7.909 ( 0.000 -3.427 0.688) 3.496 7.909 ( 0.000 3.427 0.688) 3.496 7.928 ( 0.000 -1.198 0.140) 1.206 7.928 ( 0.000 1.198 0.140) 1.206 8.058 ( 0.000 -0.172 -1.155) 1.168 8.058 ( 0.000 0.172 -1.155) 1.168 8.111 ( 0.000 -0.388 0.860) 0.944 8.111 ( 0.000 0.388 0.860) 0.944 8.292 ( 0.000 -0.036 0.800) 0.801 8.292 ( 0.000 0.036 0.800) 0.801 8.459 ( 0.000 -1.931 -3.365) 3.880 8.459 ( 0.000 1.931 -3.365) 3.880 8.526 ( 0.000 -0.192 0.020) 0.193 8.526 ( 0.000 0.192 0.020) 0.193 8.698 ( 0.000 -0.311 0.041) 0.314 8.698 ( 0.000 0.311 0.041) 0.314 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 5.612 -10.568 1.706) 12.086 0.670 ( 5.612 10.568 1.706) 12.086 0.768 ( 7.261 -8.477 1.480) 11.260 0.768 ( 7.261 8.477 1.480) 11.260 0.840 ( 2.729 -0.686 -1.156) 3.042 0.840 ( 2.729 0.686 -1.156) 3.042 0.906 ( -1.251 -1.107 -1.248) 2.085 0.906 ( -1.251 1.107 -1.248) 2.085 0.994 ( -0.594 -1.536 -1.596) 2.293 0.994 ( -0.594 1.536 -1.596) 2.293 1.039 ( 0.342 -1.640 -2.604) 3.096 1.039 ( 0.342 1.640 -2.604) 3.096 1.085 ( -2.534 -1.515 2.301) 3.744 1.085 ( -2.534 1.515 2.301) 3.744 1.115 ( -2.154 -1.000 -1.359) 2.736 1.115 ( -2.154 1.000 -1.359) 2.736 1.182 ( -0.807 -1.406 -0.569) 1.718 1.182 ( -0.807 1.406 -0.569) 1.718 1.229 ( -0.142 -3.123 -0.564) 3.177 1.229 ( -0.142 3.123 -0.564) 3.177 1.269 ( 0.759 -2.418 2.802) 3.778 1.269 ( 0.759 2.418 2.802) 3.778 1.310 ( 1.137 -1.178 0.767) 1.808 1.310 ( 1.137 1.178 0.767) 1.808 1.350 ( -1.860 -2.835 1.072) 3.556 1.350 ( -1.860 2.835 1.072) 3.556 1.385 ( -1.443 -1.877 -0.610) 2.445 1.385 ( -1.443 1.877 -0.610) 2.445 1.402 ( -0.508 -1.873 -1.217) 2.291 1.402 ( -0.508 1.873 -1.217) 2.291 1.449 ( 1.009 -2.515 -0.780) 2.820 1.449 ( 1.009 2.515 -0.780) 2.820 1.465 ( 1.890 -3.772 0.511) 4.250 1.465 ( 1.890 3.772 0.511) 4.250 1.512 ( -0.525 -2.438 0.566) 2.557 1.512 ( -0.525 2.438 0.566) 2.557 1.551 ( -1.453 -1.765 -0.945) 2.474 1.551 ( -1.453 1.765 -0.945) 2.474 1.626 ( 0.217 -0.521 -0.899) 1.061 1.626 ( 0.217 0.521 -0.899) 1.061 1.647 ( 1.083 -0.991 0.466) 1.540 1.647 ( 1.083 0.991 0.466) 1.540 1.662 ( 1.829 -1.515 0.055) 2.376 1.662 ( 1.829 1.515 0.055) 2.376 1.720 ( -1.534 -1.178 1.254) 2.305 1.720 ( -1.534 1.178 1.254) 2.305 1.756 ( -2.421 -0.689 -0.178) 2.523 1.756 ( -2.421 0.689 -0.178) 2.523 1.827 ( -0.313 -1.385 -0.963) 1.716 1.827 ( -0.313 1.385 -0.963) 1.716 1.842 ( -1.079 -1.871 -1.233) 2.487 1.842 ( -1.079 1.871 -1.233) 2.487 1.902 ( -0.174 -0.255 -0.176) 0.355 1.902 ( -0.174 0.255 -0.176) 0.355 1.911 ( 0.336 -0.718 -0.221) 0.823 1.911 ( 0.336 0.718 -0.221) 0.823 2.011 ( 1.074 -0.680 -0.486) 1.361 2.011 ( 1.074 0.680 -0.486) 1.361 2.057 ( 0.248 -0.851 -0.590) 1.065 2.057 ( 0.248 0.851 -0.590) 1.065 2.088 ( -0.632 -1.282 -0.224) 1.447 2.088 ( -0.632 1.282 -0.224) 1.447 2.103 ( -1.954 -1.598 -0.019) 2.525 2.103 ( -1.954 1.598 -0.019) 2.525 2.133 ( 1.854 -1.160 2.175) 3.084 2.133 ( 1.854 1.160 2.175) 3.084 2.172 ( -2.466 -1.221 0.213) 2.760 2.172 ( -2.466 1.221 0.213) 2.760 2.229 ( -1.437 -0.950 -0.398) 1.768 2.229 ( -1.437 0.950 -0.398) 1.768 2.283 ( -2.315 -1.867 -1.476) 3.320 2.283 ( -2.315 1.867 -1.476) 3.320 2.456 ( 1.138 -1.718 0.064) 2.062 2.456 ( 1.138 1.718 0.064) 2.062 2.495 ( 0.557 -1.632 0.386) 1.767 2.495 ( 0.557 1.632 0.386) 1.767 2.579 ( 0.888 -1.299 0.793) 1.762 2.579 ( 0.888 1.299 0.793) 1.762 2.632 ( 1.702 -0.807 -0.443) 1.935 2.632 ( 1.702 0.807 -0.443) 1.935 2.657 ( -2.010 -1.088 0.413) 2.323 2.657 ( -2.010 1.088 0.413) 2.323 2.694 ( 0.661 -1.376 0.010) 1.527 2.694 ( 0.661 1.376 0.010) 1.527 2.725 ( 0.036 -2.017 -0.583) 2.100 2.725 ( 0.036 2.017 -0.583) 2.100 2.742 ( 0.899 -1.351 0.760) 1.792 2.742 ( 0.899 1.351 0.760) 1.792 2.812 ( -0.501 -3.259 -0.077) 3.298 2.812 ( -0.501 3.259 -0.077) 3.298 2.819 ( -0.179 -1.315 -1.197) 1.787 2.819 ( -0.179 1.315 -1.197) 1.787 2.948 ( 0.422 -2.055 0.750) 2.228 2.948 ( 0.422 2.055 0.750) 2.228 2.964 ( -0.422 -0.512 0.457) 0.806 2.964 ( -0.422 0.512 0.457) 0.806 2.995 ( 1.275 -1.470 0.401) 1.987 2.995 ( 1.275 1.470 0.401) 1.987 3.024 ( 0.307 -0.658 1.149) 1.359 3.024 ( 0.307 0.658 1.149) 1.359 3.049 ( 1.161 -1.768 -0.106) 2.118 3.049 ( 1.161 1.768 -0.106) 2.118 3.101 ( -0.630 -2.350 -0.155) 2.438 3.101 ( -0.630 2.350 -0.155) 2.438 3.114 ( -1.462 -1.279 0.056) 1.943 3.114 ( -1.462 1.279 0.056) 1.943 3.151 ( -0.108 -1.799 0.497) 1.869 3.151 ( -0.108 1.799 0.497) 1.869 3.179 ( 0.706 -1.130 0.346) 1.377 3.179 ( 0.706 1.130 0.346) 1.377 3.210 ( -0.702 -1.193 -1.661) 2.162 3.210 ( -0.702 1.193 -1.661) 2.162 3.257 ( 0.208 -0.987 -0.080) 1.012 3.257 ( 0.208 0.987 -0.080) 1.012 3.284 ( -0.281 -0.990 -0.012) 1.029 3.284 ( -0.281 0.990 -0.012) 1.029 3.321 ( 0.673 -1.308 0.387) 1.521 3.321 ( 0.673 1.308 0.387) 1.521 3.369 ( -0.371 -0.603 1.356) 1.530 3.369 ( -0.371 0.603 1.356) 1.530 3.390 ( 0.500 -0.707 -1.778) 1.977 3.390 ( 0.500 0.707 -1.778) 1.977 3.424 ( -0.026 -2.349 -1.100) 2.594 3.424 ( -0.026 2.349 -1.100) 2.594 3.468 ( -0.806 -2.196 1.654) 2.865 3.468 ( -0.806 2.196 1.654) 2.865 3.509 ( -1.563 -1.309 0.670) 2.146 3.509 ( -1.563 1.309 0.670) 2.146 3.574 ( -0.325 -1.774 -0.740) 1.949 3.574 ( -0.325 1.774 -0.740) 1.949 3.585 ( -0.662 -1.446 -0.494) 1.666 3.585 ( -0.662 1.446 -0.494) 1.666 3.655 ( 2.781 -1.133 1.200) 3.234 3.655 ( 2.781 1.133 1.200) 3.234 3.677 ( 1.089 -0.735 -0.114) 1.319 3.677 ( 1.089 0.735 -0.114) 1.319 3.693 ( 0.887 -1.016 0.697) 1.518 3.693 ( 0.887 1.016 0.697) 1.518 3.732 ( -0.858 -1.984 0.194) 2.170 3.732 ( -0.858 1.984 0.194) 2.170 3.761 ( -0.085 -1.467 0.709) 1.632 3.761 ( -0.085 1.467 0.709) 1.632 3.775 ( 0.335 -2.519 0.321) 2.562 3.775 ( 0.335 2.519 0.321) 2.562 3.885 ( -0.317 -1.060 -0.055) 1.108 3.885 ( -0.317 1.060 -0.055) 1.108 3.895 ( -1.041 -0.373 -0.114) 1.112 3.895 ( -1.041 0.373 -0.114) 1.112 3.962 ( 0.450 -0.580 -1.280) 1.475 3.962 ( 0.450 0.580 -1.280) 1.475 3.984 ( -0.200 -0.821 -1.130) 1.411 3.984 ( -0.200 0.821 -1.130) 1.411 4.048 ( 0.103 -0.024 1.122) 1.127 4.048 ( 0.103 0.024 1.122) 1.127 4.067 ( 0.171 -1.149 -1.350) 1.781 4.067 ( 0.171 1.149 -1.350) 1.781 4.131 ( 0.313 -0.517 2.224) 2.305 4.131 ( 0.313 0.517 2.224) 2.305 4.149 ( 0.639 -0.833 1.712) 2.008 4.149 ( 0.639 0.833 1.712) 2.008 4.204 ( -1.715 -1.305 -0.576) 2.230 4.204 ( -1.715 1.305 -0.576) 2.230 4.224 ( -0.914 -1.003 -0.309) 1.392 4.224 ( -0.914 1.003 -0.309) 1.392 4.254 ( 0.098 -2.076 -0.235) 2.091 4.254 ( 0.098 2.076 -0.235) 2.091 4.276 ( -0.484 -1.951 -0.774) 2.154 4.276 ( -0.484 1.951 -0.774) 2.154 4.284 ( 0.694 -2.491 -0.430) 2.622 4.284 ( 0.694 2.491 -0.430) 2.622 4.317 ( -0.312 -1.681 0.609) 1.815 4.317 ( -0.312 1.681 0.609) 1.815 4.388 ( 0.288 -0.819 1.022) 1.341 4.388 ( 0.288 0.819 1.022) 1.341 4.399 ( -0.185 -3.522 0.468) 3.557 4.399 ( -0.185 3.522 0.468) 3.557 4.435 ( 0.377 -2.705 -0.161) 2.736 4.435 ( 0.377 2.705 -0.161) 2.736 4.446 ( -0.026 -2.740 -0.471) 2.780 4.446 ( -0.026 2.740 -0.471) 2.780 4.525 ( -0.040 -0.471 0.351) 0.589 4.525 ( -0.040 0.471 0.351) 0.589 4.547 ( -0.627 -0.958 -0.137) 1.154 4.547 ( -0.627 0.958 -0.137) 1.154 4.858 ( 0.801 -0.281 0.142) 0.861 4.858 ( 0.801 0.281 0.142) 0.861 4.889 ( 1.422 -0.355 -0.308) 1.497 4.889 ( 1.422 0.355 -0.308) 1.497 4.902 ( -0.140 -0.114 0.083) 0.199 4.902 ( -0.140 0.114 0.083) 0.199 4.981 ( -1.581 -0.345 -0.243) 1.636 4.981 ( -1.581 0.345 -0.243) 1.636 5.552 ( 0.554 -0.124 0.402) 0.695 5.552 ( 0.554 0.124 0.402) 0.695 5.572 ( -0.278 -0.024 0.450) 0.530 5.572 ( -0.278 0.024 0.450) 0.530 7.383 ( 0.176 -0.822 -1.253) 1.510 7.383 ( 0.176 0.822 -1.253) 1.510 7.408 ( -0.821 -0.788 -2.251) 2.522 7.408 ( -0.821 0.788 -2.251) 2.522 7.639 ( 1.533 -0.269 1.396) 2.091 7.639 ( 1.533 0.269 1.396) 2.091 7.687 ( -0.283 -0.264 0.594) 0.709 7.687 ( -0.283 0.264 0.594) 0.709 7.735 ( 1.257 -0.345 0.589) 1.431 7.735 ( 1.257 0.345 0.589) 1.431 7.811 ( -1.218 -0.570 0.334) 1.386 7.811 ( -1.218 0.570 0.334) 1.386 7.847 ( 1.778 -1.189 -1.025) 2.372 7.847 ( 1.778 1.189 -1.025) 2.372 7.882 ( 0.918 -1.175 0.959) 1.773 7.882 ( 0.918 1.175 0.959) 1.773 7.909 ( 0.529 -2.752 0.389) 2.829 7.909 ( 0.529 2.752 0.389) 2.829 7.950 ( 1.545 -1.068 0.071) 1.879 7.950 ( 1.545 1.068 0.071) 1.879 8.060 ( 0.244 -0.091 -0.523) 0.584 8.060 ( 0.244 0.091 -0.523) 0.584 8.099 ( -1.073 -0.333 0.879) 1.427 8.099 ( -1.073 0.333 0.879) 1.427 8.279 ( -0.668 -1.043 0.439) 1.314 8.279 ( -0.668 1.043 0.439) 1.314 8.397 ( -4.965 -2.965 -2.141) 6.166 8.397 ( -4.965 2.965 -2.141) 6.166 8.561 ( 2.727 -0.512 -0.231) 2.784 8.561 ( 2.727 0.512 -0.231) 2.784 8.676 ( -2.058 -0.179 -0.018) 2.066 8.676 ( -2.058 0.179 -0.018) 2.066 ======================= Grid point 39 (18/27) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -5.435 -6.157 -0.625) 8.237 0.789 ( 4.788 -6.022 -0.625) 7.719 0.789 ( -4.788 6.022 -0.625) 7.719 0.789 ( 5.435 6.157 -0.625) 8.237 0.894 ( -2.012 -3.063 2.142) 4.245 0.894 ( 0.626 -2.910 2.142) 3.667 0.894 ( -0.626 2.910 2.142) 3.667 0.894 ( 2.012 3.063 2.142) 4.245 0.973 ( -2.797 -2.158 0.772) 3.616 0.973 ( -0.271 -1.649 0.772) 1.840 0.973 ( 0.271 1.649 0.772) 1.840 0.973 ( 2.797 2.158 0.772) 3.616 1.125 ( -2.417 -1.572 -1.519) 3.259 1.125 ( 1.749 -1.332 -1.519) 2.672 1.125 ( -1.749 1.332 -1.519) 2.672 1.125 ( 2.417 1.572 -1.519) 3.259 1.198 ( -2.905 -2.059 -1.738) 3.962 1.198 ( 1.838 -1.725 -1.738) 3.061 1.198 ( -1.838 1.725 -1.738) 3.061 1.198 ( 2.905 2.059 -1.738) 3.962 1.296 ( -1.346 -1.042 1.414) 2.213 1.296 ( 0.380 -0.818 1.414) 1.677 1.296 ( -0.380 0.818 1.414) 1.677 1.296 ( 1.346 1.042 1.414) 2.213 1.348 ( -3.214 -2.612 -0.249) 4.150 1.348 ( 1.685 -2.225 -0.249) 2.802 1.348 ( -1.685 2.225 -0.249) 2.802 1.348 ( 3.214 2.612 -0.249) 4.150 1.408 ( -2.531 -1.315 -0.717) 2.941 1.408 ( -0.914 -0.580 -0.717) 1.298 1.408 ( 0.914 0.580 -0.717) 1.298 1.408 ( 2.531 1.315 -0.717) 2.941 1.510 ( -0.512 -3.914 -0.815) 4.030 1.510 ( 0.278 -3.908 -0.815) 4.002 1.510 ( -0.278 3.908 -0.815) 4.002 1.510 ( 0.512 3.914 -0.815) 4.030 1.567 ( -3.060 -2.213 -0.030) 3.776 1.567 ( 2.037 -1.896 -0.030) 2.783 1.567 ( -2.037 1.896 -0.030) 2.783 1.567 ( 3.060 2.213 -0.030) 3.776 1.673 ( -1.818 -1.820 0.367) 2.599 1.673 ( 1.632 -1.776 0.367) 2.440 1.673 ( -1.632 1.776 0.367) 2.440 1.673 ( 1.818 1.820 0.367) 2.599 1.723 ( -2.677 -1.690 -0.661) 3.234 1.723 ( -1.329 -1.227 -0.661) 1.926 1.723 ( 1.329 1.227 -0.661) 1.926 1.723 ( 2.677 1.690 -0.661) 3.234 1.833 ( -1.663 -2.123 0.691) 2.784 1.833 ( 1.552 -2.101 0.691) 2.702 1.833 ( -1.552 2.101 0.691) 2.702 1.833 ( 1.663 2.123 0.691) 2.784 1.904 ( -1.277 -1.792 0.611) 2.284 1.904 ( 1.117 -1.765 0.611) 2.176 1.904 ( -1.117 1.765 0.611) 2.176 1.904 ( 1.277 1.792 0.611) 2.284 2.031 ( -1.462 -1.974 0.191) 2.463 2.031 ( 0.469 -1.848 0.191) 1.916 2.031 ( -0.469 1.848 0.191) 1.916 2.031 ( 1.462 1.974 0.191) 2.463 2.093 ( -0.723 -0.304 -1.473) 1.669 2.093 ( -0.574 0.210 -1.473) 1.595 2.093 ( 0.574 -0.210 -1.473) 1.595 2.093 ( 0.723 