----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:52:33]------------------------- 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: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.343776310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.153359989999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.880367139999999 Atomic positions (fractional): *1 N 0.78734172586284 0.82218779574780 0.22841108112464 14.007 2 N 0.28734172586284 0.67781220425220 0.77158891887536 14.007 3 N 0.71265827413716 0.17781220425220 0.72841108112464 14.007 4 N 0.21265827413716 0.32218779574780 0.27158891887536 14.007 5 N 0.21265827413716 0.17781220425220 0.77158891887536 14.007 6 N 0.71265827413716 0.32218779574780 0.22841108112464 14.007 7 N 0.28734172586284 0.82218779574780 0.27158891887536 14.007 8 N 0.78734172586284 0.67781220425220 0.72841108112464 14.007 *9 N 0.81078123485108 0.53463212110543 0.49500755017540 14.007 10 N 0.31078123485108 0.96536787889457 0.50499244982460 14.007 11 N 0.68921876514892 0.46536787889457 0.99500755017540 14.007 12 N 0.18921876514892 0.03463212110543 0.00499244982460 14.007 13 N 0.18921876514892 0.46536787889457 0.50499244982460 14.007 14 N 0.68921876514892 0.03463212110543 0.49500755017540 14.007 15 N 0.31078123485108 0.53463212110543 0.00499244982460 14.007 *16 N 0.61961582105854 0.78170432077534 0.99444671307683 14.007 *17 N 0.56912181009342 0.98521428212305 0.15303516101019 14.007 18 N 0.06912181009342 0.51478571787695 0.84696483898981 14.007 19 N 0.93087818990658 0.01478571787695 0.65303516101019 14.007 20 N 0.43087818990658 0.48521428212305 0.34696483898981 14.007 21 N 0.43087818990658 0.01478571787695 0.84696483898981 14.007 22 N 0.93087818990658 0.48521428212305 0.15303516101019 14.007 23 N 0.06912181009342 0.98521428212305 0.34696483898981 14.007 24 N 0.56912181009342 0.51478571787695 0.65303516101019 14.007 25 N 0.61961582105854 0.71829567922466 0.49444671307683 14.007 26 N 0.11961582105854 0.78170432077534 0.50555328692317 14.007 27 N 0.88038417894146 0.28170432077534 0.99444671307683 14.007 28 N 0.38038417894146 0.21829567922466 0.00555328692317 14.007 29 N 0.38038417894146 0.28170432077534 0.50555328692317 14.007 30 N 0.88038417894146 0.21829567922466 0.49444671307683 14.007 31 N 0.11961582105854 0.71829567922466 0.00555328692317 14.007 32 N 0.81078123485108 0.96536787889457 0.99500755017540 14.007 *33 Ba 0.87238779537460 0.64437241231078 0.97165127758426 137.327 34 Ba 0.37238779537460 0.85562758768922 0.02834872241574 137.327 35 Ba 0.62761220462540 0.35562758768922 0.47165127758426 137.327 36 Ba 0.12761220462540 0.14437241231078 0.52834872241574 137.327 37 Ba 0.12761220462540 0.35562758768922 0.02834872241574 137.327 38 Ba 0.62761220462540 0.14437241231078 0.97165127758426 137.327 39 Ba 0.37238779537460 0.64437241231078 0.52834872241574 137.327 40 Ba 0.87238779537460 0.85562758768922 0.47165127758426 137.327 *41 Ba 0.69752185410257 0.61754568342897 0.27969534782439 137.327 42 Ba 0.19752185410257 0.88245431657103 0.72030465217561 137.327 43 Ba 0.80247814589743 0.38245431657103 0.77969534782439 137.327 44 Ba 0.30247814589743 0.11754568342897 0.22030465217561 137.327 45 Ba 0.30247814589743 0.38245431657103 0.72030465217561 137.327 