----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:33:18]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.590843490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.590843490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.121011920000000 Atomic positions (fractional): *1 Rb 0.17432828733083 0.14709762932808 0.02378172259923 85.468 *2 Rb 0.12109842757295 0.41213354363071 0.98807513616155 85.468 3 Rb 0.67432828733083 0.64709762932808 0.47621827740077 85.468 4 Rb 0.08786645636929 0.62109842757295 0.48807513616155 85.468 5 Rb 0.14709762932808 0.82567171266917 0.97621827740078 85.468 6 Rb 0.37890157242705 0.08786645636929 0.51192486383845 85.468 7 Rb 0.32567171266917 0.35290237067192 0.47621827740077 85.468 8 Rb 0.87890157242705 0.58786645636929 0.98807513616155 85.468 9 Rb 0.41213354363071 0.87890157242705 0.01192486383846 85.468 10 Rb 0.91213354363071 0.37890157242705 0.48807513616155 85.468 11 Rb 0.35290237067192 0.67432828733083 0.52378172259922 85.468 12 Rb 0.62109842757295 0.91213354363071 0.51192486383845 85.468 13 Rb 0.82567171266917 0.85290237067192 0.02378172259923 85.468 14 Rb 0.58786645636929 0.12109842757295 0.01192486383846 85.468 15 Rb 0.85290237067192 0.17432828733083 0.97621827740078 85.468 16 Rb 0.64709762932808 0.32567171266917 0.52378172259922 85.468 *17 Hg 0.93717685040868 0.12951147578093 0.47345804004879 200.590 18 Hg 0.06282314959132 0.87048852421907 0.47345804004879 200.590 19 Hg 0.62951147578093 0.56282314959132 0.97345804004879 200.590 20 Hg 0.37048852421907 0.43717685040868 0.97345804004879 200.590 21 Hg 0.43717685040868 0.62951147578093 0.02654195995121 200.590 22 Hg 0.87048852421907 0.93717685040868 0.52654195995121 200.590 23 Hg 0.56282314959132 0.37048852421907 0.02654195995121 200.590 24 Hg 0.12951147578093 0.06282314959132 0.52654195995121 200.590 *25 P 0.90657400831487 0.73114168921077 0.52069210440098 30.974 26 P 0.09342599168513 0.26885831078923 0.52069210440098 30.974 27 P 0.73114168921077 0.09342599168513 0.47930789559902 30.974 28 P 0.76885831078923 0.40657400831487 0.02069210440098 30.974 29 P 0.59342599168513 0.76885831078923 0.97930789559902 30.974 30 P 0.40657400831487 0.23114168921077 0.97930789559902 30.974 31 P 0.23114168921077 0.59342599168513 0.02069210440098 30.974 32 P 0.26885831078923 0.90657400831487 0.47930789559902 30.974 *33 Se 0.48084654339488 0.26633216288563 0.21853273684433 78.960 *34 Se 0.30380942497588 0.69857115939345 0.00928325567759 78.960 35 Se 0.19619057502411 0.80142884060655 0.49071674432241 78.960 *36 Se 0.48998667233533 0.43087980810762 0.73316771632211 78.960 37 Se 0.06912019189238 0.98998667233533 0.23316771632211 78.960 38 Se 0.01915345660512 0.23366783711437 0.28146726315567 78.960 39 Se 0.56912019189239 0.48998667233533 0.26683228367789 78.960 *40 Se 0.53569564991533 0.75280773942032 0.70890386538519 78.960 *41 Se 0.88708366887186 0.37189633850646 0.97661541365597 78.960 42 Se 0.51001332766467 0.56912019189239 0.73316771632211 78.960 43 Se 0.37189633850646 0.11291633112814 0.02338458634403 78.960 44 Se 0.74719226057968 0.03569564991533 0.20890386538519 78.960 45 Se 0.26633216288563 0.51915345660512 0.78146726315567 78.960 46 Se 0.25280773942032 0.96430435008467 0.20890386538519 78.960 47 Se 0.76633216288563 0.01915345660512 0.71853273684433 78.960 48 Se 0.93087980810761 0.01001332766467 0.23316771632211 78.960 49 Se 0.01001332766467 0.06912019189238 0.76683228367789 78.960 50 Se 0.46430435008467 0.24719226057967 0.70890386538519 78.960 51 Se 0.80142884060655 0.80380942497589 0.50928325567759 78.960 52 Se 0.62810366149354 0.88708366887186 0.02338458634403 78.960 53 Se 0.61291633112814 0.12810366149354 0.52338458634403 78.960 54 Se 0.11291633112814 0.62810366149354 0.97661541365597 78.960 55 Se 0.24719226057967 0.53569564991533 0.29109613461481 78.960 56 Se 0.43087980810762 0.51001332766467 0.26683228367789 78.960 57 Se 0.73366783711437 0.48084654339488 0.78146726315567 78.960 58 Se 0.96430435008467 0.74719226057968 0.79109613461481 78.960 59 Se 0.03569564991533 0.25280773942032 0.79109613461481 78.960 60 Se 0.23366783711437 0.98084654339488 0.71853273684433 78.960 61 Se 0.80380942497589 0.19857115939345 0.49071674432241 78.960 62 Se 0.69857115939345 0.69619057502411 0.99071674432241 78.960 63 Se 0.75280773942032 0.46430435008467 0.29109613461481 78.960 64 Se 0.12810366149354 0.38708366887186 0.47661541365597 78.960 65 Se 0.19857115939345 0.19619057502411 0.50928325567759 78.960 66 Se 0.98998667233533 0.93087980810761 0.76683228367789 78.960 67 Se 0.87189633850646 0.61291633112814 0.47661541365597 78.960 68 Se 0.51915345660512 0.73366783711437 0.21853273684433 78.960 69 Se 0.69619057502411 0.30142884060655 0.00928325567759 78.960 70 Se 0.98084654339488 0.76633216288563 0.28146726315567 78.960 71 Se 0.38708366887186 0.87189633850646 0.52338458634403 78.960 72 Se 0.30142884060655 0.30380942497588 0.99071674432241 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 17.590843490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.590843490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.121011920000000 Atomic positions (fractional): *1 Rb 0.17432828733083 0.14709762932808 0.02378172259923 85.468 > 1 *2 Rb 0.12109842757295 0.41213354363071 0.98807513616155 85.468 > 2 3 Rb 0.67432828733083 0.64709762932808 0.47621827740077 85.468 > 3 4 Rb 0.08786645636929 0.62109842757295 0.48807513616155 85.468 > 4 5 Rb 0.14709762932808 0.82567171266917 0.97621827740078 85.468 > 5 6 Rb 0.37890157242705 0.08786645636929 0.51192486383845 85.468 > 6 7 Rb 0.32567171266917 0.35290237067192 0.47621827740077 85.468 > 7 8 Rb 0.87890157242705 0.58786645636929 0.98807513616155 85.468 > 8 9 Rb 0.41213354363071 0.87890157242705 0.01192486383846 85.468 > 9 10 Rb 0.91213354363071 0.37890157242705 0.48807513616155 85.468 > 10 11 Rb 0.35290237067192 0.67432828733083 0.52378172259922 85.468 > 11 12 Rb 0.62109842757295 0.91213354363071 0.51192486383845 85.468 > 12 13 Rb 0.82567171266917 0.85290237067192 0.02378172259923 85.468 > 13 14 Rb 0.58786645636929 0.12109842757295 0.01192486383846 85.468 > 14 15 Rb 0.85290237067192 0.17432828733083 0.97621827740078 85.468 > 15 16 Rb 0.64709762932808 0.32567171266917 0.52378172259922 85.468 > 16 *17 Hg 0.93717685040868 0.12951147578093 0.47345804004879 200.590 > 17 18 Hg 0.06282314959132 0.87048852421907 0.47345804004879 200.590 > 18 19 Hg 0.62951147578093 0.56282314959132 0.97345804004879 200.590 > 19 20 Hg 0.37048852421907 0.43717685040868 0.97345804004879 200.590 > 20 21 Hg 0.43717685040868 0.62951147578093 0.02654195995121 200.590 > 21 22 Hg 0.87048852421907 0.93717685040868 0.52654195995121 200.590 > 22 23 Hg 0.56282314959132 0.37048852421907 0.02654195995121 200.590 > 23 24 Hg 0.12951147578093 0.06282314959132 0.52654195995121 200.590 > 24 *25 P 0.90657400831487 0.73114168921077 0.52069210440098 30.974 > 25 26 P 0.09342599168513 0.26885831078923 0.52069210440098 30.974 > 26 27 P 0.73114168921077 0.09342599168513 0.47930789559902 30.974 > 27 28 P 0.76885831078923 0.40657400831487 0.02069210440098 30.974 > 28 29 P 0.59342599168513 0.76885831078923 0.97930789559902 30.974 > 29 30 P 0.40657400831487 0.23114168921077 0.97930789559902 30.974 > 30 31 P 0.23114168921077 0.59342599168513 0.02069210440098 30.974 > 31 32 P 0.26885831078923 0.90657400831487 0.47930789559902 30.974 > 32 *33 Se 0.48084654339488 0.26633216288563 0.21853273684433 78.960 > 33 *34 Se 0.30380942497588 0.69857115939345 0.00928325567759 78.960 > 34 35 Se 0.19619057502411 0.80142884060655 0.49071674432241 78.960 > 35 *36 Se 0.48998667233533 0.43087980810762 0.73316771632211 78.960 > 36 37 Se 0.06912019189238 0.98998667233533 0.23316771632211 78.960 > 37 38 Se 0.01915345660512 0.23366783711437 0.28146726315567 78.960 > 38 39 Se 0.56912019189239 0.48998667233533 0.26683228367789 78.960 > 39 *40 Se 0.53569564991533 0.75280773942032 0.70890386538519 78.960 > 40 *41 Se 0.88708366887186 0.37189633850646 0.97661541365597 78.960 > 41 42 Se 0.51001332766467 0.56912019189239 0.73316771632211 78.960 > 42 43 Se 0.37189633850646 0.11291633112814 0.02338458634403 78.960 > 43 44 Se 0.74719226057968 0.03569564991533 0.20890386538519 78.960 > 44 45 Se 0.26633216288563 0.51915345660512 0.78146726315567 78.960 > 45 46 Se 0.25280773942032 0.96430435008467 0.20890386538519 78.960 > 46 47 Se 0.76633216288563 0.01915345660512 0.71853273684433 78.960 > 47 48 Se 0.93087980810761 0.01001332766467 0.23316771632211 78.960 > 48 49 Se 0.01001332766467 0.06912019189238 0.76683228367789 78.960 > 49 50 Se 0.46430435008467 0.24719226057967 0.70890386538519 78.960 > 50 51 Se 0.80142884060655 0.80380942497589 0.50928325567759 78.960 > 51 52 Se 0.62810366149354 0.88708366887186 0.02338458634403 78.960 > 52 53 Se 0.61291633112814 0.12810366149354 0.52338458634403 78.960 > 53 54 Se 0.11291633112814 0.62810366149354 0.97661541365597 78.960 > 54 55 Se 0.24719226057967 0.53569564991533 0.29109613461481 78.960 > 55 56 Se 0.43087980810762 0.51001332766467 0.26683228367789 78.960 > 56 57 Se 0.73366783711437 0.48084654339488 0.78146726315567 78.960 > 57 58 Se 0.96430435008467 0.74719226057968 0.79109613461481 78.960 > 58 59 Se 0.03569564991533 0.25280773942032 0.79109613461481 78.960 > 59 60 Se 0.23366783711437 0.98084654339488 0.71853273684433 78.960 > 60 61 Se 0.80380942497589 0.19857115939345 0.49071674432241 78.960 > 61 62 Se 0.69857115939345 0.69619057502411 0.99071674432241 78.960 > 62 63 Se 0.75280773942032 0.46430435008467 0.29109613461481 78.960 > 63 64 Se 0.12810366149354 0.38708366887186 0.47661541365597 78.960 > 64 65 Se 0.19857115939345 0.19619057502411 0.50928325567759 78.960 > 65 66 Se 0.98998667233533 0.93087980810761 0.76683228367789 78.960 > 66 67 Se 0.87189633850646 0.61291633112814 0.47661541365597 78.960 > 67 68 Se 0.51915345660512 0.73366783711437 0.21853273684433 78.960 > 68 69 Se 0.69619057502411 0.30142884060655 0.00928325567759 78.960 > 69 70 Se 0.98084654339488 0.76633216288563 0.28146726315567 78.960 > 70 71 Se 0.38708366887186 0.87189633850646 0.52338458634403 78.960 > 71 72 Se 0.30142884060655 0.30380942497588 0.99071674432241 78.960 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.590843490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.590843490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.242023840000000 Atomic positions (fractional): *1 Rb 0.17432828733083 0.14709762932808 0.01189086129961 85.468 > 1 2 Rb 0.17432828733083 0.14709762932808 0.51189086129961 85.468 > 1 *3 Rb 0.12109842757295 0.41213354363071 0.49403756808077 85.468 > 2 4 Rb 0.12109842757295 0.41213354363071 0.99403756808077 85.468 > 2 5 Rb 0.67432828733083 0.64709762932808 0.23810913870039 85.468 > 3 6 Rb 0.67432828733083 0.64709762932808 0.73810913870039 85.468 > 3 7 Rb 0.08786645636929 0.62109842757295 0.24403756808077 85.468 > 4 8 Rb 0.08786645636929 0.62109842757295 0.74403756808077 85.468 > 4 9 Rb 0.14709762932808 0.82567171266917 0.48810913870039 85.468 > 5 10 Rb 0.14709762932808 0.82567171266917 0.98810913870039 85.468 > 5 11 Rb 0.37890157242705 0.08786645636929 0.25596243191923 85.468 > 6 12 Rb 0.37890157242705 0.08786645636929 0.75596243191923 85.468 > 6 13 Rb 0.32567171266917 0.35290237067192 0.23810913870039 85.468 > 7 14 Rb 0.32567171266917 0.35290237067192 0.73810913870039 85.468 > 7 15 Rb 0.87890157242705 0.58786645636929 0.49403756808077 85.468 > 8 16 Rb 0.87890157242705 0.58786645636929 0.99403756808077 85.468 > 8 17 Rb 0.41213354363071 0.87890157242705 0.00596243191923 85.468 > 9 18 Rb 0.41213354363071 0.87890157242705 0.50596243191923 85.468 > 9 19 Rb 0.91213354363071 0.37890157242705 0.24403756808077 85.468 > 10 20 Rb 0.91213354363071 0.37890157242705 0.74403756808077 85.468 > 10 21 Rb 0.35290237067192 0.67432828733083 0.26189086129961 85.468 > 11 22 Rb 0.35290237067192 0.67432828733083 0.76189086129961 85.468 > 11 23 Rb 0.62109842757295 0.91213354363071 0.25596243191923 85.468 > 12 24 Rb 0.62109842757295 0.91213354363071 0.75596243191923 85.468 > 12 25 Rb 0.82567171266917 0.85290237067192 0.01189086129961 85.468 > 13 26 Rb 0.82567171266917 0.85290237067192 0.51189086129961 85.468 > 13 27 Rb 0.58786645636929 0.12109842757295 0.00596243191923 85.468 > 14 28 Rb 0.58786645636929 0.12109842757295 0.50596243191923 85.468 > 14 29 Rb 0.85290237067192 0.17432828733083 0.48810913870039 85.468 > 15 30 Rb 0.85290237067192 0.17432828733083 0.98810913870039 85.468 > 15 31 Rb 0.64709762932808 0.32567171266917 0.26189086129961 85.468 > 16 32 Rb 0.64709762932808 0.32567171266917 0.76189086129961 85.468 > 16 *33 Hg 0.93717685040868 0.12951147578093 0.23672902002439 200.590 > 17 34 Hg 0.93717685040868 0.12951147578093 0.73672902002439 200.590 > 17 35 Hg 0.06282314959132 0.87048852421907 0.23672902002439 200.590 > 18 36 Hg 0.06282314959132 0.87048852421907 0.73672902002439 200.590 > 18 37 Hg 0.62951147578093 0.56282314959132 0.48672902002439 200.590 > 19 38 Hg 0.62951147578093 0.56282314959132 0.98672902002439 200.590 > 19 39 Hg 0.37048852421907 0.43717685040868 0.48672902002439 200.590 > 20 40 Hg 0.37048852421907 0.43717685040868 0.98672902002439 200.590 > 20 41 Hg 0.43717685040868 0.62951147578093 0.01327097997561 200.590 > 21 42 Hg 0.43717685040868 0.62951147578093 0.51327097997561 200.590 > 21 43 Hg 0.87048852421907 0.93717685040868 0.26327097997561 200.590 > 22 44 Hg 0.87048852421907 0.93717685040868 0.76327097997561 200.590 > 22 45 Hg 0.56282314959132 0.37048852421907 0.01327097997561 200.590 > 23 46 Hg 0.56282314959132 0.37048852421907 0.51327097997561 200.590 > 23 47 Hg 0.12951147578093 0.06282314959132 0.26327097997561 200.590 > 24 48 Hg 0.12951147578093 0.06282314959132 0.76327097997561 200.590 > 24 *49 P 0.90657400831487 0.73114168921077 0.26034605220049 30.974 > 25 50 P 0.90657400831487 0.73114168921077 0.76034605220049 30.974 > 25 51 P 0.09342599168513 0.26885831078923 0.26034605220049 30.974 > 26 52 P 0.09342599168513 0.26885831078923 0.76034605220049 30.974 > 26 53 P 0.73114168921077 0.09342599168513 0.23965394779951 30.974 > 27 54 P 0.73114168921077 0.09342599168513 0.73965394779951 30.974 > 27 55 P 0.76885831078923 0.40657400831487 0.01034605220049 30.974 > 28 56 P 0.76885831078923 0.40657400831487 0.51034605220049 30.974 > 28 57 P 0.59342599168513 0.76885831078923 0.48965394779951 30.974 > 29 58 P 0.59342599168513 0.76885831078923 0.98965394779951 30.974 > 29 59 P 0.40657400831487 0.23114168921077 0.48965394779951 30.974 > 30 60 P 0.40657400831487 0.23114168921077 0.98965394779951 30.974 > 30 61 P 0.23114168921077 0.59342599168513 0.01034605220049 30.974 > 31 62 P 0.23114168921077 0.59342599168513 0.51034605220049 30.974 > 31 63 P 0.26885831078923 0.90657400831487 0.23965394779951 30.974 > 32 64 P 0.26885831078923 0.90657400831487 0.73965394779951 30.974 > 32 *65 Se 0.48084654339488 0.26633216288563 0.10926636842217 78.960 > 33 66 Se 0.48084654339488 0.26633216288563 0.60926636842217 78.960 > 33 *67 Se 0.30380942497588 0.69857115939345 0.00464162783879 78.960 > 34 68 Se 0.30380942497588 0.69857115939345 0.50464162783879 78.960 > 34 69 Se 0.19619057502411 0.80142884060655 0.24535837216121 78.960 > 35 70 Se 0.19619057502411 0.80142884060655 0.74535837216121 78.960 > 35 *71 Se 0.48998667233533 0.43087980810762 0.36658385816105 78.960 > 36 72 Se 0.48998667233533 0.43087980810762 0.86658385816105 78.960 > 36 73 Se 0.06912019189238 0.98998667233533 0.11658385816105 78.960 > 37 74 Se 0.06912019189238 0.98998667233533 0.61658385816105 78.960 > 37 75 Se 0.01915345660512 0.23366783711437 0.14073363157783 78.960 > 38 76 Se 0.01915345660512 0.23366783711437 0.64073363157783 78.960 > 38 77 Se 0.56912019189239 0.48998667233533 0.13341614183895 78.960 > 39 78 Se 0.56912019189239 0.48998667233533 0.63341614183895 78.960 > 39 *79 Se 0.53569564991533 0.75280773942032 0.35445193269259 78.960 > 40 80 Se 0.53569564991533 0.75280773942032 0.85445193269259 78.960 > 40 *81 Se 0.88708366887186 0.37189633850646 0.48830770682799 78.960 > 41 82 Se 0.88708366887186 0.37189633850646 0.98830770682799 78.960 > 41 83 Se 0.51001332766467 0.56912019189239 0.36658385816105 78.960 > 42 84 Se 0.51001332766467 0.56912019189239 0.86658385816105 78.960 > 42 85 Se 0.37189633850646 0.11291633112814 0.01169229317202 78.960 > 43 86 Se 0.37189633850646 0.11291633112814 0.51169229317202 78.960 > 43 87 Se 0.74719226057968 0.03569564991533 0.10445193269259 78.960 > 44 88 Se 0.74719226057968 0.03569564991533 0.60445193269259 78.960 > 44 89 Se 0.26633216288563 0.51915345660512 0.39073363157783 78.960 > 45 90 Se 0.26633216288563 0.51915345660512 0.89073363157783 78.960 > 45 91 Se 0.25280773942032 0.96430435008467 0.10445193269259 78.960 > 46 92 Se 0.25280773942032 0.96430435008467 0.60445193269259 78.960 > 46 93 Se 0.76633216288563 0.01915345660512 0.35926636842217 78.960 > 47 94 Se 0.76633216288563 0.01915345660512 0.85926636842217 78.960 > 47 95 Se 0.93087980810761 0.01001332766467 0.11658385816105 78.960 > 48 96 Se 0.93087980810761 0.01001332766467 0.61658385816105 78.960 > 48 97 Se 0.01001332766467 0.06912019189238 0.38341614183895 78.960 > 49 98 Se 0.01001332766467 0.06912019189238 0.88341614183895 78.960 > 49 99 Se 0.46430435008467 0.24719226057967 0.35445193269259 78.960 > 50 100 Se 0.46430435008467 0.24719226057967 0.85445193269259 78.960 > 50 101 Se 0.80142884060655 0.80380942497589 0.25464162783879 78.960 > 51 102 Se 0.80142884060655 0.80380942497589 0.75464162783879 78.960 > 51 103 Se 0.62810366149354 0.88708366887186 0.01169229317202 78.960 > 52 104 Se 0.62810366149354 0.88708366887186 0.51169229317202 78.960 > 52 105 Se 0.61291633112814 0.12810366149354 0.26169229317201 78.960 > 53 106 Se 0.61291633112814 0.12810366149354 0.76169229317201 78.960 > 53 107 Se 0.11291633112814 0.62810366149354 0.48830770682799 78.960 > 54 108 Se 0.11291633112814 0.62810366149354 0.98830770682799 78.960 > 54 109 Se 0.24719226057967 0.53569564991533 0.14554806730741 78.960 > 55 110 Se 0.24719226057967 0.53569564991533 0.64554806730741 78.960 > 55 111 Se 0.43087980810762 0.51001332766467 0.13341614183895 78.960 > 56 112 Se 0.43087980810762 0.51001332766467 0.63341614183895 78.960 > 56 113 Se 0.73366783711437 0.48084654339488 0.39073363157783 78.960 > 57 114 Se 0.73366783711437 0.48084654339488 0.89073363157783 78.960 > 57 115 Se 0.96430435008467 0.74719226057968 0.39554806730741 78.960 > 58 116 Se 0.96430435008467 0.74719226057968 0.89554806730741 78.960 > 58 117 Se 0.03569564991533 0.25280773942032 0.39554806730741 78.960 > 59 118 Se 0.03569564991533 0.25280773942032 0.89554806730741 78.960 > 59 119 Se 0.23366783711437 0.98084654339488 0.35926636842217 78.960 > 60 120 Se 0.23366783711437 0.98084654339488 0.85926636842217 78.960 > 60 121 Se 0.80380942497589 0.19857115939345 0.24535837216121 78.960 > 61 122 Se 0.80380942497589 0.19857115939345 0.74535837216121 78.960 > 61 123 Se 0.69857115939345 0.69619057502411 0.49535837216121 78.960 > 62 124 Se 0.69857115939345 0.69619057502411 0.99535837216121 78.960 > 62 125 Se 0.75280773942032 0.46430435008467 0.14554806730741 78.960 > 63 126 Se 0.75280773942032 0.46430435008467 0.64554806730741 78.960 > 63 127 Se 0.12810366149354 0.38708366887186 0.23830770682798 78.960 > 64 128 Se 0.12810366149354 0.38708366887186 0.73830770682798 78.960 > 64 129 Se 0.19857115939345 0.19619057502411 0.25464162783879 78.960 > 65 130 Se 0.19857115939345 0.19619057502411 0.75464162783879 78.960 > 65 131 Se 0.98998667233533 0.93087980810761 0.38341614183895 78.960 > 66 132 Se 0.98998667233533 0.93087980810761 0.88341614183895 78.960 > 66 133 Se 0.87189633850646 0.61291633112814 0.23830770682798 78.960 > 67 134 Se 0.87189633850646 0.61291633112814 0.73830770682798 78.960 > 67 135 Se 0.51915345660512 0.73366783711437 0.10926636842217 78.960 > 68 136 Se 0.51915345660512 0.73366783711437 0.60926636842217 78.960 > 68 137 Se 0.69619057502411 0.30142884060655 0.00464162783879 78.960 > 69 138 Se 0.69619057502411 0.30142884060655 0.50464162783879 78.960 > 69 139 Se 0.98084654339488 0.76633216288563 0.14073363157783 78.960 > 70 140 Se 0.98084654339488 0.76633216288563 0.64073363157783 78.960 > 70 141 Se 0.38708366887186 0.87189633850646 0.26169229317201 78.960 > 71 142 Se 0.38708366887186 0.87189633850646 0.76169229317201 78.960 > 71 143 Se 0.30142884060655 0.30380942497588 0.49535837216121 78.960 > 72 144 Se 0.30142884060655 0.30380942497588 0.99535837216121 78.960 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2658991 -0.0000387 0.0000000 0.0000387 6.2658991 0.0000000 0.0000000 0.0000000 5.7759640 -------------------------- Born effective charges -------------------------- 1 Rb 1.3779264 0.2396536 -0.0462118 0.4810113 1.0834406 -0.0027423 0.0043876 -0.0619851 1.5573390 2 Rb 1.5603413 0.5072399 0.0343878 0.3654196 1.3771822 0.0674596 0.0021132 0.0900610 1.2555493 3 Rb 1.3779264 0.2396536 0.0462118 0.4810113 1.0834406 0.0027423 -0.0043876 0.0619851 1.5573390 4 Rb 1.3771822 -0.3654196 -0.0674596 -0.5072399 1.5603413 0.0343878 -0.0900610 0.0021132 1.2555493 5 Rb 1.0834406 -0.4810113 0.0027423 -0.2396536 1.3779264 -0.0462118 0.0619851 0.0043876 1.5573390 6 Rb 1.5603413 0.5072399 0.0343878 0.3654196 1.3771822 0.0674596 0.0021132 0.0900610 1.2555493 7 Rb 1.3779264 0.2396536 -0.0462118 0.4810113 1.0834406 -0.0027423 0.0043876 -0.0619851 1.5573390 8 Rb 1.5603413 0.5072399 -0.0343878 0.3654196 1.3771822 -0.0674596 -0.0021132 -0.0900610 1.2555493 9 Rb 1.3771822 -0.3654196 -0.0674596 -0.5072399 1.5603413 0.0343878 -0.0900610 0.0021132 1.2555493 10 Rb 1.3771822 -0.3654196 0.0674596 -0.5072399 1.5603413 -0.0343878 0.0900610 -0.0021132 1.2555493 11 Rb 1.0834406 -0.4810113 0.0027423 -0.2396536 1.3779264 -0.0462118 0.0619851 0.0043876 1.5573390 12 Rb 1.5603413 0.5072399 -0.0343878 0.3654196 1.3771822 -0.0674596 -0.0021132 -0.0900610 1.2555493 13 Rb 1.3779264 0.2396536 