0.304 -1.473) 1.669 2.144 ( -1.440 -0.638 -1.069) 1.904 2.144 ( -0.760 0.181 -1.069) 1.324 2.144 ( 0.760 -0.181 -1.069) 1.324 2.144 ( 1.440 0.638 -1.069) 1.904 2.231 ( -2.343 -1.500 0.393) 2.809 2.231 ( 0.549 -0.976 0.393) 1.187 2.231 ( -0.549 0.976 0.393) 1.187 2.231 ( 2.343 1.500 0.393) 2.809 2.487 ( -1.303 -1.425 1.114) 2.229 2.487 ( 0.729 -1.319 1.114) 1.874 2.487 ( -0.729 1.319 1.114) 1.874 2.487 ( 1.303 1.425 1.114) 2.229 2.606 ( -1.873 -1.444 0.257) 2.379 2.606 ( 1.590 -1.357 0.257) 2.106 2.606 ( -1.590 1.357 0.257) 2.106 2.606 ( 1.873 1.444 0.257) 2.379 2.677 ( -1.935 -2.308 0.050) 3.012 2.677 ( 1.582 -2.239 0.050) 2.742 2.677 ( -1.582 2.239 0.050) 2.742 2.677 ( 1.935 2.308 0.050) 3.012 2.743 ( -0.868 -1.380 0.045) 1.631 2.743 ( 0.161 -1.312 0.045) 1.323 2.743 ( -0.161 1.312 0.045) 1.323 2.743 ( 0.868 1.380 0.045) 1.631 2.814 ( -0.886 -2.082 -0.119) 2.266 2.814 ( 0.886 -2.082 -0.119) 2.266 2.814 ( -0.886 2.082 -0.119) 2.266 2.814 ( 0.886 2.082 -0.119) 2.266 2.956 ( -0.355 -2.610 1.071) 2.844 2.956 ( 0.313 -2.609 1.071) 2.838 2.956 ( -0.313 2.609 1.071) 2.838 2.956 ( 0.355 2.610 1.071) 2.844 3.016 ( -0.848 -1.540 0.334) 1.789 3.016 ( 0.827 -1.537 0.334) 1.777 3.016 ( -0.827 1.537 0.334) 1.777 3.016 ( 0.848 1.540 0.334) 1.789 3.072 ( -1.853 -3.286 -0.086) 3.774 3.072 ( 1.815 -3.281 -0.086) 3.750 3.072 ( -1.815 3.281 -0.086) 3.750 3.072 ( 1.853 3.286 -0.086) 3.774 3.135 ( -2.322 -1.379 -1.569) 3.123 3.135 ( 2.114 -1.293 -1.569) 2.933 3.135 ( -2.114 1.293 -1.569) 2.933 3.135 ( 2.322 1.379 -1.569) 3.123 3.185 ( -0.218 -1.987 -1.258) 2.361 3.185 ( 0.217 -1.987 -1.258) 2.361 3.185 ( -0.217 1.987 -1.258) 2.361 3.185 ( 0.218 1.987 -1.258) 2.361 3.275 ( -2.083 -1.077 1.981) 3.070 3.275 ( -1.054 -0.594 1.981) 2.321 3.275 ( 1.054 0.594 1.981) 2.321 3.275 ( 2.083 1.077 1.981) 3.070 3.343 ( -1.088 -4.038 0.213) 4.187 3.343 ( 0.029 -4.001 0.213) 4.007 3.343 ( -0.029 4.001 0.213) 4.007 3.343 ( 1.088 4.038 0.213) 4.187 3.407 ( -1.641 -1.169 -1.115) 2.302 3.407 ( 1.586 -1.150 -1.115) 2.254 3.407 ( -1.586 1.150 -1.115) 2.254 3.407 ( 1.641 1.169 -1.115) 2.302 3.483 ( -1.325 -1.486 0.532) 2.061 3.483 ( 0.669 -1.372 0.532) 1.616 3.483 ( -0.669 1.372 0.532) 1.616 3.483 ( 1.325 1.486 0.532) 2.061 3.572 ( -0.545 -1.870 -0.087) 1.950 3.572 ( 0.532 -1.869 -0.087) 1.945 3.572 ( -0.532 1.869 -0.087) 1.945 3.572 ( 0.545 1.870 -0.087) 1.950 3.687 ( -0.382 -1.218 0.860) 1.539 3.687 ( 0.350 -1.216 0.860) 1.530 3.687 ( -0.350 1.216 0.860) 1.530 3.687 ( 0.382 1.218 0.860) 1.539 3.713 ( -0.981 -1.648 0.320) 1.945 3.713 ( 0.955 -1.644 0.320) 1.928 3.713 ( -0.955 1.644 0.320) 1.928 3.713 ( 0.981 1.648 0.320) 1.945 3.770 ( -0.859 -1.197 0.658) 1.613 3.770 ( 0.839 -1.194 0.658) 1.600 3.770 ( -0.839 1.194 0.658) 1.600 3.770 ( 0.859 1.197 0.658) 1.613 3.882 ( -0.392 -1.541 -0.306) 1.619 3.882 ( 0.381 -1.541 -0.306) 1.616 3.882 ( -0.381 1.541 -0.306) 1.616 3.882 ( 0.392 1.541 -0.306) 1.619 3.973 ( -0.589 -0.991 -1.506) 1.896 3.973 ( 0.192 -0.951 -1.506) 1.791 3.973 ( -0.192 0.951 -1.506) 1.791 3.973 ( 0.589 0.991 -1.506) 1.896 4.061 ( -0.343 -1.787 0.189) 1.829 4.061 ( -0.038 -1.779 0.189) 1.789 4.061 ( 0.038 1.779 0.189) 1.789 4.061 ( 0.343 1.787 0.189) 1.829 4.147 ( -1.263 -0.674 1.356) 1.972 4.147 ( 0.469 -0.333 1.356) 1.473 4.147 ( -0.469 0.333 1.356) 1.473 4.147 ( 1.263 0.674 1.356) 1.972 4.194 ( -1.513 -2.394 -0.361) 2.855 4.194 ( 1.513 -2.394 -0.361) 2.855 4.194 ( -1.513 2.394 -0.361) 2.855 4.194 ( 1.513 2.394 -0.361) 2.855 4.261 ( -0.617 -1.420 -0.692) 1.696 4.261 ( 0.519 -1.411 -0.692) 1.654 4.261 ( -0.519 1.411 -0.692) 1.654 4.261 ( 0.617 1.420 -0.692) 1.696 4.306 ( -0.845 -1.119 0.242) 1.423 4.306 ( 0.613 -1.081 0.242) 1.266 4.306 ( -0.613 1.081 0.242) 1.266 4.306 ( 0.845 1.119 0.242) 1.423 4.394 ( -0.256 -2.275 0.844) 2.440 4.394 ( 0.254 -2.275 0.844) 2.440 4.394 ( -0.254 2.275 0.844) 2.440 4.394 ( 0.256 2.275 0.844) 2.440 4.442 ( -0.328 -3.356 -0.079) 3.373 4.442 ( 0.327 -3.356 -0.079) 3.373 4.442 ( -0.327 3.356 -0.079) 3.373 4.442 ( 0.328 3.356 -0.079) 3.373 4.532 ( -0.647 -0.356 -0.116) 0.747 4.532 ( -0.162 -0.170 -0.116) 0.262 4.532 ( 0.162 0.170 -0.116) 0.262 4.532 ( 0.647 0.356 -0.116) 0.747 4.879 ( -1.092 -0.239 0.018) 1.118 4.879 ( -1.009 0.117 0.018) 1.016 4.879 ( 1.009 -0.117 0.018) 1.016 4.879 ( 1.092 0.239 0.018) 1.118 4.939 ( -2.307 -0.601 -0.166) 2.390 4.939 ( -1.991 0.148 -0.166) 2.004 4.939 ( 1.991 -0.148 -0.166) 2.004 4.939 ( 2.307 0.601 -0.166) 2.390 5.564 ( -0.334 -0.399 0.442) 0.683 5.564 ( -0.232 -0.381 0.442) 0.628 5.564 ( 0.232 0.381 0.442) 0.628 5.564 ( 0.334 0.399 0.442) 0.683 7.391 ( -0.650 -0.877 -1.894) 2.186 7.391 ( 0.481 -0.850 -1.894) 2.131 7.391 ( -0.481 0.850 -1.894) 2.131 7.391 ( 0.650 0.877 -1.894) 2.186 7.670 ( -1.212 -0.219 1.839) 2.214 7.670 ( -1.150 -0.106 1.839) 2.172 7.670 ( 1.150 0.106 1.839) 2.172 7.670 ( 1.212 0.219 1.839) 2.214 7.775 ( -2.138 -0.838 0.048) 2.296 7.775 ( -1.332 -0.055 0.048) 1.334 7.775 ( 1.332 0.055 0.048) 1.334 7.775 ( 2.138 0.838 0.048) 2.296 7.876 ( -1.002 -2.686 -0.800) 2.976 7.876 ( 0.914 -2.678 -0.800) 2.941 7.876 ( -0.914 2.678 -0.800) 2.941 7.876 ( 1.002 2.686 -0.800) 2.976 7.949 ( -1.820 -1.630 0.312) 2.463 7.949 ( 0.616 -1.387 0.312) 1.549 7.949 ( -0.616 1.387 0.312) 1.549 7.949 ( 1.820 1.630 0.312) 2.463 8.074 ( -0.794 -0.897 0.584) 1.333 8.074 ( -0.400 -0.829 0.584) 1.090 8.074 ( 0.400 0.829 0.584) 1.090 8.074 ( 0.794 0.897 0.584) 1.333 8.303 ( -3.442 -2.864 -0.673) 4.528 8.303 ( 3.016 -2.741 -0.673) 4.130 8.303 ( -3.016 2.741 -0.673) 4.130 8.303 ( 3.442 2.864 -0.673) 4.528 8.622 ( -2.944 -0.485 -0.128) 2.986 8.622 ( -2.783 -0.065 -0.128) 2.786 8.622 ( 2.783 0.065 -0.128) 2.786 8.622 ( 2.944 0.485 -0.128) 2.986 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 0.000 0.000 -11.375) 11.375 0.512 ( 0.000 0.000 11.375) 11.375 0.535 ( 0.000 0.000 -14.209) 14.209 0.535 ( 0.000 0.000 14.209) 14.209 0.832 ( 0.000 0.000 -3.608) 3.608 0.832 ( 0.000 0.000 3.608) 3.608 0.889 ( 0.000 0.000 -19.083) 19.083 0.889 ( 0.000 0.000 19.083) 19.083 0.969 ( 0.000 0.000 -1.745) 1.745 0.969 ( 0.000 0.000 1.745) 1.745 0.995 ( 0.000 0.000 -3.271) 3.271 0.995 ( 0.000 0.000 3.271) 3.271 1.083 ( 0.000 0.000 -1.845) 1.845 1.083 ( 0.000 0.000 1.845) 1.845 1.133 ( 0.000 0.000 -0.736) 0.736 1.133 ( 0.000 0.000 0.736) 0.736 1.223 ( 0.000 0.000 -0.866) 0.866 1.223 ( 0.000 0.000 0.866) 0.866 1.250 ( 0.000 0.000 -0.348) 0.348 1.250 ( 0.000 0.000 0.348) 0.348 1.265 ( 0.000 0.000 -0.114) 0.114 1.265 ( 0.000 0.000 0.114) 0.114 1.318 ( 0.000 0.000 -1.674) 1.674 1.318 ( 0.000 0.000 1.674) 1.674 1.320 ( 0.000 0.000 -1.718) 1.718 1.320 ( 0.000 0.000 1.718) 1.718 1.406 ( 0.000 0.000 -1.830) 1.830 1.406 ( 0.000 0.000 1.830) 1.830 1.411 ( 0.000 0.000 -0.367) 0.367 1.411 ( 0.000 0.000 0.367) 0.367 1.433 ( 0.000 0.000 -2.468) 2.468 1.433 ( 0.000 0.000 2.468) 2.468 1.441 ( 0.000 0.000 -2.549) 2.549 1.441 ( 0.000 0.000 2.549) 2.549 1.542 ( 0.000 0.000 -0.485) 0.485 1.542 ( 0.000 0.000 0.485) 0.485 1.588 ( 0.000 0.000 -1.590) 1.590 1.588 ( 0.000 0.000 1.590) 1.590 1.610 ( 0.000 0.000 -3.935) 3.935 1.610 ( 0.000 0.000 3.935) 3.935 1.658 ( 0.000 0.000 -0.771) 0.771 1.658 ( 0.000 0.000 0.771) 0.771 1.708 ( 0.000 0.000 -2.836) 2.836 1.708 ( 0.000 0.000 2.836) 2.836 1.713 ( 0.000 0.000 -0.312) 0.312 1.713 ( 0.000 0.000 0.312) 0.312 1.742 ( 0.000 0.000 -2.319) 2.319 1.742 ( 0.000 0.000 2.319) 2.319 1.776 ( 0.000 0.000 -0.045) 0.045 1.776 ( 0.000 0.000 0.045) 0.045 1.802 ( 0.000 0.000 -1.782) 1.782 1.802 ( 0.000 0.000 1.782) 1.782 1.897 ( 0.000 0.000 -1.669) 1.669 1.897 ( 0.000 0.000 1.669) 1.669 1.946 ( 0.000 0.000 -1.935) 1.935 1.946 ( 0.000 0.000 1.935) 1.935 1.968 ( 0.000 0.000 -0.989) 0.989 1.968 ( 0.000 0.000 0.989) 0.989 2.049 ( 0.000 0.000 -0.580) 0.580 2.049 ( 0.000 0.000 0.580) 0.580 2.094 ( 0.000 0.000 -0.726) 0.726 2.094 ( 0.000 0.000 0.726) 0.726 2.127 ( 0.000 0.000 -0.014) 0.014 2.127 ( 0.000 0.000 0.014) 0.014 2.172 ( 0.000 0.000 -0.475) 0.475 2.172 ( 0.000 0.000 0.475) 0.475 2.209 ( 0.000 0.000 -0.045) 0.045 2.209 ( 0.000 0.000 0.045) 0.045 2.262 ( 0.000 0.000 -0.890) 0.890 2.262 ( 0.000 0.000 0.890) 0.890 2.332 ( 0.000 0.000 -0.147) 0.147 2.332 ( 0.000 0.000 0.147) 0.147 2.401 ( 0.000 0.000 -2.724) 2.724 2.401 ( 0.000 0.000 2.724) 2.724 2.454 ( 0.000 0.000 -3.375) 3.375 2.454 ( 0.000 0.000 3.375) 3.375 2.502 ( 0.000 0.000 -0.840) 0.840 2.502 ( 0.000 0.000 0.840) 0.840 2.611 ( 0.000 0.000 -0.759) 0.759 2.611 ( 0.000 0.000 0.759) 0.759 2.667 ( 0.000 0.000 -3.987) 3.987 2.667 ( 0.000 0.000 3.987) 3.987 2.672 ( 0.000 0.000 -2.869) 2.869 2.672 ( 0.000 0.000 2.869) 2.869 2.721 ( 0.000 0.000 -1.904) 1.904 2.721 ( 0.000 0.000 1.904) 1.904 2.786 ( 0.000 0.000 -1.985) 1.985 2.786 ( 0.000 0.000 1.985) 1.985 2.792 ( 0.000 0.000 -1.459) 1.459 2.792 ( 0.000 0.000 1.459) 1.459 2.885 ( 0.000 0.000 -0.646) 0.646 2.885 ( 0.000 0.000 0.646) 0.646 2.899 ( 0.000 0.000 -1.758) 1.758 2.899 ( 0.000 0.000 1.758) 1.758 2.997 ( 0.000 0.000 -1.409) 1.409 2.997 ( 0.000 0.000 1.409) 1.409 3.009 ( 0.000 0.000 -0.251) 0.251 3.009 ( 0.000 0.000 0.251) 0.251 3.069 ( 0.000 0.000 -0.806) 0.806 3.069 ( 0.000 0.000 0.806) 0.806 3.100 ( 0.000 0.000 -0.690) 0.690 3.100 ( 0.000 0.000 0.690) 0.690 3.105 ( 0.000 0.000 -2.029) 2.029 3.105 ( 0.000 0.000 2.029) 2.029 3.157 ( 0.000 0.000 -1.800) 1.800 3.157 ( 0.000 0.000 1.800) 1.800 3.177 ( 0.000 0.000 -2.980) 2.980 3.177 ( 0.000 0.000 2.980) 2.980 3.208 ( 0.000 0.000 -1.262) 1.262 3.208 ( 0.000 0.000 1.262) 1.262 3.238 ( 0.000 0.000 -0.748) 0.748 3.238 ( 0.000 0.000 0.748) 0.748 3.263 ( 0.000 0.000 -1.732) 1.732 3.263 ( 0.000 0.000 1.732) 1.732 3.292 ( 0.000 0.000 -1.061) 1.061 3.292 ( 0.000 0.000 1.061) 1.061 3.311 ( 0.000 0.000 -2.733) 2.733 3.311 ( 0.000 0.000 2.733) 2.733 3.362 ( 0.000 0.000 -1.535) 1.535 3.362 ( 0.000 0.000 1.535) 1.535 3.365 ( 0.000 0.000 -0.747) 0.747 3.365 ( 0.000 0.000 0.747) 0.747 3.444 ( 0.000 0.000 -0.268) 0.268 3.444 ( 0.000 0.000 0.268) 0.268 3.473 ( 0.000 0.000 -0.832) 0.832 3.473 ( 0.000 0.000 0.832) 0.832 3.515 ( 0.000 0.000 -1.028) 1.028 3.515 ( 0.000 0.000 1.028) 1.028 3.547 ( 0.000 0.000 -0.788) 0.788 3.547 ( 0.000 0.000 0.788) 0.788 3.566 ( 0.000 0.000 -1.693) 1.693 3.566 ( 0.000 0.000 1.693) 1.693 3.630 ( 0.000 0.000 -1.637) 1.637 3.630 ( 0.000 0.000 1.637) 1.637 3.668 ( 0.000 0.000 -1.232) 1.232 3.668 ( 0.000 0.000 1.232) 1.232 3.668 ( 0.000 0.000 -1.082) 1.082 3.668 ( 0.000 0.000 1.082) 1.082 3.735 ( 0.000 0.000 -2.498) 2.498 3.735 ( 0.000 0.000 2.498) 2.498 3.813 ( 0.000 0.000 -0.656) 0.656 3.813 ( 0.000 0.000 0.656) 0.656 3.818 ( 0.000 0.000 -2.138) 2.138 3.818 ( 0.000 0.000 2.138) 2.138 3.858 ( 0.000 0.000 -0.680) 0.680 3.858 ( 0.000 0.000 0.680) 0.680 3.904 ( 0.000 0.000 -1.359) 1.359 3.904 ( 0.000 0.000 1.359) 1.359 3.931 ( 0.000 0.000 -0.766) 0.766 3.931 ( 0.000 0.000 0.766) 