46 Ba 0.80247814589743 0.11754568342897 0.27969534782439 137.327 47 Ba 0.19752185410257 0.61754568342897 0.22030465217561 137.327 48 Ba 0.69752185410257 0.88245431657103 0.77969534782439 137.327 *49 Ba 0.53039585327694 0.60561423790488 0.87430495419836 137.327 50 Ba 0.03039585327694 0.60561423790488 0.62569504580164 137.327 51 Ba 0.96960414672306 0.10561423790488 0.87430495419836 137.327 52 Ba 0.46960414672306 0.39438576209512 0.12569504580164 137.327 53 Ba 0.46960414672306 0.10561423790488 0.62569504580164 137.327 54 Ba 0.96960414672306 0.39438576209512 0.37430495419836 137.327 55 Ba 0.03039585327694 0.89438576209512 0.12569504580164 137.327 56 Ba 0.53039585327694 0.89438576209512 0.37430495419836 137.327 *57 W 0.69637252606252 0.61327089404751 0.59642231636027 183.840 58 W 0.19637252606252 0.88672910595249 0.40357768363973 183.840 59 W 0.80362747393748 0.38672910595249 0.09642231636027 183.840 60 W 0.30362747393748 0.11327089404750 0.90357768363973 183.840 61 W 0.30362747393748 0.38672910595249 0.40357768363973 183.840 62 W 0.80362747393748 0.11327089404750 0.59642231636027 183.840 63 W 0.19637252606252 0.61327089404751 0.90357768363973 183.840 64 W 0.69637252606252 0.88672910595249 0.09642231636027 183.840 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.343776310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.153359989999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.880367139999999 Atomic positions (fractional): *1 N 0.78734172586284 0.82218779574780 0.22841108112464 14.007 > 1 2 N 0.28734172586284 0.67781220425220 0.77158891887536 14.007 > 2 3 N 0.71265827413716 0.17781220425220 0.72841108112464 14.007 > 3 4 N 0.21265827413716 0.32218779574780 0.27158891887536 14.007 > 4 5 N 0.21265827413716 0.17781220425220 0.77158891887536 14.007 > 5 6 N 0.71265827413716 0.32218779574780 0.22841108112464 14.007 > 6 7 N 0.28734172586284 0.82218779574780 0.27158891887536 14.007 > 7 8 N 0.78734172586284 0.67781220425220 0.72841108112464 14.007 > 8 *9 N 0.81078123485108 0.53463212110543 0.49500755017540 14.007 > 9 10 N 0.31078123485108 0.96536787889457 0.50499244982460 14.007 > 10 11 N 0.68921876514892 0.46536787889457 0.99500755017540 14.007 > 11 12 N 0.18921876514892 0.03463212110543 0.00499244982460 14.007 > 12 13 N 0.18921876514892 0.46536787889457 0.50499244982460 14.007 > 13 14 N 0.68921876514892 0.03463212110543 0.49500755017540 14.007 > 14 15 N 0.31078123485108 0.53463212110543 0.00499244982460 14.007 > 15 *16 N 0.61961582105854 0.78170432077534 0.99444671307683 14.007 > 16 *17 N 0.56912181009342 0.98521428212305 0.15303516101019 14.007 > 17 18 N 0.06912181009342 0.51478571787695 0.84696483898981 14.007 > 18 19 N 0.93087818990658 0.01478571787695 0.65303516101019 14.007 > 19 20 N 0.43087818990658 0.48521428212305 0.34696483898981 14.007 > 20 21 N 0.43087818990658 0.01478571787695 0.84696483898981 14.007 > 21 22 N 0.93087818990658 0.48521428212305 0.15303516101019 14.007 > 22 23 N 0.06912181009342 0.98521428212305 0.34696483898981 14.007 > 23 24 N 0.56912181009342 0.51478571787695 0.65303516101019 14.007 > 24 25 N 0.61961582105854 0.71829567922466 0.49444671307683 14.007 > 25 26 N 0.11961582105854 0.78170432077534 0.50555328692317 14.007 > 26 27 N 0.88038417894146 