0.0462118 0.4810113 1.0834406 0.0027423 -0.0043876 0.0619851 1.5573390 14 Rb 1.3771822 -0.3654196 0.0674596 -0.5072399 1.5603413 -0.0343878 0.0900610 -0.0021132 1.2555493 15 Rb 1.0834406 -0.4810113 -0.0027423 -0.2396536 1.3779264 0.0462118 -0.0619851 -0.0043876 1.5573390 16 Rb 1.0834406 -0.4810113 -0.0027423 -0.2396536 1.3779264 0.0462118 -0.0619851 -0.0043876 1.5573390 17 Hg 2.1390219 -0.3829496 -0.2707403 0.0649160 1.9717803 -0.3633838 0.1805355 -0.0157655 1.3974884 18 Hg 2.1390219 -0.3829496 0.2707403 0.0649160 1.9717803 0.3633838 -0.1805355 0.0157655 1.3974884 19 Hg 1.9717803 -0.0649160 -0.3633838 0.3829496 2.1390219 0.2707403 -0.0157655 -0.1805355 1.3974884 20 Hg 1.9717803 -0.0649160 0.3633838 0.3829496 2.1390219 -0.2707403 0.0157655 0.1805355 1.3974884 21 Hg 2.1390219 -0.3829496 0.2707403 0.0649160 1.9717803 0.3633838 -0.1805355 0.0157655 1.3974884 22 Hg 1.9717803 -0.0649160 -0.3633838 0.3829496 2.1390219 0.2707403 -0.0157655 -0.1805355 1.3974884 23 Hg 2.1390219 -0.3829496 -0.2707403 0.0649160 1.9717803 -0.3633838 0.1805355 -0.0157655 1.3974884 24 Hg 1.9717803 -0.0649160 0.3633838 0.3829496 2.1390219 -0.2707403 0.0157655 0.1805355 1.3974884 25 P 2.5352374 1.0076461 0.1020421 0.2851503 2.2447907 0.1131345 0.0159789 -0.0417985 1.9502850 26 P 2.5352374 1.0076461 -0.1020421 0.2851503 2.2447907 -0.1131345 -0.0159789 0.0417985 1.9502850 27 P 2.2447907 -0.2851503 -0.1131345 -1.0076461 2.5352374 0.1020421 0.0417985 0.0159789 1.9502850 28 P 2.2447907 -0.2851503 -0.1131345 -1.0076461 2.5352374 0.1020421 0.0417985 0.0159789 1.9502850 29 P 2.5352374 1.0076461 0.1020421 0.2851503 2.2447907 0.1131345 0.0159789 -0.0417985 1.9502850 30 P 2.5352374 1.0076461 -0.1020421 0.2851503 2.2447907 -0.1131345 -0.0159789 0.0417985 1.9502850 31 P 2.2447907 -0.2851503 0.1131345 -1.0076461 2.5352374 -0.1020421 -0.0417985 -0.0159789 1.9502850 32 P 2.2447907 -0.2851503 0.1131345 -1.0076461 2.5352374 -0.1020421 -0.0417985 -0.0159789 1.9502850 33 Se -1.6947883 -0.7018679 -0.3891277 -0.5969224 -1.2020557 0.0665493 -0.6758618 -0.1287785 -1.8432402 34 Se -1.8780028 0.0037722 0.0379359 -0.0914481 -2.1361437 0.0842090 0.0391342 0.1886929 -0.8026267 35 Se -1.8780028 0.0037722 0.0379359 -0.0914481 -2.1361437 0.0842090 0.0391342 0.1886929 -0.8026267 36 Se -1.1586523 0.4346797 0.2640271 0.3041481 0.4594822 0.2586036 0.1461430 0.1914372 -1.1219858 37 Se 0.4594822 -0.3041481 -0.2586036 -0.4346797 -1.1586523 0.2640271 -0.1914372 0.1461430 -1.1219858 38 Se -1.6947883 -0.7018679 -0.3891277 -0.5969224 -1.2020557 0.0665493 -0.6758618 -0.1287785 -1.8432402 39 Se 0.4594822 -0.3041481 0.2586036 -0.4346797 -1.1586523 -0.2640271 0.1914372 -0.1461430 -1.1219858 40 Se -1.3528129 -0.5365959 -0.7440193 -0.5689978 -1.9655559 -0.0548671 -0.6061782 0.0137699 -1.6781383 41 Se -2.2585680 0.1815605 0.1313542 0.5098617 -1.1026235 0.0620661 0.0095791 0.0678954 -0.7146708 42 Se -1.1586523 0.4346797 -0.2640271 0.3041481 0.4594822 -0.2586036 -0.1461430 -0.1914372 -1.1219858 43 Se -1.1026235 -0.5098617 -0.0620661 -0.1815605 -2.2585680 0.1313542 -0.0678954 0.0095791 -0.7146708 44 Se -1.9655559 0.5689978 0.0548671 0.5365959 -1.3528129 -0.7440193 -0.0137699 -0.6061782 -1.6781383 45 Se -1.2020557 0.5969224 -0.0665493 0.7018679 -1.6947883 -0.3891277 0.1287785 -0.6758618 -1.8432402 46 Se -1.9655559 0.5689978 -0.0548671 0.5365959 -1.3528129 0.7440193 0.0137699 0.6061782 -1.6781383 47 Se -1.2020557 0.5969224 0.0665493 0.7018679 -1.6947883 0.3891277 -0.1287785 0.6758618 -1.8432402 48 Se 0.4594822 -0.3041481 0.2586036 -0.4346797 -1.1586523 -0.2640271 0.1914372 -0.1461430 -1.1219858 49 Se -1.1586523 0.4346797 0.2640271 0.3041481 0.4594822 0.2586036 0.1461430 0.1914372 -1.1219858 50 Se -1.3528129 -0.5365959 0.7440193 -0.5689978 -1.9655559 0.0548671 0.6061782 -0.0137699 -1.6781383 51 Se -2.1361437 0.0914481 -0.0842090 -0.0037722 -1.8780028 0.0379359 -0.1886929 0.0391342 -0.8026267 52 Se -1.1026235 -0.5098617 0.0620661 -0.1815605 -2.2585680 -0.1313542 0.0678954 -0.0095791 -0.7146708 53 Se -2.2585680 0.1815605 0.1313542 0.5098617 -1.1026235 0.0620661 0.0095791 0.0678954 -0.7146708 54 Se -2.2585680 0.1815605 -0.1313542 0.5098617 -1.1026235 -0.0620661 -0.0095791 -0.0678954 -0.7146708 55 Se -1.9655559 0.5689978 -0.0548671 0.5365959 -1.3528129 0.7440193 0.0137699 0.6061782 -1.6781383 56 Se 0.4594822 -0.3041481 -0.2586036 -0.4346797 -1.1586523 0.2640271 -0.1914372 0.1461430 -1.1219858 57 Se -1.2020557 0.5969224 0.0665493 0.7018679 -1.6947883 0.3891277 -0.1287785 0.6758618 -1.8432402 58 Se -1.3528129 -0.5365959 -0.7440193 -0.5689978 -1.9655559 -0.0548671 -0.6061782 0.0137699 -1.6781383 59 Se -1.3528129 -0.5365959 0.7440193 -0.5689978 -1.9655559 0.0548671 0.6061782 -0.0137699 -1.6781383 60 Se -1.2020557 0.5969224 -0.0665493 0.7018679 -1.6947883 -0.3891277 0.1287785 -0.6758618 -1.8432402 61 Se -1.8780028 0.0037722 -0.0379359 -0.0914481 -2.1361437 -0.0842090 -0.0391342 -0.1886929 -0.8026267 62 Se -2.1361437 0.0914481 -0.0842090 -0.0037722 -1.8780028 0.0379359 -0.1886929 0.0391342 -0.8026267 63 Se -1.9655559 0.5689978 0.0548671 0.5365959 -1.3528129 -0.7440193 -0.0137699 -0.6061782 -1.6781383 64 Se -1.1026235 -0.5098617 -0.0620661 -0.1815605 -2.2585680 0.1313542 -0.0678954 0.0095791 -0.7146708 65 Se -2.1361437 0.0914481 0.0842090 -0.0037722 -1.8780028 -0.0379359 0.1886929 -0.0391342 -0.8026267 66 Se -1.1586523 0.4346797 -0.2640271 0.3041481 0.4594822 -0.2586036 -0.1461430 -0.1914372 -1.1219858 67 Se -1.1026235 -0.5098617 0.0620661 -0.1815605 -2.2585680 -0.1313542 0.0678954 -0.0095791 -0.7146708 68 Se -1.6947883 -0.7018679 0.3891277 -0.5969224 -1.2020557 -0.0665493 0.6758618 0.1287785 -1.8432402 69 Se -1.8780028 0.0037722 -0.0379359 -0.0914481 -2.1361437 -0.0842090 -0.0391342 -0.1886929 -0.8026267 70 Se -1.6947883 -0.7018679 0.3891277 -0.5969224 -1.2020557 -0.0665493 0.6758618 0.1287785 -1.8432402 71 Se -2.2585680 0.1815605 -0.1313542 0.5098617 -1.1026235 -0.0620661 -0.0095791 -0.0678954 -0.7146708 72 Se -2.1361437 0.0914481 0.0842090 -0.0037722 -1.8780028 -0.0379359 0.1886929 -0.0391342 -0.8026267 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 46872/46872 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5940 Number of blocks in projector: 5940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 2592 Use submatrix version of eigh solver. (1) Block: 500 / 2592 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2592 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 217 eigenvectors found. (2) Complementary block size: 61 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 465 eigenvectors found. (1) Block: 1500 / 2592 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 2000 / 2592 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 217 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 2592 / 2592 (2) Block: 250 / 592 (2) 218 eigenvectors found. (2) Block: 500 / 592 (2) 226 eigenvectors found. (2) Block: 592 / 592 (2) 72 eigenvectors found. (2) Complementary block size: 76 (2) Compute compressed projector. (2) Use standard solver. (2) 44 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 173 (1) Compute compressed projector. (1) Use standard solver. (1) 137 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 1368 Use submatrix version of eigh solver. (1) Block: 500 / 1368 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1368 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1368 / 1368 (1) 350 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 34 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 283 eigenvectors found. (1) Complementary block size: 47 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5940, 5860), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 30), data: (1296, 47) @ (47, 30) |-- (296, 283), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 235), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 235), data: True |-- (250, 235), data: True |-- (1368, 1350), data: False |-- (1368, 34), data: (1368, 52) @ (52, 34) |-- (368, 350), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (2592, 2556), data: False |-- (2592, 137), data: (2592, 173) @ (173, 137) |-- (592, 560), data: False |-- (592, 44), data: (592, 76) @ (76, 44) |-- (92, 72), data: True |-- (250, 226), data: True |-- (250, 218), data: True |-- (500, 464), data: False |-- (500, 28), data: (500, 64) @ (64, 28) |-- (250, 217), data: True |-- (250, 219), data: True |-- (500, 464), data: False |-- (500, 32), data: (500, 68) @ (68, 32) |-- (250, 216), data: True |-- (250, 216), data: True |-- (500, 465), data: False |-- (500, 26), data: (500, 61) @ (61, 26) |-- (250, 217), data: True |-- (250, 222), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1120 - Time: 1.987 Solver_block: 200 / 1120 - Time: 1.887 Solver_block: 300 / 1120 - Time: 1.881 Solver_block: 400 / 1120 - Time: 1.900 Solver_block: 500 / 1120 - Time: 1.908 Solver_block: 600 / 1120 - Time: 1.878 Solver_block: 700 / 1120 - Time: 1.782 Solver_block: 800 / 1120 - Time: 1.914 Solver_block: 900 / 1120 - Time: 1.776 Solver_block: 1000 / 1120 - Time: 1.885 Solver_block: 1100 / 1120 - Time: 1.905 Solver_block: 1120 / 1120 - Time: 0.604 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 21.815 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 46872/46872 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5940 Number of blocks in projector: 5940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 2592 Use submatrix version of eigh solver. (1) Block: 500 / 2592 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2592 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 217 eigenvectors found. (2) Complementary block size: 61 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 465 eigenvectors found. (1) Block: 1500 / 2592 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 2000 / 2592 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 217 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 2592 / 2592 (2) Block: 250 / 592 (2) 218 eigenvectors found. (2) Block: 500 / 592 (2) 226 eigenvectors found. (2) Block: 592 / 592 (2) 72 eigenvectors found. (2) Complementary block size: 76 (2) Compute compressed projector. (2) Use standard solver. (2) 44 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 173 (1) Compute compressed projector. (1) Use standard solver. (1) 137 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 1368 Use submatrix version of eigh solver. (1) Block: 500 / 1368 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1368 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1368 / 1368 (1) 350 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 34 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 283 eigenvectors found. (1) Complementary block size: 47 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5940, 5860), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 30), data: (1296, 47) @ (47, 30) |-- (296, 283), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 235), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 235), data: True |-- (250, 235), data: True |-- (1368, 1350), data: False |-- (1368, 34), data: (1368, 52) @ (52, 34) |-- (368, 350), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (2592, 2556), data: False |-- (2592, 137), data: (2592, 173) @ (173, 137) |-- (592, 560), data: False |-- (592, 44), data: (592, 76) @ (76, 44) |-- (92, 72), data: True |-- (250, 226), data: True |-- (250, 218), data: True |-- (500, 464), data: False |-- (500, 28), data: (500, 64) @ (64, 28) |-- (250, 217), data: True |-- (250, 219), data: True |-- (500, 464), data: False |-- (500, 32), data: (500, 68) @ (68, 32) |-- (250, 216), data: True |-- (250, 216), data: True |-- (500, 465), data: False |-- (500, 26), data: (500, 61) @ (61, 26) |-- (250, 217), data: True |-- (250, 222), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), 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 18:34:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:34:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.590843490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.590843490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.121011920000000 Atomic positions (fractional): 1 Rb 0.17432828733083 0.14709762932808 0.02378172259923 85.468 2 Rb 0.12109842757295 0.41213354363071 0.98807513616155 85.468 3 Rb 0.67432828733083 0.64709762932808 0.47621827740077 85.468 4 Rb 0.08786645636929 0.62109842757295 0.48807513616155 85.468 5 Rb 0.14709762932808 0.82567171266917 0.97621827740078 85.468 6 Rb 0.37890157242705 0.08786645636929 0.51192486383845 85.468 7 Rb 0.32567171266917 0.35290237067192 0.47621827740077 85.468 8 Rb 0.87890157242705 0.58786645636929 0.98807513616155 85.468 9 Rb 0.41213354363071 0.87890157242705 0.01192486383846 85.468 10 Rb 0.91213354363071 0.37890157242705 0.48807513616155 85.468 11 Rb 0.35290237067192 0.67432828733083 0.52378172259922 85.468 12 Rb 0.62109842757295 0.91213354363071 0.51192486383845 85.468 13 Rb 0.82567171266917 0.85290237067192 0.02378172259923 85.468 14 Rb 0.58786645636929 0.12109842757295 0.01192486383846 85.468 15 Rb 0.85290237067192 0.17432828733083 0.97621827740078 85.468 16 Rb 0.64709762932808 0.32567171266917 0.52378172259922 85.468 17 Hg 0.93717685040868 0.12951147578093 0.47345804004879 200.590 18 Hg 0.06282314959132 0.87048852421907 0.47345804004879 200.590 19 Hg 0.62951147578093 0.56282314959132 0.97345804004879 200.590 20 Hg 0.37048852421907 0.43717685040868 0.97345804004879 200.590 21 Hg 0.43717685040868 0.62951147578093 0.02654195995121 200.590 22 Hg 0.87048852421907 0.93717685040868 0.52654195995121 200.590 23 Hg 0.56282314959132 0.37048852421907 0.02654195995121 200.590 24 Hg 0.12951147578093 0.06282314959132 0.52654195995121 200.590 25 P 0.90657400831487 0.73114168921077 0.52069210440098 30.974 26 P 0.09342599168513 0.26885831078923 0.52069210440098 30.974 27 P 0.73114168921077 0.09342599168513 0.47930789559902 30.974 28 P 0.76885831078923 0.40657400831487 0.02069210440098 30.974 29 P 0.59342599168513 0.76885831078923 0.97930789559902 30.974 30 P 0.40657400831487 0.23114168921077 0.97930789559902 30.974 31 P 0.23114168921077 0.59342599168513 0.02069210440098 30.974 32 P 0.26885831078923 0.90657400831487 0.47930789559902 30.974 33 Se 0.48084654339488 0.26633216288563 0.21853273684433 78.960 34 Se 0.30380942497588 0.69857115939345 0.00928325567759 78.960 35 Se 0.19619057502411 0.80142884060655 0.49071674432241 78.960 36 Se 0.48998667233533 0.43087980810762 0.73316771632211 78.960 37 Se 0.06912019189238 0.98998667233533 0.23316771632211 78.960 38 Se 0.01915345660512 0.23366783711437 0.28146726315567 78.960 39 Se 0.56912019189239 0.48998667233533 0.26683228367789 78.960 40 Se 0.53569564991533 0.75280773942032 0.70890386538519 78.960 41 Se 0.88708366887186 0.37189633850646 0.97661541365597 78.960 42 Se 0.51001332766467 0.56912019189239 0.73316771632211 78.960 43 Se 0.37189633850646 0.11291633112814 0.02338458634403 78.960 44 Se 0.74719226057968 0.03569564991533 0.20890386538519 78.960 45 Se 0.26633216288563 0.51915345660512 0.78146726315567 78.960 46 Se 0.25280773942032 0.96430435008467 0.20890386538519 78.960 47 Se 0.76633216288563 0.01915345660512 0.71853273684433 78.960 48 Se 0.93087980810761 0.01001332766467 0.23316771632211 78.960 49 Se 0.01001332766467 0.06912019189238 0.76683228367789 78.960 50 Se 0.46430435008467 0.24719226057967 0.70890386538519 78.960 51 Se 0.80142884060655 0.80380942497589 0.50928325567759 78.960 52 Se 0.62810366149354 0.88708366887186 0.02338458634403 78.960 53 Se 0.61291633112814 0.12810366149354 0.52338458634403 78.960 54 Se 0.11291633112814 0.62810366149354 0.97661541365597 78.960 55 Se 0.24719226057967 0.53569564991533 0.29109613461481 78.960 56 Se 0.43087980810762 0.51001332766467 0.26683228367789 78.960 57 Se 0.73366783711437 0.48084654339488 0.78146726315567 78.960 58 Se 0.96430435008467 0.74719226057968 0.79109613461481 78.960 59 Se 0.03569564991533 0.25280773942032 0.79109613461481 78.960 60 Se 0.23366783711437 0.98084654339488 0.71853273684433 78.960 61 Se 0.80380942497589 0.19857115939345 0.49071674432241 78.960 62 Se 0.69857115939345 0.69619057502411 0.99071674432241 78.960 63 Se 0.75280773942032 0.46430435008467 0.29109613461481 78.960 64 Se 0.12810366149354 0.38708366887186 0.47661541365597 78.960 65 Se 0.19857115939345 0.19619057502411 0.50928325567759 78.960 66 Se 0.98998667233533 0.93087980810761 0.76683228367789 78.960 67 Se 0.87189633850646 0.61291633112814 0.47661541365597 78.960 68 Se 0.51915345660512 0.73366783711437 0.21853273684433 78.960 69 Se 0.69619057502411 0.30142884060655 0.00928325567759 78.960 70 Se 0.98084654339488 0.76633216288563 0.28146726315567 78.960 71 Se 0.38708366887186 0.87189633850646 0.52338458634403 78.960 72 Se 0.30142884060655 0.30380942497588 0.99071674432241 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.590843490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.590843490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.242023840000000 Atomic positions (fractional): 1 Rb 0.17432828733083 0.14709762932808 0.01189086129961 85.468 > 1 2 Rb 0.17432828733083 0.14709762932808 0.51189086129961 85.468 > 1 3 Rb 0.12109842757295 0.41213354363071 0.49403756808077 85.468 > 3 4 Rb 0.12109842757295 0.41213354363071 0.99403756808077 85.468 > 3 5 Rb 0.67432828733083 0.64709762932808 0.23810913870039 85.468 > 5 6 Rb 0.67432828733083 0.64709762932808 0.73810913870039 85.468 > 5 7 Rb 0.08786645636929 0.62109842757295 0.24403756808077 85.468 > 7 8 Rb 0.08786645636929 0.62109842757295 0.74403756808077 85.468 > 7 9 Rb 0.14709762932808 0.82567171266917 0.48810913870039 85.468 > 9 10 Rb 0.14709762932808 0.82567171266917 0.98810913870039 85.468 > 9 11 Rb 0.37890157242705 0.08786645636929 0.25596243191923 85.468 > 11 12 Rb 0.37890157242705 0.08786645636929 0.75596243191923 85.468 > 11 13 Rb 0.32567171266917 0.35290237067192 0.23810913870039 85.468 > 13 14 Rb 0.32567171266917 0.35290237067192 0.73810913870039 85.468 > 13 15 Rb 0.87890157242705 0.58786645636929 0.49403756808077 85.468 > 15 16 Rb 0.87890157242705 0.58786645636929 0.99403756808077 85.468 > 15 17 Rb 0.41213354363071 0.87890157242705 0.00596243191923 85.468 > 17 18 Rb 0.41213354363071 0.87890157242705 0.50596243191923 85.468 > 17 19 Rb 0.91213354363071 0.37890157242705 0.24403756808077 85.468 > 19 20 Rb 0.91213354363071 0.37890157242705 0.74403756808077 85.468 > 19 21 Rb 0.35290237067192 0.67432828733083 0.26189086129961 85.468 > 21 22 Rb 0.35290237067192 0.67432828733083 0.76189086129961 85.468 > 21 23 Rb 0.62109842757295 0.91213354363071 0.25596243191923 85.468 > 23 24 Rb 0.62109842757295 0.91213354363071 0.75596243191923 85.468 > 23 25 Rb 0.82567171266917 0.85290237067192 0.01189086129961 85.468 > 25 26 Rb 0.82567171266917 0.85290237067192 0.51189086129961 85.468 > 25 27 Rb 0.58786645636929 0.12109842757295 0.00596243191923 85.468 > 27 28 Rb 0.58786645636929 0.12109842757295 0.50596243191923 85.468 > 27 29 Rb 0.85290237067192 0.17432828733083 0.48810913870039 85.468 > 29 30 Rb 0.85290237067192 0.17432828733083 0.98810913870039 85.468 > 29 31 Rb 0.64709762932808 0.32567171266917 0.26189086129961 85.468 > 31 32 Rb 0.64709762932808 0.32567171266917 0.76189086129961 85.468 > 31 33 Hg 0.93717685040868 0.12951147578093 0.23672902002439 200.590 > 33 34 Hg 0.93717685040868 0.12951147578093 0.73672902002439 200.590 > 33 35 Hg 0.06282314959132 0.87048852421907 0.23672902002439 200.590 > 35 36 Hg 0.06282314959132 0.87048852421907 0.73672902002439 200.590 > 35 37 Hg 0.62951147578093 0.56282314959132 0.48672902002439 200.590 > 37 38 Hg 0.62951147578093 0.56282314959132 0.98672902002439 200.590 > 37 39 Hg 0.37048852421907 0.43717685040868 0.48672902002439 200.590 > 39 40 Hg 0.37048852421907 0.43717685040868 0.98672902002439 200.590 > 39 41 Hg 0.43717685040868 0.62951147578093 0.01327097997561 200.590 > 41 42 Hg 0.43717685040868 0.62951147578093 0.51327097997561 200.590 > 41 43 Hg 0.87048852421907 0.93717685040868 0.26327097997561 200.590 > 43 44 Hg 0.87048852421907 0.93717685040868 0.76327097997561 200.590 > 43 45 Hg 0.56282314959132 0.37048852421907 0.01327097997561 200.590 > 45 46 Hg 0.56282314959132 0.37048852421907 0.51327097997561 200.590 > 45 47 Hg 0.12951147578093 0.06282314959132 0.26327097997561 200.590 > 47 48 Hg 0.12951147578093 0.06282314959132 0.76327097997561 200.590 > 47 49 P 0.90657400831487 0.73114168921077 0.26034605220049 30.974 > 49 50 P 0.90657400831487 0.73114168921077 0.76034605220049 30.974 > 49 51 P 0.09342599168513 0.26885831078923 0.26034605220049 30.974 > 51 52 P 0.09342599168513 0.26885831078923 0.76034605220049 30.974 > 51 53 P 0.73114168921077 0.09342599168513 0.23965394779951 30.974 > 53 54 P 0.73114168921077 0.09342599168513 0.73965394779951 30.974 > 53 55 P 0.76885831078923 0.40657400831487 0.01034605220049 30.974 > 55 56 P 0.76885831078923 0.40657400831487 0.51034605220049 30.974 > 55 57 P 0.59342599168513 0.76885831078923 0.48965394779951 30.974 > 57 58 P 0.59342599168513 0.76885831078923 0.98965394779951 30.974 > 57 59 P 0.40657400831487 0.23114168921077 0.48965394779951 30.974 > 59 60 P 0.40657400831487 0.23114168921077 0.98965394779951 30.974 > 59 61 P 0.23114168921077 0.59342599168513 0.01034605220049 30.974 > 61 62 P 0.23114168921077 0.59342599168513 0.51034605220049 30.974 > 61 63 P 0.26885831078923 0.90657400831487 0.23965394779951 30.974 > 63 64 P 0.26885831078923 0.90657400831487 0.73965394779951 30.974 > 63 65 Se 0.48084654339488 0.26633216288563 0.10926636842217 78.960 > 65 66 Se 0.48084654339488 0.26633216288563 0.60926636842217 78.960 > 65 67 Se 0.30380942497588 0.69857115939345 0.00464162783879 78.960 > 67 68 Se 0.30380942497588 0.69857115939345 0.50464162783879 78.960 > 67 69 Se 0.19619057502411 0.80142884060655 0.24535837216121 