0.766 3.984 ( 0.000 0.000 -0.917) 0.917 3.984 ( 0.000 0.000 0.917) 0.917 4.001 ( 0.000 0.000 -3.244) 3.244 4.001 ( 0.000 0.000 3.244) 3.244 4.079 ( 0.000 0.000 -2.124) 2.124 4.079 ( 0.000 0.000 2.124) 2.124 4.096 ( 0.000 0.000 -0.322) 0.322 4.096 ( 0.000 0.000 0.322) 0.322 4.115 ( 0.000 0.000 -0.109) 0.109 4.115 ( 0.000 0.000 0.109) 0.109 4.132 ( 0.000 0.000 -4.047) 4.047 4.132 ( 0.000 0.000 4.047) 4.047 4.231 ( 0.000 0.000 -0.849) 0.849 4.231 ( 0.000 0.000 0.849) 0.849 4.254 ( 0.000 0.000 -1.051) 1.051 4.254 ( 0.000 0.000 1.051) 1.051 4.258 ( 0.000 0.000 -1.908) 1.908 4.258 ( 0.000 0.000 1.908) 1.908 4.281 ( 0.000 0.000 -2.184) 2.184 4.281 ( 0.000 0.000 2.184) 2.184 4.281 ( 0.000 0.000 -0.560) 0.560 4.281 ( 0.000 0.000 0.560) 0.560 4.367 ( 0.000 0.000 -0.791) 0.791 4.367 ( 0.000 0.000 0.791) 0.791 4.441 ( 0.000 0.000 -0.671) 0.671 4.441 ( 0.000 0.000 0.671) 0.671 4.493 ( 0.000 0.000 -1.530) 1.530 4.493 ( 0.000 0.000 1.530) 1.530 4.536 ( 0.000 0.000 -0.520) 0.520 4.536 ( 0.000 0.000 0.520) 0.520 4.572 ( 0.000 0.000 -0.678) 0.678 4.572 ( 0.000 0.000 0.678) 0.678 4.637 ( 0.000 0.000 -0.590) 0.590 4.637 ( 0.000 0.000 0.590) 0.590 4.849 ( 0.000 0.000 -0.304) 0.304 4.849 ( 0.000 0.000 0.304) 0.304 4.865 ( 0.000 0.000 -0.612) 0.612 4.865 ( 0.000 0.000 0.612) 0.612 4.916 ( 0.000 0.000 -0.227) 0.227 4.916 ( 0.000 0.000 0.227) 0.227 4.987 ( 0.000 0.000 -1.057) 1.057 4.987 ( 0.000 0.000 1.057) 1.057 5.538 ( 0.000 0.000 -0.454) 0.454 5.538 ( 0.000 0.000 0.454) 0.454 5.586 ( 0.000 0.000 -0.466) 0.466 5.586 ( 0.000 0.000 0.466) 0.466 7.355 ( 0.000 0.000 -1.057) 1.057 7.355 ( 0.000 0.000 1.057) 1.057 7.446 ( 0.000 0.000 -0.455) 0.455 7.446 ( 0.000 0.000 0.455) 0.455 7.640 ( 0.000 0.000 -0.109) 0.109 7.640 ( 0.000 0.000 0.109) 0.109 7.697 ( 0.000 0.000 -0.124) 0.124 7.697 ( 0.000 0.000 0.124) 0.124 7.702 ( 0.000 0.000 -0.280) 0.280 7.702 ( 0.000 0.000 0.280) 0.280 7.777 ( 0.000 0.000 -0.995) 0.995 7.777 ( 0.000 0.000 0.995) 0.995 7.811 ( 0.000 0.000 -1.946) 1.946 7.811 ( 0.000 0.000 1.946) 1.946 7.873 ( 0.000 0.000 -2.214) 2.214 7.873 ( 0.000 0.000 2.214) 2.214 7.881 ( 0.000 0.000 -1.645) 1.645 7.881 ( 0.000 0.000 1.645) 1.645 7.932 ( 0.000 0.000 -1.472) 1.472 7.932 ( 0.000 0.000 1.472) 1.472 8.056 ( 0.000 0.000 -0.078) 0.078 8.056 ( 0.000 0.000 0.078) 0.078 8.130 ( 0.000 0.000 -0.035) 0.035 8.130 ( 0.000 0.000 0.035) 0.035 8.260 ( 0.000 0.000 -2.007) 2.007 8.260 ( 0.000 0.000 2.007) 2.007 8.437 ( 0.000 0.000 -4.649) 4.649 8.437 ( 0.000 0.000 4.649) 4.649 8.531 ( 0.000 0.000 -0.258) 0.258 8.531 ( 0.000 0.000 0.258) 0.258 8.714 ( 0.000 0.000 -0.854) 0.854 8.714 ( 0.000 0.000 0.854) 0.854 ======================= Grid point 52 (20/27) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 5.559 0.000 -10.141) 11.565 0.567 ( 5.559 0.000 10.141) 11.565 0.655 ( 9.937 0.000 -10.528) 14.477 0.655 ( 9.937 0.000 10.528) 14.477 0.887 ( 3.866 0.000 -2.938) 4.856 0.887 ( 3.866 0.000 2.938) 4.856 0.949 ( -7.178 0.000 -3.274) 7.889 0.949 ( -7.178 0.000 3.274) 7.889 0.952 ( 2.852 0.000 -9.329) 9.755 0.952 ( 2.852 0.000 9.329) 9.755 1.014 ( -0.476 0.000 -2.267) 2.316 1.014 ( -0.476 0.000 2.267) 2.316 1.027 ( 3.183 0.000 -6.331) 7.086 1.027 ( 3.183 0.000 6.331) 7.086 1.165 ( 3.380 0.000 -2.395) 4.142 1.165 ( 3.380 0.000 2.395) 4.142 1.196 ( -3.050 0.000 -0.302) 3.065 1.196 ( -3.050 0.000 0.302) 3.065 1.204 ( -3.553 0.000 -2.495) 4.341 1.204 ( -3.553 0.000 2.495) 4.341 1.270 ( 0.586 0.000 -1.723) 1.820 1.270 ( 0.586 0.000 1.723) 1.820 1.283 ( 0.364 0.000 -1.361) 1.409 1.283 ( 0.364 0.000 1.361) 1.409 1.319 ( -0.438 0.000 -0.586) 0.732 1.319 ( -0.438 0.000 0.586) 0.732 1.383 ( -2.181 0.000 -2.711) 3.479 1.383 ( -2.181 0.000 2.711) 3.479 1.393 ( -1.128 0.000 -0.397) 1.196 1.393 ( -1.128 0.000 0.397) 1.196 1.427 ( 0.533 0.000 -0.221) 0.577 1.427 ( 0.533 0.000 0.221) 0.577 1.459 ( 0.825 0.000 -1.593) 1.794 1.459 ( 0.825 0.000 1.593) 1.794 1.561 ( -2.780 0.000 -1.076) 2.981 1.561 ( -2.780 0.000 1.076) 2.981 1.575 ( -1.146 0.000 -1.364) 1.782 1.575 ( -1.146 0.000 1.364) 1.782 1.614 ( -0.158 0.000 -1.021) 1.034 1.614 ( -0.158 0.000 1.021) 1.034 1.686 ( 0.725 0.000 -1.638) 1.791 1.686 ( 0.725 0.000 1.638) 1.791 1.698 ( -0.392 0.000 -2.715) 2.743 1.698 ( -0.392 0.000 2.715) 2.743 1.705 ( 1.748 0.000 -0.642) 1.862 1.705 ( 1.748 0.000 0.642) 1.862 1.734 ( -0.849 0.000 -1.955) 2.131 1.734 ( -0.849 0.000 1.955) 2.131 1.776 ( 0.395 0.000 -0.343) 0.523 1.776 ( 0.395 0.000 0.343) 0.523 1.838 ( 3.437 0.000 -2.406) 4.196 1.838 ( 3.437 0.000 2.406) 4.196 1.855 ( -3.461 0.000 -1.778) 3.891 1.855 ( -3.461 0.000 1.778) 3.891 1.925 ( -0.141 0.000 -1.225) 1.233 1.925 ( -0.141 0.000 1.225) 1.233 1.991 ( -0.163 0.000 -0.731) 0.749 1.991 ( -0.163 0.000 0.731) 0.749 2.040 ( -0.592 0.000 -1.232) 1.367 2.040 ( -0.592 0.000 1.232) 1.367 2.071 ( -1.875 0.000 -1.900) 2.670 2.071 ( -1.875 0.000 1.900) 2.670 2.108 ( -3.406 0.000 -3.018) 4.551 2.108 ( -3.406 0.000 3.018) 4.551 2.176 ( 1.878 0.000 -0.350) 1.911 2.176 ( 1.878 0.000 0.350) 1.911 2.184 ( -1.204 0.000 -0.752) 1.419 2.184 ( -1.204 0.000 0.752) 1.419 2.258 ( -0.509 0.000 -1.445) 1.532 2.258 ( -0.509 0.000 1.445) 1.532 2.292 ( -2.911 0.000 -2.577) 3.888 2.292 ( -2.911 0.000 2.577) 3.888 2.439 ( 3.499 0.000 -2.555) 4.332 2.439 ( 3.499 0.000 2.555) 4.332 2.493 ( 2.182 0.000 -3.327) 3.979 2.493 ( 2.182 0.000 3.327) 3.979 2.514 ( 1.072 0.000 -1.311) 1.694 2.514 ( 1.072 0.000 1.311) 1.694 2.598 ( -2.465 0.000 -1.520) 2.896 2.598 ( -2.465 0.000 1.520) 2.896 2.663 ( 0.614 0.000 -0.512) 0.799 2.663 ( 0.614 0.000 0.512) 0.799 2.699 ( 2.563 0.000 -1.945) 3.217 2.699 ( 2.563 0.000 1.945) 3.217 2.740 ( 0.482 0.000 -0.229) 0.533 2.740 ( 0.482 0.000 0.229) 0.533 2.776 ( 0.140 0.000 -0.487) 0.507 2.776 ( 0.140 0.000 0.487) 0.507 2.788 ( -0.363 0.000 -1.310) 1.360 2.788 ( -0.363 0.000 1.310) 1.360 2.867 ( -2.491 0.000 -1.372) 2.843 2.867 ( -2.491 0.000 1.372) 2.843 2.894 ( 0.797 0.000 -1.242) 1.476 2.894 ( 0.797 0.000 1.242) 1.476 2.986 ( -1.442 0.000 -0.268) 1.467 2.986 ( -1.442 0.000 0.268) 1.467 3.022 ( 1.338 0.000 -2.354) 2.708 3.022 ( 1.338 0.000 2.354) 2.708 3.053 ( -2.246 0.000 -1.046) 2.477 3.053 ( -2.246 0.000 1.046) 2.477 3.067 ( -1.012 0.000 -1.572) 1.869 3.067 ( -1.012 0.000 1.572) 1.869 3.106 ( 0.248 0.000 -1.896) 1.913 3.106 ( 0.248 0.000 1.896) 1.913 3.152 ( -0.977 0.000 -0.355) 1.039 3.152 ( -0.977 0.000 0.355) 1.039 3.157 ( -1.143 0.000 -2.130) 2.417 3.157 ( -1.143 0.000 2.130) 2.417 3.215 ( 0.658 0.000 -1.022) 1.215 3.215 ( 0.658 0.000 1.022) 1.215 3.260 ( -1.439 0.000 -2.463) 2.852 3.260 ( -1.439 0.000 2.463) 2.852 3.277 ( 3.617 0.000 -0.325) 3.632 3.277 ( 3.617 0.000 0.325) 3.632 3.296 ( -0.416 0.000 -2.032) 2.074 3.296 ( -0.416 0.000 2.032) 2.074 3.338 ( 3.691 0.000 -0.227) 3.698 3.338 ( 3.691 0.000 0.227) 3.698 3.368 ( 0.246 0.000 -0.152) 0.289 3.368 ( 0.246 0.000 0.152) 0.289 3.395 ( 2.999 0.000 -0.592) 3.057 3.395 ( 2.999 0.000 0.592) 3.057 3.459 ( -1.059 0.000 -0.732) 1.287 3.459 ( -1.059 0.000 0.732) 1.287 3.462 ( 0.629 0.000 -0.696) 0.938 3.462 ( 0.629 0.000 0.696) 0.938 3.514 ( -2.369 0.000 -1.375) 2.739 3.514 ( -2.369 0.000 1.375) 2.739 3.533 ( 0.654 0.000 -1.081) 1.263 3.533 ( 0.654 0.000 1.081) 1.263 3.548 ( -1.055 0.000 -2.537) 2.748 3.548 ( -1.055 0.000 2.537) 2.748 3.599 ( -3.705 0.000 -0.289) 3.716 3.599 ( -3.705 0.000 0.289) 3.716 3.638 ( -0.932 0.000 -0.569) 1.092 3.638 ( -0.932 0.000 0.569) 1.092 3.695 ( 2.100 0.000 -1.290) 2.465 3.695 ( 2.100 0.000 1.290) 2.465 3.748 ( 1.376 0.000 -2.261) 2.647 3.748 ( 1.376 0.000 2.261) 2.647 3.789 ( -2.197 0.000 -1.363) 2.585 3.789 ( -2.197 0.000 1.363) 2.585 3.816 ( -0.121 0.000 -1.186) 1.192 3.816 ( -0.121 0.000 1.186) 1.192 3.867 ( 0.400 0.000 -1.715) 1.761 3.867 ( 0.400 0.000 1.715) 1.761 3.900 ( -0.318 0.000 -1.011) 1.060 3.900 ( -0.318 0.000 1.011) 1.060 3.940 ( 0.690 0.000 -0.474) 0.837 3.940 ( 0.690 0.000 0.474) 0.837 3.993 ( 0.637 0.000 -0.129) 0.650 3.993 ( 0.637 0.000 0.129) 0.650 4.010 ( 0.968 0.000 -2.773) 2.937 4.010 ( 0.968 0.000 2.773) 2.937 4.075 ( -1.008 0.000 -0.854) 1.321 4.075 ( -1.008 0.000 0.854) 1.321 4.098 ( 0.195 0.000 -1.175) 1.191 4.098 ( 0.195 0.000 1.175) 1.191 4.116 ( 0.916 0.000 -1.112) 1.441 4.116 ( 0.916 0.000 1.112) 1.441 4.134 ( 0.345 0.000 -3.035) 3.055 4.134 ( 0.345 0.000 3.035) 3.055 4.216 ( -2.890 0.000 -1.792) 3.401 4.216 ( -2.890 0.000 1.792) 3.401 4.232 ( 0.202 0.000 -0.449) 0.493 4.232 ( 0.202 0.000 0.449) 0.493 4.265 ( 0.902 0.000 -0.790) 1.199 4.265 ( 0.902 0.000 0.790) 1.199 4.266 ( -1.085 0.000 -1.452) 1.812 4.266 ( -1.085 0.000 1.452) 1.812 4.295 ( 0.374 0.000 -0.789) 0.874 4.295 ( 0.374 0.000 0.789) 0.874 4.390 ( 1.568 0.000 -1.453) 2.138 4.390 ( 1.568 0.000 1.453) 2.138 4.433 ( -0.678 0.000 -1.404) 1.559 4.433 ( -0.678 0.000 1.404) 1.559 4.501 ( 0.656 0.000 -1.355) 1.505 4.501 ( 0.656 0.000 1.355) 1.505 4.526 ( -0.777 0.000 -0.581) 0.970 4.526 ( -0.777 0.000 0.581) 0.970 4.557 ( -1.097 0.000 -1.269) 1.677 4.557 ( -1.097 0.000 1.269) 1.677 4.601 ( -2.439 0.000 -0.059) 2.440 4.601 ( -2.439 0.000 0.059) 2.440 4.859 ( 0.949 0.000 -0.369) 1.018 4.859 ( 0.949 0.000 0.369) 1.018 4.884 ( 1.677 0.000 -0.679) 1.810 4.884 ( 1.677 0.000 0.679) 1.810 4.905 ( -0.876 0.000 -0.332) 0.937 4.905 ( -0.876 0.000 0.332) 0.937 4.974 ( -1.220 0.000 -0.964) 1.555 4.974 ( -1.220 0.000 0.964) 1.555 5.542 ( 0.368 0.000 -0.244) 0.442 5.542 ( 0.368 0.000 0.244) 0.442 5.583 ( -0.255 0.000 -0.260) 0.364 5.583 ( -0.255 0.000 0.260) 0.364 7.351 ( -0.207 0.000 -0.787) 0.814 7.351 ( -0.207 0.000 0.787) 0.814 7.421 ( -1.620 0.000 -0.838) 1.824 7.421 ( -1.620 0.000 0.838) 1.824 7.676 ( 2.492 0.000 -0.352) 2.517 7.676 ( 2.492 0.000 0.352) 2.517 7.709 ( 0.825 0.000 -1.141) 1.408 7.709 ( 0.825 0.000 1.141) 1.408 7.721 ( 1.740 0.000 -1.080) 2.048 7.721 ( 1.740 0.000 1.080) 2.048 7.773 ( -0.420 0.000 -1.428) 1.489 7.773 ( -0.420 0.000 1.428) 1.489 7.799 ( -1.386 0.000 -1.770) 2.248 7.799 ( -1.386 0.000 1.770) 2.248 7.863 ( -0.727 0.000 -2.350) 2.460 7.863 ( -0.727 0.000 2.350) 2.460 7.889 ( 1.500 0.000 -0.588) 1.611 7.889 ( 1.500 0.000 0.588) 1.611 7.960 ( 1.459 0.000 -0.511) 1.547 7.960 ( 1.459 0.000 0.511) 1.547 8.059 ( 0.258 0.000 -0.094) 0.275 8.059 ( 0.258 0.000 0.094) 0.275 8.119 ( -0.835 0.000 -0.436) 0.942 8.119 ( -0.835 0.000 0.436) 0.942 8.260 ( 0.421 0.000 -2.458) 2.494 8.260 ( 0.421 0.000 2.458) 2.494 8.399 ( -3.378 0.000 -4.282) 5.454 8.399 ( -3.378 0.000 4.282) 5.454 8.564 ( 2.710 0.000 -0.729) 2.806 8.564 ( 2.710 0.000 0.729) 2.806 8.692 ( -1.957 0.000 -0.451) 2.008 8.692 ( -1.957 0.000 0.451) 2.008 ======================= Grid point 54 (21/27) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -0.000 0.000 0.000) 0.000 0.726 ( -0.000 0.000 0.000) 0.000 0.737 ( 0.000 0.000 -0.000) 0.000 0.737 ( 0.000 0.000 0.000) 0.000 0.853 ( -0.000 0.000 0.000) 0.000 0.853 ( -0.000 