0.28170432077534 0.99444671307683 14.007 > 27 28 N 0.38038417894146 0.21829567922466 0.00555328692317 14.007 > 28 29 N 0.38038417894146 0.28170432077534 0.50555328692317 14.007 > 29 30 N 0.88038417894146 0.21829567922466 0.49444671307683 14.007 > 30 31 N 0.11961582105854 0.71829567922466 0.00555328692317 14.007 > 31 32 N 0.81078123485108 0.96536787889457 0.99500755017540 14.007 > 32 *33 Ba 0.87238779537460 0.64437241231078 0.97165127758426 137.327 > 33 34 Ba 0.37238779537460 0.85562758768922 0.02834872241574 137.327 > 34 35 Ba 0.62761220462540 0.35562758768922 0.47165127758426 137.327 > 35 36 Ba 0.12761220462540 0.14437241231078 0.52834872241574 137.327 > 36 37 Ba 0.12761220462540 0.35562758768922 0.02834872241574 137.327 > 37 38 Ba 0.62761220462540 0.14437241231078 0.97165127758426 137.327 > 38 39 Ba 0.37238779537460 0.64437241231078 0.52834872241574 137.327 > 39 40 Ba 0.87238779537460 0.85562758768922 0.47165127758426 137.327 > 40 *41 Ba 0.69752185410257 0.61754568342897 0.27969534782439 137.327 > 41 42 Ba 0.19752185410257 0.88245431657103 0.72030465217561 137.327 > 42 43 Ba 0.80247814589743 0.38245431657103 0.77969534782439 137.327 > 43 44 Ba 0.30247814589743 0.11754568342897 0.22030465217561 137.327 > 44 45 Ba 0.30247814589743 0.38245431657103 0.72030465217561 137.327 > 45 46 Ba 0.80247814589743 0.11754568342897 0.27969534782439 137.327 > 46 47 Ba 0.19752185410257 0.61754568342897 0.22030465217561 137.327 > 47 48 Ba 0.69752185410257 0.88245431657103 0.77969534782439 137.327 > 48 *49 Ba 0.53039585327694 0.60561423790488 0.87430495419836 137.327 > 49 50 Ba 0.03039585327694 0.60561423790488 0.62569504580164 137.327 > 50 51 Ba 0.96960414672306 0.10561423790488 0.87430495419836 137.327 > 51 52 Ba 0.46960414672306 0.39438576209512 0.12569504580164 137.327 > 52 53 Ba 0.46960414672306 0.10561423790488 0.62569504580164 137.327 > 53 54 Ba 0.96960414672306 0.39438576209512 0.37430495419836 137.327 > 54 55 Ba 0.03039585327694 0.89438576209512 0.12569504580164 137.327 > 55 56 Ba 0.53039585327694 0.89438576209512 0.37430495419836 137.327 > 56 *57 W 0.69637252606252 0.61327089404751 0.59642231636027 183.840 > 57 58 W 0.19637252606252 0.88672910595249 0.40357768363973 183.840 > 58 59 W 0.80362747393748 0.38672910595249 0.09642231636027 183.840 > 59 60 W 0.30362747393748 0.11327089404750 0.90357768363973 183.840 > 60 61 W 0.30362747393748 0.38672910595249 0.40357768363973 183.840 > 61 62 W 0.80362747393748 0.11327089404750 0.59642231636027 183.840 > 62 63 W 0.19637252606252 0.61327089404751 0.90357768363973 183.840 > 63 64 W 0.69637252606252 0.88672910595249 0.09642231636027 183.840 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.687552620000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.153359989999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.880367139999999 Atomic positions (fractional): *1 N 0.39367086293142 0.82218779574780 0.22841108112464 14.007 > 1 2 N 0.89367086293142 0.82218779574780 0.22841108112464 14.007 > 1 3 N 0.14367086293142 0.67781220425220 0.77158891887536 14.007 > 2 4 N 0.64367086293142 0.67781220425220 0.77158891887536 14.007 > 2 5 N 0.35632913706858 0.17781220425220 0.72841108112464 14.007 > 3 6 N 0.85632913706858 0.17781220425220 