78.960 > 69 70 Se 0.19619057502411 0.80142884060655 0.74535837216121 78.960 > 69 71 Se 0.48998667233533 0.43087980810762 0.36658385816105 78.960 > 71 72 Se 0.48998667233533 0.43087980810762 0.86658385816105 78.960 > 71 73 Se 0.06912019189238 0.98998667233533 0.11658385816105 78.960 > 73 74 Se 0.06912019189238 0.98998667233533 0.61658385816105 78.960 > 73 75 Se 0.01915345660512 0.23366783711437 0.14073363157783 78.960 > 75 76 Se 0.01915345660512 0.23366783711437 0.64073363157783 78.960 > 75 77 Se 0.56912019189239 0.48998667233533 0.13341614183895 78.960 > 77 78 Se 0.56912019189239 0.48998667233533 0.63341614183895 78.960 > 77 79 Se 0.53569564991533 0.75280773942032 0.35445193269259 78.960 > 79 80 Se 0.53569564991533 0.75280773942032 0.85445193269259 78.960 > 79 81 Se 0.88708366887186 0.37189633850646 0.48830770682799 78.960 > 81 82 Se 0.88708366887186 0.37189633850646 0.98830770682799 78.960 > 81 83 Se 0.51001332766467 0.56912019189239 0.36658385816105 78.960 > 83 84 Se 0.51001332766467 0.56912019189239 0.86658385816105 78.960 > 83 85 Se 0.37189633850646 0.11291633112814 0.01169229317202 78.960 > 85 86 Se 0.37189633850646 0.11291633112814 0.51169229317202 78.960 > 85 87 Se 0.74719226057968 0.03569564991533 0.10445193269259 78.960 > 87 88 Se 0.74719226057968 0.03569564991533 0.60445193269259 78.960 > 87 89 Se 0.26633216288563 0.51915345660512 0.39073363157783 78.960 > 89 90 Se 0.26633216288563 0.51915345660512 0.89073363157783 78.960 > 89 91 Se 0.25280773942032 0.96430435008467 0.10445193269259 78.960 > 91 92 Se 0.25280773942032 0.96430435008467 0.60445193269259 78.960 > 91 93 Se 0.76633216288563 0.01915345660512 0.35926636842217 78.960 > 93 94 Se 0.76633216288563 0.01915345660512 0.85926636842217 78.960 > 93 95 Se 0.93087980810761 0.01001332766467 0.11658385816105 78.960 > 95 96 Se 0.93087980810761 0.01001332766467 0.61658385816105 78.960 > 95 97 Se 0.01001332766467 0.06912019189238 0.38341614183895 78.960 > 97 98 Se 0.01001332766467 0.06912019189238 0.88341614183895 78.960 > 97 99 Se 0.46430435008467 0.24719226057967 0.35445193269259 78.960 > 99 100 Se 0.46430435008467 0.24719226057967 0.85445193269259 78.960 > 99 101 Se 0.80142884060655 0.80380942497589 0.25464162783879 78.960 > 101 102 Se 0.80142884060655 0.80380942497589 0.75464162783879 78.960 > 101 103 Se 0.62810366149354 0.88708366887186 0.01169229317202 78.960 > 103 104 Se 0.62810366149354 0.88708366887186 0.51169229317202 78.960 > 103 105 Se 0.61291633112814 0.12810366149354 0.26169229317201 78.960 > 105 106 Se 0.61291633112814 0.12810366149354 0.76169229317201 78.960 > 105 107 Se 0.11291633112814 0.62810366149354 0.48830770682799 78.960 > 107 108 Se 0.11291633112814 0.62810366149354 0.98830770682799 78.960 > 107 109 Se 0.24719226057967 0.53569564991533 0.14554806730741 78.960 > 109 110 Se 0.24719226057967 0.53569564991533 0.64554806730741 78.960 > 109 111 Se 0.43087980810762 0.51001332766467 0.13341614183895 78.960 > 111 112 Se 0.43087980810762 0.51001332766467 0.63341614183895 78.960 > 111 113 Se 0.73366783711437 0.48084654339488 0.39073363157783 78.960 > 113 114 Se 0.73366783711437 0.48084654339488 0.89073363157783 78.960 > 113 115 Se 0.96430435008467 0.74719226057968 0.39554806730741 78.960 > 115 116 Se 0.96430435008467 0.74719226057968 0.89554806730741 78.960 > 115 117 Se 0.03569564991533 0.25280773942032 0.39554806730741 78.960 > 117 118 Se 0.03569564991533 0.25280773942032 0.89554806730741 78.960 > 117 119 Se 0.23366783711437 0.98084654339488 0.35926636842217 78.960 > 119 120 Se 0.23366783711437 0.98084654339488 0.85926636842217 78.960 > 119 121 Se 0.80380942497589 0.19857115939345 0.24535837216121 78.960 > 121 122 Se 0.80380942497589 0.19857115939345 0.74535837216121 78.960 > 121 123 Se 0.69857115939345 0.69619057502411 0.49535837216121 78.960 > 123 124 Se 0.69857115939345 0.69619057502411 0.99535837216121 78.960 > 123 125 Se 0.75280773942032 0.46430435008467 0.14554806730741 78.960 > 125 126 Se 0.75280773942032 0.46430435008467 0.64554806730741 78.960 > 125 127 Se 0.12810366149354 0.38708366887186 0.23830770682798 78.960 > 127 128 Se 0.12810366149354 0.38708366887186 0.73830770682798 78.960 > 127 129 Se 0.19857115939345 0.19619057502411 0.25464162783879 78.960 > 129 130 Se 0.19857115939345 0.19619057502411 0.75464162783879 78.960 > 129 131 Se 0.98998667233533 0.93087980810761 0.38341614183895 78.960 > 131 132 Se 0.98998667233533 0.93087980810761 0.88341614183895 78.960 > 131 133 Se 0.87189633850646 0.61291633112814 0.23830770682798 78.960 > 133 134 Se 0.87189633850646 0.61291633112814 0.73830770682798 78.960 > 133 135 Se 0.51915345660512 0.73366783711437 0.10926636842217 78.960 > 135 136 Se 0.51915345660512 0.73366783711437 0.60926636842217 78.960 > 135 137 Se 0.69619057502411 0.30142884060655 0.00464162783879 78.960 > 137 138 Se 0.69619057502411 0.30142884060655 0.50464162783879 78.960 > 137 139 Se 0.98084654339488 0.76633216288563 0.14073363157783 78.960 > 139 140 Se 0.98084654339488 0.76633216288563 0.64073363157783 78.960 > 139 141 Se 0.38708366887186 0.87189633850646 0.26169229317201 78.960 > 141 142 Se 0.38708366887186 0.87189633850646 0.76169229317201 78.960 > 141 143 Se 0.30142884060655 0.30380942497588 0.49535837216121 78.960 > 143 144 Se 0.30142884060655 0.30380942497588 0.99535837216121 78.960 > 143 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2658991 -0.0000387 0.0000000 0.0000387 6.2658991 0.0000000 0.0000000 0.0000000 5.7759640 -------------------------- Born effective charges -------------------------- 1 Rb 1.3779264 0.2396536 -0.0462118 0.4810113 1.0834406 -0.0027423 0.0043876 -0.0619851 1.5573390 2 Rb 1.5603413 0.5072399 0.0343878 0.3654196 1.3771822 0.0674596 0.0021132 0.0900610 1.2555493 3 Rb 1.3779264 0.2396536 0.0462118 0.4810113 1.0834406 0.0027423 -0.0043876 0.0619851 1.5573390 4 Rb 1.3771822 -0.3654196 -0.0674596 -0.5072399 1.5603413 0.0343878 -0.0900610 0.0021132 1.2555493 5 Rb 1.0834406 -0.4810113 0.0027423 -0.2396536 1.3779264 -0.0462118 0.0619851 0.0043876 1.5573390 6 Rb 1.5603413 0.5072399 0.0343878 0.3654196 1.3771822 0.0674596 0.0021132 0.0900610 1.2555493 7 Rb 1.3779264 0.2396536 -0.0462118 0.4810113 1.0834406 -0.0027423 0.0043876 -0.0619851 1.5573390 8 Rb 1.5603413 0.5072399 -0.0343878 0.3654196 1.3771822 -0.0674596 -0.0021132 -0.0900610 1.2555493 9 Rb 1.3771822 -0.3654196 -0.0674596 -0.5072399 1.5603413 0.0343878 -0.0900610 0.0021132 1.2555493 10 Rb 1.3771822 -0.3654196 0.0674596 -0.5072399 1.5603413 -0.0343878 0.0900610 -0.0021132 1.2555493 11 Rb 1.0834406 -0.4810113 0.0027423 -0.2396536 1.3779264 -0.0462118 0.0619851 0.0043876 1.5573390 12 Rb 1.5603413 0.5072399 -0.0343878 0.3654196 1.3771822 -0.0674596 -0.0021132 -0.0900610 1.2555493 13 Rb 1.3779264 0.2396536 0.0462118 0.4810113 1.0834406 0.0027423 -0.0043876 0.0619851 1.5573390 14 Rb 1.3771822 -0.3654196 0.0674596 -0.5072399 1.5603413 -0.0343878 0.0900610 -0.0021132 1.2555493 15 Rb 1.0834406 -0.4810113 -0.0027423 -0.2396536 1.3779264 0.0462118 -0.0619851 -0.0043876 1.5573390 16 Rb 1.0834406 -0.4810113 -0.0027423 -0.2396536 1.3779264 0.0462118 -0.0619851 -0.0043876 1.5573390 17 Hg 2.1390219 -0.3829496 -0.2707403 0.0649160 1.9717803 -0.3633838 0.1805355 -0.0157655 1.3974884 18 Hg 2.1390219 -0.3829496 0.2707403 0.0649160 1.9717803 0.3633838 -0.1805355 0.0157655 1.3974884 19 Hg 1.9717803 -0.0649160 -0.3633838 0.3829496 2.1390219 0.2707403 -0.0157655 -0.1805355 1.3974884 20 Hg 1.9717803 -0.0649160 0.3633838 0.3829496 2.1390219 -0.2707403 0.0157655 0.1805355 1.3974884 21 Hg 2.1390219 -0.3829496 0.2707403 0.0649160 1.9717803 0.3633838 -0.1805355 0.0157655 1.3974884 22 Hg 1.9717803 -0.0649160 -0.3633838 0.3829496 2.1390219 0.2707403 -0.0157655 -0.1805355 1.3974884 23 Hg 2.1390219 -0.3829496 -0.2707403 0.0649160 1.9717803 -0.3633838 0.1805355 -0.0157655 1.3974884 24 Hg 1.9717803 -0.0649160 0.3633838 0.3829496 2.1390219 -0.2707403 0.0157655 0.1805355 1.3974884 25 P 2.5352374 1.0076461 0.1020421 0.2851503 2.2447907 0.1131345 0.0159789 -0.0417985 1.9502850 26 P 2.5352374 1.0076461 -0.1020421 0.2851503 2.2447907 -0.1131345 -0.0159789 0.0417985 1.9502850 27 P 2.2447907 -0.2851503 -0.1131345 -1.0076461 2.5352374 0.1020421 0.0417985 0.0159789 1.9502850 28 P 2.2447907 -0.2851503 -0.1131345 -1.0076461 2.5352374 0.1020421 0.0417985 0.0159789 1.9502850 29 P 2.5352374 1.0076461 0.1020421 0.2851503 2.2447907 0.1131345 0.0159789 -0.0417985 1.9502850 30 P 2.5352374 1.0076461 -0.1020421 0.2851503 2.2447907 -0.1131345 -0.0159789 0.0417985 1.9502850 31 P 2.2447907 -0.2851503 0.1131345 -1.0076461 2.5352374 -0.1020421 -0.0417985 -0.0159789 1.9502850 32 P 2.2447907 -0.2851503 0.1131345 -1.0076461 2.5352374 -0.1020421 -0.0417985 -0.0159789 1.9502850 33 Se -1.6947883 -0.7018679 -0.3891277 -0.5969224 -1.2020557 0.0665493 -0.6758618 -0.1287785 -1.8432402 34 Se -1.8780028 0.0037722 0.0379359 -0.0914481 -2.1361437 0.0842090 0.0391342 0.1886929 -0.8026267 35 Se -1.8780028 0.0037722 0.0379359 -0.0914481 -2.1361437 0.0842090 0.0391342 0.1886929 -0.8026267 36 Se -1.1586523 0.4346797 0.2640271 0.3041481 0.4594822 0.2586036 0.1461430 0.1914372 -1.1219858 37 Se 0.4594822 -0.3041481 -0.2586036 -0.4346797 -1.1586523 0.2640271 -0.1914372 0.1461430 -1.1219858 38 Se -1.6947883 -0.7018679 -0.3891277 -0.5969224 -1.2020557 0.0665493 -0.6758618 -0.1287785 -1.8432402 39 Se 0.4594822 -0.3041481 0.2586036 -0.4346797 -1.1586523 -0.2640271 0.1914372 -0.1461430 -1.1219858 40 Se -1.3528129 -0.5365959 -0.7440193 -0.5689978 -1.9655559 -0.0548671 -0.6061782 0.0137699 -1.6781383 41 Se -2.2585680 0.1815605 0.1313542 0.5098617 -1.1026235 0.0620661 0.0095791 0.0678954 -0.7146708 42 Se -1.1586523 0.4346797 -0.2640271 0.3041481 0.4594822 -0.2586036 -0.1461430 -0.1914372 -1.1219858 43 Se -1.1026235 -0.5098617 -0.0620661 -0.1815605 -2.2585680 0.1313542 -0.0678954 0.0095791 -0.7146708 44 Se -1.9655559 0.5689978 0.0548671 0.5365959 -1.3528129 -0.7440193 -0.0137699 -0.6061782 -1.6781383 45 Se -1.2020557 0.5969224 -0.0665493 0.7018679 -1.6947883 -0.3891277 0.1287785 -0.6758618 -1.8432402 46 Se -1.9655559 0.5689978 -0.0548671 0.5365959 -1.3528129 0.7440193 0.0137699 0.6061782 -1.6781383 47 Se -1.2020557 0.5969224 0.0665493 0.7018679 -1.6947883 0.3891277 -0.1287785 0.6758618 -1.8432402 48 Se 0.4594822 -0.3041481 0.2586036 -0.4346797 -1.1586523 -0.2640271 0.1914372 -0.1461430 -1.1219858 49 Se -1.1586523 0.4346797 0.2640271 0.3041481 0.4594822 0.2586036 0.1461430 0.1914372 -1.1219858 50 Se -1.3528129 -0.5365959 0.7440193 -0.5689978 -1.9655559 0.0548671 0.6061782 -0.0137699 -1.6781383 51 Se -2.1361437 0.0914481 -0.0842090 -0.0037722 -1.8780028 0.0379359 -0.1886929 0.0391342 -0.8026267 52 Se -1.1026235 -0.5098617 0.0620661 -0.1815605 -2.2585680 -0.1313542 0.0678954 -0.0095791 -0.7146708 53 Se -2.2585680 0.1815605 0.1313542 0.5098617 -1.1026235 0.0620661 0.0095791 0.0678954 -0.7146708 54 Se -2.2585680 0.1815605 -0.1313542 0.5098617 -1.1026235 -0.0620661 -0.0095791 -0.0678954 -0.7146708 55 Se -1.9655559 0.5689978 -0.0548671 0.5365959 -1.3528129 0.7440193 0.0137699 0.6061782 -1.6781383 56 Se 0.4594822 -0.3041481 -0.2586036 -0.4346797 -1.1586523 0.2640271 -0.1914372 0.1461430 -1.1219858 57 Se -1.2020557 0.5969224 0.0665493 0.7018679 -1.6947883 0.3891277 -0.1287785 0.6758618 -1.8432402 58 Se -1.3528129 -0.5365959 -0.7440193 -0.5689978 -1.9655559 -0.0548671 -0.6061782 0.0137699 -1.6781383 59 Se -1.3528129 -0.5365959 0.7440193 -0.5689978 -1.9655559 0.0548671 0.6061782 -0.0137699 -1.6781383 60 Se -1.2020557 0.5969224 -0.0665493 0.7018679 -1.6947883 -0.3891277 0.1287785 -0.6758618 -1.8432402 61 Se -1.8780028 0.0037722 -0.0379359 -0.0914481 -2.1361437 -0.0842090 -0.0391342 -0.1886929 -0.8026267 62 Se -2.1361437 0.0914481 -0.0842090 -0.0037722 -1.8780028 0.0379359 -0.1886929 0.0391342 -0.8026267 63 Se -1.9655559 0.5689978 0.0548671 0.5365959 -1.3528129 -0.7440193 -0.0137699 -0.6061782 -1.6781383 64 Se -1.1026235 -0.5098617 -0.0620661 -0.1815605 -2.2585680 0.1313542 -0.0678954 0.0095791 -0.7146708 65 Se -2.1361437 0.0914481 0.0842090 -0.0037722 -1.8780028 -0.0379359 0.1886929 -0.0391342 -0.8026267 66 Se -1.1586523 0.4346797 -0.2640271 0.3041481 0.4594822 -0.2586036 -0.1461430 -0.1914372 -1.1219858 67 Se -1.1026235 -0.5098617 0.0620661 -0.1815605 -2.2585680 -0.1313542 0.0678954 -0.0095791 -0.7146708 68 Se -1.6947883 -0.7018679 0.3891277 -0.5969224 -1.2020557 -0.0665493 0.6758618 0.1287785 -1.8432402 69 Se -1.8780028 0.0037722 -0.0379359 -0.0914481 -2.1361437 -0.0842090 -0.0391342 -0.1886929 -0.8026267 70 Se -1.6947883 -0.7018679 0.3891277 -0.5969224 -1.2020557 -0.0665493 0.6758618 0.1287785 -1.8432402 71 Se -2.2585680 0.1815605 -0.1313542 0.5098617 -1.1026235 -0.0620661 -0.0095791 -0.0678954 -0.7146708 72 Se -2.1361437 0.0914481 0.0842090 -0.0037722 -1.8780028 -0.0379359 0.1886929 -0.0391342 -0.8026267 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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[ 67, 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[ 71, 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[ 79, 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[ 81, 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:35:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:35:57]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.590843490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.590843490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.121011920000000 Atomic positions (fractional): 1 Rb 0.17432828733083 0.14709762932808 0.02378172259923 85.468 2 Rb 0.12109842757295 0.41213354363071 0.98807513616155 85.468 3 Rb 0.67432828733083 0.64709762932808 0.47621827740077 85.468 4 Rb 0.08786645636929 0.62109842757295 0.48807513616155 85.468 5 Rb 0.14709762932808 0.82567171266917 0.97621827740078 85.468 6 Rb 0.37890157242705 0.08786645636929 0.51192486383845 85.468 7 Rb 0.32567171266917 0.35290237067192 0.47621827740077 85.468 8 Rb 0.87890157242705 0.58786645636929 0.98807513616155 85.468 9 Rb 0.41213354363071 0.87890157242705 0.01192486383846 85.468 10 Rb 0.91213354363071 0.37890157242705 0.48807513616155 85.468 11 Rb 0.35290237067192 0.67432828733083 0.52378172259922 85.468 12 Rb 0.62109842757295 0.91213354363071 0.51192486383845 85.468 13 Rb 0.82567171266917 0.85290237067192 0.02378172259923 85.468 14 Rb 0.58786645636929 0.12109842757295 0.01192486383846 85.468 15 Rb 0.85290237067192 0.17432828733083 0.97621827740078 85.468 16 Rb 0.64709762932808 0.32567171266917 0.52378172259922 85.468 17 Hg 0.93717685040868 0.12951147578093 0.47345804004879 200.590 18 Hg 0.06282314959132 0.87048852421907 0.47345804004879 200.590 19 Hg 0.62951147578093 0.56282314959132 0.97345804004879 200.590 20 Hg 0.37048852421907 0.43717685040868 0.97345804004879 200.590 21 Hg 0.43717685040868 0.62951147578093 0.02654195995121 200.590 22 Hg 0.87048852421907 0.93717685040868 0.52654195995121 200.590 23 Hg 0.56282314959132 0.37048852421907 0.02654195995121 200.590 24 Hg 0.12951147578093 0.06282314959132 0.52654195995121 200.590 25 P 0.90657400831487 0.73114168921077 0.52069210440098 30.974 26 P 0.09342599168513 0.26885831078923 0.52069210440098 30.974 27 P 0.73114168921077 0.09342599168513 0.47930789559902 30.974 28 P 0.76885831078923 0.40657400831487 0.02069210440098 30.974 29 P 0.59342599168513 0.76885831078923 0.97930789559902 30.974 30 P 0.40657400831487 0.23114168921077 0.97930789559902 30.974 31 P 0.23114168921077 0.59342599168513 0.02069210440098 30.974 32 P 0.26885831078923 0.90657400831487 0.47930789559902 30.974 33 Se 0.48084654339488 0.26633216288563 0.21853273684433 78.960 34 Se 0.30380942497588 0.69857115939345 0.00928325567759 78.960 35 Se 0.19619057502411 0.80142884060655 0.49071674432241 78.960 36 Se 0.48998667233533 0.43087980810762 0.73316771632211 78.960 37 Se 0.06912019189238 0.98998667233533 0.23316771632211 78.960 38 Se 0.01915345660512 0.23366783711437 0.28146726315567 78.960 39 Se 0.56912019189239 0.48998667233533 0.26683228367789 78.960 40 Se 0.53569564991533 0.75280773942032 0.70890386538519 78.960 41 Se 0.88708366887186 0.37189633850646 0.97661541365597 78.960 42 Se 0.51001332766467 0.56912019189239 0.73316771632211 78.960 43 Se 0.37189633850646 0.11291633112814 0.02338458634403 78.960 44 Se 0.74719226057968 0.03569564991533 0.20890386538519 78.960 45 Se 0.26633216288563 0.51915345660512 0.78146726315567 78.960 46 Se 0.25280773942032 0.96430435008467 0.20890386538519 78.960 47 Se 0.76633216288563 0.01915345660512 0.71853273684433 78.960 48 Se 0.93087980810761 0.01001332766467 0.23316771632211 78.960 49 Se 0.01001332766467 0.06912019189238 0.76683228367789 78.960 50 Se 0.46430435008467 0.24719226057967 0.70890386538519 78.960 51 Se 0.80142884060655 0.80380942497589 0.50928325567759 78.960 52 Se 0.62810366149354 0.88708366887186 0.02338458634403 78.960 53 Se 0.61291633112814 0.12810366149354 0.52338458634403 78.960 54 Se 0.11291633112814 0.62810366149354 0.97661541365597 78.960 55 Se 0.24719226057967 0.53569564991533 0.29109613461481 78.960 56 Se 0.43087980810762 0.51001332766467 0.26683228367789 78.960 57 Se 0.73366783711437 0.48084654339488 0.78146726315567 78.960 58 Se 0.96430435008467 0.74719226057968 0.79109613461481 78.960 59 Se 0.03569564991533 0.25280773942032 0.79109613461481 78.960 60 Se 0.23366783711437 0.98084654339488 0.71853273684433 78.960 61 Se 0.80380942497589 0.19857115939345 0.49071674432241 78.960 62 Se 0.69857115939345 0.69619057502411 0.99071674432241 78.960 63 Se 0.75280773942032 0.46430435008467 0.29109613461481 78.960 64 Se 0.12810366149354 0.38708366887186 0.47661541365597 78.960 65 Se 0.19857115939345 0.19619057502411 0.50928325567759 78.960 66 Se 0.98998667233533 0.93087980810761 0.76683228367789 78.960 67 Se 0.87189633850646 0.61291633112814 0.47661541365597 78.960 68 Se 0.51915345660512 0.73366783711437 0.21853273684433 78.960 69 Se 0.69619057502411 0.30142884060655 0.00928325567759 78.960 70 Se 0.98084654339488 0.76633216288563 0.28146726315567 78.960 71 Se 0.38708366887186 0.87189633850646 0.52338458634403 78.960 72 Se 0.30142884060655 0.30380942497588 0.99071674432241 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.590843490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.590843490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.242023840000000 Atomic positions (fractional): 1 Rb 0.17432828733083 0.14709762932808 0.01189086129961 85.468 > 1 2 Rb 0.17432828733083 0.14709762932808 0.51189086129961 85.468 > 1 3 Rb 0.12109842757295 0.41213354363071 0.49403756808077 85.468 > 3 4 Rb 0.12109842757295 0.41213354363071 0.99403756808077 85.468 > 3 5 Rb 0.67432828733083 0.64709762932808 0.23810913870039 85.468 > 5 6 Rb 0.67432828733083 0.64709762932808 0.73810913870039 85.468 > 5 7 Rb 0.08786645636929 0.62109842757295 0.24403756808077 85.468 > 7 8 Rb 0.08786645636929 0.62109842757295 0.74403756808077 85.468 > 7 9 Rb 0.14709762932808 0.82567171266917 0.48810913870039 85.468 > 9 10 Rb 0.14709762932808 0.82567171266917 0.98810913870039 85.468 > 9 11 Rb 0.37890157242705 0.08786645636929 0.25596243191923 85.468 > 11 12 Rb 0.37890157242705 0.08786645636929 0.75596243191923 85.468 > 11 13 Rb 0.32567171266917 0.35290237067192 0.23810913870039 85.468 > 13 14 Rb 0.32567171266917 0.35290237067192 0.73810913870039 85.468 > 13 15 Rb 0.87890157242705 0.58786645636929 0.49403756808077 85.468 > 15 16 Rb 0.87890157242705 0.58786645636929 0.99403756808077 85.468 > 15 17 Rb 0.41213354363071 0.87890157242705 0.00596243191923 85.468 > 17 18 Rb 0.41213354363071 0.87890157242705 0.50596243191923 85.468 > 17 19 Rb 0.91213354363071 0.37890157242705 0.24403756808077 85.468 > 19 20 Rb 0.91213354363071 0.37890157242705 0.74403756808077 85.468 > 19 21 Rb 0.35290237067192 0.67432828733083 0.26189086129961 85.468 > 21 22 Rb 0.35290237067192 0.67432828733083 0.76189086129961 85.468 > 21 23 Rb 0.62109842757295 0.91213354363071 0.25596243191923 85.468 > 23 24 Rb 0.62109842757295 0.91213354363071 0.75596243191923 85.468 > 23 25 Rb 0.82567171266917 0.85290237067192 0.01189086129961 85.468 > 25 26 Rb 0.82567171266917 0.85290237067192 0.51189086129961 85.468 > 25 27 Rb 0.58786645636929 0.12109842757295 0.00596243191923 85.468 > 27 28 Rb 0.58786645636929 0.12109842757295 0.50596243191923 85.468 > 27 29 Rb 0.85290237067192 0.17432828733083 0.48810913870039 85.468 > 29 30 Rb 0.85290237067192 0.17432828733083 0.98810913870039 85.468 > 29 31 Rb 0.64709762932808 0.32567171266917 0.26189086129961 85.468 > 31 32 Rb 0.64709762932808 0.32567171266917 0.76189086129961 85.468 > 31 33 Hg 0.93717685040868 0.12951147578093 0.23672902002439 200.590 > 33 34 Hg 0.93717685040868 0.12951147578093 0.73672902002439 200.590 > 33 35 Hg 0.06282314959132 0.87048852421907 0.23672902002439 200.590 > 35 36 Hg 0.06282314959132 0.87048852421907 0.73672902002439 200.590 > 35 37 Hg 0.62951147578093 0.56282314959132 0.48672902002439 200.590 > 37 38 Hg 0.62951147578093 0.56282314959132 0.98672902002439 200.590 > 37 39 Hg 0.37048852421907 0.43717685040868 0.48672902002439 200.590 > 39 40 Hg 0.37048852421907 0.43717685040868 0.98672902002439 200.590 > 39 41 Hg 0.43717685040868 0.62951147578093 0.01327097997561 200.590 > 41 42 Hg 0.43717685040868 0.62951147578093 0.51327097997561 200.590 > 41 43 Hg 0.87048852421907 0.93717685040868 0.26327097997561 200.590 > 43 44 Hg 0.87048852421907 0.93717685040868 0.76327097997561 200.590 > 43 45 Hg 0.56282314959132 0.37048852421907 0.01327097997561 200.590 > 45 46 Hg 0.56282314959132 0.37048852421907 0.51327097997561 200.590 > 45 47 Hg 0.12951147578093 0.06282314959132 0.26327097997561 200.590 > 47 48 Hg 0.12951147578093 0.06282314959132 0.76327097997561 200.590 > 47 49 P 0.90657400831487 0.73114168921077 0.26034605220049 30.974 > 49 50 P 0.90657400831487 0.73114168921077 0.76034605220049 30.974 > 49 51 P 0.09342599168513 0.26885831078923 0.26034605220049 30.974 > 51 