0.000 0.000) 0.000 0.869 ( -0.000 0.000 -0.000) 0.000 0.869 ( 0.000 0.000 -0.000) 0.000 0.959 ( 0.000 0.000 -0.000) 0.000 0.959 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 -0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.135 ( -0.000 0.000 -0.000) 0.000 1.135 ( -0.000 0.000 0.000) 0.000 1.170 ( 0.000 0.000 0.000) 0.000 1.170 ( 0.000 0.000 0.000) 0.000 1.229 ( 0.000 0.000 0.000) 0.000 1.229 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.315 ( -0.000 0.000 -0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.425 ( -0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.507 ( -0.000 0.000 -0.000) 0.000 1.507 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.703 ( -0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 -0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.718 ( -0.000 0.000 -0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.721 ( -0.000 0.000 -0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.935 ( -0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 -0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 -0.000) 0.000 2.045 ( -0.000 0.000 0.000) 0.000 2.050 ( -0.000 0.000 -0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.186 ( -0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.245 ( -0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.250 ( -0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 -0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 -0.000) 0.000 2.519 ( 0.000 0.000 -0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.527 ( -0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 -0.000) 0.000 2.529 ( -0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 -0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.813 ( -0.000 0.000 -0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 -0.000) 0.000 2.819 ( -0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 -0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 -0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 -0.000) 0.000 3.051 ( -0.000 0.000 0.000) 0.000 3.100 ( -0.000 0.000 -0.000) 0.000 3.100 ( -0.000 0.000 0.000) 0.000 3.139 ( -0.000 0.000 -0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 3.263 ( -0.000 0.000 -0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.388 ( -0.000 0.000 0.000) 0.000 3.388 ( -0.000 0.000 0.000) 0.000 3.409 ( -0.000 0.000 -0.000) 0.000 3.409 ( 0.000 0.000 -0.000) 0.000 3.411 ( -0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 -0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.495 ( -0.000 0.000 -0.000) 0.000 3.495 ( -0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 -0.000) 0.000 3.522 ( -0.000 0.000 0.000) 0.000 3.523 ( -0.000 0.000 -0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 -0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 3.748 ( -0.000 0.000 -0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.784 ( -0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 -0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 -0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.044 ( -0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 -0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.152 ( -0.000 0.000 -0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.161 ( 0.000 0.000 -0.000) 0.000 4.161 ( 0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.241 ( -0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 -0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 -0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.295 ( -0.000 0.000 0.000) 0.000 4.295 ( 0.000 0.000 0.000) 0.000 4.415 ( -0.000 0.000 0.000) 0.000 4.415 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 -0.000) 0.000 4.417 ( -0.000 0.000 -0.000) 0.000 4.507 ( 0.000 0.000 -0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 -0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.569 ( 0.000 0.000 0.000) 0.000 4.569 ( 0.000 0.000 0.000) 0.000 4.878 ( -0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 4.888 ( -0.000 0.000 0.000) 0.000 4.888 ( 0.000 0.000 0.000) 0.000 4.912 ( 0.000 0.000 0.000) 0.000 4.912 ( -0.000 0.000 0.000) 0.000 4.952 ( 0.000 0.000 0.000) 0.000 4.952 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 5.579 ( 0.000 0.000 0.000) 0.000 5.579 ( 0.000 0.000 0.000) 0.000 7.349 ( 0.000 0.000 0.000) 0.000 7.349 ( 0.000 0.000 0.000) 0.000 7.403 ( 0.000 0.000 0.000) 0.000 7.403 ( 0.000 0.000 0.000) 0.000 7.708 ( 0.000 0.000 -0.000) 0.000 7.708 ( 0.000 0.000 0.000) 0.000 7.718 ( 0.000 0.000 -0.000) 0.000 7.718 ( 0.000 0.000 0.000) 0.000 7.758 ( -0.000 0.000 0.000) 0.000 7.758 ( 0.000 0.000 0.000) 0.000 7.764 ( 0.000 0.000 0.000) 0.000 7.764 ( 0.000 0.000 0.000) 0.000 7.765 ( -0.000 0.000 -0.000) 0.000 7.765 ( 0.000 0.000 0.000) 0.000 7.854 ( 0.000 0.000 0.000) 0.000 7.854 ( 0.000 0.000 0.000) 0.000 7.920 ( 0.000 0.000 0.000) 0.000 7.920 ( 0.000 0.000 0.000) 0.000 7.967 ( -0.000 0.000 0.000) 0.000 7.967 ( 0.000 0.000 0.000) 0.000 8.062 ( 0.000 0.000 0.000) 0.000 8.062 ( 0.000 0.000 0.000) 0.000 8.108 ( 0.000 0.000 0.000) 0.000 8.108 ( 0.000 0.000 0.000) 0.000 8.283 ( -0.000 0.000 0.000) 0.000 8.283 ( 0.000 0.000 0.000) 0.000 8.340 ( 0.000 0.000 -0.000) 0.000 8.340 ( 0.000 0.000 0.000) 0.000 8.607 ( 0.000 0.000 0.000) 0.000 8.607 ( 0.000 0.000 0.000) 0.000 8.657 ( 0.000 0.000 0.000) 0.000 8.657 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 60 (22/27) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 5.925 -2.163) 6.307 0.572 ( 0.000 5.925 2.163) 6.307 0.637 ( 0.000 6.470 -1.583) 6.661 0.637 ( 0.000 6.470 1.583) 6.661 0.799 ( 0.000 -1.802 -2.211) 2.852 0.799 ( 0.000 -1.802 2.211) 2.852 0.909 ( 0.000 -3.789 -1.942) 4.257 0.909 ( 0.000 -3.789 1.942) 4.257 0.939 ( 0.000 -3.873 -4.453) 5.902 0.939 ( 0.000 -3.873 4.453) 5.902 1.023 ( 0.000 7.019 -6.349) 9.465 1.023 ( 0.000 7.019 6.349) 9.465 1.084 ( 0.000 1.294 -1.149) 1.731 1.084 ( 0.000 1.294 1.149) 1.731 1.125 ( 0.000 0.945 -2.069) 2.275 1.125 ( 0.000 0.945 2.069) 2.275 1.219 ( 0.000 -0.508 -0.958) 1.084 1.219 ( 0.000 -0.508 0.958) 1.084 1.254 ( 0.000 -1.377 -0.712) 1.551 1.254 ( 0.000 -1.377 0.712) 1.551 1.278 ( 0.000 1.344 -0.702) 1.516 1.278 ( 0.000 1.344 0.702) 1.516 1.284 ( 0.000 -1.302 -0.346) 1.347 1.284 ( 0.000 -1.302 0.346) 1.347 1.338 ( 0.000 2.360 -1.300) 2.694 1.338 ( 0.000 2.360 1.300) 2.694 1.390 ( 0.000 -1.252 -1.322) 1.821 1.390 ( 0.000 -1.252 1.322) 1.821 1.415 ( 0.000 -0.692 -0.349) 0.776 1.415 ( 0.000 -0.692 0.349) 0.776 1.456 ( 0.000 -1.080 -1.264) 1.663 1.456 ( 0.000 -1.080 1.264) 1.663 1.492 ( 0.000 2.633 -0.348) 2.656 1.492 ( 0.000 2.633 0.348) 2.656 1.526 ( 0.000 -0.019 -1.773) 1.773 1.526 ( 0.000 -0.019 1.773) 1.773 1.570 ( 0.000 1.950 -0.331) 1.978 1.570 ( 0.000 1.950 0.331) 1.978 1.589 ( 0.000 -1.673 -3.125) 3.544 1.589 ( 0.000 -1.673 3.125) 3.544 1.643 ( 0.000 -4.075 -1.953) 4.519 1.643 ( 0.000 -4.075 1.953) 4.519 1.670 ( 0.000 -1.946 -4.866) 5.241 1.670 ( 0.000 -1.946 4.866) 5.241 1.737 ( 0.000 2.329 -0.408) 2.365 1.737 ( 0.000 2.329 0.408) 2.365 1.774 ( 0.000 1.810 -1.030) 2.082 1.774 ( 0.000 1.810 1.030) 2.082 1.802 ( 0.000 3.218 -0.219) 3.226 1.802 ( 0.000 3.218 0.219) 3.226 1.810 ( 0.000 0.013 -0.003) 0.013 1.810 ( 0.000 0.013 0.003) 0.013 1.894 ( 0.000 -3.057 -1.212) 3.289 1.894 ( 0.000 -3.057 1.212) 3.289 1.928 ( 0.000 1.150 -1.205) 1.666 1.928 ( 0.000 1.150 1.205) 1.666 1.973 ( 0.000 1.221 -1.538) 1.964 1.973 ( 0.000 1.221 1.538) 1.964 2.045 ( 0.000 -0.928 -0.766) 1.203 2.045 ( 0.000 -0.928 0.766) 1.203 2.098 ( 0.000 -0.638 -0.293) 0.702 2.098 ( 0.000 -0.638 0.293) 0.702 2.150 ( 0.000 -0.657 -0.901) 1.116 2.150 ( 0.000 -0.657 0.901) 1.116 2.176 ( 0.000 2.996 -2.049) 3.629 2.176 ( 0.000 2.996 2.049) 3.629 2.182 ( 0.000 -2.193 -0.318) 2.216 2.182 ( 0.000 -2.193 0.318) 2.216 2.242 ( 0.000 -1.049 -0.518) 1.170 2.242 ( 0.000 -1.049 0.518) 1.170 2.302 ( 0.000 -1.476 -0.537) 1.570 2.302 ( 0.000 -1.476 0.537) 1.570 2.441 ( 0.000 0.939 -0.679) 1.159 2.441 ( 0.000 0.939 0.679) 1.159 2.457 ( 0.000 1.829 -0.628) 1.934 2.457 ( 0.000 1.829 0.628) 1.934 2.551 ( 0.000 3.360 -0.144) 3.363 2.551 ( 0.000 3.360 0.144) 3.363 2.614 ( 0.000 -2.094 -0.973) 2.309 2.614 ( 0.000 -2.094 0.973) 2.309 2.642 ( 0.000 0.965 -1.322) 1.636 2.642 ( 0.000 0.965 1.322) 1.636 2.686 ( 0.000 0.524 -2.254) 2.315 2.686 ( 0.000 0.524 2.254) 2.315 2.724 ( 0.000 0.144 -1.819) 1.825 2.724 ( 0.000 0.144 1.819) 1.825 2.762 ( 0.000 -1.316 -1.595) 2.068 2.762 ( 0.000 -1.316 1.595) 2.068 2.801 ( 0.000 0.099 -0.153) 0.182 2.801 ( 0.000 0.099 0.153) 0.182 2.870 ( 0.000 -1.992 -1.240) 2.347 2.870 ( 0.000 -1.992 1.240) 2.347 2.918 ( 0.000 1.006 -0.590) 1.166 2.918 ( 0.000 1.006 0.590) 1.166 2.993 ( 0.000 -0.693 -0.933) 1.162 2.993 ( 0.000 -0.693 0.933) 1.162 3.002 ( 0.000 -0.693 -0.146) 0.709 3.002 ( 0.000 -0.693 0.146) 0.709 3.037 ( 0.000 -1.204 -0.389) 1.266 3.037 ( 0.000 -1.204 0.389) 1.266 3.068 ( 0.000 -2.563 -1.286) 2.868 3.068 ( 0.000 -2.563 1.286) 2.868 3.118 ( 0.000 1.317 -2.830) 3.122 3.118 ( 0.000 1.317 2.830) 3.122 3.127 ( 0.000 -1.462 -0.133) 1.468 3.127 ( 0.000 -1.462 0.133) 1.468 3.161 ( 0.000 -1.479 -0.447) 1.545 3.161 ( 0.000 -1.479 0.447) 1.545 3.179 ( 0.000 -0.615 -1.803) 1.905 3.179 ( 0.000 -0.615 1.803) 1.905 3.226 ( 0.000 0.069 -0.137) 0.153 3.226 ( 0.000 0.069 0.137) 0.153 3.262 ( 0.000 -0.605 -0.908) 1.091 3.262 ( 0.000 -0.605 0.908) 1.091 3.285 ( 0.000 -1.378 -2.900) 3.210 3.285 ( 0.000 -1.378 2.900) 3.210 3.323 ( 0.000 1.173 -0.416) 1.245 3.323 ( 0.000 1.173 0.416) 1.245 3.370 ( 0.000 -0.200 -1.165) 1.182 3.370 ( 0.000 -0.200 1.165) 1.182 3.397 ( 0.000 -2.923 -1.391) 3.237 3.397 ( 0.000 -2.923 1.391) 3.237 3.443 ( 0.000 2.110 -0.249) 2.124 3.443 ( 0.000 2.110 0.249) 2.124 3.461 ( 0.000 -0.607 -0.379) 0.716 3.461 ( 0.000 -0.607 0.379) 0.716 3.515 ( 0.000 4.193 -1.855) 4.586 3.515 ( 0.000 4.193 1.855) 4.586 3.567 ( 0.000 1.254 -0.019) 1.255 3.567 ( 0.000 1.254 0.019) 1.255 3.580 ( 0.000 -1.742 -1.379) 2.222 3.580 ( 0.000 -1.742 1.379) 2.222 3.628 ( 0.000 -1.089 -0.888) 1.405 3.628 ( 0.000 -1.089 0.888) 1.405 3.663 ( 0.000 -0.946 -0.381) 1.020 3.663 ( 0.000 -0.946 0.381) 1.020 3.678 ( 0.000 3.200 -1.519) 3.542 3.678 ( 0.000 3.200 1.519) 3.542 3.721 ( 0.000 -0.231 -1.145) 1.168 3.721 ( 0.000 -0.231 1.145) 1.168 3.772 ( 0.000 -2.413 -1.147) 2.671 3.772 ( 0.000 -2.413 1.147) 2.671 3.830 ( 0.000 -0.992 -0.861) 1.314 3.830 ( 0.000 -0.992 0.861) 1.314 3.870 ( 0.000 0.998 -0.969) 1.391 3.870 ( 0.000 0.998 0.969) 1.391 3.904 ( 0.000 0.138 -1.613) 1.619 3.904 ( 0.000 0.138 1.613) 1.619 3.946 ( 0.000 0.670 -1.262) 1.429 3.946 ( 0.000 0.670 1.262) 1.429 3.990 ( 0.000 -0.295 -0.319) 0.435 3.990 ( 0.000 -0.295 0.319) 0.435 4.014 ( 0.000 1.851 -0.822) 2.025 4.014 ( 0.000 1.851 0.822) 2.025 4.074 ( 0.000 -0.458 -1.340) 1.416 4.074 ( 0.000 -0.458 1.340) 1.416 4.116 ( 0.000 1.972 -0.463) 2.026 4.116 ( 0.000 1.972 0.463) 2.026 4.144 ( 0.000 2.309 -2.275) 3.241 4.144 ( 0.000 2.309 2.275) 3.241 4.176 ( 0.000 3.839 -0.775) 3.917 4.176 ( 0.000 3.839 0.775) 3.917 4.220 ( 0.000 -0.387 -0.565) 0.685 4.220 ( 0.000 -0.387 0.565) 0.685 4.237 ( 0.000 -0.805 -1.617) 1.806 4.237 ( 0.000 -0.805 1.617) 1.806 4.261 ( 0.000 0.233 -1.055) 1.081 4.261 ( 0.000 0.233 1.055) 1.081 4.287 ( 0.000 0.365 -0.068) 0.372 4.287 ( 0.000 0.365 0.068) 0.372 4.308 ( 0.000 1.585 -1.041) 1.897 4.308 ( 0.000 1.585 1.041) 1.897 4.388 ( 0.000 1.809 -0.238) 1.824 4.388 ( 0.000 1.809 0.238) 1.824 4.418 ( 0.000 -2.025 -0.632) 2.122 4.418 ( 0.000 -2.025 0.632) 2.122 4.468 ( 0.000 -2.219 -1.299) 2.572 4.468 ( 0.000 -2.219 1.299) 2.572 4.503 ( 0.000 -4.845 -0.452) 4.866 4.503 ( 0.000 -4.845 0.452) 4.866 4.545 ( 0.000 -1.118 -0.052) 1.119 4.545 ( 0.000 -1.118 0.052) 1.119 4.582 ( 0.000 -2.718 -1.325) 3.024 4.582 ( 0.000 -2.718 1.325) 3.024 4.850 ( 0.000 0.081 -0.249) 0.262 4.850 ( 0.000 0.081 0.249) 0.262 4.867 ( 0.000 0.112 -0.484) 0.497 4.867 ( 0.000 0.112 0.484) 0.497 4.909 ( 0.000 -0.323 -0.186) 0.373 4.909 ( 0.000 -0.323 0.186) 0.373 4.993 ( 0.000 0.220 -0.364) 0.426 4.993 ( 0.000 0.220 0.364) 0.426 5.543 ( 0.000 0.456 -0.217) 0.505 5.543 ( 0.000 0.456 0.217) 0.505 5.583 ( 0.000 -0.218 -0.137) 0.258 5.583 ( 0.000 -0.218 0.137) 0.258 7.361 ( 0.000 0.649 -0.955) 1.155 7.361 ( 0.000 0.649 0.955) 1.155 7.417 ( 0.000 -1.964 -0.967) 2.189 7.417 ( 0.000 -1.964 0.967) 2.189 7.631 ( 0.000 -0.410 -0.045) 0.413 7.631 ( 0.000 -0.410 0.045) 0.413 7.689 ( 0.000 -0.307 -0.413) 0.515 7.689 ( 0.000 -0.307 0.413) 0.515 7.721 ( 0.000 0.880 -0.111) 0.887 7.721 ( 0.000 0.880 0.111) 0.887 7.796 ( 0.000 1.333 -0.223) 1.352 7.796 ( 0.000 1.333 0.223) 1.352 7.847 ( 0.000 0.212 -0.931) 0.955 7.847 ( 0.000 0.212 0.931) 0.955 7.861 ( 0.000 1.597 -1.117) 1.949 7.861 ( 0.000 1.597 1.117) 1.949 7.905 ( 0.000 1.128 -2.847) 3.062 7.905 ( 0.000 1.128 2.847) 3.062 7.930 ( 0.000 -0.216 -1.149) 1.169 7.930 ( 0.000 -0.216 1.149) 1.169 8.050 ( 0.000 -0.401 -0.166) 0.434 8.050 ( 0.000 -0.401 0.166) 0.434 8.123 ( 0.000 -0.346 -0.311) 0.465 8.123 ( 0.000 -0.346 0.311) 0.465 8.286 ( 0.000 1.684 -0.214) 1.698 8.286 ( 0.000 1.684 0.214) 1.698 8.428 ( 0.000 -0.717 -3.696) 3.765 8.428 ( 0.000 -0.717 3.696) 3.765 8.529 ( 0.000 -0.157 -0.197) 0.252 8.529 ( 0.000 -0.157 0.197) 0.252 8.706 ( 0.000 -0.620 -0.487) 0.788 8.706 ( 0.000 -0.620 0.487) 0.788 ======================= Grid point 62 (23/27) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 5.385 4.989 -7.482) 10.482 0.632 ( 5.385 4.989 7.482) 10.482 0.721 ( 7.055 5.332 -4.722) 10.025 0.721 ( 7.055 5.332 4.722) 10.025 0.851 ( 3.679 -3.151 -0.927) 4.932 0.851 ( 3.679 -3.151 0.927) 4.932 0.932 ( -0.832 -1.532 -3.929) 4.299 0.932 ( -0.832 -1.532 3.929) 4.299 0.978 ( -0.297 0.121 -0.260) 0.413 0.978 ( -0.297 0.121 0.260) 0.413 1.005 ( 0.723 0.235 -1.171) 1.396 1.005 ( 0.723 0.235 1.171) 1.396 1.061 ( 1.564 2.644 -4.287) 5.274 1.061 ( 1.564 2.644 4.287) 5.274 1.137 ( -4.171 -0.519 -1.907) 4.616 1.137 ( -4.171 -0.519 1.907) 4.616 1.163 ( 0.831 -1.976 -3.911) 4.460 1.163 ( 0.831 -1.976 3.911) 4.460 1.217 ( 0.418 1.498 -0.819) 1.758 1.217 ( 0.418 1.498 0.819) 1.758 1.281 ( -0.910 -0.634 -0.894) 1.425 1.281 ( -0.910 -0.634 0.894) 1.425 1.306 ( 0.453 2.437 -1.297) 2.798 1.306 ( 0.453 2.437 1.297) 2.798 1.344 ( -0.296 1.683 -1.199) 2.088 1.344 ( -0.296 1.683 1.199) 2.088 1.372 ( -1.383 -0.676 -1.695) 2.290 1.372 ( -1.383 -0.676 1.695) 2.290 1.398 ( -0.727 1.383 -1.585) 2.226 1.398 ( -0.727 1.383 1.585) 2.226 1.438 ( -1.950 -0.519 -2.316) 3.072 1.438 ( -1.950 -0.519 2.316) 3.072 1.463 ( -1.637 -0.505 -0.854) 1.914 1.463 ( -1.637 -0.505 0.854) 1.914 1.533 ( 0.484 -0.667 -1.585) 1.787 1.533 ( 0.484 -0.667 1.585) 1.787 1.591 ( -0.074 -1.946 -0.979) 2.180 1.591 ( -0.074 -1.946 0.979) 2.180 1.601 ( -0.536 0.530 -0.831) 1.122 1.601 ( -0.536 0.530 0.831) 1.122 1.654 ( 1.011 -1.157 -1.223) 1.964 1.654 ( 1.011 -1.157 1.223) 1.964 1.668 ( 0.671 -1.517 -0.772) 1.829 1.668 ( 0.671 -1.517 0.772) 1.829 1.739 ( -1.420 1.779 -0.111) 2.279 1.739 ( -1.420 1.779 0.111) 2.279 1.765 ( -1.666 -0.610 -0.906) 1.993 1.765 ( -1.666 -0.610 0.906) 1.993 1.773 ( 1.545 1.442 -1.911) 2.849 1.773 ( 1.545 1.442 1.911) 2.849 1.822 ( 0.539 1.898 -0.648) 2.077 1.822 ( 0.539 1.898 0.648) 2.077 1.889 ( -0.949 -0.216 -1.217) 1.559 1.889 ( -0.949 -0.216 1.217) 1.559 1.928 ( 1.008 -1.082 -0.198) 1.492 1.928 ( 1.008 -1.082 0.198) 1.492 1.969 ( -0.147 1.680 -0.901) 1.912 1.969 ( -0.147 1.680 0.901) 1.912 2.048 ( -0.178 0.333 -0.324) 0.498 2.048 ( -0.178 0.333 0.324) 0.498 2.099 ( -1.874 -0.022 -0.872) 2.067 2.099 ( -1.874 -0.022 0.872) 2.067 2.109 ( -2.537 0.083 -1.032) 2.740 2.109 ( -2.537 0.083 1.032) 2.740 2.162 ( 0.126 0.147 -1.188) 1.204 2.162 ( 0.126 0.147 1.188) 1.204 2.179 ( -0.951 -1.073 -0.779) 1.632 2.179 ( -0.951 -1.073 0.779) 1.632 2.239 ( -0.323 -0.984 -1.359) 1.709 2.239 ( -0.323 -0.984 1.359) 1.709 2.274 ( -2.053 -1.374 -2.405) 3.448 2.274 ( -2.053 -1.374 2.405) 3.448 2.438 ( 1.717 1.275 -1.596) 2.668 2.438 ( 1.717 1.275 1.596) 2.668 2.497 ( 1.677 -0.242 -2.069) 2.674 2.497 ( 1.677 -0.242 2.069) 2.674 2.574 ( 1.477 3.980 -1.789) 4.607 2.574 ( 1.477 3.980 1.789) 4.607 2.628 ( -0.705 1.274 -2.158) 2.604 2.628 ( -0.705 1.274 2.158) 2.604 2.643 ( 0.592 -1.509 -2.135) 2.681 2.643 ( 0.592 -1.509 2.135) 2.681 2.677 ( 0.424 -0.217 -0.802) 0.932 2.677 ( 0.424 -0.217 0.802) 0.932 2.739 ( 0.822 -0.765 -0.094) 1.126 2.739 ( 0.822 -0.765 0.094) 1.126 2.764 ( 1.139 -0.472 -1.488) 1.932 2.764 ( 1.139 -0.472 1.488) 1.932 2.790 ( -0.703 -0.622 -0.607) 1.117 2.790 ( -0.703 -0.622 0.607) 1.117 2.858 ( -1.628 -0.783 -1.734) 2.504 2.858 ( -1.628 -0.783 1.734) 2.504 2.920 ( 0.545 1.696 -0.515) 1.854 2.920 ( 0.545 1.696 0.515) 1.854 2.984 ( -0.633 -0.452 -0.468) 0.908 2.984 ( -0.633 -0.452 0.468) 0.908 3.012 ( 0.889 -1.063 -0.739) 1.571 3.012 ( 0.889 -1.063 0.739) 1.571 3.039 ( -0.999 -0.278 -0.978) 1.426 3.039 ( -0.999 -0.278 0.978) 1.426 3.061 ( -0.734 -0.716 -0.915) 1.374 3.061 ( -0.734 -0.716 0.915) 1.374 3.104 ( 0.475 -1.108 -1.784) 2.153 3.104 ( 0.475 -1.108 1.784) 2.153 3.129 ( -0.486 -0.193 -0.909) 1.049 3.129 ( -0.486 -0.193 0.909) 1.049 3.149 ( -1.122 -0.393 -1.383) 1.824 3.149 ( -1.122 -0.393 1.383) 1.824 3.168 ( -0.404 -1.617 -1.566) 2.286 3.168 ( -0.404 -1.617 1.566) 2.286 3.246 ( 1.133 -2.078 -1.514) 2.809 3.246 ( 1.133 -2.078 1.514) 2.809 3.268 ( -0.356 -1.516 -1.065) 1.887 3.268 ( -0.356 -1.516 1.065) 1.887 3.291 ( 1.868 -0.817 -1.007) 2.274 3.291 ( 1.868 -0.817 1.007) 2.274 3.331 ( 0.278 1.095 -1.950) 2.254 3.331 ( 0.278 1.095 1.950) 2.254 3.378 ( 0.152 -1.275 -0.740) 1.482 3.378 ( 0.152 -1.275 0.740) 1.482 3.398 ( 0.568 -1.312 -0.770) 1.624 3.398 ( 0.568 -1.312 0.770) 1.624 3.444 ( -1.058 0.477 -0.529) 1.275 3.444 ( -1.058 0.477 0.529) 1.275 3.463 ( 1.290 -0.372 -1.295) 1.865 3.463 ( 1.290 -0.372 1.295) 1.865 3.491 ( -1.761 0.933 -0.573) 2.073 3.491 ( -1.761 0.933 0.573) 2.073 3.562 ( -0.483 1.609 -0.544) 1.766 3.562 ( -0.483 1.609 0.544) 1.766 3.587 ( -1.346 -0.054 -0.812) 1.573 3.587 ( -1.346 -0.054 0.812) 1.573 3.621 ( 1.307 1.546 -0.522) 2.090 3.621 ( 1.307 1.546 0.522) 2.090 3.659 ( -0.983 3.641 -0.682) 3.833 3.659 ( -0.983 3.641 0.682) 3.833 3.694 ( 1.610 0.054 -0.518) 1.692 3.694 ( 1.610 0.054 0.518) 1.692 3.732 ( 1.244 -0.716 -0.987) 1.742 3.732 ( 1.244 -0.716 0.987) 1.742 3.769 ( -0.451 -1.840 -0.474) 1.953 3.769 ( -0.451 -1.840 0.474) 1.953 3.814 ( -0.827 -0.585 -1.270) 1.625 3.814 ( -0.827 -0.585 1.270) 1.625 3.881 ( 0.129 0.281 -0.962) 1.011 3.881 ( 0.129 0.281 0.962) 1.011 3.892 ( -0.755 0.160 -1.670) 1.840 3.892 ( -0.755 0.160 1.670) 1.840 3.947 ( 0.051 0.101 -0.862) 0.869 3.947 ( 0.051 0.101 0.862) 0.869 3.988 ( 0.179 -0.600 -0.518) 0.812 3.988 ( 0.179 -0.600 0.518) 0.812 4.021 ( 0.650 1.167 -0.530) 1.437 4.021 ( 0.650 1.167 0.530) 1.437 4.079 ( 0.238 -0.528 -1.570) 1.673 4.079 ( 0.238 -0.528 1.570) 1.673 4.123 ( 0.415 2.360 -0.861) 2.546 4.123 ( 0.415 2.360 0.861) 2.546 4.145 ( -0.406 2.289 -0.354) 2.352 4.145 ( -0.406 2.289 0.354) 2.352 4.163 ( -0.098 3.324 -1.942) 3.851 4.163 ( -0.098 3.324 1.942) 3.851 4.209 ( -2.066 -0.459 -1.258) 2.462 4.209 ( -2.066 -0.459 1.258) 2.462 4.225 ( 0.195 -0.306 -0.785) 0.865 4.225 ( 0.195 -0.306 0.785) 0.865 4.261 ( -0.294 0.418 -0.266) 0.576 4.261 ( -0.294 0.418 0.266) 0.576 4.284 ( 0.336 0.649 -0.252) 0.773 4.284 ( 0.336 0.649 0.252) 0.773 4.315 ( 0.190 1.362 -0.844) 1.613 4.315 ( 0.190 1.362 0.844) 1.613 4.396 ( 0.440 0.558 -0.321) 0.780 4.396 ( 0.440 0.558 0.321) 0.780 4.414 ( -0.270 -1.492 -1.008) 1.821 4.414 ( -0.270 -1.492 1.008) 1.821 4.474 ( 0.248 -2.698 -1.179) 2.955 4.474 ( 0.248 -2.698 1.179) 2.955 4.494 ( -0.387 -3.465 -0.251) 3.496 4.494 ( -0.387 -3.465 0.251) 3.496 4.539 ( -0.436 -0.895 -0.206) 1.017 4.539 ( -0.436 -0.895 0.206) 1.017 4.568 ( -1.126 -2.021 -0.819) 2.454 4.568 ( -1.126 -2.021 0.819) 2.454 4.860 ( 0.877 0.018 -0.243) 0.911 4.860 ( 0.877 0.018 0.243) 0.911 4.886 ( 1.515 0.067 -0.467) 1.586 4.886 ( 1.515 0.067 0.467) 1.586 4.903 ( -0.454 -0.083 -0.056) 0.465 4.903 ( -0.454 -0.083 0.056) 0.465 4.977 ( -1.458 0.134 -0.502) 1.548 4.977 ( -1.458 0.134 0.502) 1.548 5.548 ( 0.459 0.538 -0.139) 0.721 5.548 ( 0.459 0.538 0.139) 0.721 5.581 ( -0.208 -0.202 -0.101) 0.307 5.581 ( -0.208 -0.202 0.101) 0.307 7.357 ( -0.262 0.601 -0.692) 0.954 7.357 ( -0.262 0.601 0.692) 0.954 7.404 ( -0.961 -1.336 -0.777) 1.820 7.404 ( -0.961 -1.336 0.777) 1.820 7.660 ( 2.303 -0.753 -0.145) 2.427 7.660 ( 2.303 -0.753 0.145) 2.427 7.698 ( 0.619 -0.501 -0.266) 0.840 7.698 ( 0.619 -0.501 0.266) 0.840 7.733 ( 1.145 0.639 -0.378) 1.365 7.733 ( 1.145 0.639 0.378) 1.365 7.799 ( -0.360 1.685 -0.159) 1.730 7.799 ( -0.360 1.685 0.159) 1.730 7.836 ( -1.257 1.048 -0.638) 1.757 7.836 ( -1.257 1.048 0.638) 1.757 7.862 ( 0.858 1.605 -0.486) 1.883 7.862 ( 0.858 1.605 0.486) 1.883 7.902 ( 0.246 0.698 -1.985) 2.119 7.902 ( 0.246 0.698 1.985) 2.119 7.958 ( 1.716 -0.314 -0.636) 1.857 7.958 ( 1.716 -0.314 0.636) 1.857 8.056 ( 0.589 -0.181 -0.062) 0.619 8.056 ( 0.589 -0.181 0.062) 0.619 8.113 ( -0.888 -0.372 -0.279) 1.003 8.113 ( -0.888 -0.372 0.279) 1.003 8.273 ( -0.594 1.018 -1.018) 1.558 8.273 ( -0.594 1.018 1.018) 1.558 8.386 ( -3.598 -1.104 -3.618) 5.221 8.386 ( -3.598 -1.104 3.618) 5.221 8.561 ( 2.713 -0.204 -0.513) 2.769 8.561 ( 2.713 -0.204 0.513) 2.769 8.684 ( -2.023 -0.644 -0.262) 2.139 8.684 ( -2.023 -0.644 0.262) 2.139 ======================= Grid point 64 (24/27) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -0.000 1.119 0.000) 1.119 0.749 ( 0.000 1.119 0.000) 1.119 0.776 ( -0.000 3.596 -0.000) 3.596 0.776 ( 0.000 3.596 -0.000) 3.596 0.881 ( -0.000 1.489 0.000) 1.489 0.881 ( 0.000 1.489 0.000) 1.489 0.921 ( -0.000 -0.901 0.000) 0.901 0.921 ( 0.000 -0.901 0.000) 0.901 0.938 ( -0.000 4.748 -0.000) 4.748 0.938 ( 0.000 4.748 0.000) 4.748 1.008 ( 0.000 -1.144 0.000) 1.144 1.008 ( 0.000 -1.144 0.000) 1.144 1.065 ( 0.000 -2.610 0.000) 2.610 1.065 ( 0.000 -2.610 0.000) 2.610 1.147 ( 0.000 0.022 0.000) 0.022 1.147 ( 0.000 0.022 0.000) 0.022 1.199 ( -0.000 -1.582 0.000) 1.582 1.199 ( 0.000 -1.582 0.000) 1.582 1.253 ( -0.000 4.184 0.000) 4.184 1.253 ( 0.000 4.184 0.000) 4.184 1.255 ( -0.000 -3.597 -0.000) 3.597 1.255 ( 0.000 -3.597 -0.000) 3.597 1.286 ( -0.000 1.070 -0.000) 1.070 1.286 ( 0.000 1.070 0.000) 1.070 1.342 ( 0.000 1.122 -0.000) 1.122 1.342 ( 0.000 1.122 0.000) 1.122 1.345 ( 0.000 1.298 -0.000) 1.298 1.345 ( 0.000 1.298 0.000) 1.298 1.373 ( 0.000 -0.870 0.000) 0.870 1.373 ( 0.000 -0.870 0.000) 0.870 1.418 ( 0.000 -1.194 0.000) 1.194 1.418 ( -0.000 -1.194 0.000) 1.194 1.454 ( 0.000 -0.031 0.000) 0.031 1.454 ( 0.000 -0.031 0.000) 0.031 1.551 ( 0.000 2.790 0.000) 2.790 1.551 ( 0.000 2.790 0.000) 2.790 1.559 ( -0.000 0.231 0.000) 0.231 1.559 ( 0.000 0.231 0.000) 0.231 1.590 ( 0.000 -1.997 0.000) 1.997 1.590 ( 0.000 -1.997 0.000) 1.997 1.668 ( 0.000 -0.815 0.000) 0.815 1.668 ( 0.000 -0.815 0.000) 0.815 1.681 ( -0.000 -1.410 0.000) 1.410 1.681 ( 0.000 -1.410 0.000) 1.410 1.730 ( -0.000 1.261 0.000) 1.261 1.730 ( 0.000 1.261 0.000) 1.261 1.736 ( 0.000 -2.578 -0.000) 2.578 1.736 ( 0.000 -2.578 0.000) 2.578 1.797 ( -0.000 3.171 -0.000) 3.171 1.797 ( 0.000 3.171 0.000) 3.171 1.808 ( 0.000 1.307 0.000) 1.307 1.808 ( 0.000 1.307 0.000) 1.307 1.921 ( -2.750 -0.492 -1.243) 3.057 1.921 ( 1.837 -0.822 -0.830) 2.177 1.921 ( -1.837 0.032 0.830) 2.016 1.921 ( 2.750 -0.298 1.243) 3.032 1.981 ( 0.000 1.958 0.000) 1.958 1.981 ( 0.000 1.958 0.000) 1.958 2.041 ( -0.000 1.016 0.000) 1.016 2.041 ( 0.000 1.016 0.000) 1.016 2.054 ( -0.000 0.506 0.000) 0.506 2.054 ( 0.000 0.506 0.000) 0.506 2.075 ( 0.000 1.065 0.000) 1.065 2.075 ( 0.000 1.065 0.000) 1.065 2.166 ( 0.000 -2.593 0.000) 2.593 2.166 ( 0.000 -2.593 0.000) 2.593 2.171 ( 0.000 -1.885 -0.000) 1.885 2.171 ( 0.000 -1.885 0.000) 1.885 2.236 ( 0.000 -0.444 -0.000) 0.444 2.236 ( 0.000 -0.444 0.000) 0.444 2.249 ( -0.000 -0.703 -0.000) 0.703 2.249 ( 0.000 -0.703 0.000) 0.703 2.478 ( 0.000 -0.041 0.000) 0.041 2.478 ( 0.000 -0.041 0.000) 0.041 2.508 ( -0.000 -0.248 0.000) 0.248 2.508 ( -0.000 -0.248 0.000) 0.248 2.591 ( -0.000 3.051 -0.000) 3.051 2.591 ( 0.000 3.051 0.000) 3.051 2.593 ( 0.000 3.278 0.000) 3.278 2.593 ( 0.000 3.278 0.000) 3.278 2.671 ( 0.000 -0.164 0.000) 0.164 2.671 ( 0.000 -0.164 0.000) 0.164 2.682 ( 0.000 -2.595 0.000) 2.595 2.682 ( 0.000 -2.595 0.000) 2.595 2.755 ( 0.000 0.591 0.000) 0.591 2.755 ( 0.000 0.591 0.000) 0.591 2.762 ( -0.000 -2.210 0.000) 2.210 2.762 ( 0.000 -2.210 0.000) 2.210 2.814 ( -0.000 -0.138 -0.000) 0.138 2.814 ( 0.000 -0.138 0.000) 0.138 2.817 ( 0.000 0.280 -0.000) 0.280 2.817 ( -0.000 0.280 0.000) 0.280 2.931 ( 0.000 1.707 0.000) 1.707 2.931 ( 0.000 1.707 0.000) 1.707 2.977 ( 0.000 1.794 0.000) 1.794 2.977 ( 0.000 1.794 0.000) 1.794 3.009 ( 0.000 -0.752 -0.000) 0.752 3.009 ( 0.000 -0.752 0.000) 0.752 3.031 ( 0.000 -1.130 0.000) 1.130 3.031 ( 0.000 -1.130 0.000) 1.130 3.067 ( -0.000 -0.042 0.000) 0.042 3.067 ( 0.000 -0.042 0.000) 0.042 3.096 ( 0.000 -2.226 0.000) 2.226 3.096 ( 0.000 -2.226 0.000) 2.226 3.107 ( -0.000 1.130 -0.000) 1.130 3.107 ( 0.000 1.130 0.000) 1.130 3.143 ( 0.000 -3.249 0.000) 3.249 3.143 ( 0.000 -3.249 0.000) 3.249 3.178 ( 0.000 -0.763 0.000) 0.763 3.178 ( 0.000 -0.763 0.000) 0.763 3.252 ( 0.000 -0.741 0.000) 0.741 3.252 ( 0.000 -0.741 0.000) 0.741 3.285 ( -0.000 1.623 -0.000) 1.623 3.285 ( 0.000 1.623 0.000) 1.623 3.288 ( -0.000 -5.683 0.000) 5.683 3.288 ( 0.000 -5.683 0.000) 5.683 3.353 ( -0.000 -2.162 0.000) 2.162 3.353 ( 0.000 -2.162 0.000) 2.162 3.369 ( -0.000 0.241 -0.000) 0.241 3.369 ( 0.000 0.241 0.000) 0.241 3.408 ( 0.000 -0.512 -0.000) 0.512 3.408 ( 0.000 -0.512 0.000) 0.512 3.433 ( 0.000 -2.343 0.000) 2.343 3.433 ( 0.000 -2.343 0.000) 2.343 3.459 ( 0.000 1.738 0.000) 1.738 3.459 ( 0.000 1.738 0.000) 1.738 3.490 ( 0.000 0.182 0.000) 0.182 3.490 ( 0.000 0.182 0.000) 0.182 3.542 ( -0.000 0.779 0.000) 0.779 3.542 ( 0.000 0.779 0.000) 0.779 3.576 ( 0.000 1.468 0.000) 1.468 3.576 ( 0.000 1.468 0.000) 1.468 3.633 ( 0.000 5.072 -0.000) 5.072 3.633 ( 0.000 5.072 0.000) 5.072 3.651 ( 0.000 2.905 0.000) 2.905 3.651 ( 0.000 2.905 0.000) 2.905 3.728 ( 0.000 -0.552 -0.000) 0.552 3.728 ( 0.000 -0.552 0.000) 0.552 3.732 ( -0.000 -1.209 -0.000) 1.209 3.732 ( -0.000 -1.209 0.000) 1.209 3.779 ( 0.000 -1.160 0.000) 1.160 3.779 ( -0.000 -1.160 0.000) 1.160 3.794 ( 0.000 0.345 0.000) 0.345 3.794 ( 0.000 0.345 0.000) 0.345 3.875 ( 0.000 -0.892 -0.000) 0.892 3.875 ( 0.000 -0.892 0.000) 0.892 3.887 ( 0.000 0.579 -0.000) 0.579 3.887 ( 0.000 0.579 0.000) 0.579 3.948 ( 0.000 -0.221 0.000) 0.221 3.948 ( 0.000 -0.221 0.000) 0.221 3.991 ( 0.000 -1.097 0.000) 1.097 3.991 ( 0.000 -1.097 0.000) 1.097 4.035 ( 0.000 0.271 0.000) 0.271 4.035 ( 0.000 0.271 0.000) 0.271 4.077 ( 0.000 0.985 -0.000) 0.985 4.077 ( 0.000 0.985 0.000) 0.985 4.132 ( -0.000 2.701 0.000) 2.701 4.132 ( 0.000 2.701 0.000) 2.701 4.133 ( -0.000 1.070 -0.000) 1.070 4.133 ( 0.000 1.070 -0.000) 1.070 4.168 ( 0.000 1.720 -0.000) 1.720 4.168 ( 0.000 1.720 0.000) 1.720 4.182 ( 0.000 0.930 0.000) 0.930 4.182 ( 0.000 0.930 0.000) 0.930 4.231 ( 0.000 -0.621 0.000) 0.621 4.231 ( 0.000 -0.621 0.000) 0.621 4.251 ( 0.000 0.651 0.000) 0.651 4.251 ( 0.000 0.651 0.000) 0.651 4.295 ( 0.000 1.176 0.000) 1.176 4.295 ( 0.000 1.176 0.000) 1.176 4.313 ( 0.000 1.071 0.000) 1.071 4.313 ( 0.000 1.071 0.000) 1.071 4.399 ( -0.000 -0.993 0.000) 0.993 4.399 ( 0.000 -0.993 0.000) 0.993 4.411 ( 0.000 -0.544 -0.000) 0.544 4.411 ( 0.000 -0.544 0.000) 0.544 4.475 ( 0.000 -2.789 0.000) 2.789 4.475 ( 0.000 -2.789 0.000) 2.789 4.494 ( 0.000 -2.494 -0.000) 2.494 4.494 ( 0.000 -2.494 0.000) 2.494 4.535 ( 0.000 -0.900 0.000) 0.900 4.535 ( 0.000 -0.900 0.000) 0.900 4.551 ( 0.000 -1.267 0.000) 1.267 4.551 ( 0.000 -1.267 0.000) 1.267 4.877 ( 0.000 -0.017 0.000) 0.017 4.877 ( 0.000 -0.017 0.000) 0.017 4.884 ( -0.000 -0.279 0.000) 0.279 4.884 ( 0.000 -0.279 0.000) 0.279 4.921 ( 0.000 0.793 0.000) 0.793 4.921 ( 0.000 0.793 0.000) 0.793 4.949 ( -0.000 -0.361 0.000) 0.361 4.949 ( 0.000 -0.361 0.000) 0.361 5.555 ( 0.000 0.643 0.000) 0.643 5.555 ( 0.000 0.643 0.000) 0.643 5.577 ( 0.000 -0.231 0.000) 0.231 5.577 ( 0.000 -0.231 0.000) 0.231 7.354 ( 0.000 0.537 0.000) 0.537 7.354 ( 0.000 0.537 0.000) 0.537 7.392 ( 0.000 -0.941 0.000) 0.941 7.392 ( 0.000 -0.941 0.000) 0.941 7.693 ( 0.000 -0.655 0.000) 0.655 7.693 ( 0.000 -0.655 0.000) 0.655 7.703 ( 0.000 -0.924 -0.000) 0.924 7.703 ( 0.000 -0.924 0.000) 0.924 7.757 ( 0.000 0.540 0.000) 0.540 7.757 ( 0.000 0.540 0.000) 0.540 7.782 ( 0.000 0.656 0.000) 0.656 7.782 ( -0.000 0.656 0.000) 0.656 7.819 ( 0.000 3.022 0.000) 3.022 7.819 ( 0.000 3.022 0.000) 3.022 7.871 ( 0.000 1.452 0.000) 1.452 7.871 ( 0.000 1.452 0.000) 1.452 7.919 ( 0.000 0.341 0.000) 0.341 7.919 ( 0.000 0.341 0.000) 0.341 7.970 ( 0.000 -0.017 0.000) 0.017 7.970 ( 0.000 -0.017 0.000) 0.017 8.066 ( 0.000 0.476 0.000) 0.476 8.066 ( 0.000 0.476 0.000) 0.476 8.099 ( -0.000 -0.798 0.000) 0.798 8.099 ( 0.000 -0.798 0.000) 0.798 8.282 ( 0.000 0.095 0.000) 0.095 8.282 ( 0.000 0.095 0.000) 0.095 8.324 ( 0.000 -1.395 0.000) 1.395 8.324 ( 0.000 -1.395 0.000) 1.395 8.609 ( 0.000 0.262 0.000) 0.262 8.609 ( 0.000 0.262 0.000) 0.262 8.643 ( 0.000 -1.164 0.000) 1.164 8.643 ( 0.000 -1.164 0.000) 1.164 ======================= Grid point 70 (25/27) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.000 0.000 0.000) 0.000 0.694 ( 0.000 -0.000 0.001) 0.001 0.694 ( 0.000 0.000 -0.001) 0.001 0.694 ( 0.000 -0.000 -0.000) 0.000 0.764 ( 0.000 0.000 -0.000) 0.000 0.764 ( 0.000 0.000 0.000) 0.000 0.852 ( 0.000 -0.000 -0.000) 0.000 0.852 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.184 ( 0.000 0.000 0.000) 0.000 1.184 ( 0.000 -0.000 0.000) 0.000 1.221 ( 0.000 -0.000 -0.000) 0.000 1.221 ( 0.000 -0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 -0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 -0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 -0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 -0.000) 0.000 1.635 ( 0.000 -0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 -0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 -0.000 0.000) 0.000 2.036 ( 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 2.131 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 -0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 -0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 -0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 -0.000 -0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 -0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 -0.000 -0.000) 0.000 2.719 ( 0.000 -0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.974 ( 0.000 0.000 0.000) 0.000 2.974 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 -0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.329 ( 0.000 -0.000 0.000) 0.000 3.329 ( 0.000 -0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 -0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 -0.000 -0.000) 0.000 3.642 ( 0.000 -0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.729 ( 0.000 0.000 -0.000) 0.000 3.729 ( 0.000 0.000 -0.000) 0.000 3.753 ( 0.000 -0.000 0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 -0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 -0.000) 0.000 3.898 ( 0.000 0.000 -0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 3.977 ( 0.000 0.000 0.000) 0.000 3.977 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.065 ( 0.000 -0.000 0.000) 0.000 4.065 ( 0.000 -0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 -0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 -0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 -0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 -0.000 0.000) 0.000 4.435 ( 0.000 -0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 -0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.851 ( 0.000 0.000 0.000) 0.000 4.851 ( 0.000 0.000 0.000) 0.000 4.868 ( 0.000 0.000 0.000) 0.000 4.868 ( 0.000 0.000 0.000) 0.000 4.906 ( 0.000 0.000 0.000) 0.000 4.906 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 5.550 ( 0.000 0.000 0.000) 0.000 5.550 ( 0.000 0.000 0.000) 0.000 5.580 ( 0.000 0.000 0.000) 0.000 5.580 ( 0.000 0.000 0.000) 0.000 7.376 ( 0.000 -0.000 0.000) 0.000 7.376 ( 0.000 0.000 0.000) 0.000 7.389 ( 0.000 0.000 0.000) 0.000 7.389 ( 0.000 0.000 0.000) 0.000 7.627 ( 0.000 0.000 0.000) 0.000 7.627 ( 0.000 0.000 0.000) 0.000 7.685 ( 0.000 0.000 0.000) 0.000 7.685 ( 0.000 0.000 0.000) 0.000 7.731 ( 0.000 0.000 0.000) 0.000 7.731 ( 0.000 0.000 0.000) 0.000 7.813 ( 0.000 