0.72841108112464 14.007 > 3 7 N 0.10632913706858 0.32218779574780 0.27158891887536 14.007 > 4 8 N 0.60632913706858 0.32218779574780 0.27158891887536 14.007 > 4 9 N 0.10632913706858 0.17781220425220 0.77158891887536 14.007 > 5 10 N 0.60632913706858 0.17781220425220 0.77158891887536 14.007 > 5 11 N 0.35632913706858 0.32218779574780 0.22841108112464 14.007 > 6 12 N 0.85632913706858 0.32218779574780 0.22841108112464 14.007 > 6 13 N 0.14367086293142 0.82218779574780 0.27158891887536 14.007 > 7 14 N 0.64367086293142 0.82218779574780 0.27158891887536 14.007 > 7 15 N 0.39367086293142 0.67781220425220 0.72841108112464 14.007 > 8 16 N 0.89367086293142 0.67781220425220 0.72841108112464 14.007 > 8 *17 N 0.40539061742554 0.53463212110543 0.49500755017540 14.007 > 9 18 N 0.90539061742554 0.53463212110543 0.49500755017540 14.007 > 9 19 N 0.15539061742554 0.96536787889457 0.50499244982460 14.007 > 10 20 N 0.65539061742554 0.96536787889457 0.50499244982460 14.007 > 10 21 N 0.34460938257446 0.46536787889457 0.99500755017540 14.007 > 11 22 N 0.84460938257446 0.46536787889457 0.99500755017540 14.007 > 11 23 N 0.09460938257446 0.03463212110543 0.00499244982460 14.007 > 12 24 N 0.59460938257446 0.03463212110543 0.00499244982460 14.007 > 12 25 N 0.09460938257446 0.46536787889457 0.50499244982460 14.007 > 13 26 N 0.59460938257446 0.46536787889457 0.50499244982460 14.007 > 13 27 N 0.34460938257446 0.03463212110543 0.49500755017540 14.007 > 14 28 N 0.84460938257446 0.03463212110543 0.49500755017540 14.007 > 14 29 N 0.15539061742554 0.53463212110543 0.00499244982460 14.007 > 15 30 N 0.65539061742554 0.53463212110543 0.00499244982460 14.007 > 15 *31 N 0.30980791052927 0.78170432077534 0.99444671307683 14.007 > 16 32 N 0.80980791052927 0.78170432077534 0.99444671307683 14.007 > 16 *33 N 0.28456090504671 0.98521428212305 0.15303516101019 14.007 > 17 34 N 0.78456090504671 0.98521428212305 0.15303516101019 14.007 > 17 35 N 0.03456090504671 0.51478571787695 0.84696483898981 14.007 > 18 36 N 0.53456090504671 0.51478571787695 0.84696483898981 14.007 > 18 37 N 0.46543909495329 0.01478571787695 0.65303516101019 14.007 > 19 38 N 0.96543909495329 0.01478571787695 0.65303516101019 14.007 > 19 39 N 0.21543909495329 0.48521428212305 0.34696483898981 14.007 > 20 40 N 0.71543909495329 0.48521428212305 0.34696483898981 14.007 > 20 41 N 0.21543909495329 0.01478571787695 0.84696483898981 14.007 > 21 42 N 0.71543909495329 0.01478571787695 0.84696483898981 14.007 > 21 43 N 0.46543909495329 0.48521428212305 0.15303516101019 14.007 > 22 44 N 0.96543909495329 0.48521428212305 0.15303516101019 14.007 > 22 45 N 0.03456090504671 0.98521428212305 0.34696483898981 14.007 > 23 46 N 0.53456090504671 0.98521428212305 0.34696483898981 14.007 > 23 47 N 0.28456090504671 0.51478571787695 0.65303516101019 14.007 > 24 48 N 0.78456090504671 0.51478571787695 0.65303516101019 14.007 > 24 49 N 0.30980791052927 0.71829567922466 0.49444671307683 14.007 > 25 50 N 0.80980791052927 0.71829567922466 0.49444671307683 14.007 > 25 51 N 0.05980791052927 0.78170432077534 0.50555328692317 14.007 > 26 52 N 0.55980791052927 0.78170432077534 0.50555328692317 14.007 > 26 53 N 0.44019208947073 0.28170432077534 0.99444671307683 14.007 > 27 54 N 0.94019208947073 