52 P 0.09342599168513 0.26885831078923 0.76034605220049 30.974 > 51 53 P 0.73114168921077 0.09342599168513 0.23965394779951 30.974 > 53 54 P 0.73114168921077 0.09342599168513 0.73965394779951 30.974 > 53 55 P 0.76885831078923 0.40657400831487 0.01034605220049 30.974 > 55 56 P 0.76885831078923 0.40657400831487 0.51034605220049 30.974 > 55 57 P 0.59342599168513 0.76885831078923 0.48965394779951 30.974 > 57 58 P 0.59342599168513 0.76885831078923 0.98965394779951 30.974 > 57 59 P 0.40657400831487 0.23114168921077 0.48965394779951 30.974 > 59 60 P 0.40657400831487 0.23114168921077 0.98965394779951 30.974 > 59 61 P 0.23114168921077 0.59342599168513 0.01034605220049 30.974 > 61 62 P 0.23114168921077 0.59342599168513 0.51034605220049 30.974 > 61 63 P 0.26885831078923 0.90657400831487 0.23965394779951 30.974 > 63 64 P 0.26885831078923 0.90657400831487 0.73965394779951 30.974 > 63 65 Se 0.48084654339488 0.26633216288563 0.10926636842217 78.960 > 65 66 Se 0.48084654339488 0.26633216288563 0.60926636842217 78.960 > 65 67 Se 0.30380942497588 0.69857115939345 0.00464162783879 78.960 > 67 68 Se 0.30380942497588 0.69857115939345 0.50464162783879 78.960 > 67 69 Se 0.19619057502411 0.80142884060655 0.24535837216121 78.960 > 69 70 Se 0.19619057502411 0.80142884060655 0.74535837216121 78.960 > 69 71 Se 0.48998667233533 0.43087980810762 0.36658385816105 78.960 > 71 72 Se 0.48998667233533 0.43087980810762 0.86658385816105 78.960 > 71 73 Se 0.06912019189238 0.98998667233533 0.11658385816105 78.960 > 73 74 Se 0.06912019189238 0.98998667233533 0.61658385816105 78.960 > 73 75 Se 0.01915345660512 0.23366783711437 0.14073363157783 78.960 > 75 76 Se 0.01915345660512 0.23366783711437 0.64073363157783 78.960 > 75 77 Se 0.56912019189239 0.48998667233533 0.13341614183895 78.960 > 77 78 Se 0.56912019189239 0.48998667233533 0.63341614183895 78.960 > 77 79 Se 0.53569564991533 0.75280773942032 0.35445193269259 78.960 > 79 80 Se 0.53569564991533 0.75280773942032 0.85445193269259 78.960 > 79 81 Se 0.88708366887186 0.37189633850646 0.48830770682799 78.960 > 81 82 Se 0.88708366887186 0.37189633850646 0.98830770682799 78.960 > 81 83 Se 0.51001332766467 0.56912019189239 0.36658385816105 78.960 > 83 84 Se 0.51001332766467 0.56912019189239 0.86658385816105 78.960 > 83 85 Se 0.37189633850646 0.11291633112814 0.01169229317202 78.960 > 85 86 Se 0.37189633850646 0.11291633112814 0.51169229317202 78.960 > 85 87 Se 0.74719226057968 0.03569564991533 0.10445193269259 78.960 > 87 88 Se 0.74719226057968 0.03569564991533 0.60445193269259 78.960 > 87 89 Se 0.26633216288563 0.51915345660512 0.39073363157783 78.960 > 89 90 Se 0.26633216288563 0.51915345660512 0.89073363157783 78.960 > 89 91 Se 0.25280773942032 0.96430435008467 0.10445193269259 78.960 > 91 92 Se 0.25280773942032 0.96430435008467 0.60445193269259 78.960 > 91 93 Se 0.76633216288563 0.01915345660512 0.35926636842217 78.960 > 93 94 Se 0.76633216288563 0.01915345660512 0.85926636842217 78.960 > 93 95 Se 0.93087980810761 0.01001332766467 0.11658385816105 78.960 > 95 96 Se 0.93087980810761 0.01001332766467 0.61658385816105 78.960 > 95 97 Se 0.01001332766467 0.06912019189238 0.38341614183895 78.960 > 97 98 Se 0.01001332766467 0.06912019189238 0.88341614183895 78.960 > 97 99 Se 0.46430435008467 0.24719226057967 0.35445193269259 78.960 > 99 100 Se 0.46430435008467 0.24719226057967 0.85445193269259 78.960 > 99 101 Se 0.80142884060655 0.80380942497589 0.25464162783879 78.960 > 101 102 Se 0.80142884060655 0.80380942497589 0.75464162783879 78.960 > 101 103 Se 0.62810366149354 0.88708366887186 0.01169229317202 78.960 > 103 104 Se 0.62810366149354 0.88708366887186 0.51169229317202 78.960 > 103 105 Se 0.61291633112814 0.12810366149354 0.26169229317201 78.960 > 105 106 Se 0.61291633112814 0.12810366149354 0.76169229317201 78.960 > 105 107 Se 0.11291633112814 0.62810366149354 0.48830770682799 78.960 > 107 108 Se 0.11291633112814 0.62810366149354 0.98830770682799 78.960 > 107 109 Se 0.24719226057967 0.53569564991533 0.14554806730741 78.960 > 109 110 Se 0.24719226057967 0.53569564991533 0.64554806730741 78.960 > 109 111 Se 0.43087980810762 0.51001332766467 0.13341614183895 78.960 > 111 112 Se 0.43087980810762 0.51001332766467 0.63341614183895 78.960 > 111 113 Se 0.73366783711437 0.48084654339488 0.39073363157783 78.960 > 113 114 Se 0.73366783711437 0.48084654339488 0.89073363157783 78.960 > 113 115 Se 0.96430435008467 0.74719226057968 0.39554806730741 78.960 > 115 116 Se 0.96430435008467 0.74719226057968 0.89554806730741 78.960 > 115 117 Se 0.03569564991533 0.25280773942032 0.39554806730741 78.960 > 117 118 Se 0.03569564991533 0.25280773942032 0.89554806730741 78.960 > 117 119 Se 0.23366783711437 0.98084654339488 0.35926636842217 78.960 > 119 120 Se 0.23366783711437 0.98084654339488 0.85926636842217 78.960 > 119 121 Se 0.80380942497589 0.19857115939345 0.24535837216121 78.960 > 121 122 Se 0.80380942497589 0.19857115939345 0.74535837216121 78.960 > 121 123 Se 0.69857115939345 0.69619057502411 0.49535837216121 78.960 > 123 124 Se 0.69857115939345 0.69619057502411 0.99535837216121 78.960 > 123 125 Se 0.75280773942032 0.46430435008467 0.14554806730741 78.960 > 125 126 Se 0.75280773942032 0.46430435008467 0.64554806730741 78.960 > 125 127 Se 0.12810366149354 0.38708366887186 0.23830770682798 78.960 > 127 128 Se 0.12810366149354 0.38708366887186 0.73830770682798 78.960 > 127 129 Se 0.19857115939345 0.19619057502411 0.25464162783879 78.960 > 129 130 Se 0.19857115939345 0.19619057502411 0.75464162783879 78.960 > 129 131 Se 0.98998667233533 0.93087980810761 0.38341614183895 78.960 > 131 132 Se 0.98998667233533 0.93087980810761 0.88341614183895 78.960 > 131 133 Se 0.87189633850646 0.61291633112814 0.23830770682798 78.960 > 133 134 Se 0.87189633850646 0.61291633112814 0.73830770682798 78.960 > 133 135 Se 0.51915345660512 0.73366783711437 0.10926636842217 78.960 > 135 136 Se 0.51915345660512 0.73366783711437 0.60926636842217 78.960 > 135 137 Se 0.69619057502411 0.30142884060655 0.00464162783879 78.960 > 137 138 Se 0.69619057502411 0.30142884060655 0.50464162783879 78.960 > 137 139 Se 0.98084654339488 0.76633216288563 0.14073363157783 78.960 > 139 140 Se 0.98084654339488 0.76633216288563 0.64073363157783 78.960 > 139 141 Se 0.38708366887186 0.87189633850646 0.26169229317201 78.960 > 141 142 Se 0.38708366887186 0.87189633850646 0.76169229317201 78.960 > 141 143 Se 0.30142884060655 0.30380942497588 0.49535837216121 78.960 > 143 144 Se 0.30142884060655 0.30380942497588 0.99535837216121 78.960 > 143 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2658991 -0.0000387 0.0000000 0.0000387 6.2658991 0.0000000 0.0000000 0.0000000 5.7759640 -------------------------- Born effective charges -------------------------- 1 Rb 1.3779264 0.2396536 -0.0462118 0.4810113 1.0834406 -0.0027423 0.0043876 -0.0619851 1.5573390 2 Rb 1.5603413 0.5072399 0.0343878 0.3654196 1.3771822 0.0674596 0.0021132 0.0900610 1.2555493 3 Rb 1.3779264 0.2396536 0.0462118 0.4810113 1.0834406 0.0027423 -0.0043876 0.0619851 1.5573390 4 Rb 1.3771822 -0.3654196 -0.0674596 -0.5072399 1.5603413 0.0343878 -0.0900610 0.0021132 1.2555493 5 Rb 1.0834406 -0.4810113 0.0027423 -0.2396536 1.3779264 -0.0462118 0.0619851 0.0043876 1.5573390 6 Rb 1.5603413 0.5072399 0.0343878 0.3654196 1.3771822 0.0674596 0.0021132 0.0900610 1.2555493 7 Rb 1.3779264 0.2396536 -0.0462118 0.4810113 1.0834406 -0.0027423 0.0043876 -0.0619851 1.5573390 8 Rb 1.5603413 0.5072399 -0.0343878 0.3654196 1.3771822 -0.0674596 -0.0021132 -0.0900610 1.2555493 9 Rb 1.3771822 -0.3654196 -0.0674596 -0.5072399 1.5603413 0.0343878 -0.0900610 0.0021132 1.2555493 10 Rb 1.3771822 -0.3654196 0.0674596 -0.5072399 1.5603413 -0.0343878 0.0900610 -0.0021132 1.2555493 11 Rb 1.0834406 -0.4810113 0.0027423 -0.2396536 1.3779264 -0.0462118 0.0619851 0.0043876 1.5573390 12 Rb 1.5603413 0.5072399 -0.0343878 0.3654196 1.3771822 -0.0674596 -0.0021132 -0.0900610 1.2555493 13 Rb 1.3779264 0.2396536 0.0462118 0.4810113 1.0834406 0.0027423 -0.0043876 0.0619851 1.5573390 14 Rb 1.3771822 -0.3654196 0.0674596 -0.5072399 1.5603413 -0.0343878 0.0900610 -0.0021132 1.2555493 15 Rb 1.0834406 -0.4810113 -0.0027423 -0.2396536 1.3779264 0.0462118 -0.0619851 -0.0043876 1.5573390 16 Rb 1.0834406 -0.4810113 -0.0027423 -0.2396536 1.3779264 0.0462118 -0.0619851 -0.0043876 1.5573390 17 Hg 2.1390219 -0.3829496 -0.2707403 0.0649160 1.9717803 -0.3633838 0.1805355 -0.0157655 1.3974884 18 Hg 2.1390219 -0.3829496 0.2707403 0.0649160 1.9717803 0.3633838 -0.1805355 0.0157655 1.3974884 19 Hg 1.9717803 -0.0649160 -0.3633838 0.3829496 2.1390219 0.2707403 -0.0157655 -0.1805355 1.3974884 20 Hg 1.9717803 -0.0649160 0.3633838 0.3829496 2.1390219 -0.2707403 0.0157655 0.1805355 1.3974884 21 Hg 2.1390219 -0.3829496 0.2707403 0.0649160 1.9717803 0.3633838 -0.1805355 0.0157655 1.3974884 22 Hg 1.9717803 -0.0649160 -0.3633838 0.3829496 2.1390219 0.2707403 -0.0157655 -0.1805355 1.3974884 23 Hg 2.1390219 -0.3829496 -0.2707403 0.0649160 1.9717803 -0.3633838 0.1805355 -0.0157655 1.3974884 24 Hg 1.9717803 -0.0649160 0.3633838 0.3829496 2.1390219 -0.2707403 0.0157655 0.1805355 1.3974884 25 P 2.5352374 1.0076461 0.1020421 0.2851503 2.2447907 0.1131345 0.0159789 -0.0417985 1.9502850 26 P 2.5352374 1.0076461 -0.1020421 0.2851503 2.2447907 -0.1131345 -0.0159789 0.0417985 1.9502850 27 P 2.2447907 -0.2851503 -0.1131345 -1.0076461 2.5352374 0.1020421 0.0417985 0.0159789 1.9502850 28 P 2.2447907 -0.2851503 -0.1131345 -1.0076461 2.5352374 0.1020421 0.0417985 0.0159789 1.9502850 29 P 2.5352374 1.0076461 0.1020421 0.2851503 2.2447907 0.1131345 0.0159789 -0.0417985 1.9502850 30 P 2.5352374 1.0076461 -0.1020421 0.2851503 2.2447907 -0.1131345 -0.0159789 0.0417985 1.9502850 31 P 2.2447907 -0.2851503 0.1131345 -1.0076461 2.5352374 -0.1020421 -0.0417985 -0.0159789 1.9502850 32 P 2.2447907 -0.2851503 0.1131345 -1.0076461 2.5352374 -0.1020421 -0.0417985 -0.0159789 1.9502850 33 Se -1.6947883 -0.7018679 -0.3891277 -0.5969224 -1.2020557 0.0665493 -0.6758618 -0.1287785 -1.8432402 34 Se -1.8780028 0.0037722 0.0379359 -0.0914481 -2.1361437 0.0842090 0.0391342 0.1886929 -0.8026267 35 Se -1.8780028 0.0037722 0.0379359 -0.0914481 -2.1361437 0.0842090 0.0391342 0.1886929 -0.8026267 36 Se -1.1586523 0.4346797 0.2640271 0.3041481 0.4594822 0.2586036 0.1461430 0.1914372 -1.1219858 37 Se 0.4594822 -0.3041481 -0.2586036 -0.4346797 -1.1586523 0.2640271 -0.1914372 0.1461430 -1.1219858 38 Se -1.6947883 -0.7018679 -0.3891277 -0.5969224 -1.2020557 0.0665493 -0.6758618 -0.1287785 -1.8432402 39 Se 0.4594822 -0.3041481 0.2586036 -0.4346797 -1.1586523 -0.2640271 0.1914372 -0.1461430 -1.1219858 40 Se -1.3528129 -0.5365959 -0.7440193 -0.5689978 -1.9655559 -0.0548671 -0.6061782 0.0137699 -1.6781383 41 Se -2.2585680 0.1815605 0.1313542 0.5098617 -1.1026235 0.0620661 0.0095791 0.0678954 -0.7146708 42 Se -1.1586523 0.4346797 -0.2640271 0.3041481 0.4594822 -0.2586036 -0.1461430 -0.1914372 -1.1219858 43 Se -1.1026235 -0.5098617 -0.0620661 -0.1815605 -2.2585680 0.1313542 -0.0678954 0.0095791 -0.7146708 44 Se -1.9655559 0.5689978 0.0548671 0.5365959 -1.3528129 -0.7440193 -0.0137699 -0.6061782 -1.6781383 45 Se -1.2020557 0.5969224 -0.0665493 0.7018679 -1.6947883 -0.3891277 0.1287785 -0.6758618 -1.8432402 46 Se -1.9655559 0.5689978 -0.0548671 0.5365959 -1.3528129 0.7440193 0.0137699 0.6061782 -1.6781383 47 Se -1.2020557 0.5969224 0.0665493 0.7018679 -1.6947883 0.3891277 -0.1287785 0.6758618 -1.8432402 48 Se 0.4594822 -0.3041481 0.2586036 -0.4346797 -1.1586523 -0.2640271 0.1914372 -0.1461430 -1.1219858 49 Se -1.1586523 0.4346797 0.2640271 0.3041481 0.4594822 0.2586036 0.1461430 0.1914372 -1.1219858 50 Se -1.3528129 -0.5365959 0.7440193 -0.5689978 -1.9655559 0.0548671 0.6061782 -0.0137699 -1.6781383 51 Se -2.1361437 0.0914481 -0.0842090 -0.0037722 -1.8780028 0.0379359 -0.1886929 0.0391342 -0.8026267 52 Se -1.1026235 -0.5098617 0.0620661 -0.1815605 -2.2585680 -0.1313542 0.0678954 -0.0095791 -0.7146708 53 Se -2.2585680 0.1815605 0.1313542 0.5098617 -1.1026235 0.0620661 0.0095791 0.0678954 -0.7146708 54 Se -2.2585680 0.1815605 -0.1313542 0.5098617 -1.1026235 -0.0620661 -0.0095791 -0.0678954 -0.7146708 55 Se -1.9655559 0.5689978 -0.0548671 0.5365959 -1.3528129 0.7440193 0.0137699 0.6061782 -1.6781383 56 Se 0.4594822 -0.3041481 -0.2586036 -0.4346797 -1.1586523 0.2640271 -0.1914372 0.1461430 -1.1219858 57 Se -1.2020557 0.5969224 0.0665493 0.7018679 -1.6947883 0.3891277 -0.1287785 0.6758618 -1.8432402 58 Se -1.3528129 -0.5365959 -0.7440193 -0.5689978 -1.9655559 -0.0548671 -0.6061782 0.0137699 -1.6781383 59 Se -1.3528129 -0.5365959 0.7440193 -0.5689978 -1.9655559 0.0548671 0.6061782 -0.0137699 -1.6781383 60 Se -1.2020557 0.5969224 -0.0665493 0.7018679 -1.6947883 -0.3891277 0.1287785 -0.6758618 -1.8432402 61 Se -1.8780028 0.0037722 -0.0379359 -0.0914481 -2.1361437 -0.0842090 -0.0391342 -0.1886929 -0.8026267 62 Se -2.1361437 0.0914481 -0.0842090 -0.0037722 -1.8780028 0.0379359 -0.1886929 0.0391342 -0.8026267 63 Se -1.9655559 0.5689978 0.0548671 0.5365959 -1.3528129 -0.7440193 -0.0137699 -0.6061782 -1.6781383 64 Se -1.1026235 -0.5098617 -0.0620661 -0.1815605 -2.2585680 0.1313542 -0.0678954 0.0095791 -0.7146708 65 Se -2.1361437 0.0914481 0.0842090 -0.0037722 -1.8780028 -0.0379359 0.1886929 -0.0391342 -0.8026267 66 Se -1.1586523 0.4346797 -0.2640271 0.3041481 0.4594822 -0.2586036 -0.1461430 -0.1914372 -1.1219858 67 Se -1.1026235 -0.5098617 0.0620661 -0.1815605 -2.2585680 -0.1313542 0.0678954 -0.0095791 -0.7146708 68 Se -1.6947883 -0.7018679 0.3891277 -0.5969224 -1.2020557 -0.0665493 0.6758618 0.1287785 -1.8432402 69 Se -1.8780028 0.0037722 -0.0379359 -0.0914481 -2.1361437 -0.0842090 -0.0391342 -0.1886929 -0.8026267 70 Se -1.6947883 -0.7018679 0.3891277 -0.5969224 -1.2020557 -0.0665493 0.6758618 0.1287785 -1.8432402 71 Se -2.2585680 0.1815605 -0.1313542 0.5098617 -1.1026235 -0.0620661 -0.0095791 -0.0678954 -0.7146708 72 Se -2.1361437 0.0914481 0.0842090 -0.0037722 -1.8780028 -0.0379359 0.1886929 -0.0391342 -0.8026267 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (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 ... [ 3 3 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.32, Number of G-points: 301, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/12) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 12 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 0.452 ( 0.000 0.000 0.000) 0.000 0.546 ( 0.000 0.000 0.000) 0.000 0.587 ( 0.000 0.000 -0.000) 0.000 0.624 ( -0.000 0.000 0.000) 0.000 0.624 ( 0.000 0.000 -0.000) 0.000 0.632 ( -0.000 0.000 -0.000) 0.000 0.632 ( -0.000 0.000 -0.000) 0.000 0.665 ( -0.000 0.000 -0.000) 0.000 0.714 ( 0.000 0.000 0.000) 0.000 0.714 ( 0.000 0.000 -0.000) 0.000 0.731 ( -0.000 0.000 0.000) 0.000 0.731 ( 0.000 0.000 0.000) 0.000 0.863 ( -0.000 0.000 -0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 -0.000) 0.000 0.902 ( 0.000 0.000 0.000) 0.000 0.902 ( 0.000 0.000 0.000) 0.000 0.909 ( 0.000 0.000 -0.000) 0.000 0.944 ( 0.000 0.000 -0.000) 0.000 0.973 ( 0.000 0.000 0.000) 0.000 0.998 ( 0.000 0.000 0.000) 0.000 1.018 ( 0.000 0.000 0.000) 0.000 1.018 ( 0.000 -0.000 0.000) 0.000 1.053 ( 0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.081 ( -0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 -0.000) 0.000 1.109 ( -0.000 0.000 -0.000) 0.000 1.119 ( 0.000 0.000 -0.000) 0.000 1.128 ( -0.000 0.000 0.000) 0.000 1.131 ( 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 1.202 ( 0.000 -0.000 0.000) 0.000 1.217 ( -0.000 0.000 0.000) 0.000 1.217 ( -0.000 0.000 -0.000) 0.000 1.223 ( 0.000 0.000 -0.000) 0.000 1.223 ( 0.000 -0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.243 ( 0.000 0.000 0.000) 0.000 1.268 ( -0.000 0.000 -0.000) 0.000 1.347 ( -0.000 0.000 0.000) 0.000 1.378 ( -0.000 0.000 -0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 -0.000) 0.000 1.417 ( 0.000 0.000 0.000) 0.000 1.417 ( 0.000 0.000 -0.000) 0.000 1.435 ( 0.000 0.000 -0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 -0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.541 ( 0.000 0.000 -0.000) 0.000 1.565 ( 0.000 -0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.592 ( -0.000 0.000 0.000) 0.000 1.592 ( -0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 -0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 -0.000 0.000) 0.000 1.747 ( -0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 -0.000) 0.000 1.776 ( -0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 -0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.885 ( -0.000 0.000 0.000) 0.000 1.885 ( -0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 -0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 -0.000) 0.000 2.106 ( 0.000 0.000 -0.000) 0.000 2.106 ( 0.000 -0.000 0.000) 0.000 2.106 ( 0.000 0.000 -0.000) 0.000 2.150 ( 0.000 0.000 -0.000) 0.000 2.157 ( -0.000 0.000 -0.000) 0.000 2.157 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 -0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.286 ( -0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 -0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 -0.000 -0.000) 0.000 2.390 ( 0.000 0.000 -0.000) 0.000 2.393 ( -0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 -0.000 0.000) 0.000 2.470 ( 0.000 -0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.504 ( -0.000 0.000 -0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.560 ( -0.000 0.000 -0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.748 ( -0.000 0.000 -0.000) 0.000 2.804 ( 0.000 -0.000 -0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 -0.000 0.000) 0.000 2.937 ( -0.000 0.000 -0.000) 0.000 2.966 ( 0.000 -0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 -0.000) 0.000 3.248 ( 0.000 0.000 -0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 -0.000) 0.000 3.268 ( 0.000 0.000 -0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.916 ( -0.000 0.000 0.000) 0.000 3.916 ( -0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 -0.000 0.000) 0.000 3.968 ( 0.000 0.000 -0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 -0.000 0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 4.063 ( 0.000 0.000 -0.000) 0.000 4.076 ( -0.000 0.000 -0.000) 0.000 4.076 ( 0.000 0.000 -0.000) 0.000 4.097 ( 0.000 -0.000 -0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.195 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 -0.000) 0.000 4.266 ( -0.000 -0.000 0.000) 0.000 4.266 ( 0.000 -0.000 0.000) 0.000 4.272 ( -0.000 0.000 -0.000) 0.000 4.272 ( 0.000 -0.000 0.000) 0.000 4.275 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 -0.000 0.000) 0.000 4.435 ( 0.000 0.000 -0.000) 0.000 4.462 ( -0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 -0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.604 ( -0.000 0.000 -0.000) 0.000 4.604 ( -0.000 0.000 0.000) 0.000 4.617 ( 0.000 0.000 -0.000) 0.000 4.617 ( -0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 -0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.706 ( 0.000 -0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 -0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 4.997 ( 0.000 0.000 0.000) 0.000 4.997 ( -0.000 0.000 0.000) 0.000 5.047 ( 0.000 -0.000 0.000) 0.000 5.088 ( -0.000 0.000 0.000) 0.000 5.240 ( 0.000 0.000 0.000) 0.000 5.255 ( 0.000 0.000 0.000) 0.000 5.255 ( 0.000 0.000 0.000) 0.000 5.256 ( 0.000 -0.000 0.000) 0.000 5.276 ( 0.000 0.000 0.000) 0.000 5.276 ( 0.000 0.000 0.000) 0.000 6.057 ( 0.000 0.000 0.000) 0.000 6.058 ( 0.000 -0.000 0.000) 0.000 6.068 ( 0.000 0.000 0.000) 0.000 6.074 ( 0.000 0.000 0.000) 0.000 6.674 ( -0.000 0.000 0.000) 0.000 6.692 ( 0.000 0.000 -0.000) 0.000 6.692 ( 0.000 0.000 0.000) 0.000 6.692 ( -0.000 0.000 0.000) 0.000 6.694 ( 0.000 0.000 0.000) 0.000 6.694 ( 0.000 0.000 -0.000) 0.000 6.698 ( -0.000 0.000 -0.000) 0.000 6.725 ( 0.000 0.000 0.000) 0.000 11.687 ( 0.000 0.000 0.000) 0.000 11.754 ( 0.000 0.000 0.000) 0.000 11.897 ( 0.000 -0.000 0.000) 0.000 11.897 ( 0.000 -0.000 0.000) 0.000 11.992 ( 0.000 -0.000 0.000) 0.000 11.992 ( 0.000 0.000 0.000) 0.000 12.168 ( 0.000 0.000 0.000) 0.000 12.180 ( 0.000 0.000 0.000) 0.000 12.370 ( 0.000 0.000 0.000) 0.000 12.415 ( 0.000 -0.000 0.000) 0.000 12.415 ( 0.000 0.000 0.000) 0.000 12.476 ( 0.000 0.000 0.000) 0.000 12.476 ( 0.000 0.000 0.000) 0.000 12.582 ( 0.000 0.000 0.000) 0.000 12.619 ( 0.000 0.000 0.000) 0.000 12.656 ( 0.000 0.000 0.000) 0.000 13.329 ( 0.000 0.000 0.000) 0.000 13.329 ( 0.000 -0.000 0.000) 0.000 13.334 ( 0.000 0.000 -0.000) 0.000 13.334 ( 0.000 -0.000 0.000) 0.000 13.360 ( -0.000 0.000 0.000) 0.000 13.377 ( 0.000 0.000 0.000) 0.000 13.396 ( -0.000 0.000 -0.000) 0.000 13.479 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/12) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.177 ( 9.755 -0.026 0.000) 9.755 0.280 ( 12.356 -1.091 0.000) 12.404 0.353 ( 1.468 5.125 0.000) 5.331 0.426 ( 10.337 -3.311 0.000) 10.854 0.500 ( -0.078 0.328 0.000) 0.338 0.528 ( -3.429 0.420 0.000) 3.454 0.538 ( -10.331 -4.001 0.000) 11.079 0.609 ( -3.068 3.001 0.000) 4.291 0.624 ( 0.032 -1.098 0.000) 1.098 0.642 ( -1.742 -1.298 0.000) 2.172 0.686 ( -0.795 3.673 0.000) 3.759 0.696 ( 4.119 1.351 0.000) 4.335 0.704 ( -1.436 -1.921 0.000) 2.399 0.760 ( 2.942 -1.644 0.000) 3.371 0.770 ( 2.482 0.231 0.000) 2.493 0.815 ( -3.600 1.631 0.000) 3.952 0.831 ( -2.319 -1.486 0.000) 2.754 0.869 ( -4.882 -1.093 0.000) 5.003 0.896 ( -0.359 3.721 0.000) 3.738 0.905 ( -2.604 -1.713 0.000) 3.117 0.928 ( 0.855 -1.499 0.000) 1.726 0.935 ( -0.607 0.204 0.000) 0.640 0.981 ( 0.114 1.124 0.000) 1.130 0.993 ( 1.734 0.253 0.000) 1.752 1.004 ( 1.852 0.199 0.000) 1.863 1.015 ( -2.522 -0.974 0.000) 2.704 1.048 ( 0.094 1.523 0.000) 1.526 1.054 ( -1.458 -0.435 0.000) 1.521 1.076 ( -0.697 -1.559 0.000) 1.708 1.088 ( -1.462 -2.341 0.000) 2.760 