0.000 0.000) 0.000 7.813 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.887 ( 0.000 0.000 0.000) 0.000 7.887 ( 0.000 0.000 0.000) 0.000 7.913 ( 0.000 0.000 0.000) 0.000 7.913 ( 0.000 0.000 0.000) 0.000 7.929 ( 0.000 0.000 0.000) 0.000 7.929 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 0.000) 0.000 8.120 ( 0.000 0.000 0.000) 0.000 8.120 ( 0.000 0.000 0.000) 0.000 8.305 ( 0.000 0.000 0.000) 0.000 8.305 ( 0.000 0.000 0.000) 0.000 8.418 ( 0.000 0.000 0.000) 0.000 8.418 ( 0.000 0.000 0.000) 0.000 8.527 ( 0.000 0.000 0.000) 0.000 8.527 ( 0.000 0.000 0.000) 0.000 8.698 ( 0.000 0.000 0.000) 0.000 8.698 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 74 (26/27) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 3.124 0.000 0.000) 3.124 0.728 ( 3.124 -0.000 0.000) 3.124 0.752 ( 4.298 -0.000 -0.000) 4.298 0.752 ( 4.298 0.000 -0.000) 4.298 0.812 ( 4.752 0.000 -0.000) 4.752 0.812 ( 4.752 0.000 0.000) 4.752 0.921 ( 3.599 0.000 0.000) 3.599 0.921 ( 3.599 0.000 0.000) 3.599 0.948 ( 7.003 -0.000 0.000) 7.003 0.948 ( 7.003 0.000 0.000) 7.003 1.011 ( -4.853 0.000 0.000) 4.853 1.011 ( -4.853 0.000 0.000) 4.853 1.104 ( -3.095 -0.000 -0.000) 3.095 1.104 ( -3.095 -0.000 0.000) 3.095 1.108 ( -3.102 0.000 -0.000) 3.102 1.108 ( -3.102 0.000 0.000) 3.102 1.201 ( -0.645 -0.000 -0.000) 0.645 1.201 ( -0.645 -0.000 0.000) 0.645 1.204 ( -2.083 0.000 -0.000) 2.083 1.204 ( -2.083 0.000 0.000) 2.083 1.308 ( 0.590 -0.000 -0.000) 0.590 1.308 ( 0.590 -0.000 0.000) 0.590 1.316 ( 0.921 0.000 0.000) 0.921 1.316 ( 0.921 0.000 0.000) 0.921 1.365 ( -0.730 -0.000 -0.000) 0.730 1.365 ( -0.730 -0.000 0.000) 0.730 1.365 ( -0.691 0.000 -0.000) 0.691 1.365 ( -0.691 0.000 0.000) 0.691 1.396 ( 1.157 0.000 0.000) 1.157 1.396 ( 1.157 0.000 0.000) 1.157 1.437 ( -0.920 0.000 0.000) 0.920 1.437 ( -0.920 0.000 0.000) 0.920 1.486 ( -1.724 -0.000 -0.000) 1.724 1.486 ( -1.724 0.000 0.000) 1.724 1.500 ( -0.672 0.000 0.000) 0.672 1.500 ( -0.672 0.000 0.000) 0.672 1.541 ( -0.665 0.000 0.000) 0.665 1.541 ( -0.665 0.000 0.000) 0.665 1.615 ( -0.170 0.000 0.000) 0.170 1.615 ( -0.170 0.000 0.000) 0.170 1.651 ( 0.121 0.000 0.000) 0.121 1.651 ( 0.121 0.000 0.000) 0.121 1.670 ( 2.552 0.000 0.000) 2.552 1.670 ( 2.552 0.000 0.000) 2.552 1.734 ( -2.770 0.000 0.000) 2.770 1.734 ( -2.770 0.000 0.000) 2.770 1.752 ( -0.815 -0.000 -0.000) 0.815 1.752 ( -0.815 0.000 0.000) 0.815 1.820 ( 0.174 0.000 0.000) 0.174 1.820 ( 0.174 0.000 0.000) 0.174 1.822 ( 0.956 -0.000 -0.000) 0.956 1.822 ( 0.956 0.000 0.000) 0.956 1.903 ( 1.790 -0.000 0.000) 1.790 1.903 ( 1.790 0.000 0.000) 1.790 1.908 ( -0.901 0.000 -0.000) 0.901 1.908 ( -0.901 0.000 0.000) 0.901 2.009 ( 0.529 0.000 0.000) 0.529 2.009 ( 0.529 0.000 0.000) 0.529 2.054 ( 0.828 0.000 0.000) 0.828 2.054 ( 0.828 0.000 0.000) 0.828 2.081 ( -2.591 -0.000 0.000) 2.591 2.081 ( -2.591 0.000 0.000) 2.591 2.094 ( -0.924 0.000 0.000) 0.924 2.094 ( -0.924 0.000 0.000) 0.924 2.162 ( -1.087 0.000 0.000) 1.087 2.162 ( -1.087 0.000 0.000) 1.087 2.175 ( -2.047 0.000 -0.000) 2.047 2.175 ( -2.047 0.000 0.000) 2.047 2.239 ( 0.268 0.000 -0.000) 0.268 2.239 ( 0.268 0.000 0.000) 0.268 2.252 ( -2.915 0.000 -0.000) 2.915 2.252 ( -2.915 0.000 0.000) 2.915 2.457 ( 1.961 0.000 0.000) 1.961 2.457 ( 1.961 0.000 0.000) 1.961 2.500 ( 0.696 0.000 0.000) 0.696 2.500 ( 0.696 0.000 0.000) 0.696 2.597 ( 0.476 0.000 -0.000) 0.476 2.597 ( 0.476 0.000 0.000) 0.476 2.611 ( 2.386 0.000 0.000) 2.386 2.611 ( 2.386 0.000 0.000) 2.386 2.669 ( -2.067 0.000 0.000) 2.067 2.669 ( -2.067 0.000 0.000) 2.067 2.697 ( 0.453 0.000 0.000) 0.453 2.697 ( 0.453 0.000 0.000) 0.453 2.717 ( -0.146 0.000 0.000) 0.146 2.717 ( -0.146 0.000 0.000) 0.146 2.746 ( 2.256 -0.000 0.000) 2.256 2.746 ( 2.256 0.000 0.000) 2.256 2.801 ( -1.286 0.000 0.000) 1.286 2.801 ( -1.286 0.000 0.000) 1.286 2.821 ( 0.597 -0.000 0.000) 0.597 2.821 ( 0.597 0.000 0.000) 0.597 2.946 ( 0.755 0.000 0.000) 0.755 2.946 ( 0.755 0.000 0.000) 0.755 2.978 ( -0.073 0.000 0.000) 0.073 2.978 ( -0.073 0.000 0.000) 0.073 3.000 ( 0.961 0.000 0.000) 0.961 3.000 ( 0.961 0.000 0.000) 0.961 3.042 ( 0.685 -0.000 0.000) 0.685 3.042 ( 0.685 0.000 0.000) 0.685 3.055 ( 0.811 0.000 -0.000) 0.811 3.055 ( 0.811 0.000 0.000) 0.811 3.066 ( -1.885 -0.000 -0.000) 1.885 3.066 ( -1.885 0.000 0.000) 1.885 3.148 ( -1.565 -1.016 -1.839) 2.619 3.148 ( -1.623 1.004 -1.816) 2.634 3.148 ( -1.405 -1.004 1.816) 2.506 3.148 ( -1.463 1.016 1.839) 2.560 3.182 ( 0.360 -0.000 0.000) 0.360 3.182 ( 0.360 0.000 0.000) 0.360 3.183 ( -1.692 -0.000 -0.000) 1.692 3.183 ( -1.692 0.000 -0.000) 1.692 3.271 ( 1.654 -0.000 0.000) 1.654 3.271 ( 1.654 0.000 0.000) 1.654 3.274 ( -0.028 -0.000 -0.000) 0.028 3.274 ( -0.028 0.000 -0.000) 0.028 3.339 ( 1.731 -0.000 -0.000) 1.731 3.339 ( 1.731 0.000 0.000) 1.731 3.346 ( 0.527 0.000 -0.000) 0.527 3.346 ( 0.527 0.000 0.000) 0.527 3.402 ( 0.794 -0.000 0.000) 0.794 3.402 ( 0.794 0.000 0.000) 0.794 3.404 ( -2.251 -0.000 -0.000) 2.251 3.404 ( -2.251 0.000 -0.000) 2.251 3.488 ( -0.755 0.000 0.000) 0.755 3.488 ( -0.755 0.000 0.000) 0.755 3.516 ( -1.655 -0.000 0.000) 1.655 3.516 ( -1.655 0.000 0.000) 1.655 3.567 ( -0.079 0.000 0.000) 0.079 3.567 ( -0.079 0.000 0.000) 0.079 3.577 ( -0.484 -0.000 0.000) 0.484 3.577 ( -0.484 0.000 0.000) 0.484 3.668 ( 2.033 0.000 0.000) 2.033 3.668 ( 2.033 0.000 0.000) 2.033 3.674 ( 2.847 -0.000 0.000) 2.847 3.674 ( 2.847 -0.000 0.000) 2.847 3.710 ( 0.176 0.000 0.000) 0.176 3.710 ( 0.176 0.000 0.000) 0.176 3.729 ( -0.290 0.000 -0.000) 0.290 3.729 ( -0.290 0.000 0.000) 0.290 3.766 ( 1.212 -0.000 0.000) 1.212 3.766 ( 1.212 0.000 0.000) 1.212 3.781 ( -1.270 0.000 0.000) 1.270 3.781 ( -1.270 0.000 0.000) 1.270 3.887 ( -1.074 -0.000 0.000) 1.074 3.887 ( -1.074 0.000 0.000) 1.074 3.891 ( -0.222 0.000 -0.000) 0.222 3.891 ( -0.222 0.000 0.000) 0.222 3.948 ( -0.102 0.000 0.000) 0.102 3.948 ( -0.102 0.000 0.000) 0.102 3.974 ( -0.421 0.000 0.000) 0.421 3.974 ( -0.421 0.000 0.000) 0.421 4.051 ( 0.565 0.000 0.000) 0.565 4.051 ( 0.565 0.000 0.000) 0.565 4.063 ( -0.118 -0.000 0.000) 0.118 4.063 ( -0.118 -0.000 0.000) 0.118 4.150 ( 0.405 0.000 0.000) 0.405 4.150 ( 0.405 0.000 0.000) 0.405 4.175 ( 0.304 0.000 0.000) 0.304 4.175 ( 0.304 0.000 0.000) 0.304 4.198 ( -1.886 0.000 0.000) 1.886 4.198 ( -1.886 0.000 0.000) 1.886 4.217 ( -0.946 0.000 0.000) 0.946 4.217 ( -0.946 0.000 0.000) 0.946 4.255 ( -0.150 0.000 -0.000) 0.150 4.255 ( -0.150 0.000 -0.000) 0.150 4.260 ( -1.053 -0.000 0.000) 1.053 4.260 ( -1.053 -0.000 0.000) 1.053 4.281 ( 1.388 -0.000 0.000) 1.388 4.281 ( 1.388 0.000 0.000) 1.388 4.323 ( -0.276 -0.000 0.000) 0.276 4.323 ( -0.276 0.000 0.000) 0.276 4.403 ( 0.276 -0.000 0.000) 0.276 4.403 ( 0.276 0.000 0.000) 0.276 4.406 ( -0.077 -0.000 0.000) 0.077 4.406 ( -0.077 0.000 0.000) 0.077 4.431 ( 0.619 -0.000 0.000) 0.619 4.431 ( 0.619 0.000 0.000) 0.619 4.438 ( 0.187 -0.000 0.000) 0.187 4.438 ( 0.187 0.000 0.000) 0.187 4.533 ( -0.404 -0.000 0.000) 0.404 4.533 ( -0.404 0.000 0.000) 0.404 4.543 ( -0.656 0.000 0.000) 0.656 4.543 ( -0.656 0.000 0.000) 0.656 4.860 ( 0.815 0.000 0.000) 0.815 4.860 ( 0.815 0.000 0.000) 0.815 4.886 ( 1.164 0.000 0.000) 1.164 4.886 ( 1.164 0.000 0.000) 1.164 4.903 ( 0.098 0.000 0.000) 0.098 4.903 ( 0.098 0.000 0.000) 0.098 4.978 ( -1.549 0.000 0.000) 1.549 4.978 ( -1.549 0.000 0.000) 1.549 5.556 ( 0.570 0.000 0.000) 0.570 5.556 ( 0.570 0.000 0.000) 0.570 5.577 ( -0.267 0.000 0.000) 0.267 5.577 ( -0.267 0.000 0.000) 0.267 7.372 ( -0.277 -0.000 0.000) 0.277 7.372 ( -0.277 -0.000 0.000) 0.277 7.381 ( -0.625 0.000 0.000) 0.625 7.381 ( -0.625 0.000 0.000) 0.625 7.653 ( 2.173 0.000 -0.000) 2.173 7.653 ( 2.173 0.000 0.000) 2.173 7.693 ( 0.445 0.000 0.000) 0.445 7.693 ( 0.445 0.000 0.000) 0.445 7.741 ( 1.013 0.000 0.000) 1.013 7.741 ( 1.013 0.000 0.000) 1.013 7.816 ( -1.289 0.000 0.000) 1.289 7.816 ( -1.289 0.000 0.000) 1.289 7.837 ( 1.121 0.000 0.000) 1.121 7.837 ( 1.121 0.000 0.000) 1.121 7.900 ( -1.355 0.000 0.000) 1.355 7.900 ( -1.355 -0.000 0.000) 1.355 7.905 ( 1.917 0.000 -0.000) 1.917 7.905 ( 1.917 0.000 0.000) 1.917 7.950 ( 1.567 0.000 0.000) 1.567 7.950 ( 1.567 0.000 0.000) 1.567 8.055 ( 0.892 0.000 0.000) 0.892 8.055 ( 0.892 0.000 0.000) 0.892 8.109 ( -1.043 0.000 0.000) 1.043 8.109 ( -1.043 0.000 0.000) 1.043 8.286 ( -1.189 0.000 0.000) 1.189 8.286 ( -1.189 0.000 0.000) 1.189 8.371 ( -4.002 0.000 0.000) 4.002 8.371 ( -4.002 0.000 0.000) 4.002 8.558 ( 2.718 0.000 0.000) 2.718 8.558 ( 2.718 0.000 0.000) 2.718 8.676 ( -2.109 0.000 0.000) 2.109 8.676 ( -2.109 0.000 0.000) 2.109 ======================= Grid point 78 (27/27) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -0.426 -2.132 0.000) 2.174 0.786 ( -0.426 -2.132 0.000) 2.174 0.786 ( 0.426 2.132 0.000) 2.174 0.786 ( 0.426 2.132 0.000) 2.174 0.921 ( -0.972 -3.906 -0.000) 4.026 0.921 ( -0.972 -3.906 0.000) 4.026 0.921 ( 0.972 3.906 0.000) 4.026 0.921 ( 0.972 3.906 0.000) 4.026 0.973 ( -4.035 -1.949 0.000) 4.481 0.973 ( -4.035 -1.949 0.000) 4.481 0.973 ( 4.035 1.949 0.000) 4.481 0.973 ( 4.035 1.949 0.000) 4.481 1.108 ( -0.770 -3.435 0.000) 3.521 1.108 ( -0.770 -3.435 0.000) 3.521 1.108 ( 0.770 3.435 0.000) 3.521 1.108 ( 0.770 3.435 0.000) 3.521 1.183 ( -0.569 -1.513 0.000) 1.617 1.183 ( -0.569 -1.513 0.000) 1.617 1.183 ( 0.569 1.513 0.000) 1.617 1.183 ( 0.569 1.513 0.000) 1.617 1.308 ( -0.225 -0.749 0.000) 0.782 1.308 ( -0.225 -0.749 0.000) 0.782 1.308 ( 0.225 0.749 0.000) 0.782 1.308 ( 0.225 0.749 0.000) 0.782 1.353 ( -1.678 -0.334 0.000) 1.711 1.353 ( -1.678 -0.334 0.000) 1.711 1.353 ( 1.678 0.334 0.000) 1.711 1.353 ( 1.678 0.334 0.000) 1.711 1.397 ( -0.010 -1.042 0.000) 1.042 1.397 ( -0.010 -1.042 0.000) 1.042 1.397 ( 0.010 1.042 0.000) 1.042 1.397 ( 0.011 1.042 0.000) 1.042 1.500 ( -0.237 -3.992 0.000) 3.999 1.500 ( -0.237 -3.992 0.000) 3.999 1.500 ( 0.237 3.992 0.000) 3.999 1.500 ( 0.237 3.992 0.000) 3.999 1.565 ( -2.662 -0.086 0.000) 2.663 1.565 ( -2.662 -0.086 0.000) 2.663 1.565 ( 2.662 0.086 0.000) 2.663 1.565 ( 2.662 0.086 0.000) 2.663 1.677 ( -1.508 -0.913 0.000) 1.763 1.677 ( -1.508 -0.913 0.000) 1.763 1.677 ( 1.508 0.913 0.000) 1.763 1.677 ( 1.508 0.913 0.000) 1.763 1.716 ( -0.736 -2.191 0.000) 2.311 1.716 ( -0.736 -2.191 0.000) 2.311 1.716 ( 0.736 2.191 0.000) 2.311 1.716 ( 0.736 2.191 0.000) 2.311 1.840 ( -1.030 -0.015 0.000) 1.030 1.840 ( -1.030 -0.015 0.000) 1.030 1.840 ( 1.030 0.015 0.000) 1.030 1.840 ( 1.030 0.015 0.000) 1.030 1.913 ( -1.089 -0.138 0.000) 1.097 1.913 ( -1.089 -0.138 0.000) 1.097 1.913 ( 1.089 0.138 0.000) 1.097 1.913 ( 1.089 0.138 0.000) 1.097 2.031 ( -0.670 -2.146 0.000) 2.248 2.031 ( -0.670 -2.146 0.000) 2.248 2.031 ( 0.670 2.146 0.000) 2.248 2.031 ( 0.670 2.146 0.000) 2.248 2.072 ( -1.067 -0.700 0.000) 1.277 2.072 ( -1.067 -0.700 0.000) 1.277 2.072 ( 1.067 0.700 -0.000) 1.277 2.072 ( 1.067 0.700 0.000) 1.277 2.136 ( -0.057 -0.443 