0.28170432077534 0.99444671307683 14.007 > 27 55 N 0.19019208947073 0.21829567922466 0.00555328692317 14.007 > 28 56 N 0.69019208947073 0.21829567922466 0.00555328692317 14.007 > 28 57 N 0.19019208947073 0.28170432077534 0.50555328692317 14.007 > 29 58 N 0.69019208947073 0.28170432077534 0.50555328692317 14.007 > 29 59 N 0.44019208947073 0.21829567922466 0.49444671307683 14.007 > 30 60 N 0.94019208947073 0.21829567922466 0.49444671307683 14.007 > 30 61 N 0.05980791052927 0.71829567922466 0.00555328692317 14.007 > 31 62 N 0.55980791052927 0.71829567922466 0.00555328692317 14.007 > 31 63 N 0.40539061742554 0.96536787889457 0.99500755017540 14.007 > 32 64 N 0.90539061742554 0.96536787889457 0.99500755017540 14.007 > 32 *65 Ba 0.43619389768730 0.64437241231078 0.97165127758426 137.327 > 33 66 Ba 0.93619389768730 0.64437241231078 0.97165127758426 137.327 > 33 67 Ba 0.18619389768730 0.85562758768922 0.02834872241574 137.327 > 34 68 Ba 0.68619389768730 0.85562758768922 0.02834872241574 137.327 > 34 69 Ba 0.31380610231270 0.35562758768922 0.47165127758426 137.327 > 35 70 Ba 0.81380610231270 0.35562758768922 0.47165127758426 137.327 > 35 71 Ba 0.06380610231270 0.14437241231078 0.52834872241574 137.327 > 36 72 Ba 0.56380610231270 0.14437241231078 0.52834872241574 137.327 > 36 73 Ba 0.06380610231270 0.35562758768922 0.02834872241574 137.327 > 37 74 Ba 0.56380610231270 0.35562758768922 0.02834872241574 137.327 > 37 75 Ba 0.31380610231270 0.14437241231078 0.97165127758426 137.327 > 38 76 Ba 0.81380610231270 0.14437241231078 0.97165127758426 137.327 > 38 77 Ba 0.18619389768730 0.64437241231078 0.52834872241574 137.327 > 39 78 Ba 0.68619389768730 0.64437241231078 0.52834872241574 137.327 > 39 79 Ba 0.43619389768730 0.85562758768922 0.47165127758426 137.327 > 40 80 Ba 0.93619389768730 0.85562758768922 0.47165127758426 137.327 > 40 *81 Ba 0.34876092705129 0.61754568342897 0.27969534782439 137.327 > 41 82 Ba 0.84876092705129 0.61754568342897 0.27969534782439 137.327 > 41 83 Ba 0.09876092705129 0.88245431657103 0.72030465217561 137.327 > 42 84 Ba 0.59876092705129 0.88245431657103 0.72030465217561 137.327 > 42 85 Ba 0.40123907294871 0.38245431657103 0.77969534782439 137.327 > 43 86 Ba 0.90123907294871 0.38245431657103 0.77969534782439 137.327 > 43 87 Ba 0.15123907294871 0.11754568342897 0.22030465217561 137.327 > 44 88 Ba 0.65123907294871 0.11754568342897 0.22030465217561 137.327 > 44 89 Ba 0.15123907294871 0.38245431657103 0.72030465217561 137.327 > 45 90 Ba 0.65123907294871 0.38245431657103 0.72030465217561 137.327 > 45 91 Ba 0.40123907294871 0.11754568342897 0.27969534782439 137.327 > 46 92 Ba 0.90123907294871 0.11754568342897 0.27969534782439 137.327 > 46 93 Ba 0.09876092705129 0.61754568342897 0.22030465217561 137.327 > 47 94 Ba 0.59876092705129 0.61754568342897 0.22030465217561 137.327 > 47 95 Ba 0.34876092705129 0.88245431657103 0.77969534782439 137.327 > 48 96 Ba 0.84876092705129 0.88245431657103 0.77969534782439 137.327 > 48 *97 Ba 0.26519792663847 0.60561423790488 0.87430495419836 137.327 > 49 98 Ba 0.76519792663847 0.60561423790488 0.87430495419836 137.327 > 49 99 Ba 0.01519792663847 0.60561423790488 0.62569504580164 137.327 > 50 100 Ba 0.51519792663847 0.60561423790488 0.62569504580164 