1.096 ( 0.664 -0.017 0.000) 0.664 1.102 ( 0.362 2.567 0.000) 2.593 1.133 ( 0.703 -0.880 0.000) 1.126 1.139 ( 0.182 1.064 0.000) 1.080 1.155 ( 1.506 0.914 0.000) 1.762 1.174 ( 0.110 -0.850 0.000) 0.857 1.189 ( 0.233 -0.000 0.000) 0.233 1.205 ( -1.070 -2.409 0.000) 2.636 1.221 ( 0.190 -0.829 0.000) 0.851 1.226 ( 0.092 2.639 0.000) 2.641 1.261 ( 4.173 -0.142 0.000) 4.175 1.265 ( 1.814 0.403 0.000) 1.858 1.276 ( 3.223 0.245 0.000) 3.232 1.310 ( 3.125 -1.000 0.000) 3.281 1.321 ( -2.115 -0.889 0.000) 2.294 1.354 ( -3.141 2.368 0.000) 3.934 1.363 ( -4.824 -1.611 0.000) 5.086 1.370 ( -2.506 1.097 0.000) 2.736 1.398 ( 1.477 1.169 0.000) 1.884 1.414 ( -0.751 -0.251 0.000) 0.792 1.427 ( 1.369 0.796 0.000) 1.583 1.449 ( -1.107 -1.139 0.000) 1.588 1.470 ( 0.406 1.357 0.000) 1.416 1.475 ( 0.312 0.072 0.000) 0.320 1.481 ( -0.302 -2.533 0.000) 2.551 1.497 ( -0.856 0.135 0.000) 0.866 1.529 ( 0.481 0.759 0.000) 0.899 1.576 ( -2.921 -0.351 0.000) 2.942 1.604 ( 2.314 1.159 0.000) 2.588 1.612 ( 0.349 0.142 0.000) 0.377 1.621 ( 2.135 -0.869 0.000) 2.306 1.630 ( 2.284 -1.911 0.000) 2.978 1.639 ( -0.252 -0.543 0.000) 0.599 1.642 ( 0.464 1.881 0.000) 1.937 1.669 ( -2.332 0.824 0.000) 2.473 1.697 ( -2.989 0.640 0.000) 3.057 1.734 ( 0.760 0.143 0.000) 0.774 1.749 ( -0.582 -2.123 0.000) 2.202 1.788 ( 1.054 1.153 0.000) 1.562 1.793 ( 1.734 -1.987 0.000) 2.637 1.799 ( 2.116 1.112 0.000) 2.390 1.808 ( -0.040 0.722 0.000) 0.723 1.825 ( 2.003 0.883 0.000) 2.189 1.857 ( -1.190 -0.107 0.000) 1.195 1.860 ( 0.229 0.002 0.000) 0.229 1.877 ( -1.268 -0.879 0.000) 1.543 1.887 ( 0.418 -0.220 0.000) 0.473 1.911 ( -0.887 -0.546 0.000) 1.042 1.924 ( 2.034 -1.023 0.000) 2.277 1.934 ( 0.401 1.891 0.000) 1.933 1.985 ( -0.819 -0.253 0.000) 0.857 2.020 ( -4.630 -0.032 0.000) 4.630 2.027 ( 1.483 0.194 0.000) 1.496 2.049 ( 2.313 -1.115 0.000) 2.568 2.058 ( -1.250 0.401 0.000) 1.312 2.095 ( -1.924 0.402 0.000) 1.966 2.098 ( 1.053 0.654 0.000) 1.240 2.125 ( -0.857 -0.549 0.000) 1.018 2.138 ( -0.289 -0.919 0.000) 0.963 2.146 ( -0.389 0.336 0.000) 0.514 2.180 ( 1.606 0.958 0.000) 1.870 2.214 ( 1.623 0.170 0.000) 1.632 2.217 ( -2.551 -0.134 0.000) 2.555 2.250 ( -2.139 -0.686 0.000) 2.246 2.315 ( 1.493 0.447 0.000) 1.558 2.345 ( -1.672 0.209 0.000) 1.685 2.353 ( 1.164 -1.580 0.000) 1.963 2.374 ( -1.458 0.145 0.000) 1.465 2.380 ( 1.968 -0.881 0.000) 2.157 2.402 ( 2.238 2.445 0.000) 3.315 2.409 ( -1.139 0.553 0.000) 1.266 2.436 ( -0.401 -1.556 0.000) 1.607 2.504 ( 3.797 0.582 0.000) 3.841 2.508 ( 0.611 -1.702 0.000) 1.808 2.535 ( -1.459 1.243 0.000) 1.917 2.573 ( 1.074 -1.408 0.000) 1.771 2.577 ( -2.468 0.705 0.000) 2.566 2.593 ( -0.932 1.534 0.000) 1.795 2.635 ( -0.098 0.639 0.000) 0.647 2.637 ( -0.509 -2.113 0.000) 2.173 2.697 ( 1.583 0.048 0.000) 1.584 2.710 ( 0.456 -0.474 0.000) 0.658 2.732 ( -0.659 1.415 0.000) 1.561 2.735 ( -1.085 -0.111 0.000) 1.091 2.764 ( 1.402 -0.017 0.000) 1.403 2.792 ( -1.242 0.011 0.000) 1.242 2.923 ( 0.582 -1.167 0.000) 1.304 2.943 ( 0.712 0.699 0.000) 0.997 2.944 ( -1.536 0.672 0.000) 1.677 2.959 ( -0.744 -0.453 0.000) 0.871 3.003 ( -0.015 -0.137 0.000) 0.138 3.006 ( -0.242 0.261 0.000) 0.356 3.029 ( 0.849 -0.290 0.000) 0.897 3.031 ( 0.724 0.259 0.000) 0.769 3.231 ( 0.261 0.226 0.000) 0.345 3.238 ( -0.547 0.208 0.000) 0.585 3.247 ( -0.013 -0.506 0.000) 0.506 3.253 ( -0.653 0.118 0.000) 0.664 3.266 ( 0.202 0.316 0.000) 0.375 3.270 ( -0.113 -0.074 0.000) 0.136 3.306 ( 0.729 -0.404 0.000) 0.833 3.310 ( 0.202 0.253 0.000) 0.324 3.911 ( -0.278 0.124 0.000) 0.305 3.912 ( -0.334 -0.019 0.000) 0.335 3.924 ( 0.661 -0.160 0.000) 0.680 3.936 ( -0.509 0.060 0.000) 0.512 3.965 ( 0.464 0.022 0.000) 0.464 3.971 ( -0.125 -0.006 0.000) 0.125 3.983 ( 1.105 -0.145 0.000) 1.115 3.998 ( -0.479 0.060 0.000) 0.483 4.062 ( 0.070 0.525 0.000) 0.530 4.068 ( -0.505 -0.338 0.000) 0.608 4.074 ( -0.017 0.335 0.000) 0.336 4.079 ( -0.541 -0.527 0.000) 0.755 4.106 ( 0.557 -0.079 0.000) 0.562 4.113 ( -0.252 0.196 0.000) 0.319 4.203 ( 0.505 -0.101 0.000) 0.515 4.210 ( -0.338 0.080 0.000) 0.348 4.253 ( -0.482 0.304 0.000) 0.569 4.256 ( -0.657 -0.184 0.000) 0.683 4.272 ( 0.395 0.178 0.000) 0.433 4.275 ( 0.070 -0.405 0.000) 0.411 4.304 ( 1.357 0.025 0.000) 1.357 4.322 ( -0.460 0.001 0.000) 0.460 4.444 ( 0.799 -0.009 0.000) 0.799 4.457 ( -0.493 0.007 0.000) 0.493 4.593 ( 0.242 -0.010 0.000) 0.242 4.599 ( -0.297 0.042 0.000) 0.300 4.607 ( 0.307 -0.206 0.000) 0.370 4.612 ( 0.463 0.152 0.000) 0.487 4.614 ( -0.332 0.234 0.000) 0.406 4.619 ( -0.251 -0.186 0.000) 0.313 4.671 ( -0.024 0.044 0.000) 0.051 4.672 ( -0.046 -0.016 0.000) 0.049 4.707 ( 0.102 0.005 0.000) 0.102 4.709 ( -0.070 -0.002 0.000) 0.070 4.788 ( 0.142 -0.004 0.000) 0.143 4.791 ( -0.131 0.012 0.000) 0.131 4.967 ( 0.207 -0.284 0.000) 0.351 4.979 ( -1.070 0.297 0.000) 1.110 5.001 ( 0.416 -0.406 0.000) 0.581 5.012 ( -0.673 0.507 0.000) 0.843 5.071 ( 1.560 0.101 0.000) 1.564 5.089 ( -0.214 -0.225 0.000) 0.310 5.243 ( 0.311 -0.015 0.000) 0.312 5.250 ( -0.447 0.012 0.000) 0.447 5.258 ( 0.364 -0.109 0.000) 0.380 5.268 ( -0.665 0.114 0.000) 0.675 5.279 ( 0.276 -0.108 0.000) 0.297 5.285 ( -0.263 0.094 0.000) 0.280 6.059 ( 0.266 0.001 0.000) 0.266 6.062 ( 0.375 -0.011 0.000) 0.375 6.065 ( -0.275 0.003 0.000) 0.275 6.070 ( -0.368 0.002 0.000) 0.368 6.675 ( 0.166 0.020 0.000) 0.167 6.682 ( -0.557 -0.111 0.000) 0.568 6.691 ( -0.070 -0.265 0.000) 0.274 6.691 ( -0.094 0.525 0.000) 0.533 6.694 ( 0.138 0.246 0.000) 0.282 6.695 ( -0.004 -0.413 0.000) 0.413 6.712 ( 0.733 -0.014 0.000) 0.733 6.722 ( -0.289 0.006 0.000) 0.289 11.707 ( 1.881 0.028 0.000) 1.881 11.742 ( -1.352 -0.021 0.000) 1.353 11.906 ( 1.341 -0.664 0.000) 1.496 11.953 ( -3.129 0.245 0.000) 3.138 12.002 ( 0.934 0.312 0.000) 0.985 12.020 ( -0.784 -0.775 0.000) 1.102 12.186 ( 1.033 -0.659 0.000) 1.225 12.189 ( 0.584 1.670 0.000) 1.769 12.372 ( 0.642 0.188 0.000) 0.669 12.397 ( -1.584 -0.487 0.000) 1.657 12.430 ( 1.533 0.687 0.000) 1.680 12.464 ( -1.672 -0.997 0.000) 1.947 12.512 ( 2.658 0.754 0.000) 2.763 12.561 ( -2.101 -0.217 0.000) 2.112 12.629 ( 0.858 -0.039 0.000) 0.859 12.646 ( -0.871 0.046 0.000) 0.872 13.327 ( -0.072 -1.478 0.000) 1.480 13.329 ( -0.324 1.410 0.000) 1.447 13.340 ( 1.078 1.282 0.000) 1.675 13.359 ( -0.508 -0.270 0.000) 0.575 13.383 ( 0.416 0.080 0.000) 0.423 13.390 ( -0.446 -0.923 0.000) 1.025 13.482 ( 0.365 0.142 0.000) 0.392 13.491 ( -0.462 -0.283 0.000) 0.542 ======================= Grid point 4 (3/12) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( 5.949 5.890 0.000) 8.371 0.240 ( 6.149 5.731 0.000) 8.406 0.383 ( 2.213 -7.651 0.000) 7.964 0.400 ( -7.059 0.688 0.000) 7.093 0.426 ( -10.248 -5.424 0.000) 11.595 0.457 ( -4.998 -6.809 0.000) 8.446 0.585 ( -0.794 -2.850 0.000) 2.958 0.607 ( 5.771 3.182 0.000) 6.590 0.610 ( -1.313 3.492 0.000) 3.731 0.662 ( 0.291 1.188 0.000) 1.223 0.691 ( 2.120 -0.810 0.000) 2.270 0.700 ( 0.279 0.528 0.000) 0.597 0.715 ( 2.558 4.166 0.000) 4.888 0.762 ( -0.880 -1.414 0.000) 1.666 0.783 ( 3.138 2.136 0.000) 3.796 0.817 ( 0.193 1.047 0.000) 1.065 0.828 ( -0.397 0.501 0.000) 0.639 0.908 ( -2.065 -3.727 0.000) 4.261 0.918 ( 3.512 0.402 0.000) 3.535 0.931 ( -0.950 4.397 0.000) 4.499 0.948 ( 1.430 0.957 0.000) 1.720 0.955 ( 1.233 1.519 0.000) 1.956 0.980 ( 1.608 -1.441 0.000) 2.159 0.989 ( 2.281 1.539 0.000) 2.752 0.997 ( -1.682 -0.109 0.000) 1.686 1.019 ( 0.211 0.104 0.000) 0.235 1.033 ( -0.484 -1.186 0.000) 1.280 1.035 ( -1.876 -1.423 0.000) 2.355 1.073 ( -1.406 -0.877 0.000) 1.657 1.073 ( -1.286 1.381 0.000) 1.887 1.091 ( 0.286 -2.126 0.000) 2.145 1.100 ( -0.550 0.130 0.000) 0.565 1.118 ( 0.464 -0.230 0.000) 0.518 1.134 ( -2.017 -1.098 0.000) 2.297 1.148 ( -1.778 -0.555 0.000) 1.863 1.150 ( -0.340 -1.247 0.000) 1.293 1.173 ( 0.647 -0.153 0.000) 0.665 1.184 ( -1.026 -0.343 0.000) 1.082 1.206 ( -0.216 0.678 0.000) 0.712 1.253 ( -2.355 -1.302 0.000) 2.691 1.268 ( 1.224 1.425 0.000) 1.878 1.272 ( 2.561 -1.131 0.000) 2.800 1.291 ( 0.064 0.296 0.000) 0.303 1.301 ( -1.333 -1.173 0.000) 1.775 1.329 ( 1.380 2.952 0.000) 3.259 1.342 ( 1.053 2.100 0.000) 2.349 1.376 ( -0.119 -1.501 0.000) 1.506 1.378 ( 0.759 -2.099 0.000) 2.232 1.388 ( -2.209 1.167 0.000) 2.498 1.399 ( 2.662 -2.269 0.000) 3.498 1.408 ( -3.968 -1.685 0.000) 4.311 1.424 ( -1.409 0.064 0.000) 1.410 1.468 ( -0.641 0.019 0.000) 0.641 1.470 ( 1.274 -0.331 0.000) 1.316 1.481 ( -1.111 -1.686 0.000) 2.019 1.488 ( -1.621 0.262 0.000) 1.642 1.540 ( 0.738 0.895 0.000) 1.161 1.560 ( -0.932 -1.227 0.000) 1.541 1.607 ( 0.036 0.067 0.000) 0.076 1.609 ( -0.247 -1.089 0.000) 1.117 1.615 ( 1.869 0.823 0.000) 2.042 1.629 ( -0.839 1.404 0.000) 1.636 1.653 ( 1.317 2.116 0.000) 2.492 1.673 ( 0.465 -1.523 0.000) 1.592 1.677 ( 2.003 1.021 0.000) 2.248 1.704 ( -1.313 -0.539 0.000) 1.419 1.725 ( -1.612 0.813 0.000) 1.805 1.729 ( 1.372 -0.541 0.000) 1.475 1.772 ( -1.290 0.092 0.000) 1.293 1.782 ( -0.374 -1.383 0.000) 1.432 1.821 ( 1.538 1.336 0.000) 2.037 1.831 ( 0.846 0.936 0.000) 1.262 1.849 ( -0.763 0.359 0.000) 0.843 1.853 ( 1.331 -0.107 0.000) 1.335 1.875 ( 2.136 0.327 0.000) 2.161 1.885 ( -0.571 -0.238 0.000) 0.619 1.892 ( 0.969 0.498 0.000) 1.090 1.909 ( -1.177 1.708 0.000) 2.074 1.935 ( 0.084 3.488 0.000) 3.489 1.948 ( 3.161 -1.103 0.000) 3.348 1.993 ( -0.139 -0.649 0.000) 0.663 2.005 ( -1.688 -1.406 0.000) 2.196 2.020 ( -0.491 0.782 0.000) 0.923 2.041 ( 0.143 0.822 0.000) 0.834 2.045 ( -1.316 -2.786 0.000) 3.081 2.074 ( -1.535 -0.662 0.000) 1.672 2.083 ( -1.599 -2.008 0.000) 2.566 2.096 ( -0.927 -1.358 0.000) 1.644 2.146 ( 1.275 0.341 0.000) 1.319 2.149 ( 0.251 1.473 0.000) 1.494 2.192 ( 0.582 -0.547 0.000) 0.799 2.198 ( -1.351 -0.514 0.000) 1.445 2.230 ( 1.403 1.012 0.000) 1.730 2.250 ( -1.030 -0.326 0.000) 1.080 2.300 ( -0.106 -0.620 0.000) 0.629 2.317 ( -1.886 -1.742 0.000) 2.568 2.375 ( 0.183 2.872 0.000) 2.877 2.377 ( 1.380 0.203 0.000) 1.395 2.396 ( 2.150 0.857 0.000) 2.314 2.418 ( -0.601 0.027 0.000) 0.601 2.448 ( 3.913 0.434 0.000) 3.937 2.476 ( -2.327 2.375 0.000) 3.325 2.485 ( 1.895 -0.702 0.000) 2.021 2.487 ( -1.995 1.468 0.000) 2.477 2.525 ( 0.827 -2.764 0.000) 2.885 2.542 ( -2.316 -2.522 0.000) 3.424 2.580 ( 1.022 3.001 0.000) 3.170 2.615 ( 1.414 0.030 0.000) 1.415 2.645 ( 0.720 -0.558 0.000) 0.910 2.654 ( -3.365 0.781 0.000) 3.454 2.694 ( 2.139 -2.630 0.000) 3.390 2.702 ( -1.349 0.456 0.000) 1.424 2.715 ( 0.586 1.415 0.000) 1.532 2.737 ( -0.417 -0.747 0.000) 0.856 2.763 ( 0.465 0.569 0.000) 0.735 2.782 ( -0.963 -0.995 0.000) 1.384 2.920 ( -0.217 0.687 0.000) 0.721 2.933 ( -0.477 -1.321 0.000) 1.405 2.958 ( 0.738 0.370 0.000) 0.826 2.961 ( -0.136 0.316 0.000) 0.344 2.994 ( -0.353 -0.184 0.000) 0.398 2.998 ( -0.362 -0.618 0.000) 0.716 3.038 ( 0.620 0.333 0.000) 0.704 3.038 ( 0.329 0.633 0.000) 0.713 3.225 ( -0.023 -0.250 0.000) 0.251 3.228 ( -0.538 -0.416 0.000) 0.679 3.251 ( 0.282 0.388 0.000) 0.479 3.257 ( -0.170 0.069 0.000) 0.183 3.280 ( 1.064 -1.174 0.000) 1.584 3.281 ( -0.355 0.629 0.000) 0.723 3.297 ( -0.452 1.457 0.000) 1.525 3.304 ( 0.249 -0.727 0.000) 0.769 3.898 ( -0.496 -0.469 0.000) 0.682 3.899 ( -0.473 -0.521 0.000) 0.704 3.941 ( 0.829 0.961 0.000) 1.269 3.949 ( 0.347 0.212 0.000) 0.406 3.967 ( 0.160 0.113 0.000) 0.196 3.969 ( -0.139 -0.086 0.000) 0.163 3.990 ( 0.488 0.692 0.000) 0.847 3.998 ( -0.079 -0.220 0.000) 0.234 4.055 ( -0.180 -0.563 0.000) 0.591 4.057 ( -0.667 -0.434 0.000) 0.796 4.080 ( 0.298 0.073 0.000) 0.307 4.081 ( -0.113 0.259 0.000) 0.283 4.109 ( 0.133 0.314 0.000) 0.341 4.113 ( -0.042 -0.302 0.000) 0.305 4.205 ( 0.045 0.265 0.000) 0.268 4.207 ( -0.044 -0.240 0.000) 0.244 4.252 ( -0.663 -0.282 0.000) 0.720 4.254 ( -0.286 -0.898 0.000) 0.943 4.271 ( 0.171 0.788 0.000) 0.806 4.274 ( 0.464 0.119 0.000) 0.479 4.319 ( 0.859 0.873 0.000) 1.225 4.326 ( 0.108 0.103 0.000) 0.150 4.449 ( 0.436 0.453 0.000) 0.628 4.456 ( -0.188 -0.202 0.000) 0.276 4.595 ( 0.141 0.168 0.000) 0.219 4.598 ( -0.088 -0.149 0.000) 0.173 4.608 ( 0.038 0.281 0.000) 0.283 4.613 ( -0.090 -0.352 0.000) 0.363 4.616 ( 0.382 0.224 0.000) 0.443 4.619 ( -0.121 0.074 0.000) 0.142 4.670 ( -0.044 -0.100 0.000) 0.110 4.670 ( -0.108 -0.071 0.000) 0.129 4.708 ( 0.089 0.083 0.000) 0.122 4.709 ( -0.006 -0.004 0.000) 0.007 4.790 ( 0.104 0.114 0.000) 0.154 4.791 ( -0.032 -0.048 0.000) 0.058 4.956 ( -0.447 -0.197 0.000) 0.488 4.964 ( -0.885 -1.150 0.000) 1.452 5.001 ( -0.031 0.370 0.000) 0.372 5.007 ( -0.179 -0.610 0.000) 0.636 5.092 ( 1.427 1.304 0.000) 1.934 5.103 ( 0.348 0.524 0.000) 0.629 5.244 ( 0.139 0.182 0.000) 0.228 5.248 ( -0.191 -0.223 0.000) 0.294 5.252 ( -0.138 -0.031 0.000) 0.141 5.260 ( -0.663 -0.785 0.000) 1.028 5.281 ( 0.108 0.226 0.000) 0.250 5.284 ( -0.082 -0.188 0.000) 0.205 6.061 ( 0.127 0.124 0.000) 0.178 6.063 ( -0.108 -0.094 0.000) 0.144 6.065 ( 0.159 0.154 0.000) 0.222 6.068 ( -0.164 -0.167 0.000) 0.234 6.675 ( 0.131 0.065 0.000) 0.146 6.679 ( -0.365 -0.069 0.000) 0.372 6.683 ( -0.045 -0.453 0.000) 0.456 6.684 ( -0.386 -0.231 0.000) 0.449 6.700 ( 0.338 0.250 0.000) 0.420 6.702 ( 0.077 0.193 0.000) 0.208 6.717 ( 0.362 0.372 0.000) 0.519 6.722 ( -0.113 -0.124 0.000) 0.168 11.724 ( 1.460 1.421 0.000) 2.038 11.744 ( -0.285 -0.273 0.000) 0.395 11.917 ( 0.042 1.102 0.000) 1.103 11.940 ( -1.243 -2.010 0.000) 2.364 11.988 ( -0.122 -0.360 0.000) 0.380 11.994 ( -1.135 -0.713 0.000) 1.341 12.203 ( 0.384 1.604 0.000) 1.649 12.206 ( 1.597 -0.185 0.000) 1.608 12.362 ( -0.082 -0.310 0.000) 0.321 12.374 ( -1.544 -1.177 0.000) 1.941 12.454 ( 2.295 1.332 0.000) 2.653 12.482 ( -1.320 1.620 0.000) 2.090 12.504 ( 1.785 -0.844 0.000) 1.974 12.540 ( -2.280 -1.694 0.000) 2.840 12.636 ( 0.562 0.626 0.000) 0.841 12.645 ( -0.214 -0.285 0.000) 0.357 13.317 ( -0.590 0.403 0.000) 0.715 13.322 ( 0.237 -1.088 0.000) 1.113 13.365 ( 0.219 0.127 0.000) 0.253 13.370 ( 1.080 1.452 0.000) 1.809 13.374 ( 0.394 -0.734 0.000) 0.833 13.390 ( -0.728 0.384 0.000) 0.823 13.481 ( 0.092 -0.200 0.000) 0.220 13.484 ( -0.600 -0.217 0.000) 0.638 ======================= Grid point 9 (4/12) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.177 ( 0.000 -0.000 9.234) 9.234 0.177 ( 0.000 0.000 9.234) 9.234 0.483 ( 0.000 0.000 21.052) 21.052 0.591 ( 0.000 0.000 10.256) 10.256 0.633 ( 0.000 0.000 1.679) 1.679 0.633 ( -0.000 -0.000 1.679) 1.679 0.684 ( 0.000 0.000 10.785) 10.785 0.688 ( 0.000 0.000 2.250) 2.250 0.696 ( 0.000 0.000 4.566) 4.566 0.696 ( 0.000 0.000 4.566) 4.566 0.701 ( 0.000 0.000 9.606) 9.606 0.780 ( 0.000 0.000 5.866) 5.866 0.780 ( 0.000 0.000 5.866) 5.866 0.808 ( 0.000 0.000 4.651) 4.651 0.808 ( 0.000 -0.000 4.651) 4.651 0.850 ( 0.000 0.000 -0.180) 0.180 0.874 ( 0.000 0.000 1.226) 1.226 0.874 ( -0.000 0.000 1.226) 1.226 0.932 ( -0.000 0.000 2.462) 2.462 0.932 ( 0.000 -0.000 2.462) 2.462 0.933 ( 0.000 0.000 1.394) 1.394 0.950 ( 0.000 0.000 -0.498) 0.498 0.993 ( 0.000 0.000 4.304) 4.304 1.025 ( 0.000 0.000 1.138) 1.138 1.025 ( -0.000 0.000 1.138) 1.138 1.035 ( 0.000 0.000 1.557) 1.557 1.070 ( -0.000 0.000 1.255) 1.255 1.081 ( 0.000 0.000 1.476) 1.476 1.090 ( -0.000 0.000 1.132) 1.132 1.090 ( 0.000 -0.000 1.132) 1.132 1.116 ( 0.000 0.000 0.576) 0.576 1.122 ( 0.000 0.000 -0.211) 0.211 1.136 ( 0.000 0.000 0.487) 0.487 1.136 ( 0.000 0.000 0.487) 0.487 1.153 ( -0.000 0.000 1.557) 1.557 1.156 ( 0.000 -0.000 2.867) 2.867 1.182 ( 0.000 0.000 -2.332) 2.332 1.208 ( 0.000 0.000 -0.697) 0.697 1.208 ( 0.000 0.000 -0.697) 0.697 1.230 ( 0.000 0.000 -1.093) 1.093 1.238 ( 0.000 -0.000 1.836) 1.836 1.238 ( 0.000 0.000 1.836) 1.836 1.250 ( 0.000 0.000 0.221) 0.221 1.302 ( 0.000 -0.000 4.421) 4.421 1.321 ( 0.000 0.000 -1.659) 1.659 1.374 ( 0.000 0.000 -0.768) 0.768 1.374 ( 0.000 0.000 -0.768) 0.768 1.380 ( 0.000 0.000 0.215) 0.215 1.396 ( 0.000 -0.000 -0.165) 0.165 1.428 ( 0.000 0.000 0.499) 0.499 1.428 ( 0.000 0.000 0.499) 0.499 1.442 ( 0.000 -0.000 -2.408) 2.408 1.444 ( 0.000 -0.000 1.087) 1.087 1.497 ( 0.000 -0.000 0.379) 0.379 1.501 ( 0.000 0.000 -0.792) 0.792 1.530 ( 0.000 0.000 0.796) 0.796 1.560 ( 0.000 0.000 -1.429) 1.429 1.560 ( 0.000 0.000 -1.429) 1.429 1.575 ( 0.000 0.000 2.051) 2.051 1.599 ( 0.000 0.000 1.224) 1.224 1.599 ( 0.000 0.000 1.224) 1.224 1.656 ( 0.000 0.000 2.532) 2.532 1.656 ( 0.000 0.000 2.532) 2.532 1.659 ( 0.000 0.000 -0.076) 0.076 1.695 ( -0.000 0.000 1.050) 1.050 1.725 ( 0.000 0.000 -1.880) 1.880 1.731 ( 0.000 -0.000 -0.016) 0.016 1.763 ( 0.000 0.000 -1.251) 1.251 1.765 ( 0.000 0.000 -0.444) 0.444 1.765 ( 0.000 0.000 -0.444) 0.444 1.776 ( -0.000 0.000 -0.217) 0.217 1.776 ( 0.000 0.000 -0.217) 0.217 1.790 ( 0.000 0.000 0.859) 0.859 1.848 ( 0.000 0.000 -1.306) 1.306 1.872 ( 0.000 0.000 -0.426) 0.426 1.873 ( 0.000 0.000 0.059) 0.059 1.873 ( 0.000 0.000 0.059) 0.059 1.912 ( -0.000 0.000 2.579) 2.579 1.954 ( 0.000 -0.000 0.215) 0.215 1.966 ( -0.000 0.000 0.166) 0.166 1.996 ( 0.000 -0.000 0.581) 0.581 1.996 ( 0.000 0.000 0.581) 0.581 2.019 ( 0.000 0.000 0.629) 0.629 2.089 ( 0.000 -0.000 -0.599) 0.599 2.104 ( 0.000 -0.000 -0.436) 0.436 2.104 ( -0.000 0.000 -0.436) 0.436 2.119 ( 0.000 -0.000 3.182) 3.182 2.152 ( 0.000 0.000 2.389) 2.389 2.166 ( 0.000 0.000 0.864) 0.864 2.166 ( 0.000 -0.000 0.864) 0.864 2.214 ( 0.000 0.000 3.991) 3.991 2.226 ( 0.000 0.000 -2.004) 2.004 2.293 ( 0.000 0.000 0.655) 0.655 2.316 ( 0.000 0.000 1.440) 1.440 2.316 ( 0.000 0.000 1.440) 1.440 2.340 ( 0.000 -0.000 0.210) 0.210 2.340 ( 0.000 -0.000 0.210) 0.210 2.398 ( 0.000 -0.000 -1.383) 1.383 2.405 ( 0.000 0.000 0.678) 0.678 2.405 ( 0.000 0.000 0.678) 0.678 2.419 ( 0.000 0.000 1.236) 1.236 2.420 ( 0.000 -0.000 -0.179) 0.179 2.493 ( 0.000 0.000 -1.008) 1.008 2.493 ( 0.000 0.000 -1.008) 1.008 2.553 ( 0.000 0.000 -0.570) 0.570 2.553 ( 0.000 -0.000 -0.570) 0.570 2.571 ( 0.000 0.000 -0.189) 0.189 2.592 ( 0.000 0.000 -1.153) 1.153 2.615 ( 0.000 0.000 -1.758) 1.758 2.644 ( 0.000 0.000 -0.076) 0.076 2.644 ( 0.000 -0.000 -0.076) 0.076 2.667 ( 0.000 0.000 -0.992) 0.992 2.701 ( 0.000 -0.000 -0.384) 0.384 2.741 ( 0.000 0.000 -0.591) 0.591 2.741 ( 0.000 0.000 -0.591) 0.591 2.786 ( 0.000 0.000 -1.613) 1.613 2.926 ( 0.000 0.000 0.560) 0.560 2.938 ( 0.000 0.000 0.131) 0.131 2.938 ( 0.000 0.000 0.131) 0.131 2.966 ( 0.000 0.000 -0.104) 0.104 2.966 ( 0.000 0.000 -0.104) 0.104 2.998 ( 0.000 0.000 -1.021) 1.021 3.010 ( 0.000 -0.000 0.081) 0.081 3.023 ( 0.000 0.000 0.209) 0.209 3.234 ( 0.000 0.000 0.585) 0.585 3.234 ( -0.000 0.000 0.585) 0.585 3.255 ( -0.000 0.000 0.352) 0.352 3.263 ( -0.000 0.000 1.260) 1.260 3.263 ( 0.000 0.000 1.260) 1.260 3.279 ( 0.000 0.000 0.991) 0.991 3.295 ( 0.000 0.000 1.540) 1.540 3.314 ( 0.000 0.000 0.748) 0.748 3.904 ( 0.000 0.000 -1.414) 1.414 3.904 ( 0.000 0.000 -1.414) 1.414 3.908 ( -0.000 -0.000 -0.995) 0.995 3.908 ( 0.000 0.000 -0.995) 0.995 3.979 ( 0.000 0.000 1.141) 1.141 3.987 ( 0.000 0.000 1.588) 1.588 3.995 ( -0.000 0.000 2.056) 2.056 4.020 ( 0.000 0.000 1.772) 1.772 4.060 ( 0.000 -0.000 -0.276) 0.276 4.060 ( 0.000 0.000 -0.276) 0.276 4.085 ( 0.000 0.000 1.191) 1.191 4.085 ( -0.000 0.000 1.191) 1.191 4.146 ( 0.000 0.000 0.463) 0.463 4.152 ( 0.000 -0.000 3.200) 3.200 4.187 ( -0.000 0.000 -0.636) 0.636 4.221 ( 0.000 0.000 -3.061) 3.061 4.221 ( 0.000 -0.000 -3.061) 3.061 4.226 ( -0.000 0.000 0.606) 0.606 4.250 ( 0.000 0.000 -2.191) 2.191 4.277 ( 0.000 0.000 -0.476) 0.476 4.277 ( 0.000 0.000 -0.476) 0.476 4.301 ( 0.000 0.000 -2.355) 2.355 4.431 ( 0.000 -0.000 -0.325) 0.325 4.460 ( 0.000 0.000 -0.296) 0.296 4.582 ( 0.000 -0.000 -1.827) 1.827 4.582 ( 0.000 0.000 -1.827) 1.827 4.582 ( 0.000 -0.000 -0.850) 0.850 4.591 ( 0.000 0.000 -1.143) 1.143 4.611 ( 0.000 0.000 -0.981) 0.981 4.611 ( -0.000 0.000 -0.981) 0.981 4.663 ( 0.000 0.000 -0.873) 0.873 4.672 ( 0.000 -0.000 -0.737) 0.737 4.707 ( 0.000 0.000 0.150) 0.150 4.709 ( 0.000 0.000 0.034) 0.034 4.794 ( 0.000 0.000 0.658) 0.658 4.799 ( 0.000 0.000 0.583) 0.583 4.965 ( 0.000 0.000 -0.130) 0.130 4.965 ( 0.000 0.000 -0.130) 0.130 4.989 ( 0.000 0.000 -0.699) 0.699 4.989 ( 0.000 0.000 -0.699) 0.699 5.046 ( 0.000 0.000 -0.039) 0.039 5.082 ( 0.000 0.000 -0.471) 0.471 5.228 ( 0.000 0.000 -1.090) 1.090 5.235 ( 0.000 0.000 -1.822) 1.822 5.252 ( 0.000 0.000 -0.263) 0.263 5.252 ( -0.000 -0.000 -0.263) 0.263 5.271 ( 0.000 0.000 -0.432) 0.432 5.271 ( 0.000 -0.000 -0.432) 0.432 6.030 ( 0.000 -0.000 -1.279) 1.279 6.043 ( -0.000 0.000 -1.350) 1.350 6.084 ( 0.000 0.000 1.197) 1.197 6.095 ( 0.000 0.000 1.051) 1.051 6.673 ( 0.000 0.000 -0.136) 0.136 6.684 ( 0.000 0.000 -0.490) 0.490 6.684 ( -0.000 0.000 -0.490) 0.490 6.693 ( 0.000 0.000 0.078) 0.078 6.694 ( 0.000 0.000 -0.326) 0.326 6.700 ( 0.000 0.000 0.283) 0.283 6.700 ( 0.000 0.000 0.283) 0.283 6.723 ( 0.000 0.000 -0.159) 0.159 11.670 ( 0.000 0.000 -1.531) 1.531 11.733 ( 0.000 0.000 -1.908) 1.908 11.878 ( 0.000 0.000 -1.835) 1.835 11.878 ( 0.000 -0.000 -1.835) 1.835 11.965 ( 0.000 0.000 -2.467) 2.467 11.965 ( -0.000 0.000 -2.467) 2.467 12.147 ( -0.000 -0.000 -3.158) 3.158 12.160 ( 0.000 0.000 -4.119) 4.119 12.389 ( -0.000 0.000 1.863) 1.863 12.403 ( 0.000 -0.000 -0.754) 0.754 12.403 ( 0.000 0.000 -0.754) 0.754 12.504 ( 0.000 0.000 2.126) 2.126 12.504 ( 0.000 0.000 2.126) 2.126 12.587 ( -0.000 0.000 0.429) 0.429 12.617 ( -0.000 0.000 -0.322) 0.322 12.751 ( 0.000 0.000 -3.183) 3.183 13.294 ( 0.000 0.000 -2.615) 2.615 13.294 ( -0.000 0.000 -2.615) 2.615 13.325 ( 0.000 0.000 -1.330) 1.330 13.325 ( -0.000 0.000 -1.330) 1.330 13.366 ( 0.000 0.000 0.411) 0.411 13.382 ( 0.000 0.000 -1.307) 1.307 13.419 ( 0.000 0.000 -1.186) 1.186 13.446 ( 0.000 0.000 -2.780) 2.780 ======================= Grid point 10 (5/12) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.326 ( 11.425 2.011 4.533) 12.454 0.342 ( 9.887 -1.674 6.372) 11.881 0.508 ( -6.801 1.435 8.430) 10.926 0.532 ( -4.340 -1.509 5.043) 6.822 0.570 ( 1.193 -1.615 9.894) 10.095 0.618 ( -0.812 1.014 8.057) 8.161 0.646 ( -0.729 0.496 7.609) 7.659 0.656 ( -1.447 -1.132 5.207) 5.522 0.680 ( -0.787 3.234 6.826) 7.594 0.700 ( -1.712 -1.106 5.312) 5.689 