0.000) 0.447 2.136 ( -0.057 -0.443 0.000) 0.447 2.136 ( 0.057 0.443 0.000) 0.447 2.136 ( 0.057 0.443 0.000) 0.447 2.235 ( -0.248 -0.322 0.000) 0.406 2.235 ( -0.248 -0.322 0.000) 0.406 2.235 ( 0.248 0.322 0.000) 0.406 2.235 ( 0.248 0.322 0.000) 0.406 2.498 ( -0.754 -0.937 0.000) 1.203 2.498 ( -0.754 -0.937 0.000) 1.203 2.498 ( 0.754 0.937 0.000) 1.203 2.498 ( 0.754 0.937 0.000) 1.203 2.612 ( -1.312 -0.326 0.000) 1.352 2.612 ( -1.312 -0.326 0.000) 1.352 2.612 ( 1.312 0.326 0.000) 1.352 2.612 ( 1.312 0.326 0.000) 1.352 2.677 ( -1.448 -1.087 0.000) 1.811 2.677 ( -1.448 -1.087 0.000) 1.811 2.677 ( 1.448 1.087 0.000) 1.811 2.677 ( 1.448 1.087 0.000) 1.811 2.741 ( -1.070 -1.121 0.000) 1.550 2.741 ( -1.070 -1.121 0.000) 1.550 2.741 ( 1.070 1.121 0.000) 1.550 2.741 ( 1.070 1.121 0.000) 1.550 2.816 ( -1.139 -0.211 0.000) 1.158 2.816 ( -1.139 -0.211 0.000) 1.158 2.816 ( 1.139 0.211 0.000) 1.158 2.816 ( 1.139 0.211 0.000) 1.158 2.967 ( -0.348 -1.839 0.000) 1.872 2.967 ( -0.348 -1.839 0.000) 1.872 2.967 ( 0.348 1.839 0.000) 1.872 2.967 ( 0.348 1.839 0.000) 1.872 3.021 ( -0.526 -1.154 0.000) 1.268 3.021 ( -0.526 -1.154 0.000) 1.268 3.021 ( 0.526 1.154 0.000) 1.268 3.021 ( 0.526 1.154 0.000) 1.268 3.072 ( -0.039 -0.290 0.000) 0.293 3.072 ( -0.039 -0.290 0.000) 0.293 3.072 ( 0.039 0.290 0.000) 0.293 3.072 ( 0.039 0.290 0.000) 0.293 3.111 ( -0.284 -0.658 -0.000) 0.717 3.111 ( -0.284 -0.658 0.000) 0.717 3.111 ( 0.284 0.658 -0.000) 0.717 3.111 ( 0.284 0.658 0.000) 0.717 3.177 ( -0.175 -1.462 0.000) 1.472 3.177 ( -0.175 -1.462 0.000) 1.472 3.177 ( 0.175 1.462 0.000) 1.472 3.177 ( 0.175 1.462 0.000) 1.472 3.304 ( -0.881 -1.915 0.000) 2.108 3.304 ( -0.881 -1.915 0.000) 2.108 3.304 ( 0.881 1.915 0.000) 2.108 3.304 ( 0.881 1.915 0.000) 2.108 3.335 ( -1.385 -2.047 0.000) 2.471 3.335 ( -1.385 -2.047 0.000) 2.471 3.335 ( 1.385 2.047 -0.000) 2.471 3.335 ( 1.385 2.047 0.000) 2.471 3.395 ( -2.125 -0.008 -0.000) 2.125 3.395 ( -2.125 -0.008 0.000) 2.125 3.395 ( 2.125 0.008 0.000) 2.125 3.395 ( 2.125 0.008 0.000) 2.125 3.492 ( -0.711 -0.285 0.000) 0.767 3.492 ( -0.711 -0.285 0.000) 0.767 3.492 ( 0.711 0.285 0.000) 0.767 3.492 ( 0.711 0.285 0.000) 0.767 3.571 ( -0.007 -1.483 0.000) 1.483 3.571 ( -0.007 -1.483 0.000) 1.483 3.571 ( 0.007 1.483 -0.000) 1.483 3.571 ( 0.007 1.483 0.000) 1.483 3.698 ( -0.618 -0.117 0.000) 0.629 3.698 ( -0.618 -0.117 0.000) 0.629 3.698 ( 0.618 0.117 0.000) 0.629 3.698 ( 0.618 0.117 0.000) 0.629 3.717 ( -0.131 -0.418 0.000) 0.438 3.717 ( -0.131 -0.418 0.000) 0.438 3.717 ( 0.131 0.418 -0.000) 0.438 3.717 ( 0.131 0.418 0.000) 0.438 3.777 ( -0.046 -1.627 0.000) 1.628 3.777 ( -0.046 -1.627 0.000) 1.628 3.777 ( 0.046 1.627 0.000) 1.628 3.777 ( 0.046 1.627 0.000) 1.628 3.878 ( -0.185 -0.858 0.000) 0.878 3.878 ( -0.185 -0.858 0.000) 0.878 3.878 ( 0.185 0.858 0.000) 0.878 3.878 ( 0.185 0.858 0.000) 0.878 3.958 ( -0.302 -1.391 0.000) 1.424 3.958 ( -0.302 -1.391 0.000) 1.424 3.958 ( 0.302 1.391 0.000) 1.424 3.958 ( 0.302 1.391 0.000) 1.424 4.063 ( -0.012 -1.552 0.000) 1.552 4.063 ( -0.012 -1.552 0.000) 1.552 4.063 ( 0.012 1.552 0.000) 1.552 4.063 ( 0.012 1.552 0.000) 1.552 4.158 ( -1.192 -0.002 0.000) 1.192 4.158 ( -1.192 -0.002 0.000) 1.192 4.158 ( 1.192 0.002 0.000) 1.192 4.158 ( 1.192 0.002 0.000) 1.192 4.195 ( -1.115 -0.269 0.000) 1.147 4.195 ( -1.115 -0.269 0.000) 1.147 4.195 ( 1.115 0.269 0.000) 1.147 4.195 ( 1.115 0.269 0.000) 1.147 4.251 ( -0.004 -2.173 0.000) 2.173 4.251 ( -0.004 -2.173 0.000) 2.173 4.251 ( 0.004 2.173 0.000) 2.173 4.251 ( 0.004 2.173 0.000) 2.173 4.308 ( -0.972 -0.185 0.000) 0.989 4.308 ( -0.972 -0.185 0.000) 0.989 4.308 ( 0.972 0.185 0.000) 0.989 4.308 ( 0.972 0.185 0.000) 0.989 4.406 ( -0.002 -0.198 0.000) 0.198 4.406 ( -0.002 -0.198 0.000) 0.198 4.406 ( 0.002 0.198 0.000) 0.198 4.406 ( 0.002 0.198 0.000) 0.198 4.439 ( -0.006 -1.331 0.000) 1.331 4.439 ( -0.006 -1.331 0.000) 1.331 4.439 ( 0.006 1.331 0.000) 1.331 4.439 ( 0.006 1.331 0.000) 1.331 4.531 ( -0.110 -0.520 0.000) 0.532 4.531 ( -0.110 -0.520 0.000) 0.532 4.531 ( 0.110 0.520 0.000) 0.532 4.531 ( 0.110 0.520 0.000) 0.532 4.879 ( -0.902 -0.070 0.000) 0.904 4.879 ( -0.902 -0.070 0.000) 0.904 4.879 ( 0.902 0.070 0.000) 0.904 4.879 ( 0.902 0.070 0.000) 0.904 4.937 ( -1.974 -0.389 0.000) 2.012 4.937 ( -1.974 -0.389 0.000) 2.012 4.937 ( 1.974 0.389 0.000) 2.012 4.937 ( 1.974 0.389 0.000) 2.012 5.569 ( -0.239 -0.557 0.000) 0.606 5.569 ( -0.239 -0.557 0.000) 0.606 5.569 ( 0.239 0.557 0.000) 0.606 5.569 ( 0.239 0.557 0.000) 0.606 7.371 ( -0.035 -1.036 0.000) 1.036 7.371 ( -0.035 -1.036 0.000) 1.036 7.371 ( 0.035 1.036 0.000) 1.036 7.371 ( 0.035 1.036 0.000) 1.036 7.690 ( -0.854 -0.161 0.000) 0.869 7.690 ( -0.854 -0.161 0.000) 0.869 7.690 ( 0.854 0.161 0.000) 0.869 7.690 ( 0.854 0.161 0.000) 0.869 7.774 ( -1.689 -0.633 0.000) 1.804 7.774 ( -1.689 -0.633 0.000) 1.804 7.774 ( 1.689 0.633 0.000) 1.804 7.774 ( 1.689 0.633 0.000) 1.804 7.868 ( -0.711 -1.517 0.000) 1.676 7.868 ( -0.711 -1.517 0.000) 1.676 7.868 ( 0.711 1.517 0.000) 1.676 7.868 ( 0.711 1.517 0.000) 1.676 7.951 ( -0.761 -1.736 0.000) 1.895 7.951 ( -0.761 -1.736 0.000) 1.895 7.951 ( 0.761 1.736 0.000) 1.895 7.951 ( 0.761 1.736 0.000) 1.895 8.081 ( -1.076 -0.674 0.000) 1.270 8.081 ( -1.076 -0.674 0.000) 1.270 8.081 ( 1.076 0.674 0.000) 1.270 8.081 ( 1.076 0.674 0.000) 1.270 8.295 ( -1.877 -0.836 0.000) 2.055 8.295 ( -1.877 -0.836 0.000) 2.055 8.295 ( 1.877 0.836 0.000) 2.055 8.295 ( 1.877 0.836 0.000) 2.055 8.621 ( -2.759 -0.466 0.000) 2.798 8.621 ( -2.759 -0.466 0.000) 2.798 8.621 ( 2.759 0.466 0.000) 2.798 8.621 ( 2.759 0.466 0.000) 2.798 =================== 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 3/14592 10.0 26.491 25.605 20.526 0.000 0.000 0.000 3/14592 20.0 6.835 6.160 4.493 0.000 0.000 0.000 3/14592 30.0 3.216 2.841 2.052 0.000 0.000 0.000 3/14592 40.0 1.957 1.721 1.237 0.000 0.000 0.000 3/14592 50.0 1.377 1.212 0.867 0.000 0.000 0.000 3/14592 60.0 1.058 0.934 0.665 0.000 0.000 0.000 3/14592 70.0 0.861 0.761 0.540 0.000 0.000 0.000 3/14592 80.0 0.727 0.643 0.456 0.000 0.000 0.000 3/14592 90.0 0.631 0.559 0.395 0.000 0.000 0.000 3/14592 100.0 0.559 0.495 0.350 0.000 0.000 0.000 3/14592 110.0 0.502 0.444 0.314 0.000 0.000 0.000 3/14592 120.0 0.456 0.404 0.285 0.000 0.000 0.000 3/14592 130.0 0.419 0.370 0.261 0.000 0.000 0.000 3/14592 140.0 0.387 0.342 0.241 0.000 0.000 0.000 3/14592 150.0 0.360 0.318 0.224 0.000 0.000 0.000 3/14592 160.0 0.337 0.297 0.210 0.000 0.000 0.000 3/14592 170.0 0.317 0.279 0.197 0.000 0.000 0.000 3/14592 180.0 0.299 0.263 0.186 0.000 0.000 0.000 3/14592 190.0 0.283 0.249 0.176 0.000 0.000 0.000 3/14592 200.0 0.269 0.236 0.167 0.000 0.000 0.000 3/14592 210.0 0.256 0.225 0.158 0.000 0.000 0.000 3/14592 220.0 0.244 0.214 0.151 0.000 0.000 0.000 3/14592 230.0 0.233 0.205 0.144 0.000 0.000 0.000 3/14592 240.0 0.224 0.196 0.138 0.000 0.000 0.000 3/14592 250.0 0.215 0.188 0.133 0.000 0.000 0.000 3/14592 260.0 0.206 0.181 0.128 0.000 0.000 0.000 3/14592 270.0 0.199 0.174 0.123 0.000 0.000 0.000 3/14592 280.0 0.192 0.168 0.118 0.000 0.000 0.000 3/14592 290.0 0.185 0.162 0.114 0.000 0.000 0.000 3/14592 300.0 0.179 0.157 0.111 0.000 0.000 0.000 3/14592 310.0 0.173 0.152 0.107 0.000 0.000 0.000 3/14592 320.0 0.168 0.147 0.104 0.000 0.000 0.000 3/14592 330.0 0.163 0.142 0.100 0.000 0.000 0.000 3/14592 340.0 0.158 0.138 0.097 0.000 0.000 0.000 3/14592 350.0 0.154 0.134 0.095 0.000 0.000 0.000 3/14592 360.0 0.149 0.131 0.092 0.000 0.000 0.000 3/14592 370.0 0.145 0.127 0.090 0.000 0.000 0.000 3/14592 380.0 0.142 0.124 0.087 0.000 0.000 0.000 3/14592 390.0 0.138 0.120 0.085 0.000 0.000 0.000 3/14592 400.0 0.135 0.117 0.083 0.000 0.000 0.000 3/14592 410.0 0.131 0.115 0.081 0.000 0.000 0.000 3/14592 420.0 0.128 0.112 0.079 0.000 0.000 0.000 3/14592 430.0 0.125 0.109 0.077 0.000 0.000 0.000 3/14592 440.0 0.122 0.107 0.075 0.000 0.000 0.000 3/14592 450.0 0.120 0.104 0.074 0.000 0.000 0.000 3/14592 460.0 0.117 0.102 0.072 0.000 0.000 0.000 3/14592 470.0 0.115 0.100 0.071 0.000 0.000 0.000 3/14592 480.0 0.112 0.098 0.069 0.000 0.000 0.000 3/14592 490.0 0.110 0.096 0.068 0.000 0.000 0.000 3/14592 500.0 0.108 0.094 0.066 0.000 0.000 0.000 3/14592 510.0 0.106 0.092 0.065 0.000 0.000 0.000 3/14592 520.0 0.104 0.090 0.064 0.000 0.000 0.000 3/14592 530.0 0.102 0.089 0.063 0.000 0.000 0.000 3/14592 540.0 0.100 0.087 0.061 0.000 0.000 0.000 3/14592 550.0 0.098 0.085 0.060 0.000 0.000 0.000 3/14592 560.0 0.096 0.084 0.059 0.000 0.000 0.000 3/14592 570.0 0.095 0.082 0.058 0.000 0.000 0.000 3/14592 580.0 0.093 0.081 0.057 0.000 0.000 0.000 3/14592 590.0 0.091 0.080 0.056 0.000 0.000 0.000 3/14592 600.0 0.090 0.078 0.055 0.000 0.000 0.000 3/14592 610.0 0.089 0.077 0.054 0.000 0.000 0.000 3/14592 620.0 0.087 0.076 0.053 0.000 0.000 0.000 3/14592 630.0 0.086 0.075 0.053 0.000 0.000 0.000 3/14592 640.0 0.084 0.073 0.052 0.000 0.000 0.000 3/14592 650.0 0.083 0.072 0.051 0.000 0.000 0.000 3/14592 660.0 0.082 0.071 0.050 0.000 0.000 0.000 3/14592 670.0 0.081 0.070 0.050 0.000 0.000 0.000 3/14592 680.0 0.079 0.069 0.049 0.000 0.000 0.000 3/14592 690.0 0.078 0.068 0.048 0.000 0.000 0.000 3/14592 700.0 0.077 0.067 0.047 0.000 0.000 0.000 3/14592 710.0 0.076 0.066 0.047 0.000 0.000 0.000 3/14592 720.0 0.075 0.065 0.046 0.000 0.000 0.000 3/14592 730.0 0.074 0.064 0.045 0.000 0.000 0.000 3/14592 740.0 0.073 0.064 0.045 0.000 0.000 0.000 3/14592 750.0 0.072 0.063 0.044 0.000 0.000 0.000 3/14592 760.0 0.071 0.062 0.044 0.000 0.000 0.000 3/14592 770.0 0.070 0.061 0.043 0.000 0.000 0.000 3/14592 780.0 0.069 0.060 0.043 0.000 0.000 0.000 3/14592 790.0 0.068 0.060 0.042 0.000 0.000 0.000 3/14592 800.0 0.068 0.059 0.041 0.000 0.000 0.000 3/14592 810.0 0.067 0.058 0.041 0.000 0.000 0.000 3/14592 820.0 0.066 0.057 0.040 0.000 0.000 0.000 3/14592 830.0 0.065 0.057 0.040 0.000 0.000 0.000 3/14592 840.0 0.064 0.056 0.040 0.000 0.000 0.000 3/14592 850.0 0.064 0.055 0.039 0.000 0.000 0.000 3/14592 860.0 0.063 0.055 0.039 0.000 0.000 0.000 3/14592 870.0 0.062 0.054 0.038 0.000 0.000 0.000 3/14592 880.0 0.061 0.053 0.038 0.000 0.000 0.000 3/14592 890.0 0.061 0.053 0.037 0.000 0.000 0.000 3/14592 900.0 0.060 0.052 0.037 0.000 0.000 0.000 3/14592 910.0 0.059 0.052 0.036 0.000 0.000 0.000 3/14592 920.0 0.059 0.051 0.036 0.000 0.000 0.000 3/14592 930.0 0.058 0.051 0.036 0.000 0.000 0.000 3/14592 940.0 0.058 0.050 0.035 0.000 0.000 0.000 3/14592 950.0 0.057 0.050 0.035 0.000 0.000 0.000 3/14592 960.0 0.056 0.049 0.035 0.000 0.000 0.000 3/14592 970.0 0.056 0.048 0.034 0.000 0.000 0.000 3/14592 980.0 0.055 0.048 0.034 0.000 0.000 0.000 3/14592 990.0 0.055 0.048 0.034 0.000 0.000 0.000 3/14592 1000.0 0.054 0.047 0.033 0.000 0.000 0.000 3/14592 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:18:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|