137.327 > 50 101 Ba 0.48480207336153 0.10561423790488 0.87430495419836 137.327 > 51 102 Ba 0.98480207336153 0.10561423790488 0.87430495419836 137.327 > 51 103 Ba 0.23480207336153 0.39438576209512 0.12569504580164 137.327 > 52 104 Ba 0.73480207336153 0.39438576209512 0.12569504580164 137.327 > 52 105 Ba 0.23480207336153 0.10561423790488 0.62569504580164 137.327 > 53 106 Ba 0.73480207336153 0.10561423790488 0.62569504580164 137.327 > 53 107 Ba 0.48480207336153 0.39438576209512 0.37430495419836 137.327 > 54 108 Ba 0.98480207336153 0.39438576209512 0.37430495419836 137.327 > 54 109 Ba 0.01519792663847 0.89438576209512 0.12569504580164 137.327 > 55 110 Ba 0.51519792663847 0.89438576209512 0.12569504580164 137.327 > 55 111 Ba 0.26519792663847 0.89438576209512 0.37430495419836 137.327 > 56 112 Ba 0.76519792663847 0.89438576209512 0.37430495419836 137.327 > 56 *113 W 0.34818626303126 0.61327089404751 0.59642231636027 183.840 > 57 114 W 0.84818626303126 0.61327089404751 0.59642231636027 183.840 > 57 115 W 0.09818626303126 0.88672910595249 0.40357768363973 183.840 > 58 116 W 0.59818626303126 0.88672910595249 0.40357768363973 183.840 > 58 117 W 0.40181373696874 0.38672910595249 0.09642231636027 183.840 > 59 118 W 0.90181373696874 0.38672910595249 0.09642231636027 183.840 > 59 119 W 0.15181373696874 0.11327089404750 0.90357768363973 183.840 > 60 120 W 0.65181373696874 0.11327089404750 0.90357768363973 183.840 > 60 121 W 0.15181373696874 0.38672910595249 0.40357768363973 183.840 > 61 122 W 0.65181373696874 0.38672910595249 0.40357768363973 183.840 > 61 123 W 0.40181373696874 0.11327089404750 0.59642231636027 183.840 > 62 124 W 0.90181373696874 0.11327089404750 0.59642231636027 183.840 > 62 125 W 0.09818626303126 0.61327089404751 0.90357768363973 183.840 > 63 126 W 0.59818626303126 0.61327089404751 0.90357768363973 183.840 > 63 127 W 0.34818626303126 0.88672910595249 0.09642231636027 183.840 > 64 128 W 0.84818626303126 0.88672910595249 0.09642231636027 183.840 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5667007 0.0000000 0.0000000 0.0000000 5.6380156 0.0000000 0.0000000 0.0000000 5.9852253 -------------------------- Born effective charges -------------------------- 1 N -2.2945287 0.1512543 -0.8636963 0.1232986 -2.3227958 0.8649001 -0.7769910 1.0118486 -3.3886258 2 N -2.2945287 -0.1512543 0.8636963 -0.1232986 -2.3227958 0.8649001 0.7769910 1.0118486 -3.3886258 3 N -2.2945287 0.1512543 0.8636963 0.1232986 -2.3227958 -0.8649001 0.7769910 -1.0118486 -3.3886258 4 N -2.2945287 -0.1512543 -0.8636963 -0.1232986 -2.3227958 -0.8649001 -0.7769910 -1.0118486 -3.3886258 5 N -2.2945287 0.1512543 -0.8636963 0.1232986 -2.3227958 0.8649001 -0.7769910 1.0118486 -3.3886258 6 N -2.2945287 -0.1512543 0.8636963 -0.1232986 -2.3227958 0.8649001 0.7769910 1.0118486 -3.3886258 7 N -2.2945287 0.1512543 0.8636963 0.1232986 -2.3227958 -0.8649001 0.7769910 -1.0118486 -3.3886258 8 N -2.2945287 -0.1512543 -0.8636963 -0.1232986 -2.3227958 -0.8649001 -0.7769910 -1.0118486 -3.3886258 9 N -2.7530348 0.8015334 0.6994671 0.8965497 -2.2089951 -0.9189841 0.6969187 -0.9173225 -2.6180200 10 N -2.7530348 -0.8015334 -0.6994671 -0.8965497 -2.2089951 -0.9189841 -0.6969187 -0.9173225 -2.6180200 11 N -2.7530348 0.8015334 -0.6994671 0.8965497 -2.2089951 0.9189841 -0.6969187 0.9173225 -2.6180200 12 N -2.7530348 -0.8015334 0.6994671 -0.8965497 -2.2089951 0.9189841 0.6969187 0.9173225 -2.6180200 13 N -2.7530348 0.8015334 0.6994671 0.8965497 -2.2089951 -0.9189841 0.6969187 -0.9173225 -2.6180200 14 N -2.7530348 -0.8015334 -0.6994671 -0.8965497 -2.2089951 -0.9189841 -0.6969187 -0.9173225 -2.6180200 15 N -2.7530348 0.8015334 -0.6994671 0.8965497 -2.2089951 0.9189841 -0.6969187 0.9173225 -2.6180200 16 N -2.2397791 -0.5960581 -0.5915940 -0.6398373 -2.8820160 -1.1546329 -0.6258827 -1.3545127 -2.6092675 17 N -2.8027043 0.7694722 0.4130162 0.9689440 -2.4152608 -0.0622814 0.7119606 -0.2093757 -2.3214806 18 N -2.8027043 -0.7694722 -0.4130162 -0.9689440 -2.4152608 -0.0622814 -0.7119606 -0.2093757 -2.3214806 19 N -2.8027043 0.7694722 -0.4130162 0.9689440 -2.4152608 0.0622814 -0.7119606 0.2093757 -2.3214806 20 N -2.8027043 -0.7694722 0.4130162 -0.9689440 -2.4152608 0.0622814 0.7119606 0.2093757 -2.3214806 21 N -2.8027043 0.7694722 0.4130162 0.9689440 -2.4152608 -0.0622814 0.7119606 -0.2093757 -2.3214806 22 N -2.8027043 -0.7694722 -0.4130162 -0.9689440 -2.4152608 -0.0622814 -0.7119606 -0.2093757 -2.3214806 23 N -2.8027043 0.7694722 -0.4130162 0.9689440 -2.4152608 0.0622814 -0.7119606 0.2093757 -2.3214806 24 N -2.8027043 -0.7694722 0.4130162 -0.9689440 -2.4152608 0.0622814 0.7119606 0.2093757 -2.3214806 25 N -2.2397791 0.5960581 -0.5915940 0.6398373 -2.8820160 1.1546329 -0.6258827 1.3545127 -2.6092675 26 N -2.2397791 -0.5960581 0.5915940 -0.6398373 -2.8820160 1.1546329 0.6258827 1.3545127 -2.6092675 27 N -2.2397791 0.5960581 0.5915940 0.6398373 -2.8820160 -1.1546329 0.6258827 -1.3545127 -2.6092675 28 N -2.2397791 -0.5960581 -0.5915940 -0.6398373 -2.8820160 -1.1546329 -0.6258827 -1.3545127 -2.6092675 29 N -2.2397791 0.5960581 -0.5915940 0.6398373 -2.8820160 1.1546329 -0.6258827 1.3545127 -2.6092675 30 N -2.2397791 -0.5960581 0.5915940 -0.6398373 -2.8820160 1.1546329 0.6258827 1.3545127 -2.6092675 31 N -2.2397791 0.5960581 0.5915940 0.6398373 -2.8820160 -1.1546329 0.6258827 -1.3545127 -2.6092675 32 N -2.7530348 -0.8015334 0.6994671 -0.8965497 -2.2089951 0.9189841 0.6969187 0.9173225 -2.6180200 33 Ba 2.9020640 -0.1523891 -0.0814029 -0.2273254 2.4000530 -0.2702442 -0.0876703 -0.2024864 2.3367582 34 Ba 2.9020640 0.1523891 0.0814029 0.2273254 2.4000530 -0.2702442 0.0876703 -0.2024864 2.3367582 35 Ba 2.9020640 -0.1523891 0.0814029 -0.2273254 2.4000530 0.2702442 0.0876703 0.2024864 2.3367582 36 Ba 2.9020640 0.1523891 -0.0814029 0.2273254 2.4000530 0.2702442 -0.0876703 0.2024864 2.3367582 37 Ba 2.9020640 -0.1523891 -0.0814029 -0.2273254 2.4000530 -0.2702442 -0.0876703 -0.2024864 2.3367582 38 Ba 2.9020640 0.1523891 0.0814029 0.2273254 2.4000530 -0.2702442 0.0876703 -0.2024864 2.3367582 39 Ba 2.9020640 -0.1523891 0.0814029 -0.2273254 2.4000530 0.2702442 0.0876703 0.2024864 2.3367582 40 Ba 2.9020640 0.1523891 -0.0814029 0.2273254 2.4000530 0.2702442 -0.0876703 0.2024864 2.3367582 41 Ba 1.7677288 0.1108313 -0.3641449 0.2181052 3.0281436 -0.0859064 -0.4665210 -0.1336085 3.2463459 42 Ba 1.7677288 -0.1108313 0.3641449 -0.2181052 3.0281436 -0.0859064 0.4665210 -0.1336085 3.2463459 43 Ba 1.7677288 0.1108313 0.3641449 0.2181052 