0.721 ( 2.711 -1.332 4.125) 5.113 0.774 ( -0.484 -0.495 6.187) 6.226 0.789 ( -0.792 0.277 5.579) 5.642 0.811 ( 1.424 0.991 4.505) 4.828 0.820 ( 0.869 -0.932 2.938) 3.202 0.849 ( 0.585 -0.727 3.231) 3.363 0.863 ( -0.097 1.213 3.385) 3.598 0.899 ( -0.048 0.360 1.970) 2.003 0.906 ( -2.662 1.092 2.211) 3.629 0.924 ( -0.795 -1.794 1.952) 2.768 0.942 ( -0.655 0.118 1.328) 1.485 0.954 ( -3.390 0.252 1.703) 3.802 1.005 ( 0.545 1.501 2.588) 3.041 1.018 ( 2.376 -0.758 2.756) 3.717 1.020 ( 1.650 -0.976 0.892) 2.114 1.029 ( -1.527 -0.197 1.889) 2.438 1.050 ( 0.101 0.447 1.302) 1.380 1.073 ( -0.878 1.937 0.731) 2.249 1.084 ( -2.047 -0.571 2.134) 3.011 1.095 ( -2.112 -1.889 0.502) 2.877 1.111 ( 1.509 -0.771 0.780) 1.866 1.120 ( 1.465 0.172 0.645) 1.610 1.133 ( 0.963 -0.112 0.584) 1.132 1.141 ( -0.120 -0.285 0.798) 0.856 1.154 ( 0.211 0.644 -0.621) 0.920 1.164 ( 0.777 1.931 0.093) 2.083 1.172 ( -0.335 -0.326 -0.384) 0.605 1.196 ( -2.224 -0.595 -0.236) 2.314 1.230 ( 1.568 -0.732 0.840) 1.923 1.236 ( 1.664 0.385 -0.296) 1.733 1.253 ( 1.514 -0.127 0.142) 1.526 1.260 ( 1.152 0.156 0.598) 1.308 1.284 ( 1.424 0.214 0.053) 1.441 1.299 ( 0.201 -1.013 -0.331) 1.085 1.317 ( 1.061 -0.245 1.221) 1.636 1.344 ( -1.391 -0.513 -0.097) 1.486 1.366 ( -3.270 0.845 0.443) 3.407 1.376 ( -1.608 0.728 0.372) 1.804 1.398 ( 1.000 1.003 -0.105) 1.420 1.405 ( -0.877 1.283 -0.064) 1.556 1.431 ( -1.193 0.187 -0.609) 1.352 1.435 ( -0.623 -1.937 -0.168) 2.041 1.466 ( -0.091 -0.890 -0.349) 0.960 1.469 ( 0.634 0.002 -0.319) 0.710 1.492 ( 0.687 0.071 0.344) 0.772 1.499 ( -0.240 -0.379 0.348) 0.568 1.544 ( -1.478 -0.375 0.600) 1.639 1.555 ( -1.587 1.589 -0.842) 2.398 1.603 ( 1.818 -0.898 -1.096) 2.305 1.612 ( 1.178 0.210 1.025) 1.576 1.636 ( -0.318 1.019 0.780) 1.322 1.639 ( 1.294 -0.691 0.791) 1.667 1.656 ( -0.131 -0.581 1.845) 1.938 1.674 ( 0.678 0.504 1.454) 1.681 1.697 ( -1.821 0.497 1.289) 2.286 1.698 ( -1.389 0.353 0.622) 1.562 1.724 ( 1.079 0.281 -1.085) 1.556 1.739 ( -0.451 -1.854 -1.208) 2.259 1.783 ( 0.714 -1.049 -0.960) 1.591 1.787 ( 1.314 2.318 -0.911) 2.816 1.799 ( 1.976 -0.213 -0.569) 2.068 1.805 ( 1.257 0.218 -0.081) 1.278 1.827 ( 1.106 -0.870 0.201) 1.421 1.834 ( -1.525 2.010 -0.678) 2.613 1.845 ( 0.319 -0.492 -0.724) 0.932 1.870 ( -0.996 -1.616 0.325) 1.926 1.893 ( -0.094 -1.083 0.034) 1.088 1.907 ( -1.890 1.011 0.566) 2.216 1.930 ( 0.992 0.075 0.980) 1.397 1.947 ( 0.455 0.518 1.120) 1.315 2.002 ( -0.687 0.020 -0.128) 0.699 2.010 ( -0.589 0.032 1.484) 1.597 2.020 ( 1.613 -0.307 -0.069) 1.643 2.060 ( -2.203 -0.209 1.163) 2.500 2.107 ( 0.210 -0.710 0.598) 0.952 2.109 ( 0.530 1.338 1.404) 2.011 2.119 ( 0.030 -0.793 2.221) 2.358 2.133 ( -2.095 0.966 1.048) 2.534 2.165 ( 0.484 -1.258 0.946) 1.647 2.186 ( 1.926 0.955 2.092) 3.000 2.194 ( -1.901 1.051 0.348) 2.200 2.216 ( -0.913 -1.502 2.299) 2.894 2.257 ( 0.294 -0.341 2.877) 2.912 2.299 ( -3.143 0.832 3.108) 4.498 2.333 ( 0.325 1.867 1.726) 2.563 2.338 ( -0.270 -1.383 0.386) 1.461 2.364 ( 1.112 -0.603 -0.009) 1.265 2.368 ( -0.294 -1.476 -0.007) 1.505 2.381 ( 1.419 1.954 -0.144) 2.419 2.406 ( -0.011 -0.609 0.430) 0.746 2.410 ( -0.402 -0.030 -0.083) 0.411 2.429 ( -1.887 -0.183 -0.268) 1.915 2.489 ( 2.422 0.209 -1.061) 2.653 2.507 ( 1.731 -0.651 -0.625) 1.952 2.525 ( -1.335 0.652 -0.910) 1.743 2.561 ( -1.735 -1.481 -1.008) 2.494 2.572 ( 1.013 0.710 -0.382) 1.294 2.596 ( -0.835 1.212 0.019) 1.472 2.626 ( 0.423 0.868 -0.552) 1.112 2.641 ( -0.616 -2.202 0.076) 2.288 2.683 ( 1.151 0.300 -1.809) 2.165 2.686 ( 1.723 0.537 -2.865) 3.386 2.705 ( 0.218 -0.051 -0.512) 0.559 2.726 ( -1.440 0.190 -0.690) 1.608 2.755 ( 1.171 -0.192 -1.022) 1.565 2.777 ( -0.960 0.071 -1.421) 1.717 2.925 ( 0.311 -0.514 0.082) 0.606 2.939 ( -0.939 0.154 -0.354) 1.015 2.945 ( 0.360 0.603 0.205) 0.732 2.957 ( -0.595 -0.303 -0.105) 0.676 2.983 ( 1.717 0.059 -1.064) 2.021 3.004 ( -0.664 0.123 -0.199) 0.704 3.020 ( 1.224 -0.055 -0.719) 1.421 3.028 ( 0.269 -0.087 -0.217) 0.356 3.234 ( 0.053 0.128 0.351) 0.377 3.236 ( -0.058 -0.164 -0.124) 0.213 3.254 ( 0.047 0.392 0.880) 0.965 3.257 ( -0.341 -0.085 1.064) 1.120 3.277 ( 0.692 -0.069 1.004) 1.221 3.290 ( -0.611 -0.193 1.359) 1.503 3.301 ( 1.543 -0.194 0.579) 1.659 3.315 ( -0.034 0.218 0.649) 0.685 3.901 ( -0.137 0.098 -1.178) 1.190 3.903 ( -0.336 -0.054 -0.983) 1.041 3.913 ( 0.400 0.116 -1.244) 1.312 3.915 ( 0.396 -0.175 -1.771) 1.823 3.982 ( 0.390 0.099 1.150) 1.218 3.990 ( -0.254 0.039 1.546) 1.567 3.999 ( 0.830 -0.249 1.749) 1.952 4.013 ( -0.596 0.067 1.501) 1.616 4.060 ( 0.185 0.647 0.115) 0.683 4.067 ( 0.033 -0.598 -0.034) 0.600 4.077 ( -0.267 -0.528 0.760) 0.962 4.081 ( -0.315 0.526 0.958) 1.138 4.140 ( -0.153 -0.329 1.567) 1.608 4.145 ( -0.542 0.407 2.314) 2.411 4.193 ( 0.643 0.056 -0.704) 0.955 4.207 ( -0.789 -0.240 -0.724) 1.097 4.222 ( 0.140 -0.080 -1.928) 1.935 4.227 ( -0.228 0.175 -1.425) 1.454 4.264 ( 0.869 0.081 -1.528) 1.759 4.274 ( -0.305 -0.050 -0.572) 0.650 4.284 ( 0.629 -0.032 -1.533) 1.657 4.297 ( -0.522 0.014 -2.375) 2.432 4.441 ( 0.825 -0.026 -0.348) 0.896 4.455 ( -0.520 0.013 -0.348) 0.626 4.579 ( 0.071 0.010 -1.349) 1.351 4.582 ( -0.121 -0.018 -1.535) 1.540 4.593 ( 0.603 0.098 -1.261) 1.401 4.595 ( 0.419 -0.060 -1.340) 1.405 4.606 ( -0.408 -0.159 -0.986) 1.079 4.607 ( -0.373 0.134 -1.138) 1.205 4.663 ( 0.078 0.077 -0.792) 0.799 4.666 ( -0.284 -0.063 -0.625) 0.689 4.708 ( 0.083 0.000 0.129) 0.154 4.709 ( -0.033 0.001 0.072) 0.079 4.796 ( 0.136 -0.001 0.648) 0.662 4.798 ( -0.108 0.001 0.610) 0.619 4.964 ( 0.071 -0.441 -0.293) 0.535 4.973 ( -0.941 0.375 -0.499) 1.129 4.984 ( 0.765 0.521 -1.440) 1.712 4.990 ( -0.002 -0.438 -0.929) 1.027 5.068 ( 1.411 0.058 -0.295) 1.443 5.083 ( -0.186 -0.080 -0.447) 0.491 5.228 ( 0.138 -0.001 -1.272) 1.279 5.232 ( -0.252 0.015 -1.612) 1.632 5.255 ( 0.342 -0.171 -0.291) 0.481 5.264 ( -0.288 0.154 -0.493) 0.591 5.267 ( 0.363 0.143 -0.825) 0.913 5.271 ( -0.040 -0.141 -0.620) 0.637 6.033 ( 0.312 -0.000 -1.298) 1.335 6.040 ( -0.316 0.000 -1.334) 1.371 6.087 ( 0.281 -0.002 1.164) 1.198 6.092 ( -0.277 0.001 1.091) 1.125 6.674 ( 0.102 0.017 -0.153) 0.185 6.678 ( -0.381 -0.117 -0.369) 0.544 6.684 ( 0.058 0.241 -0.377) 0.451 6.687 ( -0.268 -0.099 -0.100) 0.303 6.697 ( 0.199 -0.072 0.074) 0.225 6.699 ( -0.083 0.020 0.224) 0.239 6.711 ( 0.675 0.008 -0.091) 0.681 6.720 ( -0.294 0.003 -0.166) 0.337 11.690 ( 1.804 0.002 -1.596) 2.408 11.723 ( -1.239 0.033 -1.800) 2.186 11.885 ( 1.096 -0.633 -1.982) 2.352 11.917 ( -0.682 0.340 -3.220) 3.309 11.954 ( 0.900 0.019 -3.612) 3.723 11.967 ( -0.008 0.167 -3.127) 3.131 12.152 ( 0.568 0.148 -3.153) 3.208 12.160 ( -0.026 -0.065 -3.451) 3.452 12.383 ( 0.274 0.032 0.750) 0.799 12.398 ( -0.793 0.065 -0.348) 0.869 12.428 ( 2.031 -0.252 0.384) 2.082 12.474 ( -2.550 0.067 1.357) 2.889 12.529 ( 2.259 0.166 1.581) 2.762 12.571 ( -1.766 -0.067 0.873) 1.971 12.632 ( 1.523 0.004 0.030) 1.523 12.679 ( -3.854 -0.010 0.397) 3.875 13.299 ( 0.252 1.422 -2.531) 2.914 13.300 ( 0.080 -1.439 -2.474) 2.863 13.330 ( 0.748 1.386 -1.270) 2.023 13.347 ( -0.189 -1.311 -1.717) 2.168 13.374 ( 0.811 -0.114 -0.311) 0.876 13.381 ( -0.056 -0.110 -0.889) 0.898 13.428 ( 0.858 0.079 -3.395) 3.503 13.441 ( -0.490 0.081 -3.319) 3.356 ======================= Grid point 13 (6/12) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.310 ( 5.319 4.590 5.719) 9.059 0.437 ( 0.049 -1.151 8.070) 8.152 0.444 ( -1.890 -0.066 5.697) 6.003 0.539 ( -4.161 -1.130 8.723) 9.730 0.554 ( -2.258 -3.575 11.595) 12.342 0.562 ( -1.203 -2.906 5.991) 6.767 0.607 ( -2.084 -1.909 4.670) 5.459 0.641 ( -0.156 -1.617 4.175) 4.480 0.686 ( 0.940 2.820 8.693) 9.187 0.706 ( 0.070 -0.422 5.206) 5.223 0.755 ( 2.908 3.248 4.388) 6.186 0.778 ( -0.020 -0.563 4.772) 4.805 0.786 ( 0.422 0.372 5.787) 5.814 0.815 ( 0.684 2.117 4.368) 4.902 0.846 ( 0.251 -1.146 3.644) 3.829 0.853 ( 1.450 1.743 5.265) 5.733 0.888 ( 0.940 2.167 2.919) 3.755 0.900 ( 1.839 0.356 0.122) 1.877 0.939 ( -0.756 1.733 0.364) 1.925 0.945 ( 1.129 -2.368 1.766) 3.163 0.951 ( 0.663 1.060 0.782) 1.475 0.970 ( 1.087 1.701 2.448) 3.172 0.993 ( 1.598 -1.212 1.627) 2.582 1.015 ( -1.982 1.042 2.067) 3.047 1.017 ( -0.786 -0.251 1.325) 1.561 1.036 ( 0.543 0.590 2.663) 2.782 1.039 ( -0.243 -0.432 1.414) 1.499 1.051 ( -0.147 -2.369 1.894) 3.037 1.073 ( -1.551 -0.502 0.965) 1.895 1.086 ( -1.754 -1.099 1.126) 2.356 1.105 ( 0.161 1.253 1.342) 1.843 1.113 ( -0.191 -0.580 -0.608) 0.862 1.119 ( -0.399 -0.262 1.264) 1.351 1.133 ( 0.460 -0.765 0.495) 1.020 1.144 ( -0.475 -0.247 0.401) 0.669 1.158 ( -0.810 0.028 0.997) 1.285 1.194 ( 0.240 -0.734 1.385) 1.585 1.210 ( 1.186 0.617 1.233) 1.818 1.224 ( -0.543 0.316 1.932) 2.031 1.244 ( -1.737 0.214 -0.158) 1.757 1.254 ( 0.265 1.049 -0.906) 1.411 1.263 ( 1.810 -2.454 -0.823) 3.158 1.282 ( -0.917 0.938 0.271) 1.339 1.303 ( -0.138 -0.386 1.185) 1.254 1.322 ( 0.794 2.154 -1.599) 2.798 1.337 ( 0.472 1.532 1.297) 2.062 1.364 ( -0.231 -2.414 -0.404) 2.458 1.372 ( 1.017 -1.140 -0.062) 1.528 1.389 ( -0.867 0.240 0.328) 0.957 1.399 ( 0.019 -0.532 0.474) 0.712 1.417 ( -0.777 -1.851 0.453) 2.058 1.438 ( -2.923 0.131 0.945) 3.074 1.445 ( 0.636 -0.033 -1.529) 1.656 1.458 ( -0.265 0.145 -0.772) 0.829 1.478 ( -0.621 -1.816 -0.235) 1.934 1.488 ( -2.684 -1.145 0.626) 2.985 1.548 ( 1.305 0.785 -0.601) 1.637 1.564 ( 0.524 -0.438 -0.265) 0.733 1.599 ( -1.018 0.293 -0.515) 1.178 1.620 ( 1.123 0.847 0.237) 1.426 1.633 ( 0.659 -0.102 1.263) 1.428 1.657 ( 1.104 0.991 0.321) 1.518 1.664 ( 0.627 1.003 1.208) 1.690 1.671 ( -0.094 0.065 2.431) 2.434 1.692 ( -0.599 -0.941 0.126) 1.122 1.705 ( -1.574 -0.315 -0.326) 1.638 1.713 ( 1.770 -1.016 -1.033) 2.287 1.726 ( -1.658 0.603 -0.662) 1.885 1.762 ( -0.210 -1.276 -0.185) 1.306 1.766 ( -1.143 -0.614 -0.978) 1.625 1.823 ( 0.616 0.910 -1.451) 1.820 1.827 ( 1.135 0.877 -0.296) 1.465 1.838 ( -0.652 -0.659 -1.511) 1.773 1.844 ( 1.000 -0.361 -0.859) 1.367 1.845 ( 0.360 1.491 -1.252) 1.980 1.879 ( 1.134 0.090 0.672) 1.321 1.898 ( -0.382 1.071 1.136) 1.607 1.915 ( -0.029 0.493 1.338) 1.427 1.937 ( 0.151 2.660 0.795) 2.781 1.947 ( 2.610 -0.744 0.569) 2.773 2.008 ( -0.718 0.553 0.371) 0.979 2.011 ( -0.031 -0.803 0.553) 0.975 2.022 ( 0.077 -0.461 -0.073) 0.473 2.050 ( -1.170 -0.612 1.671) 2.130 2.069 ( -2.102 -2.006 2.146) 3.612 2.103 ( -0.342 -0.813 1.778) 1.985 2.107 ( -0.600 -0.470 2.254) 2.380 2.139 ( 0.785 0.327 1.380) 1.621 2.168 ( -0.093 0.883 0.335) 0.949 2.183 ( 0.234 -0.333 2.399) 2.434 2.209 ( 1.288 0.577 2.328) 2.722 2.223 ( -0.531 0.398 2.365) 2.457 2.249 ( 0.001 0.612 2.437) 2.512 2.275 ( -1.497 -2.467 2.575) 3.867 2.316 ( 0.039 -1.096 0.858) 1.393 2.333 ( -2.219 -0.987 0.722) 2.534 2.367 ( 1.067 1.491 -0.621) 1.936 2.374 ( 0.014 1.102 0.684) 1.298 2.389 ( 0.559 -1.118 -0.600) 1.387 2.418 ( 2.169 1.186 -1.323) 2.804 2.426 ( 0.564 1.211 0.101) 1.340 2.470 ( -0.226 -0.044 -0.462) 0.516 2.472 ( -1.644 0.717 -1.092) 2.100 2.486 ( 1.161 0.388 -0.511) 1.327 2.514 ( -0.104 -1.957 -0.905) 2.159 2.549 ( -1.385 -0.387 -0.219) 1.455 2.587 ( 0.974 1.350 0.819) 1.855 2.612 ( 1.258 -0.592 -0.572) 1.504 2.625 ( -0.717 0.000 -1.548) 1.706 2.646 ( -0.826 0.838 -0.761) 1.401 2.680 ( 1.577 -0.816 -1.254) 2.174 2.690 ( -0.557 0.456 -1.375) 1.552 2.703 ( 0.336 0.801 -0.795) 1.178 2.725 ( -0.452 -1.000 -1.071) 1.533 2.751 ( 0.100 0.561 -1.040) 1.186 2.767 ( -0.800 -0.996 -1.343) 1.854 2.914 ( -0.482 -0.327 -0.290) 0.651 2.939 ( -0.071 -0.180 0.408) 0.451 2.960 ( 0.349 0.419 0.029) 0.546 2.962 ( 0.390 0.330 0.210) 0.552 2.980 ( 0.268 0.225 -1.105) 1.159 2.994 ( -0.645 -0.722 -0.319) 1.019 3.032 ( 0.682 0.606 -0.548) 1.064 3.034 ( 0.317 0.468 -0.418) 0.703 3.231 ( -0.117 -0.170 -0.306) 0.369 3.236 ( -0.220 -0.019 0.719) 0.753 3.238 ( -0.150 -0.352 0.706) 0.803 3.272 ( 0.341 0.262 1.043) 1.129 3.286 ( 0.561 -0.231 0.798) 1.003 3.290 ( -0.536 0.250 0.899) 1.076 3.307 ( 0.404 1.073 1.062) 1.563 3.314 ( 0.271 -0.288 0.885) 0.969 3.891 ( -0.354 -0.372 -0.890) 1.027 3.892 ( -0.475 -0.474 -0.804) 1.047 3.926 ( 0.688 0.621 -1.620) 1.867 3.929 ( 0.438 0.538 -1.967) 2.086 3.979 ( -0.076 -0.129 1.141) 1.151 3.996 ( 0.262 0.132 2.049) 2.070 4.002 ( 0.124 0.368 1.745) 1.787 4.022 ( 0.640 0.710 1.265) 1.585 4.045 ( -0.288 -0.653 -0.618) 0.944 4.061 ( -1.172 -0.932 0.891) 1.743 4.083 ( 0.365 0.628 0.562) 0.919 4.086 ( 0.263 -0.009 0.894) 0.931 4.127 ( -0.436 -0.400 1.336) 1.461 4.155 ( 0.254 0.126 2.881) 2.895 4.192 ( 0.119 0.075 -0.994) 1.004 4.199 ( -0.680 -0.444 -0.677) 1.057 4.210 ( -0.482 -0.545 -2.626) 2.725 4.240 ( 0.531 0.481 -1.356) 1.533 4.263 ( -0.440 -0.445 -0.333) 0.708 4.273 ( 0.637 0.633 -1.038) 1.372 4.295 ( 0.511 0.572 -2.073) 2.211 4.300 ( 0.044 -0.001 -2.484) 2.484 4.442 ( 0.077 0.099 -0.676) 0.688 4.458 ( 0.158 0.147 -0.053) 0.223 4.576 ( -0.089 -0.090 -1.327) 1.333 4.589 ( 0.077 0.343 -1.173) 1.225 4.590 ( 0.457 0.137 -1.590) 1.660 4.601 ( -0.262 -0.230 -1.070) 1.125 4.603 ( 0.263 0.311 -1.329) 1.390 4.607 ( -0.097 -0.124 -1.085) 1.097 4.656 ( -0.359 -0.383 -0.944) 1.080 4.669 ( 0.107 0.118 -0.510) 0.534 4.708 ( 0.055 0.056 0.092) 0.121 4.710 ( 0.038 0.037 0.111) 0.123 4.796 ( 0.041 0.042 0.596) 0.599 4.799 ( 0.032 0.031 0.643) 0.645 4.954 ( -0.510 -0.167 -0.166) 0.562 4.960 ( -0.715 -1.062 -0.311) 1.318 4.988 ( -0.030 0.123 -1.106) 1.114 4.989 ( 0.118 -0.045 -1.232) 1.238 5.085 ( 1.171 1.109 -0.541) 1.702 5.094 ( 0.452 0.532 -0.665) 0.964 5.226 ( -0.081 -0.080 -1.488) 1.492 5.234 ( 0.116 0.097 -1.286) 1.295 5.249 ( -0.171 -0.020 -0.277) 0.326 5.255 ( -0.576 -0.707 -0.360) 0.980 5.272 ( 0.305 0.195 -0.807) 0.885 5.274 ( 0.026 0.136 -0.610) 0.626 6.034 ( 0.072 0.073 -1.347) 1.350 6.039 ( -0.072 -0.072 -1.292) 1.296 6.088 ( 0.117 0.120 1.115) 1.128 6.091 ( -0.104 -0.106 1.137) 1.147 6.671 ( -0.141 -0.146 -0.434) 0.479 6.678 ( 0.034 0.127 0.006) 0.132 6.683 ( -0.127 -0.295 0.066) 0.328 6.687 ( -0.253 -0.255 0.130) 0.382 6.690 ( 0.054 0.135 -0.534) 0.554 6.708 ( 0.252 0.268 0.251) 0.445 6.714 ( 0.339 0.328 -0.240) 0.530 6.719 ( -0.152 -0.156 -0.195) 0.292 11.702 ( 0.890 0.894 -1.951) 2.323 11.730 ( 0.436 0.387 -1.321) 1.444 11.893 ( -0.632 0.848 -2.263) 2.498 11.905 ( -0.336 -1.542 -3.071) 3.453 11.952 ( 0.291 -0.831 -3.323) 3.437 11.952 ( -0.698 0.261 -3.130) 3.217 12.165 ( 1.100 0.652 -3.106) 3.359 12.169 ( 0.224 0.593 -3.839) 3.891 12.364 ( -0.708 -0.725 0.402) 1.090 12.412 ( -0.089 -0.096 2.678) 2.682 12.433 ( 1.228 1.356 -1.531) 2.386 12.490 ( -0.592 -0.158 0.765) 0.981 12.499 ( -0.420 -1.013 0.337) 1.148 12.575 ( -0.150 -0.099 2.315) 2.322 12.638 ( 0.705 0.689 -0.070) 0.988 12.658 ( -1.415 -1.394 0.282) 2.006 13.286 ( -0.172 -0.163 -2.393) 2.405 13.314 ( -0.164 -0.283 -1.170) 1.215 13.344 ( 2.210 1.385 -2.740) 3.783 13.367 ( 0.341 0.839 -0.336) 0.966 13.373 ( -0.152 0.104 -0.185) 0.261 13.375 ( -0.512 0.060 -1.281) 1.381 13.408 ( -0.792 -1.129 -3.901) 4.138 13.447 ( 0.018 -0.029 -3.960) 3.961 ======================= Grid point 18 (7/12) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( -0.000 0.000 9.136) 9.136 0.365 ( 0.000 0.000 9.136) 9.136 0.668 ( -0.000 0.000 1.212) 1.212 0.668 ( 0.000 -0.000 1.212) 1.212 0.731 ( 0.000 -0.000 3.988) 3.988 0.770 ( 0.000 0.000 8.126) 8.126 0.778 ( 0.000 0.000 5.542) 5.542 0.792 ( 0.000 -0.000 4.309) 4.309 0.792 ( -0.000 0.000 4.309) 4.309 0.851 ( -0.000 0.000 1.384) 1.384 0.851 ( 0.000 -0.000 1.384) 1.384 0.864 ( 0.000 0.000 4.874) 4.874 0.871 ( 0.000 0.000 2.120) 2.120 0.880 ( -0.000 0.000 3.020) 3.020 0.880 ( 0.000 0.000 3.020) 3.020 0.903 ( 0.000 0.000 5.952) 5.952 0.928 ( 0.000 -0.000 2.403) 2.403 0.928 ( 0.000 0.000 2.403) 2.403 0.961 ( 0.000 0.000 1.320) 1.320 0.974 ( -0.000 0.000 2.276) 2.276 0.975 ( 0.000 -0.000 2.359) 2.359 0.975 ( 0.000 0.000 2.359) 2.359 1.044 ( 0.000 -0.000 0.282) 0.282 1.044 ( -0.000 0.000 0.282) 0.282 1.050 ( 0.000 0.000 1.394) 1.394 1.079 ( -0.000 0.000 3.579) 3.579 1.094 ( 0.000 0.000 2.072) 2.072 1.097 ( 0.000 0.000 -0.430) 0.430 1.097 ( -0.000 0.000 -0.430) 0.430 1.114 ( 0.000 0.000 -0.036) 0.036 1.130 ( 0.000 0.000 3.734) 3.734 1.134 ( 0.000 0.000 0.774) 0.774 1.173 ( 0.000 0.000 0.366) 0.366 1.173 ( 0.000 -0.000 0.366) 0.366 1.177 ( 0.000 0.000 2.712) 2.712 1.177 ( 0.000 0.000 -1.190) 1.190 1.207 ( 0.000 0.000 1.993) 1.993 1.232 ( 0.000 0.000 4.246) 4.246 1.232 ( 0.000 0.000 4.246) 4.246 1.250 ( 0.000 0.000 4.202) 4.202 1.280 ( 0.000 0.000 2.229) 2.229 1.304 ( 0.000 -0.000 4.294) 4.294 1.304 ( 0.000 0.000 4.294) 4.294 1.320 ( -0.000 -0.000 2.413) 2.413 1.376 ( 0.000 0.000 1.124) 1.124 1.376 ( 0.000 0.000 1.124) 1.124 1.384 ( 0.000 0.000 0.690) 0.690 1.390 ( 0.000 -0.000 -2.578) 2.578 1.393 ( 0.000 0.000 0.182) 0.182 1.435 ( 0.000 0.000 7.232) 7.232 1.441 ( 0.000 0.000 1.119) 1.119 1.441 ( 0.000 0.000 1.119) 1.119 1.476 ( 0.000 0.000 2.171) 2.171 1.484 ( 0.000 -0.000 -0.894) 0.894 1.498 ( 0.000 -0.000 -0.338) 0.338 1.526 ( 0.000 0.000 -1.641) 1.641 1.526 ( 0.000 0.000 -1.641) 1.641 1.547 ( 0.000 0.000 0.958) 0.958 1.584 ( 0.000 0.000 -1.487) 1.487 1.637 ( 0.000 0.000 1.643) 1.643 1.637 ( 0.000 0.000 1.643) 1.643 1.658 ( -0.000 0.000 0.529) 0.529 1.669 ( 0.000 -0.000 -0.545) 0.545 1.669 ( -0.000 0.000 -0.545) 0.545 1.673 ( 0.000 0.000 -2.528) 2.528 1.706 ( 0.000 -0.000 -0.574) 0.574 1.741 ( -0.000 0.000 -1.912) 1.912 1.741 ( 0.000 0.000 -1.912) 1.912 1.748 ( 0.000 0.000 1.407) 1.407 1.749 ( 0.000 -0.000 0.378) 0.378 1.787 ( 0.000 0.000 2.052) 2.052 1.787 ( 0.000 0.000 2.052) 2.052 1.804 ( 0.000 0.000 0.240) 0.240 1.811 ( 0.000 0.000 -2.363) 2.363 1.878 ( 0.000 -0.000 1.336) 1.336 1.914 ( -0.000 0.000 2.949) 2.949 1.914 ( 0.000 0.000 2.949) 2.949 1.962 ( 0.000 0.000 0.255) 0.255 1.978 ( -0.000 -0.000 3.702) 3.702 1.981 ( 0.000 0.000 1.493) 1.493 2.020 ( 0.000 0.000 2.285) 2.285 2.020 ( 0.000 0.000 2.285) 2.285 2.046 ( 0.000 -0.000 1.492) 1.492 2.080 ( 0.000 -0.000 -0.083) 0.083 2.093 ( 0.000 0.000 -0.761) 0.761 2.093 ( 0.000 0.000 -0.761) 0.761 2.147 ( 0.000 -0.000 -0.617) 0.617 2.175 ( 0.000 0.000 -0.359) 0.359 2.175 ( 0.000 0.000 -0.359) 0.359 2.209 ( 0.000 0.000 2.519) 2.519 2.230 ( 0.000 -0.000 3.009) 3.009 2.269 ( 0.000 0.000 0.160) 0.160 2.319 ( 0.000 0.000 2.824) 2.824 2.332 ( 0.000 0.000 0.328) 0.328 2.332 ( 0.000 0.000 0.328) 0.328 2.350 ( 0.000 0.000 -2.846) 2.846 2.351 ( 0.000 0.000 0.546) 0.546 2.351 ( 0.000 0.000 0.546) 0.546 2.406 ( 0.000 0.000 -0.849) 0.849 2.406 ( 0.000 0.000 -0.849) 0.849 2.419 ( 0.000 0.000 -0.114) 0.114 2.454 ( 0.000 0.000 1.927) 1.927 2.475 ( -0.000 0.000 -0.398) 0.398 2.475 ( 0.000 0.000 -0.398) 0.398 2.538 ( 0.000 -0.000 -1.029) 1.029 2.538 ( 0.000 -0.000 -1.029) 1.029 2.555 ( 0.000 0.000 -2.508) 2.508 2.558 ( -0.000 0.000 -0.962) 0.962 2.574 ( 0.000 -0.000 -2.116) 2.116 2.637 ( 0.000 0.000 -2.078) 2.078 2.639 ( 0.000 -0.000 -0.361) 0.361 2.639 ( 0.000 0.000 -0.361) 0.361 2.693 ( 0.000 0.000 -0.398) 0.398 2.729 ( 0.000 -0.000 -0.533) 0.533 2.729 ( 0.000 0.000 -0.533) 0.533 2.748 ( 0.000 0.000 -2.028) 2.028 2.934 ( -0.000 0.000 0.204) 0.204 2.940 ( 0.000 0.000 -0.094) 0.094 2.940 ( 0.000 0.000 -0.094) 0.094 2.966 ( 0.000 0.000 0.340) 0.340 2.966 ( 0.000 0.000 0.340) 0.340 2.972 ( 0.000 0.000 -1.448) 1.448 3.012 ( 0.000 0.000 0.194) 0.194 3.023 ( 0.000 0.000 -0.091) 0.091 3.249 ( -0.000 0.000 0.777) 0.777 3.249 ( -0.000 -0.000 0.777) 0.777 3.274 ( 0.000 0.000 1.293) 1.293 3.291 ( -0.000 0.000 1.326) 1.326 3.291 ( 0.000 0.000 1.326) 1.326 3.299 ( 0.000 -0.000 0.771) 0.771 3.323 ( 0.000 0.000 1.083) 1.083 3.333 ( -0.000 0.000 0.830) 0.830 3.863 ( 0.000 0.000 -2.338) 2.338 3.863 ( 0.000 0.000 -2.338) 2.338 3.878 ( 0.000 -0.000 -1.885) 1.885 3.878 ( 0.000 0.000 -1.885) 1.885 4.007 ( 0.000 0.000 1.428) 1.428 4.021 ( 0.000 0.000 1.452) 1.452 4.039 ( 0.000 -0.000 1.940) 1.940 4.060 ( 0.000 0.000 -0.112) 0.112 4.060 ( -0.000 0.000 -0.112) 0.112 4.067 ( 0.000 0.000 2.230) 2.230 4.103 ( 0.000 -0.000 -0.154) 0.154 4.103 ( 0.000 0.000 -0.154) 0.154 4.148 ( 0.000 0.000 0.079) 0.079 4.176 ( 0.000 0.000 -0.091) 0.091 4.176 ( 0.000 -0.000 -0.091) 0.091 4.180 ( 0.000 -0.000 0.117) 0.117 4.183 ( 0.000 0.000 -1.827) 1.827 4.238 ( 0.000 0.000 -2.505) 2.505 4.243 ( -0.000 0.000 2.442) 2.442 4.258 ( 0.000 0.000 -1.127) 1.127 4.258 ( 0.000 0.000 -1.159) 1.159 4.258 ( 0.000 0.000 2.416) 2.416 4.420 ( -0.000 0.000 -0.825) 0.825 4.444 ( 0.000 0.000 -1.327) 1.327 4.541 ( 0.000 0.000 -1.975) 1.975 4.541 ( 0.000 0.000 -1.975) 1.975 4.559 ( 0.000 0.000 -1.417) 1.417 4.562 ( 0.000 0.000 -1.669) 1.669 4.579 ( 0.000 0.000 -1.992) 1.992 4.579 ( 0.000 0.000 -1.992) 1.992 4.642 ( 0.000 0.000 -1.026) 1.026 4.654 ( 0.000 0.000 -0.972) 0.972 4.716 ( 0.000 0.000 0.661) 0.661 4.716 ( 0.000 0.000 0.781) 0.781 4.809 ( 0.000 -0.000 0.660) 0.660 4.811 ( 0.000 0.000 0.500) 0.500 4.962 ( 0.000 0.000 -0.136) 0.136 4.962 ( 0.000 0.000 -0.136) 0.136 4.975 ( 0.000 0.000 -0.640) 0.640 4.975 ( -0.000 0.000 -0.640) 0.640 5.047 ( 0.000 0.000 0.148) 0.148 5.071 ( 0.000 0.000 -0.575) 0.575 5.196 ( 0.000 0.000 -1.787) 1.787 5.201 ( -0.000 0.000 -1.459) 1.459 5.245 ( 0.000 0.000 -0.320) 0.320 5.245 ( 0.000 0.000 -0.320) 0.320 5.261 ( 0.000 0.000 -0.519) 0.519 5.261 ( 0.000 0.000 -0.519) 0.519 6.008 ( 0.000 -0.000 -0.851) 0.851 6.018 ( 0.000 0.000 -1.094) 1.094 6.104 ( 0.000 0.000 0.819) 0.819 6.112 ( 0.000 -0.000 0.599) 0.599 6.672 ( 0.000 0.000 0.022) 0.022 6.675 ( 0.000 0.000 -0.419) 0.419 6.675 ( 0.000 0.000 -0.419) 0.419 6.686 ( -0.000 0.000 -0.418) 0.418 6.695 ( 0.000 0.000 0.168) 0.168 6.705 ( -0.000 0.000 0.218) 0.218 6.705 ( 0.000 0.000 0.218) 0.218 6.718 ( 0.000 0.000 -0.319) 0.319 11.637 ( -0.000 0.000 -1.501) 1.501 11.685 ( -0.000 0.000 -2.629) 2.629 11.832 ( 0.000 0.000 -2.517) 2.517 11.832 ( 0.000 0.000 -2.517) 2.517 11.906 ( 0.000 0.000 -3.084) 3.084 11.906 ( 0.000 0.000 -3.084) 3.084 12.064 ( -0.000 0.000 -4.769) 4.769 12.066 ( -0.000 0.000 -4.351) 4.351 12.391 ( 0.000 0.000 -0.424) 0.424 12.391 ( 0.000 0.000 -0.424) 0.424 12.438 ( 0.000 -0.000 2.851) 2.851 12.545 ( 0.000 -0.000 1.707) 1.707 12.545 ( 0.000 -0.000 1.707) 1.707 12.595 ( 0.000 0.000 0.352) 0.352 12.603 ( 0.000 -0.000 -1.199) 1.199 12.677 ( 0.000 -0.000 -3.797) 3.797 13.239 ( 0.000 0.000 -2.573) 2.573 13.239 ( -0.000 0.000 -2.573) 2.573 13.290 ( 0.000 0.000 -1.834) 1.834 13.290 ( 0.000 0.000 -1.834) 1.834 13.353 ( 0.000 0.000 -1.341) 1.341 13.370 ( 0.000 0.000 -0.212) 0.212 13.389 ( 0.000 -0.000 -1.513) 1.513 13.392 ( 0.000 0.000 -2.041) 2.041 ======================= Grid point 19 (8/12) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.446 ( 7.469 -0.648 6.755) 10.091 0.459 ( 7.605 0.758 5.742) 9.559 0.597 ( -6.258 -2.166 2.827) 7.201 0.600 ( -7.191 1.685 3.236) 8.064 0.700 ( 0.408 1.623 2.675) 3.155 0.759 ( -4.258 -1.709 3.455) 5.744 0.776 ( 0.119 -0.032 5.855) 5.856 0.781 ( -0.491 0.240 5.715) 5.741 0.803 ( 0.889 0.399 5.680) 5.763 0.820 ( -1.049 -1.722 6.662) 6.961 0.843 ( 0.476 2.001 2.716) 3.407 0.875 ( -0.888 -1.221 3.224) 3.560 0.885 ( 2.176 0.212 1.585) 2.701 0.892 ( 1.311 -0.196 2.128) 2.507 0.905 ( 1.689 0.158 3.072) 3.509 0.915 ( 0.784 1.468 4.201) 4.519 0.924 ( 0.057 -0.620 2.431) 2.510 0.945 ( -0.727 -0.544 2.092) 2.281 0.949 ( 0.276 -0.378 1.858) 1.916 0.964 ( 0.440 0.684 1.838) 2.010 0.987 ( 0.617 0.301 3.797) 3.858 1.012 ( -1.595 -0.615 0.771) 1.876 1.027 ( 1.068 0.273 1.827) 2.134 1.056 ( 0.320 1.388 2.245) 2.659 1.065 ( 0.713 0.717 0.839) 1.314 1.078 ( 0.038 -0.268 0.020) 0.272 1.080 ( 0.452 -1.575 1.869) 2.485 1.089 ( -0.707 0.269 1.337) 1.536 1.104 ( 1.062 0.108 1.891) 2.172 1.116 ( -0.049 -0.405 -0.240) 0.473 1.128 ( 0.517 -0.677 2.940) 3.061 1.140 ( -0.070 -0.525 -0.015) 0.530 1.155 ( 0.049 0.649 1.581) 1.710 1.171 ( -1.525 -0.534 3.169) 3.557 1.182 ( -1.372 1.078 2.336) 2.916 1.195 ( 0.305 -0.974 0.248) 1.050 1.213 ( -1.102 1.408 2.256) 2.879 1.218 ( 2.375 0.325 1.447) 2.800 1.236 ( -0.160 -1.643 3.852) 4.191 1.257 ( 0.938 1.163 2.889) 3.252 1.267 ( 0.782 -1.612 2.742) 3.276 1.271 ( -2.983 1.116 1.148) 3.385 1.309 ( 0.223 1.227 2.559) 2.847 1.339 ( 1.330 -0.827 2.127) 2.641 1.352 ( -2.653 -2.861 1.227) 4.090 1.373 ( -0.637 0.469 1.139) 1.386 1.387 ( -0.697 0.639 2.682) 2.843 1.396 ( 0.874 2.218 0.507) 2.437 1.408 ( 0.493 0.841 1.372) 1.683 1.414 ( 0.986 -0.518 -0.410) 1.186 1.429 ( -1.022 -1.607 1.477) 2.410 1.440 ( -0.385 1.177 3.191) 3.423 1.453 ( -1.715 0.270 0.520) 1.812 1.474 ( -1.686 0.036 0.163) 1.694 1.495 ( 0.617 -1.561 0.264) 1.699 1.513 ( 0.430 -0.183 1.063) 1.161 1.544 ( 0.720 1.345 0.631) 1.651 1.563 ( 0.153 -1.002 -0.100) 1.019 1.585 ( 1.049 0.107 -0.379) 1.121 1.628 ( -2.505 0.957 -1.330) 2.994 1.630 ( 0.606 -0.795 0.373) 1.067 1.651 ( 0.273 0.415 -0.858) 0.991 1.665 ( -0.007 -0.440 -0.891) 0.993 1.671 ( -0.659 0.874 -0.906) 1.421 1.692 ( 1.156 -1.393 -0.001) 1.810 1.706 ( -0.032 0.356 -0.138) 0.383 1.709 ( -0.332 -0.188 -0.587) 0.700 1.725 ( -1.461 0.792 1.267) 2.089 1.766 ( 1.974 -0.251 -1.361) 2.411 1.786 ( -0.195 -0.633 0.648) 0.927 1.794 ( 1.254 0.146 -0.131) 1.269 1.803 ( -0.073 -0.381 -1.240) 1.300 1.807 ( 0.954 1.174 0.615) 1.633 1.821 ( -0.015 -0.342 0.709) 0.787 1.870 ( 1.162 0.819 1.791) 2.286 1.911 ( -3.364 -1.141 1.197) 3.749 1.917 ( 0.303 -0.103 2.769) 2.788 1.937 ( -1.036 0.123 3.252) 3.415 1.967 ( 1.297 -0.179 1.643) 2.101 1.978 ( 1.511 0.413 1.785) 2.375 2.004 ( -1.283 -0.074 1.070) 1.672 2.028 ( -1.872 -0.016 0.556) 1.953 2.044 ( 1.176 -0.087 1.771) 2.127 2.069 ( -1.359 0.092 0.246) 1.384 2.114 ( 1.233 -0.676 0.030) 1.407 2.127 ( 2.292 1.278 0.758) 2.731 2.137 ( -0.942 -0.072 -0.127) 0.954 2.159 ( -0.294 0.245 0.344) 0.514 2.179 ( 0.567 -1.065 0.175) 1.219 2.209 ( -2.091 0.342 1.587) 2.647 2.235 ( 1.955 0.653 2.812) 3.486 2.272 ( -0.736 -1.285 1.559) 2.150 2.290 ( -0.448 -0.292 0.687) 0.871 2.310 ( -1.570 1.487 -0.868) 2.330 2.351 ( 1.233 -0.577 0.538) 1.464 2.362 ( 0.925 0.344 0.713) 1.218 2.363 ( 0.965 0.527 0.755) 1.334 2.375 ( 1.389 -0.708 0.032) 1.560 2.390 ( -0.990 -0.733 0.355) 1.282 2.406 ( 0.117 0.443 -0.002) 0.458 2.413 ( -1.486 0.098 0.035) 1.490 2.436 ( -2.305 0.272 0.744) 2.437 2.463 ( 1.181 -0.383 -1.200) 1.726 2.490 ( 0.356 0.464 -0.878) 1.055 2.501 ( -0.513 0.509 -1.279) 1.469 2.536 ( -1.878 -1.047 -1.351) 2.540 2.560 ( 2.213 -0.878 -0.820) 2.518 2.589 ( 0.940 1.033 -0.636) 1.534 2.618 ( 1.165 0.643 -0.699) 1.503 2.622 ( 0.554 1.130 -2.641) 2.926 2.638 ( -0.554 -1.393 -0.557) 1.600 2.641 ( -0.177 -0.365 -2.384) 2.418 2.693 ( 0.310 0.070 -0.678) 0.749 2.713 ( -1.439 0.214 -0.597) 1.573 2.730 ( 0.390 -0.319 -1.336) 1.428 2.742 ( -0.607 0.158 -1.763) 1.871 2.923 ( -0.175 0.473 -0.255) 0.566 2.930 ( -0.784 -0.779 -0.576) 1.246 2.952 ( 0.378 0.450 0.383) 0.701 2.960 ( -0.470 0.034 0.443) 0.647 2.974 ( 1.690 -0.154 0.074) 1.699 3.002 ( -0.977 0.204 0.085) 1.002 3.003 ( 1.426 -0.234 -0.897) 1.701 3.021 ( -0.401 0.009 -0.429) 0.587 3.244 ( -0.158 -0.000 0.715) 0.732 3.246 ( -0.248 -0.008 0.709) 0.751 3.277 ( 0.156 -0.553 1.211) 1.340 3.282 ( -0.390 0.887 1.135) 1.492 3.301 ( 0.858 -0.379 1.214) 1.534 3.316 ( -0.477 -0.170 1.079) 1.192 3.320 ( 1.027 0.164 0.935) 1.398 3.333 ( -0.125 0.063 0.800) 0.812 3.865 ( 0.237 -0.014 -2.153) 2.166 3.869 ( 0.500 0.035 -2.403) 2.454 3.872 ( -0.440 0.014 -1.948) 1.997 3.877 ( -0.173 -0.035 -2.169) 2.176 4.007 ( 0.170 -0.067 1.275) 1.288 4.017 ( -0.745 0.169 0.991) 1.251 4.039 ( 0.663 -0.624 1.563) 1.809 4.051 ( -0.480 0.963 1.107) 1.544 4.070 ( 0.315 -1.056 0.152) 1.113 4.073 ( 0.273 0.520 0.765) 0.964 4.096 ( -0.220 0.023 0.355) 0.418 4.102 ( -0.332 0.077 0.645) 0.729 4.147 ( 0.200 -0.312 0.069) 0.376 4.157 ( -0.815 0.618 0.071) 1.025 4.178 ( 0.221 -0.658 0.018) 0.695 4.181 ( -0.044 0.210 -0.166) 0.272 4.211 ( 1.515 0.322 -2.087) 2.599 4.233 ( -0.693 -0.217 -2.691) 2.787 4.245 ( 0.169 -0.252 1.406) 1.439 4.250 ( -0.325 0.160 0.844) 0.918 4.259 ( 0.092 0.199 -0.311) 0.381 4.262 ( -0.101 -0.070 0.877) 0.885 4.427 ( 0.609 -0.026 -1.046) 1.211 4.438 ( -0.522 0.019 -1.293) 1.394 4.546 ( 0.334 -0.057 -1.791) 1.823 4.547 ( 0.330 0.083 -1.701) 1.735 4.561 ( 0.211 -0.355 -1.776) 1.823 4.563 ( 0.186 0.334 -1.718) 1.760 4.575 ( -0.302 0.163 -1.877) 1.908 4.576 ( -0.285 -0.168 -1.844) 1.874 4.643 ( 0.197 0.001 -1.015) 1.034 4.649 ( -0.379 0.001 -0.951) 1.024 4.716 ( 0.031 0.012 0.676) 0.676 4.716 ( 0.014 -0.012 0.737) 0.737 4.809 ( 0.075 0.002 0.615) 0.620 4.811 ( -0.043 -0.002 0.536) 0.538 4.957 ( -0.235 -0.452 -0.354) 0.621 4.962 ( -0.760 0.356 -0.547) 1.002 4.967 ( 0.382 0.485 -0.431) 0.753 4.973 ( -0.184 -0.386 -0.634) 0.765 5.063 ( 1.063 0.024 -0.135) 1.072 5.074 ( -0.034 -0.029 -0.448) 0.450 5.197 ( 0.130 -0.043 -1.599) 1.605 5.200 ( -0.102 0.059 -1.409) 1.414 5.247 ( 0.256 -0.271 -0.395) 0.543 5.251 ( 0.459 0.249 -0.531) 0.745 5.256 ( -0.488 0.200 -0.495) 0.724 5.259 ( -0.255 -0.191 -0.575) 0.658 6.011 ( 0.237 0.000 -0.911) 0.941 6.016 ( -0.240 -0.000 -1.032) 1.059 6.106 ( 0.198 -0.000 0.767) 0.793 6.110 ( -0.185 0.000 0.657) 0.683 6.668 ( -0.132 0.234 -0.365) 0.453 6.669 ( -0.258 -0.292 -0.444) 0.591 6.680 ( 0.392 0.114 0.019) 0.409 6.688 ( -0.381 -0.037 0.150) 0.411 6.696 ( 0.502 -0.048 -0.141) 0.524 6.703 ( -0.236 0.040 0.123) 0.269 6.710 ( 0.368 -0.018 -0.007) 0.369 6.716 ( -0.229 0.008 -0.260) 0.346 11.654 ( 1.554 -0.021 -1.673) 2.284 11.680 ( -0.795 0.049 -2.234) 2.372 11.835 ( 0.607 -0.466 -2.696) 2.802 11.848 ( 0.485 0.353 -3.262) 3.317 11.886 ( -0.805 0.237 -3.178) 3.287 11.896 ( -0.863 -0.143 -3.500) 3.608 12.072 ( 0.479 0.665 -4.308) 4.385 12.074 ( 0.452 -0.673 -4.428) 4.502 12.388 ( -0.100 -0.625 -0.170) 0.655 12.390 ( -0.176 0.671 -0.379) 0.791 12.457 ( 1.871 -0.114 2.151) 2.853 12.505 ( -2.953 -0.005 1.480) 3.303 12.560 ( 1.368 0.304 1.180) 1.832 12.586 ( -1.170 -0.283 0.309) 1.243 12.624 ( 1.608 0.079 -0.618) 1.725 12.655 ( -1.671 -0.027 -2.030) 2.629 13.244 ( 0.338 0.429 -2.617) 2.673 13.245 ( 0.285 -0.445 -2.618) 2.671 13.294 ( 0.493 1.175 -2.016) 2.385 13.300 ( 0.366 -1.259 -2.384) 2.720 13.355 ( 0.490 0.008 -1.234) 1.328 13.369 ( -0.249 0.190 -0.580) 0.659 13.382 ( -0.644 -0.062 -1.898) 2.005 13.384 ( -0.451 -0.035 -1.521) 1.586 ======================= Grid point 22 (9/12) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.445 ( 3.156 3.097 7.086) 8.352 0.524 ( -3.964 -3.567 4.662) 7.083 0.564 ( 5.928 5.678 3.733) 9.017 0.640 ( -1.243 -0.853 2.911) 3.279 0.641 ( -2.099 -2.822 4.055) 5.368 0.729 ( -2.307 -2.077 5.325) 6.163 0.771 ( 0.066 -0.961 7.444) 7.506 0.784 ( -1.478 -0.696 7.919) 8.085 0.804 ( -0.901 0.755 3.365) 3.564 0.818 ( -0.338 -1.966 2.769) 3.413 0.856 ( 2.323 2.148 4.035) 5.128 0.867 ( -0.285 0.999 3.468) 3.620 0.878 ( 0.009 -0.246 3.739) 3.747 0.894 ( 0.176 -0.108 0.857) 0.882 0.903 ( -0.720 -0.846 2.456) 2.696 0.919 ( 0.809 0.149 1.306) 1.543 0.929 ( -0.338 0.635 2.134) 2.251 0.948 ( -1.086 -0.425 2.287) 2.567 0.951 ( 2.041 1.643 2.321) 3.500 0.973 ( 0.315 -0.166 1.615) 1.654 0.996 ( 0.589 1.018 2.628) 2.879 1.007 ( 0.890 -1.025 0.960) 1.663 1.024 ( -0.902 0.294 -0.215) 0.973 1.039 ( -0.459 -0.537 1.168) 1.365 1.063 ( 1.787 -0.833 3.037) 3.621 1.075 ( 0.216 0.374 1.170) 1.247 1.085 ( -0.606 0.472 0.426) 0.878 1.095 ( -0.162 0.526 2.018) 2.091 1.112 ( -0.955 -0.179 -0.072) 0.974 1.125 ( -1.129 0.518 3.498) 3.712 1.132 ( 0.386 -0.626 0.992) 1.234 1.137 ( 0.511 1.645 1.892) 2.559 1.155 ( 0.437 -0.862 3.938) 4.055 1.164 ( -1.090 -0.420 2.063) 2.371 1.173 ( 0.220 -1.001 2.006) 2.253 1.204 ( 0.548 -0.810 1.856) 2.098 1.210 ( 0.554 1.325 1.165) 1.850 1.228 ( -1.345 -1.008 1.005) 1.958 1.241 ( -0.533 0.274 2.304) 2.380 1.254 ( 1.566 2.470 0.761) 3.022 1.270 ( 0.839 -0.436 2.530) 2.701 1.291 ( 1.321 0.953 3.455) 3.820 1.317 ( 0.419 -0.313 1.693) 1.772 1.332 ( -0.899 0.103 1.702) 1.927 1.345 ( -1.065 -0.927 2.767) 3.107 1.369 ( -1.419 1.434 1.506) 2.518 1.388 ( 1.288 -1.038 2.239) 2.784 1.399 ( 1.229 -0.063 0.857) 1.500 1.407 ( 1.072 0.336 0.973) 1.487 1.410 ( -0.008 0.945 3.796) 3.911 1.432 ( -0.005 0.077 1.571) 1.573 1.445 ( -0.617 -0.964 1.276) 1.714 1.454 ( 0.221 -1.742 1.218) 2.137 1.467 ( -1.491 -0.200 1.763) 2.317 1.480 ( -0.327 -0.628 0.423) 0.824 1.487 ( -2.211 0.036 -0.800) 2.352 1.538 ( 0.194 -0.950 0.198) 0.990 1.554 ( -1.082 -0.271 0.156) 1.127 1.585 ( -1.279 -0.547 -0.716) 1.565 1.615 ( 2.158 0.444 -1.025) 2.430 1.637 ( -1.133 0.065 -1.438) 1.832 1.651 ( 1.211 -0.203 -0.245) 1.252 1.675 ( 0.278 0.303 -0.865) 0.958 1.678 ( 0.264 -0.308 -0.890) 0.978 1.681 ( -1.292 0.203 0.020) 1.308 1.692 ( -1.013 0.149 -0.825) 1.315 1.705 ( -0.188 -0.749 0.006) 0.772 1.711 ( -0.552 -1.317 0.541) 1.527 1.761 ( -0.904 -0.007 -0.000) 0.904 1.766 ( -0.369 -1.296 0.520) 1.444 1.807 ( 0.073 0.492 -0.505) 0.709 1.815 ( 0.900 0.741 -1.275) 1.728 1.824 ( 0.969 0.556 0.055) 1.119 1.828 ( 0.531 0.913 0.150) 1.067 1.833 ( -1.658 -1.911 1.471) 2.926 1.929 ( 1.266 0.121 1.533) 1.992 1.944 ( 0.513 2.043 4.065) 4.578 1.955 ( -0.658 -0.397 1.742) 1.904 1.964 ( 0.841 2.394 1.646) 3.025 1.971 ( 1.929 0.182 1.063) 2.210 2.010 ( -1.754 -1.482 -0.269) 2.312 2.026 ( 0.482 -1.347 1.636) 2.173 2.028 ( -0.716 0.647 1.806) 2.047 2.067 ( -0.648 -0.644 0.274) 0.954 2.112 ( 0.547 0.429 1.234) 1.416 2.138 ( 0.676 0.844 -0.020) 1.082 2.139 ( 0.098 -0.951 0.846) 1.277 2.148 ( -0.985 -0.042 1.359) 1.679 2.175 ( 0.239 0.358 0.465) 0.634 2.238 ( 0.992 0.626 2.810) 3.045 2.251 ( 2.157 1.037 0.773) 2.515 2.270 ( -0.890 1.356 1.410) 2.150 2.286 ( -0.849 0.150 0.738) 1.135 2.300 ( 0.621 -2.023 0.325) 2.141 2.329 ( -1.418 -0.402 0.299) 1.504 2.337 ( -1.201 -1.573 0.797) 2.133 2.374 ( 0.077 0.060 0.515) 0.524 2.384 ( -1.054 -0.673 0.393) 1.311 2.392 ( 1.596 1.032 0.329) 1.929 2.405 ( 0.286 0.534 -0.324) 0.687 2.429 ( 0.441 0.793 0.356) 0.975 2.451 ( 0.839 -1.034 -1.236) 1.817 2.457 ( -1.885 0.422 -0.645) 2.036 2.473 ( 0.311 0.666 -0.088) 0.741 2.493 ( 0.442 -1.821 -0.780) 2.030 2.539 ( -0.211 1.637 -0.479) 1.718 2.577 ( -0.723 0.332 -1.854) 2.018 2.596 ( -0.226 -1.023 -0.289) 1.087 2.607 ( 2.238 -0.347 -1.387) 2.656 2.622 ( 0.034 1.036 -1.609) 1.914 2.646 ( 0.521 0.341 -2.820) 2.888 2.652 ( -0.078 1.013 -1.061) 1.469 2.684 ( -0.775 -0.801 -1.248) 1.673 2.703 ( -0.726 -1.181 -0.906) 1.656 2.727 ( -0.159 0.429 -1.372) 1.446 2.736 ( -0.372 -0.730 -1.522) 1.728 2.909 ( -0.401 -0.429 -0.270) 0.647 2.945 ( 0.076 0.427 0.040) 0.436 2.960 ( 0.478 0.191 0.065) 0.519 2.964 ( 0.698 0.092 -0.263) 0.751 2.971 ( 0.036 0.588 0.602) 0.842 2.990 ( -0.854 -0.872 0.056) 1.221 3.016 ( 0.688 0.758 -0.892) 1.358 3.023 ( 0.062 0.025 -0.670) 0.674 3.230 ( -0.497 -0.498 0.348) 0.785 3.255 ( 0.141 0.153 0.896) 0.920 3.262 ( -0.427 -0.419 1.214) 1.353 3.298 ( 0.710 0.285 1.366) 1.566 3.307 ( 0.182 0.586 1.110) 1.268 3.314 ( -0.263 -0.168 1.190) 1.231 3.327 ( 0.511 0.590 0.793) 1.113 3.333 ( 0.117 -0.058 0.739) 0.751 3.861 ( -0.033 -0.031 -1.824) 1.825 3.865 ( -0.374 -0.379 -1.706) 1.787 3.877 ( 0.449 0.418 -2.717) 2.786 3.881 ( 0.084 0.119 -2.561) 2.565 4.009 ( 0.251 0.367 1.526) 1.589 4.024 ( 0.398 -0.700 0.253) 0.844 4.030 ( -0.723 0.842 0.509) 1.221 4.042 ( -0.375 -1.138 0.399) 1.263 4.062 ( -0.299 -0.153 2.637) 2.659 4.084 ( 0.349 0.459 -0.001) 0.576 4.106 ( 0.416 0.593 1.151) 1.360 4.107 ( 0.494 0.235 0.628) 0.833 4.133 ( -0.681 -0.630 0.188) 0.947 4.163 ( -0.023 -0.492 -0.099) 0.503 4.172 ( -0.160 0.364 -0.269) 0.480 4.178 ( -0.209 -0.248 -0.211) 0.387 4.221 ( 0.396 0.065 -0.247) 0.472 4.233 ( -0.039 0.271 -1.351) 1.379 4.239 ( -0.025 0.066 -2.757) 2.758 4.253 ( -0.074 -0.160 -0.375) 0.414 4.257 ( 0.224 0.213 2.439) 2.459 4.266 ( 0.049 0.010 0.346) 0.349 4.421 ( -0.241 -0.228 -1.376) 1.415 4.447 ( 0.390 0.385 -1.050) 1.184 4.549 ( 0.192 0.213 -1.359) 1.389 4.552 ( 0.443 0.323 -1.885) 1.963 4.557 ( -0.142 0.004 -1.796) 1.802 4.570 ( 0.336 0.276 -1.807) 1.859 4.572 ( -0.105 -0.177 -1.788) 1.799 4.576 ( -0.220 -0.134 -1.891) 1.909 4.636 ( -0.389 -0.391 -0.922) 1.074 4.653 ( 0.136 0.135 -1.022) 1.040 4.716 ( 0.015 0.015 0.693) 0.693 4.717 ( 0.052 0.053 0.680) 0.684 4.809 ( -0.015 -0.015 0.564) 0.565 4.812 ( 0.061 0.063 0.559) 0.565 4.951 ( -0.584 -0.108 -0.110) 0.604 4.954 ( -0.393 -0.864 -0.240) 0.979 4.967 ( 0.291 -0.231 -0.817) 0.897 4.969 ( -0.430 0.084 -0.842) 0.949 5.076 ( 0.886 0.854 -0.333) 1.274 5.081 ( 0.350 0.388 -0.518) 0.736 5.195 ( -0.057 -0.051 -1.453) 1.455 5.205 ( 0.280 0.254 -1.416) 1.466 5.243 ( -0.189 -0.009 -0.274) 0.333 5.247 ( -0.407 -0.559 -0.372) 0.785 5.257 ( 0.301 0.164 -0.690) 0.770 5.260 ( -0.098 0.029 -0.693) 0.701 6.010 ( -0.012 -0.012 -0.978) 0.978 6.016 ( 0.010 0.010 -0.964) 0.964 6.106 ( 0.010 0.011 0.698) 0.698 6.110 ( 0.006 0.006 0.730) 0.730 6.661 ( -0.230 -0.235 -0.509) 0.606 6.678 ( 0.036 0.283 -0.395) 0.488 6.680 ( 0.416 0.071 0.122) 0.439 6.687 ( -0.252 -0.175 0.236) 0.387 6.691 ( -0.177 -0.140 0.206) 0.305 6.708 ( 0.222 0.161 -0.315) 0.418 6.710 ( 0.031 0.090 -0.183) 0.206 6.716 ( -0.021 -0.031 -0.066) 0.076 11.658 ( 0.296 0.310 -2.168) 2.210 11.698 ( 1.285 1.233 -1.626) 2.411 11.833 ( -0.606 0.066 -3.177) 3.235 11.845 ( -0.492 -1.039 -2.656) 2.894 11.876 ( -0.062 -0.476 -3.816) 3.847 11.883 ( -0.712 -0.390 -3.484) 3.577 12.072 ( 0.213 0.181 -4.895) 4.903 12.094 ( 0.937 0.976 -3.895) 4.124 12.374 ( -0.480 -0.453 0.394) 0.769 12.405 ( 0.624 0.541 -1.118) 1.390 12.463 ( 0.746 0.916 2.260) 2.550 12.512 ( -1.839 -0.454 0.780) 2.049 12.513 ( -0.402 -1.953 1.199) 2.326 12.613 ( 0.592 0.791 1.202) 1.556 12.627 ( 0.793 0.571 -0.968) 1.376 12.645 ( -0.900 -0.825 -1.250) 1.748 13.234 ( -0.155 -0.165 -2.475) 2.485 13.272 ( 1.232 1.356 -3.243) 3.725 13.285 ( 0.046 -0.310 -1.719) 1.748 13.326 ( 1.011 1.590 -2.975) 3.521 13.347 ( -0.266 -0.379 -1.221) 1.306 13.363 ( -0.477 -1.107 -1.446) 1.883 13.374 ( -0.599 -0.038 -0.639) 0.877 13.379 ( -0.438 -0.593 -1.587) 1.750 ======================= Grid point 27 (10/12) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 0.000 0.000 5.396) 5.396 0.520 ( 0.000 -0.000 5.396) 5.396 0.666 ( 0.000 -0.000 -1.185) 1.185 0.666 ( 0.000 0.000 -1.185) 1.185 0.813 ( 0.000 0.000 4.045) 4.045 0.846 ( 0.000 0.000 1.358) 1.358 0.846 ( 0.000 0.000 1.358) 1.358 0.848 ( -0.000 0.000 1.973) 1.973 0.860 ( 0.000 0.000 1.197) 1.197 0.878 ( 0.000 -0.000 0.576) 0.576 0.878 ( 0.000 0.000 0.576) 0.576 0.887 ( 0.000 -0.000 -2.946) 2.946 0.922 ( -0.000 -0.000 2.092) 2.092 0.924 ( 0.000 0.000 1.506) 1.506 0.924 ( -0.000 0.000 1.557) 1.557 0.924 ( 0.000 0.000 1.557) 1.557 0.956 ( 0.000 0.000 0.789) 0.789 0.956 ( 0.000 0.000 0.789) 0.789 0.982 ( 0.000 0.000 0.797) 0.797 0.997 ( 0.000 0.000 -0.449) 0.449 1.001 ( -0.000 0.000 -0.043) 0.043 1.001 ( 0.000 0.000 -0.043) 0.043 1.042 ( 0.000 0.000 -0.318) 0.318 1.042 ( 0.000 0.000 -0.318) 0.318 1.096 ( 0.000 -0.000 1.607) 1.607 1.110 ( 0.000 0.000 -0.310) 0.310 1.112 ( 0.000 0.000 1.594) 1.594 1.112 ( 0.000 0.000 1.594) 1.594 1.117 ( 0.000 0.000 0.472) 0.472 1.118 ( 0.000 0.000 0.020) 0.020 1.161 ( 0.000 0.000 1.218) 1.218 1.166 ( -0.000 -0.000 0.315) 0.315 1.173 ( 0.000 -0.000 0.121) 0.121 1.173 ( 0.000 0.000 0.121) 0.121 1.213 ( 0.000 0.000 2.019) 2.019 1.229 ( -0.000 0.000 0.095) 0.095 1.231 ( -0.000 0.000 4.322) 4.322 1.263 ( -0.000 0.000 -0.638) 0.638 1.263 ( 0.000 0.000 -0.638) 0.638 1.311 ( -0.000 0.000 -1.018) 1.018 1.331 ( 0.000 -0.000 -1.292) 1.292 1.338 ( 0.000 0.000 1.291) 1.291 1.385 ( 0.000 0.000 2.395) 2.395 1.385 ( 0.000 0.000 2.395) 2.395 1.392 ( 0.000 -0.000 3.562) 3.562 1.403 ( -0.000 0.000 1.477) 1.477 1.403 ( 0.000 0.000 1.477) 1.477 1.407 ( 0.000 -0.000 1.273) 1.273 1.410 ( 0.000 0.000 1.696) 1.696 1.450 ( -0.000 0.000 -1.833) 1.833 1.473 ( -0.000 0.000 0.537) 0.537 1.473 ( 0.000 0.000 0.537) 0.537 1.489 ( 0.000 -0.000 -0.187) 0.187 1.509 ( 0.000 0.000 0.051) 0.051 1.509 ( 0.000 0.000 0.051) 0.051 1.519 ( 0.000 0.000 -2.968) 2.968 1.541 ( -0.000 0.000 3.928) 3.928 1.564 ( 0.000 -0.000 3.107) 3.107 1.589 ( 0.000 0.000 1.729) 1.729 1.614 ( 0.000 0.000 -0.834) 0.834 1.614 ( 0.000 0.000 -0.834) 0.834 1.625 ( 0.000 -0.000 -2.039) 2.039 1.675 ( -0.000 0.000 -0.882) 0.882 1.675 ( -0.000 0.000 -0.882) 0.882 1.679 ( 0.000 0.000 1.940) 1.940 1.713 ( -0.000 0.000 0.679) 0.679 1.738 ( -0.000 0.000 0.860) 0.860 1.738 ( 0.000 0.000 0.860) 0.860 1.753 ( -0.000 0.000 -0.651) 0.651 1.765 ( 0.000 0.000 -0.068) 0.068 1.767 ( 0.000 0.000 -0.634) 0.634 1.787 ( 0.000 0.000 -1.964) 1.964 1.839 ( 0.000 0.000 2.792) 2.792 1.839 ( 0.000 0.000 2.792) 2.792 1.924 ( 0.000 0.000 2.658) 2.658 1.952 ( 0.000 0.000 1.087) 1.087 1.952 ( -0.000 0.000 1.087) 1.087 1.960 ( 0.000 0.000 -0.731) 0.731 2.021 ( 0.000 0.000 2.342) 2.342 2.055 ( 0.000 0.000 1.134) 1.134 2.060 ( 0.000 0.000 1.540) 1.540 2.061 ( -0.000 0.000 -1.755) 1.755 2.061 ( -0.000 0.000 -1.755) 1.755 2.080 ( 0.000 0.000 -0.118) 0.118 2.089 ( 0.000 -0.000 2.470) 2.470 2.089 ( 0.000 -0.000 2.470) 2.470 2.133 ( 0.000 0.000 0.724) 0.724 2.162 ( 0.000 0.000 -0.016) 0.016 2.162 ( 0.000 0.000 -0.016) 0.016 2.201 ( -0.000 0.000 -3.756) 3.756 2.267 ( 0.000 0.000 1.001) 1.001 2.298 ( -0.000 0.000 -2.110) 2.110 2.307 ( -0.000 0.000 -1.995) 1.995 2.307 ( 0.000 0.000 -1.995) 1.995 2.313 ( 0.000 0.000 4.399) 4.399 2.370 ( -0.000 0.000 0.117) 0.117 2.370 ( 0.000 0.000 0.117) 0.117 2.376 ( -0.000 0.000 -0.103) 0.103 2.389 ( -0.000 0.000 0.284) 0.284 2.389 ( -0.000 0.000 0.284) 0.284 2.413 ( 0.000 -0.000 1.762) 1.762 2.478 ( 0.000 -0.000 0.411) 0.411 2.478 ( 0.000 0.000 0.411) 0.411 2.478 ( 0.000 0.000 -1.839) 1.839 2.508 ( 0.000 0.000 0.098) 0.098 2.513 ( 0.000 0.000 -1.163) 1.163 2.513 ( -0.000 0.000 -1.163) 1.163 2.537 ( 0.000 -0.000 -1.609) 1.609 2.551 ( 0.000 0.000 0.729) 0.729 2.587 ( 0.000 0.000 -2.543) 2.543 2.634 ( 0.000 -0.000 -0.126) 0.126 2.634 ( 0.000 0.000 -0.126) 0.126 2.690 ( 0.000 0.000 0.284) 0.284 2.710 ( 0.000 0.000 -1.650) 1.650 2.721 ( -0.000 0.000 -0.187) 0.187 2.721 ( 0.000 0.000 -0.187) 0.187 2.934 ( 0.000 0.000 -0.272) 0.272 2.934 ( 0.000 -0.000 -0.272) 0.272 2.937 ( 0.000 -0.000 0.238) 0.238 2.947 ( 0.000 0.000 -0.843) 0.843 2.977 ( 0.000 0.000 0.428) 0.428 2.977 ( 0.000 0.000 0.428) 0.428 3.018 ( 0.000 0.000 0.341) 0.341 3.022 ( -0.000 0.000 -0.050) 0.050 3.261 ( 0.000 0.000 0.316) 0.316 3.261 ( -0.000 0.000 0.316) 0.316 3.298 ( 0.000 0.000 0.922) 0.922 3.307 ( -0.000 0.000 0.022) 0.022 3.311 ( -0.000 0.000 0.560) 0.560 3.311 ( 0.000 0.000 0.560) 0.560 3.337 ( 0.000 0.000 0.386) 0.386 3.341 ( -0.000 0.000 0.002) 0.002 3.825 ( 0.000 0.000 -1.129) 1.129 3.825 ( -0.000 0.000 -1.129) 1.129 3.846 ( 0.000 0.000 -0.963) 0.963 3.846 ( 0.000 0.000 -0.963) 0.963 4.030 ( 0.000 0.000 1.052) 1.052 4.037 ( -0.000 0.000 -1.310) 1.310 4.037 ( 0.000 0.000 -1.310) 1.310 4.046 ( 0.000 0.000 1.220) 1.220 4.053 ( 0.000 0.000 -0.735) 0.735 4.073 ( -0.000 0.000 -1.328) 1.328 4.105 ( -0.000 0.000 0.379) 0.379 4.105 ( 0.000 0.000 0.379) 0.379 4.159 ( 0.000 0.000 0.880) 0.880 4.171 ( -0.000 0.000 0.236) 0.236 4.189 ( 0.000 0.000 0.404) 0.404 4.190 ( 0.000 0.000 -0.825) 0.825 4.201 ( 0.000 0.000 1.307) 1.307 4.201 ( 0.000 -0.000 1.307) 1.307 4.240 ( -0.000 0.000 -0.590) 0.590 4.240 ( 0.000 0.000 -0.590) 0.590 4.303 ( 0.000 -0.000 1.914) 1.914 4.305 ( 0.000 -0.000 1.592) 1.592 4.405 ( -0.000 0.000 -0.343) 0.343 4.415 ( 0.000 0.000 -1.251) 1.251 4.511 ( -0.000 0.000 -0.874) 0.874 4.511 ( 0.000 0.000 -0.874) 0.874 4.531 ( 0.000 0.000 -1.016) 1.016 4.531 ( 0.000 0.000 -1.072) 1.072 4.543 ( 0.000 0.000 -1.179) 1.179 4.543 ( 0.000 0.000 -1.179) 1.179 4.629 ( 0.000 0.000 -0.161) 0.161 4.636 ( 0.000 -0.000 -0.758) 0.758 4.731 ( 0.000 -0.000 0.598) 0.598 4.732 ( -0.000 0.000 0.529) 0.529 4.817 ( 0.000 0.000 0.190) 0.190 4.817 ( 0.000 0.000 0.143) 0.143 4.960 ( 0.000 0.000 -0.062) 0.062 4.960 ( 0.000 0.000 -0.062) 0.062 4.966 ( 0.000 -0.000 -0.209) 0.209 4.966 ( 0.000 0.000 -0.209) 0.209 5.052 ( 0.000 0.000 0.342) 0.342 5.061 ( 0.000 0.000 -0.477) 0.477 5.172 ( 0.000 0.000 -0.499) 0.499 5.176 ( 0.000 0.000 -0.849) 0.849 5.241 ( -0.000 0.000 -0.137) 0.137 5.241 ( 0.000 0.000 -0.137) 0.137 5.253 ( 0.000 0.000 -0.221) 0.221 5.253 ( -0.000 0.000 -0.221) 0.221 5.998 ( 0.000 0.000 -0.180) 0.180 6.001 ( 0.000 0.000 -0.541) 0.541 6.116 ( 0.000 0.000 0.376) 0.376 6.119 ( 0.000 -0.000 0.094) 0.094 6.668 ( 0.000 0.000 -0.166) 0.166 6.668 ( 0.000 0.000 -0.166) 0.166 6.674 ( 0.000 0.000 0.170) 0.170 6.679 ( 0.000 -0.000 -0.309) 0.309 6.701 ( 0.000 -0.000 0.411) 0.411 6.708 ( 0.000 -0.000 0.089) 0.089 6.708 ( 0.000 0.000 0.089) 0.089 6.710 ( 0.000 0.000 -0.481) 0.481 11.620 ( 0.000 0.000 0.015) 0.015 11.639 ( 0.000 0.000 -1.767) 1.767 11.791 ( 0.000 -0.000 -1.168) 1.168 11.791 ( 0.000 -0.000 -1.168) 1.168 11.858 ( 0.000 -0.000 -1.382) 1.382 11.858 ( 0.000 0.000 -1.382) 1.382 11.992 ( 0.000 0.000 -1.944) 1.944 11.995 ( 0.000 0.000 -2.177) 2.177 12.385 ( 0.000 0.000 -0.165) 0.165 12.385 ( 0.000 0.000 -0.165) 0.165 12.499 ( 0.000 0.000 3.164) 3.164 12.562 ( 0.000 0.000 -2.896) 2.896 12.568 ( -0.000 0.000 0.587) 0.587 12.568 ( -0.000 0.000 0.587) 0.587 12.602 ( 0.000 0.000 0.428) 0.428 12.619 ( -0.000 0.000 -1.612) 1.612 13.201 ( 0.000 0.000 -1.027) 1.027 13.201 ( 0.000 -0.000 -1.027) 1.027 13.263 ( 0.000 0.000 -0.769) 0.769 13.263 ( 0.000 0.000 -0.769) 0.769 13.337 ( 0.000 -0.000 -0.101) 0.101 13.350 ( 0.000 0.000 -1.253) 1.253 13.371 ( -0.000 0.000 -0.274) 0.274 13.373 ( 0.000 0.000 -0.334) 0.334 ======================= Grid point 28 (11/12) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.555 ( 3.201 -0.584 3.388) 4.697 0.565 ( 4.149 0.613 3.842) 5.688 0.628 ( -3.485 0.074 0.617) 3.540 0.645 ( -2.517 0.030 0.536) 2.574 0.762 ( -1.456 0.901 3.114) 3.554 0.799 ( -3.849 -1.811 0.486) 4.281 0.857 ( 0.508 -0.631 2.044) 2.199 0.864 ( 0.282 -0.648 2.301) 2.407 0.875 ( 1.458 1.692 1.305) 2.587 0.888 ( 1.480 -0.961 2.136) 2.771 0.894 ( -0.259 0.138 0.320) 0.434 0.906 ( 0.937 1.390 0.481) 1.744 0.912 ( 0.374 1.441 1.553) 2.151 0.917 ( 0.071 -0.536 0.374) 0.657 0.927 ( 0.228 -0.543 0.540) 0.799 0.942 ( -0.411 -0.034 -0.012) 0.413 0.953 ( -0.804 -0.703 0.286) 1.106 0.972 ( -0.752 -0.359 0.767) 1.133 0.982 ( 1.923 -0.153 1.223) 2.284 0.989 ( 0.867 1.662 1.044) 2.146 1.008 ( -0.240 0.067 -0.425) 0.493 1.023 ( 0.849 -0.596 -0.813) 1.318 1.049 ( 0.973 -0.984 -0.130) 1.390 1.060 ( 0.400 0.334 0.726) 0.894 1.083 ( 0.637 1.834 0.771) 2.089 1.091 ( 0.121 -0.405 -0.019) 0.423 1.103 ( -0.256 -0.021 -0.263) 0.368 1.116 ( -0.595 -0.866 0.462) 1.147 1.122 ( 0.472 -0.640 1.451) 1.655 1.132 ( 0.045 -0.110 1.837) 1.840 1.156 ( -0.292 -0.486 -0.119) 0.579 1.161 ( -0.105 -0.396 -0.234) 0.472 1.183 ( 1.524 0.066 1.732) 2.309 1.204 ( -0.164 -0.001 1.835) 1.842 1.205 ( 1.016 0.630 0.064) 1.197 1.228 ( -1.330 0.403 0.910) 1.661 1.235 ( 0.384 -1.158 1.641) 2.045 1.258 ( -0.881 2.236 0.322) 2.425 1.275 ( 0.506 0.096 0.978) 1.105 1.291 ( -2.277 0.214 -0.403) 2.322 1.321 ( -0.265 0.761 1.429) 1.640 1.329 ( -0.813 -1.573 1.206) 2.142 1.342 ( -1.157 -0.516 1.114) 1.687 1.353 ( -1.565 1.445 0.266) 2.147 1.379 ( -0.228 0.839 0.750) 1.148 1.384 ( -0.754 -2.011 -0.525) 2.211 1.390 ( -1.060 -0.497 0.373) 1.228 1.400 ( -1.731 -0.178 -0.991) 2.003 1.438 ( 1.626 0.264 1.611) 2.304 1.449 ( 0.579 0.025 1.381) 1.497 1.463 ( -1.058 -0.499 2.439) 2.705 1.467 ( 0.590 -0.727 1.435) 1.713 1.497 ( 0.680 0.987 -0.248) 1.225 1.514 ( -0.009 0.049 0.483) 0.485 1.523 ( -0.200 1.198 2.191) 2.505 1.536 ( 0.108 -0.279 0.194) 0.356 1.557 ( 0.920 0.135 0.402) 1.013 1.560 ( -0.379 -0.338 2.214) 2.271 1.585 ( 1.567 -1.155 0.288) 1.968 1.601 ( -0.497 0.081 -0.980) 1.102 1.624 ( -0.281 0.471 -1.210) 1.328 1.629 ( 0.749 0.436 -0.357) 0.937 1.658 ( -1.092 0.784 2.129) 2.518 1.676 ( -0.965 -0.311 1.053) 1.462 1.703 ( 0.358 -1.083 1.139) 1.612 1.707 ( 1.160 0.793 -0.832) 1.633 1.733 ( -0.376 -1.556 -1.129) 1.959 1.737 ( -0.049 1.247 -0.044) 1.249 1.749 ( 0.113 1.124 0.860) 1.419 1.756 ( -0.741 -0.657 -0.652) 1.186 1.773 ( 0.805 -0.460 -1.024) 1.382 1.786 ( 0.020 -0.465 -0.931) 1.041 1.860 ( 1.665 1.125 3.205) 3.783 1.876 ( 1.023 -0.387 2.465) 2.696 1.900 ( -0.105 0.919 1.009) 1.369 1.922 ( -1.843 -1.614 0.044) 2.450 1.965 ( 0.349 -0.270 1.297) 1.370 1.984 ( 1.006 1.271 0.850) 1.830 1.991 ( -0.711 -0.710 1.518) 1.820 2.020 ( -2.158 0.010 -0.399) 2.194 2.035 ( -1.225 0.753 3.075) 3.395 2.046 ( -2.035 -0.876 2.130) 3.073 2.077 ( 0.114 0.615 0.661) 0.910 2.084 ( -0.575 -0.810 0.855) 1.311 2.093 ( 1.723 0.148 -2.188) 2.789 2.124 ( 0.054 1.561 -1.049) 1.882 2.126 ( 1.699 -0.694 -0.881) 2.036 2.158 ( -0.320 -0.942 -0.604) 1.164 2.172 ( 0.873 0.388 0.307) 1.004 2.195 ( -1.205 -0.091 -1.989) 2.327 2.285 ( 1.853 0.198 1.504) 2.395 2.296 ( 0.464 0.009 0.918) 1.029 2.307 ( -0.598 0.513 1.822) 1.985 2.315 ( -0.213 -0.353 0.312) 0.517 2.335 ( 1.716 -0.849 -1.440) 2.396 2.360 ( -0.864 0.435 -1.599) 1.869 2.369 ( 0.327 0.217 0.092) 0.403 2.383 ( 0.234 0.069 -0.104) 0.265 2.393 ( 0.614 1.423 1.055) 1.875 2.406 ( 0.700 -0.913 -0.227) 1.172 2.421 ( 1.303 -1.393 1.433) 2.386 2.444 ( -1.365 -0.589 -0.348) 1.527 2.453 ( -1.940 -0.166 0.032) 1.947 2.465 ( -2.194 1.760 -1.338) 3.115 2.499 ( 0.908 0.612 1.063) 1.526 2.516 ( -0.124 -0.821 -0.421) 0.931 2.550 ( 1.283 -0.253 0.120) 1.313 2.562 ( 1.836 -0.777 -2.301) 3.044 2.572 ( 1.344 0.528 -0.973) 1.741 2.583 ( 0.350 0.127 -2.603) 2.630 2.620 ( -1.282 1.833 0.122) 2.240 2.632 ( -0.974 -1.617 -0.260) 1.905 2.681 ( -0.130 0.525 -0.366) 0.653 2.696 ( -0.772 -0.673 -0.962) 1.405 2.710 ( -0.464 -0.022 -0.334) 0.572 2.719 ( -0.589 0.247 -0.496) 0.809 2.918 ( -0.374 1.241 -0.206) 1.312 2.921 ( -0.590 -1.486 -0.247) 1.618 2.958 ( 0.821 0.910 0.191) 1.241 2.969 ( 0.014 -0.776 0.179) 0.797 2.979 ( 1.370 0.157 0.191) 1.392 2.991 ( 1.339 -0.112 -0.140) 1.351 3.007 ( -1.157 0.033 0.307) 1.197 3.014 ( -0.877 0.035 -0.206) 0.902 3.256 ( -0.200 -0.379 0.380) 0.573 3.257 ( -0.240 0.384 0.314) 0.551 3.296 ( -0.075 -0.853 0.566) 1.026 3.298 ( -0.304 1.028 0.426) 1.154 3.320 ( 0.709 -0.443 0.578) 1.016 3.329 ( 0.616 0.172 0.221) 0.676 3.334 ( -0.085 0.165 0.378) 0.421 3.341 ( -0.078 -0.076 0.081) 0.136 3.829 ( 0.447 -0.014 -1.064) 1.154 3.831 ( 0.559 0.022 -1.119) 1.251 3.840 ( -0.560 0.020 -0.978) 1.127 3.841 ( -0.448 -0.028 -1.038) 1.131 4.017 ( -0.487 1.061 -0.737) 1.380 4.020 ( -0.700 -1.185 -0.541) 1.479 4.046 ( 0.354 -0.312 0.533) 0.712 4.050 ( 0.052 0.572 0.620) 0.845 4.071 ( 0.732 0.169 -0.367) 0.836 4.081 ( 1.105 -0.588 -1.682) 2.096 4.094 ( -0.744 0.245 0.639) 1.011 4.105 ( -0.472 0.071 -0.247) 0.537 4.164 ( 0.640 -0.261 1.160) 1.351 4.174 ( -0.017 0.442 0.941) 1.040 4.190 ( 0.254 -0.703 -0.315) 0.811 4.191 ( 0.130 0.526 0.023) 0.543 4.197 ( -0.354 -0.269 0.920) 1.022 4.201 ( -0.352 0.221 0.537) 0.679 4.235 ( -0.174 0.149 -0.487) 0.538 4.237 ( -0.228 -0.136 -0.431) 0.506 4.305 ( 0.131 0.014 1.780) 1.784 4.306 ( 0.042 -0.013 1.627) 1.628 4.407 ( 0.195 -0.017 -0.597) 0.628 4.412 ( -0.256 0.015 -1.021) 1.053 4.516 ( 0.442 0.135 -0.944) 1.051 4.519 ( 0.458 -0.068 -0.877) 0.992 4.530 ( 0.038 -0.432 -1.044) 1.130 4.533 ( 0.080 0.375 -0.999) 1.070 4.542 ( -0.103 0.063 -1.056) 1.063 4.543 ( -0.097 -0.073 -1.127) 1.134 4.629 ( 0.075 -0.018 -0.311) 0.321 4.633 ( -0.266 0.018 -0.617) 0.672 4.731 ( 0.027 0.003 0.569) 0.570 4.731 ( -0.020 -0.003 0.537) 0.538 4.817 ( 0.009 -0.080 0.161) 0.180 4.818 ( 0.012 0.080 0.166) 0.184 4.952 ( -0.467 -0.101 -0.108) 0.490 4.954 ( -0.626 0.074 -0.219) 0.668 4.963 ( 0.088 0.113 -0.073) 0.161 4.964 ( -0.079 -0.084 -0.229) 0.256 5.063 ( 0.656 0.020 0.103) 0.664 5.067 ( 0.275 -0.023 -0.276) 0.390 5.175 ( 0.237 -0.076 -0.531) 0.587 5.177 ( 0.037 0.084 -0.702) 0.708 5.241 ( 0.144 -0.177 -0.181) 0.291 5.244 ( 0.324 0.162 -0.187) 0.408 5.248 ( -0.467 0.128 -0.223) 0.533 5.250 ( -0.275 -0.120 -0.221) 0.373 5.998 ( 0.090 0.000 -0.269) 0.284 6.000 ( -0.089 -0.000 -0.450) 0.459 6.117 ( 0.080 -0.000 0.307) 0.317 6.118 ( -0.059 0.000 0.166) 0.176 6.662 ( -0.221 0.604 -0.183) 0.669 6.663 ( -0.275 -0.664 -0.178) 0.740 6.683 ( 0.592 0.231 0.209) 0.669 6.689 ( 0.544 -0.166 -0.162) 0.591 6.696 ( -0.275 -0.013 0.269) 0.385 6.703 ( -0.455 -0.064 -0.187) 0.496 6.710 ( 0.129 0.263 0.001) 0.293 6.712 ( 0.009 -0.192 -0.127) 0.230 11.632 ( 0.979 0.004 -0.335) 1.035 11.642 ( 0.076 -0.004 -1.288) 1.291 11.793 ( 0.211 0.221 -1.170) 1.209 11.797 ( 0.193 -0.239 -1.496) 1.527 11.838 ( -1.037 -0.031 -1.299) 1.663 11.842 ( -1.066 0.044 -1.563) 1.892 12.004 ( 0.664 0.501 -1.965) 2.134 12.005 ( 0.549 -0.497 -2.027) 2.158 12.384 ( -0.076 -0.283 -0.136) 0.323 12.384 ( -0.086 0.287 -0.171) 0.345 12.502 ( 0.542 -0.022 2.169) 2.236 12.526 ( -1.963 -0.073 0.276) 1.983 12.569 ( 0.162 1.277 -0.218) 1.306 12.574 ( -0.239 -1.242 -1.112) 1.684 12.619 ( 0.921 0.154 0.050) 0.935 12.624 ( 0.245 -0.097 -0.704) 0.752 13.206 ( 0.347 -0.623 -1.013) 1.239 13.207 ( 0.321 0.650 -1.033) 1.262 13.262 ( 0.070 0.321 -0.916) 0.973 13.264 ( 0.017 -0.382 -0.985) 1.056 13.341 ( 0.557 0.149 -0.036) 0.578 13.352 ( 0.103 -0.061 -0.895) 0.903 13.361 ( -0.720 -0.184 -0.302) 0.802 13.365 ( -0.632 0.130 -0.540) 0.842 ======================= Grid point 31 (12/12) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.569 ( 1.801 1.960 4.658) 5.365 0.604 ( -0.112 0.021 2.491) 2.493 0.612 ( 1.916 1.605 1.146) 2.750 0.653 ( -0.436 -0.628 -1.002) 1.261 0.740 ( -1.383 -1.719 4.328) 4.858 0.816 ( -1.723 0.074 2.886) 3.362 0.844 ( -0.135 0.132 0.794) 0.816 0.849 ( 0.603 0.005 1.043) 1.205 0.865 ( -1.183 -1.087 0.500) 1.682 0.875 ( -1.609 -1.869 1.537) 2.906 0.895 ( 0.856 -0.109 -0.126) 0.872 0.898 ( -0.301 0.268 -0.138) 0.426 0.913 ( -0.040 0.042 1.670) 1.671 0.919 ( 0.655 0.052 0.994) 1.192 0.935 ( -0.468 -0.689 0.684) 1.078 0.939 ( -0.660 1.356 1.123) 1.881 0.958 ( 2.945 -0.098 1.485) 3.299 0.978 ( 0.679 1.768 1.162) 2.222 0.990 ( 1.165 1.133 0.178) 1.635 1.001 ( 0.772 -0.348 0.824) 1.182 1.011 ( -0.499 0.707 1.168) 1.453 1.038 ( 0.136 -0.696 0.490) 0.862 1.044 ( -0.524 -0.774 1.175) 1.501 1.060 ( -0.282 0.628 -0.417) 0.805 1.070 ( 0.484 0.540 0.102) 0.733 1.074 ( -0.346 -0.827 -0.361) 0.966 1.092 ( -0.319 -1.264 -0.170) 1.314 1.108 ( -1.339 1.419 -0.678) 2.065 1.116 ( -0.716 -0.324 0.996) 1.269 1.140 ( -0.262 0.026 1.069) 1.100 1.165 ( -1.205 -2.398 1.427) 3.040 1.185 ( -0.704 0.467 0.730) 1.116 1.188 ( 1.427 0.281 1.117) 1.834 1.193 ( 0.027 -0.354 0.241) 0.429 1.214 ( -0.297 0.703 0.613) 0.979 1.222 ( 0.340 -1.789 -0.117) 1.825 1.227 ( 0.214 2.161 -0.386) 2.205 1.251 ( -0.122 -0.703 1.260) 1.448 1.278 ( -0.048 -1.691 1.120) 2.028 1.287 ( 0.848 0.146 0.349) 0.928 1.298 ( -1.049 -0.618 0.965) 1.554 1.337 ( 2.090 3.012 -0.078) 3.667 1.345 ( 0.300 0.773 0.901) 1.225 1.365 ( -0.063 0.369 2.409) 2.438 1.384 ( 0.228 -0.669 -0.168) 0.726 1.403 ( -0.285 1.303 0.165) 1.344 1.411 ( 0.633 -0.953 0.460) 1.234 1.413 ( 0.010 0.617 0.295) 0.684 1.429 ( 0.204 1.034 1.635) 1.946 1.445 ( 1.271 0.552 1.573) 2.096 1.462 ( -0.377 1.073 0.346) 1.189 1.470 ( -0.768 -0.021 0.945) 1.218 1.485 ( 0.563 -0.921 -0.432) 1.163 1.498 ( -1.099 -1.652 1.523) 2.502 1.509 ( -0.378 -0.777 2.111) 2.281 1.529 ( -1.244 -0.896 0.824) 1.740 1.544 ( 0.456 -1.492 0.568) 1.660 1.566 ( -2.346 0.344 0.931) 2.547 1.598 ( -1.606 -1.790 2.971) 3.822 1.601 ( 1.713 1.825 0.858) 2.646 1.620 ( 0.627 0.600 -0.587) 1.048 1.632 ( 1.468 0.158 -0.988) 1.777 1.662 ( 0.864 -0.697 0.044) 1.111 1.669 ( -1.286 -0.164 -0.714) 1.481 1.693 ( 0.042 -0.855 -0.520) 1.002 1.694 ( -1.915 0.521 0.690) 2.101 1.719 ( -1.087 -1.756 0.619) 2.156 1.726 ( 0.517 0.712 1.466) 1.709 1.744 ( 0.624 -0.474 -0.694) 1.047 1.767 ( -0.627 0.545 -1.006) 1.305 1.788 ( 0.378 -0.030 -0.436) 0.577 1.794 ( -0.174 0.598 -0.767) 0.988 1.847 ( 0.712 -0.688 1.699) 1.966 1.853 ( -1.180 -0.666 2.022) 2.434 1.904 ( 0.605 0.956 3.379) 3.563 1.941 ( 0.142 -0.524 0.121) 0.557 1.955 ( -1.136 -0.195 0.624) 1.311 1.964 ( -1.263 -1.230 -0.344) 1.797 1.996 ( -0.853 -0.552 -0.151) 1.027 2.015 ( 1.692 0.608 0.012) 1.799 2.024 ( -0.380 -0.151 1.809) 1.855 2.059 ( 0.006 0.645 1.913) 2.019 2.076 ( -0.013 0.269 1.474) 1.498 2.097 ( 0.789 -1.126 2.206) 2.599 2.099 ( -0.041 0.552 -0.733) 0.918 2.125 ( 0.935 2.286 -1.374) 2.826 2.141 ( 0.738 -0.457 -0.665) 1.094 2.160 ( -0.124 0.277 -0.524) 0.606 2.180 ( 0.862 0.915 -0.092) 1.261 2.201 ( -0.183 -0.130 -2.396) 2.406 2.287 ( 0.366 0.429 0.027) 0.564 2.296 ( -0.000 0.253 2.461) 2.474 2.305 ( 0.368 -0.888 1.134) 1.486 2.319 ( -0.261 0.390 0.144) 0.491 2.340 ( -0.132 1.381 0.270) 1.413 2.358 ( -0.055 -1.626 -0.756) 1.794 2.365 ( 0.193 -0.611 -0.202) 0.672 2.375 ( -0.509 0.122 -0.962) 1.095 2.384 ( -0.986 -0.866 1.485) 1.982 2.413 ( 0.290 1.010 -0.164) 1.063 2.418 ( 0.729 0.040 -0.775) 1.065 2.436 ( -0.807 0.146 -0.975) 1.274 2.460 ( 0.432 0.536 1.187) 1.372 2.488 ( 0.359 0.234 1.141) 1.219 2.499 ( 1.600 -0.379 1.365) 2.137 2.536 ( -0.230 1.576 0.205) 1.605 2.550 ( -0.455 0.545 -0.526) 0.883 2.558 ( 1.425 0.930 -2.752) 3.235 2.575 ( -0.683 -0.700 -2.079) 2.297 2.589 ( -1.282 -2.137 -1.112) 2.729 2.590 ( 1.156 0.661 -2.031) 2.429 2.648 ( -0.006 0.878 0.328) 0.937 2.663 ( -0.753 -1.398 -0.531) 1.674 2.694 ( -1.155 -1.143 0.055) 1.626 2.699 ( -0.055 0.537 -1.072) 1.200 2.711 ( -0.483 -0.898 -0.923) 1.375 2.904 ( -0.287 -0.322 -0.183) 0.469 2.945 ( -0.032 0.820 0.050) 0.822 2.956 ( 1.305 0.059 -0.153) 1.315 2.971 ( -0.088 0.152 0.369) 0.409 2.985 ( 0.164 0.471 0.698) 0.858 2.994 ( 0.128 0.166 0.040) 0.213 3.003 ( -0.112 -0.261 -0.188) 0.340 3.010 ( -0.379 -0.386 -0.545) 0.768 3.238 ( -0.649 -0.640 0.283) 0.954 3.268 ( 0.181 0.169 0.368) 0.443 3.280 ( -0.458 -0.439 0.540) 0.833 3.318 ( 0.961 0.269 0.477) 1.106 3.323 ( -0.147 0.892 0.391) 0.985 3.332 ( 0.089 -0.079 0.567) 0.580 3.336 ( 0.482 0.046 0.141) 0.505 3.340 ( -0.145 0.097 0.074) 0.190 3.831 ( 0.203 0.216 -0.879) 0.928 3.835 ( 0.341 0.312 -1.260) 1.342 3.836 ( -0.288 -0.302 -0.841) 0.938 3.840 ( -0.198 -0.167 -1.220) 1.247 3.998 ( -0.678 -0.713 -1.270) 1.607 4.036 ( -0.106 0.556 0.071) 0.570 4.038 ( 0.358 -0.135 1.063) 1.130 4.057 ( 0.321 -0.240 -0.663) 0.775 4.060 ( -0.634 -0.318 0.502) 0.869 4.092 ( 0.657 1.175 -1.057) 1.712 4.102 ( 0.215 -0.173 -0.704) 0.756 4.104 ( 0.014 -0.049 0.091) 0.105 4.161 ( -0.047 0.082 1.507) 1.510 4.178 ( -0.363 -0.373 0.267) 0.585 4.184 ( 0.674 0.293 1.240) 1.441 4.193 ( -0.519 -0.047 1.088) 1.206 4.202 ( 0.412 0.370 -0.662) 0.863 4.205 ( 0.205 0.109 -0.052) 0.237 4.226 ( -0.510 -0.583 -0.018) 0.774 4.234 ( -0.250 -0.207 -0.798) 0.861 4.303 ( -0.036 -0.039 1.531) 1.532 4.309 ( 0.145 0.147 1.788) 1.800 4.397 ( -0.375 -0.371 -0.771) 0.934 4.423 ( 0.397 0.396 -0.932) 1.088 4.523 ( 0.604 0.254 -0.827) 1.055 4.525 ( 0.391 0.509 -0.829) 1.048 4.527 ( -0.137 0.223 -0.985) 1.019 4.538 ( 0.275 0.052 -1.036) 1.073 4.539 ( -0.146 -0.142 -1.015) 1.035 4.542 ( -0.215 -0.125 -1.182) 1.208 4.623 ( -0.330 -0.324 -0.387) 0.603 4.635 ( 0.096 0.091 -0.537) 0.553 4.731 ( -0.001 -0.003 0.548) 0.548 4.732 ( 0.025 0.026 0.537) 0.539 4.816 ( -0.029 -0.030 0.163) 0.169 4.819 ( 0.052 0.053 0.154) 0.171 4.950 ( -0.455 -0.136 0.088) 0.482 4.952 ( -0.266 -0.565 0.044) 0.626 4.955 ( -0.075 -0.273 -0.390) 0.482 4.956 ( -0.384 -0.208 -0.394) 0.588 5.071 ( 0.525 0.513 -0.146) 0.748 5.076 ( 0.515 0.531 -0.093) 0.745 5.173 ( 0.007 0.023 -0.573) 0.574 5.184 ( 0.355 0.330 -0.605) 0.775 5.240 ( -0.146 0.059 -0.041) 0.163 5.243 ( -0.186 -0.370 -0.053) 0.418 5.246 ( 0.133 -0.044 -0.374) 0.399 5.249 ( -0.228 -0.064 -0.359) 0.430 5.997 ( -0.075 -0.075 -0.358) 0.373 6.002 ( 0.076 0.076 -0.360) 0.376 6.116 ( -0.052 -0.051 0.232) 0.243 6.120 ( 0.074 0.074 0.244) 0.265 6.653 ( -0.265 -0.276 -0.217) 0.440 6.671 ( 0.091 0.175 -0.174) 0.263 6.685 ( 0.510 0.278 0.182) 0.609 6.694 ( -0.275 0.109 0.315) 0.432 6.694 ( 0.235 0.016 0.146) 0.278 6.702 ( -0.349 0.050 -0.306) 0.467 6.704 ( -0.023 -0.440 -0.271) 0.518 6.715 ( 0.120 0.132 -0.025) 0.180 11.625 ( -0.071 -0.073 -0.900) 0.905 11.673 ( 1.844 1.846 -0.676) 2.695 11.786 ( -0.178 -0.264 -1.309) 1.347 11.806 ( -1.157 -1.051 -0.916) 1.811 11.816 ( -0.313 -0.214 -1.865) 1.903 11.828 ( -0.744 -0.860 -1.592) 1.957 11.997 ( 0.075 0.062 -2.140) 2.142 12.031 ( 1.041 1.051 -1.880) 2.392 12.378 ( -0.186 -0.180 0.033) 0.261 12.390 ( 0.232 0.222 -0.353) 0.477 12.502 ( 0.224 0.258 1.656) 1.691 12.524 ( -1.815 -0.074 0.048) 1.817 12.525 ( -0.188 -1.998 0.132) 2.011 12.606 ( 0.650 0.851 -0.751) 1.308 12.613 ( 0.153 -0.021 -0.655) 0.673 12.636 ( 0.515 0.527 0.204) 0.764 13.197 ( -0.179 -0.159 -0.976) 1.005 13.226 ( 0.915 0.858 -1.184) 1.725 13.262 ( 0.118 0.075 -0.534) 0.552 13.275 ( 0.516 0.655 -1.574) 1.781 13.332 ( -0.170 -0.362 -0.267) 0.481 13.344 ( -1.203 -1.099 -0.328) 1.662 13.359 ( 0.251 0.359 -0.585) 0.731 13.365 ( -0.213 -0.291 -0.378) 0.522 =================== 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 3/13608 10.0 2.612 2.612 4.645 0.000 0.000 0.000 3/13608 20.0 0.723 0.723 1.471 0.000 0.000 0.000 3/13608 30.0 0.403 0.403 0.819 0.000 0.000 0.000 3/13608 40.0 0.280 0.280 0.567 0.000 0.000 0.000 3/13608 50.0 0.216 0.216 0.436 0.000 0.000 0.000 3/13608 60.0 0.176 0.176 0.356 0.000 0.000 0.000 3/13608 70.0 0.149 0.149 0.302 0.000 0.000 0.000 3/13608 80.0 0.129 0.129 0.263 0.000 0.000 0.000 3/13608 90.0 0.115 0.115 0.233 0.000 0.000 0.000 3/13608 100.0 0.103 0.103 0.211 0.000 0.000 0.000 3/13608 110.0 0.093 0.093 0.192 0.000 0.000 0.000 3/13608 120.0 0.086 0.086 0.177 0.000 0.000 0.000 3/13608 130.0 0.079 0.079 0.165 0.000 0.000 0.000 3/13608 140.0 0.073 0.073 0.154 0.000 0.000 0.000 3/13608 150.0 0.069 0.069 0.144 0.000 0.000 0.000 3/13608 160.0 0.064 0.064 0.136 0.000 0.000 0.000 3/13608 170.0 0.061 0.061 0.129 0.000 0.000 0.000 3/13608 180.0 0.057 0.057 0.123 0.000 0.000 0.000 3/13608 190.0 0.054 0.054 0.117 0.000 0.000 0.000 3/13608 200.0 0.052 0.052 0.112 0.000 0.000 0.000 3/13608 210.0 0.049 0.049 0.107 0.000 0.000 0.000 3/13608 220.0 0.047 0.047 0.102 0.000 0.000 0.000 3/13608 230.0 0.045 0.045 0.098 0.000 0.000 0.000 3/13608 240.0 0.043 0.043 0.095 0.000 0.000 0.000 3/13608 250.0 0.042 0.042 0.091 0.000 0.000 0.000 3/13608 260.0 0.040 0.040 0.088 0.000 0.000 0.000 3/13608 270.0 0.039 0.039 0.085 0.000 0.000 0.000 3/13608 280.0 0.037 0.037 0.082 0.000 0.000 0.000 3/13608 290.0 0.036 0.036 0.079 0.000 0.000 0.000 3/13608 300.0 0.035 0.035 0.077 0.000 0.000 0.000 3/13608 310.0 0.034 0.034 0.075 0.000 0.000 0.000 3/13608 320.0 0.033 0.033 0.073 0.000 0.000 0.000 3/13608 330.0 0.032 0.032 0.070 0.000 0.000 0.000 3/13608 340.0 0.031 0.031 0.068 0.000 0.000 0.000 3/13608 350.0 0.030 0.030 0.067 0.000 0.000 0.000 3/13608 360.0 0.029 0.029 0.065 0.000 0.000 0.000 3/13608 370.0 0.028 0.028 0.063 0.000 0.000 0.000 3/13608 380.0 0.028 0.028 0.062 0.000 0.000 0.000 3/13608 390.0 0.027 0.027 0.060 0.000 0.000 0.000 3/13608 400.0 0.026 0.026 0.059 0.000 0.000 0.000 3/13608 410.0 0.026 0.026 0.057 0.000 0.000 0.000 3/13608 420.0 0.025 0.025 0.056 0.000 0.000 0.000 3/13608 430.0 0.024 0.024 0.055 0.000 0.000 0.000 3/13608 440.0 0.024 0.024 0.054 0.000 0.000 0.000 3/13608 450.0 0.023 0.023 0.052 0.000 0.000 0.000 3/13608 460.0 0.023 0.023 0.051 0.000 0.000 0.000 3/13608 470.0 0.022 0.022 0.050 0.000 0.000 0.000 3/13608 480.0 0.022 0.022 0.049 0.000 0.000 0.000 3/13608 490.0 0.022 0.022 0.048 0.000 0.000 0.000 3/13608 500.0 0.021 0.021 0.047 0.000 0.000 0.000 3/13608 510.0 0.021 0.021 0.047 0.000 0.000 0.000 3/13608 520.0 0.020 0.020 0.046 0.000 0.000 0.000 3/13608 530.0 0.020 0.020 0.045 0.000 0.000 0.000 3/13608 540.0 0.020 0.020 0.044 0.000 0.000 0.000 3/13608 550.0 0.019 0.019 0.043 0.000 0.000 0.000 3/13608 560.0 0.019 0.019 0.043 0.000 0.000 0.000 3/13608 570.0 0.019 0.019 0.042 0.000 0.000 0.000 3/13608 580.0 0.018 0.018 0.041 0.000 0.000 0.000 3/13608 590.0 0.018 0.018 0.040 0.000 0.000 0.000 3/13608 600.0 0.018 0.018 0.040 0.000 0.000 0.000 3/13608 610.0 0.017 0.017 0.039 0.000 0.000 0.000 3/13608 620.0 0.017 0.017 0.039 0.000 0.000 0.000 3/13608 630.0 0.017 0.017 0.038 0.000 0.000 0.000 3/13608 640.0 0.017 0.017 0.037 0.000 0.000 0.000 3/13608 650.0 0.016 0.016 0.037 0.000 0.000 0.000 3/13608 660.0 0.016 0.016 0.036 0.000 0.000 0.000 3/13608 670.0 0.016 0.016 0.036 0.000 0.000 0.000 3/13608 680.0 0.016 0.016 0.035 0.000 0.000 0.000 3/13608 690.0 0.015 0.015 0.035 0.000 0.000 0.000 3/13608 700.0 0.015 0.015 0.034 0.000 0.000 0.000 3/13608 710.0 0.015 0.015 0.034 0.000 0.000 0.000 3/13608 720.0 0.015 0.015 0.033 0.000 0.000 0.000 3/13608 730.0 0.014 0.014 0.033 0.000 0.000 0.000 3/13608 740.0 0.014 0.014 0.032 0.000 0.000 0.000 3/13608 750.0 0.014 0.014 0.032 0.000 0.000 0.000 3/13608 760.0 0.014 0.014 0.032 0.000 0.000 0.000 3/13608 770.0 0.014 0.014 0.031 0.000 0.000 0.000 3/13608 780.0 0.014 0.014 0.031 0.000 0.000 0.000 3/13608 790.0 0.013 0.013 0.030 0.000 0.000 0.000 3/13608 800.0 0.013 0.013 0.030 0.000 0.000 0.000 3/13608 810.0 0.013 0.013 0.030 0.000 0.000 0.000 3/13608 820.0 0.013 0.013 0.029 0.000 0.000 0.000 3/13608 830.0 0.013 0.013 0.029 0.000 0.000 0.000 3/13608 840.0 0.013 0.013 0.029 0.000 0.000 0.000 3/13608 850.0 0.012 0.012 0.028 0.000 0.000 0.000 3/13608 860.0 0.012 0.012 0.028 0.000 0.000 0.000 3/13608 870.0 0.012 0.012 0.028 0.000 0.000 0.000 3/13608 880.0 0.012 0.012 0.027 0.000 0.000 0.000 3/13608 890.0 0.012 0.012 0.027 0.000 0.000 0.000 3/13608 900.0 0.012 0.012 0.027 0.000 0.000 0.000 3/13608 910.0 0.012 0.012 0.026 0.000 0.000 0.000 3/13608 920.0 0.012 0.012 0.026 0.000 0.000 0.000 3/13608 930.0 0.011 0.011 0.026 0.000 0.000 0.000 3/13608 940.0 0.011 0.011 0.026 0.000 0.000 0.000 3/13608 950.0 0.011 0.011 0.025 0.000 0.000 0.000 3/13608 960.0 0.011 0.011 0.025 0.000 0.000 0.000 3/13608 970.0 0.011 0.011 0.025 0.000 0.000 0.000 3/13608 980.0 0.011 0.011 0.025 0.000 0.000 0.000 3/13608 990.0 0.011 0.011 0.024 0.000 0.000 0.000 3/13608 1000.0 0.011 0.011 0.024 0.000 0.000 0.000 3/13608 Thermal conductivity related properties were written into "kappa-m337.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:40:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|