3.0281436 0.0859064 0.4665210 0.1336085 3.2463459 44 Ba 1.7677288 -0.1108313 -0.3641449 -0.2181052 3.0281436 0.0859064 -0.4665210 0.1336085 3.2463459 45 Ba 1.7677288 0.1108313 -0.3641449 0.2181052 3.0281436 -0.0859064 -0.4665210 -0.1336085 3.2463459 46 Ba 1.7677288 -0.1108313 0.3641449 -0.2181052 3.0281436 -0.0859064 0.4665210 -0.1336085 3.2463459 47 Ba 1.7677288 0.1108313 0.3641449 0.2181052 3.0281436 0.0859064 0.4665210 0.1336085 3.2463459 48 Ba 1.7677288 -0.1108313 -0.3641449 -0.2181052 3.0281436 0.0859064 -0.4665210 0.1336085 3.2463459 49 Ba 3.1144946 -0.2464713 0.0199230 -0.2193762 2.2512930 0.1840900 0.0467031 0.2680275 2.6643283 50 Ba 3.1144946 -0.2464713 -0.0199230 -0.2193762 2.2512930 -0.1840900 -0.0467031 -0.2680275 2.6643283 51 Ba 3.1144946 0.2464713 -0.0199230 0.2193762 2.2512930 0.1840900 -0.0467031 0.2680275 2.6643283 52 Ba 3.1144946 -0.2464713 0.0199230 -0.2193762 2.2512930 0.1840900 0.0467031 0.2680275 2.6643283 53 Ba 3.1144946 0.2464713 0.0199230 0.2193762 2.2512930 -0.1840900 0.0467031 -0.2680275 2.6643283 54 Ba 3.1144946 -0.2464713 -0.0199230 -0.2193762 2.2512930 -0.1840900 -0.0467031 -0.2680275 2.6643283 55 Ba 3.1144946 0.2464713 -0.0199230 0.2193762 2.2512930 0.1840900 -0.0467031 0.2680275 2.6643283 56 Ba 3.1144946 0.2464713 0.0199230 0.2193762 2.2512930 -0.1840900 0.0467031 -0.2680275 2.6643283 57 W 2.3057596 0.0375565 0.2950805 0.1433847 2.1495781 0.1298223 0.1029509 -0.2371133 2.6899615 58 W 2.3057596 -0.0375565 -0.2950805 -0.1433847 2.1495781 0.1298223 -0.1029509 -0.2371133 2.6899615 59 W 2.3057596 0.0375565 -0.2950805 0.1433847 2.1495781 -0.1298223 -0.1029509 0.2371133 2.6899615 60 W 2.3057596 -0.0375565 0.2950805 -0.1433847 2.1495781 -0.1298223 0.1029509 0.2371133 2.6899615 61 W 2.3057596 0.0375565 0.2950805 0.1433847 2.1495781 0.1298223 0.1029509 -0.2371133 2.6899615 62 W 2.3057596 -0.0375565 -0.2950805 -0.1433847 2.1495781 0.1298223 -0.1029509 -0.2371133 2.6899615 63 W 2.3057596 0.0375565 -0.2950805 0.1433847 2.1495781 -0.1298223 -0.1029509 0.2371133 2.6899615 64 W 2.3057596 -0.0375565 0.2950805 -0.1433847 2.1495781 -0.1298223 0.1029509 0.2371133 2.6899615 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 240 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 240 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 10), data: (524, 26) @ (26, 10) |-- (274, 258), data: True |-- (250, 240), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 10), data: (524, 26) @ (26, 10) |-- (274, 258), data: True |-- (250, 240), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 1.902 Solver_block: 200 / 960 - Time: 2.555 Solver_block: 300 / 960 - Time: 1.912 Solver_block: 400 / 960 - Time: 1.692 Solver_block: 500 / 960 - Time: 2.649 Solver_block: 600 / 960 - Time: 1.889 Solver_block: 700 / 960 - Time: 1.491 Solver_block: 800 / 960 - Time: 1.432 Solver_block: 900 / 960 - Time: 1.858 Solver_block: 960 / 960 - Time: 0.936 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 19.054 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yz) -0.00000000 (yz) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 240 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 240 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 10), data: (524, 26) @ (26, 10) |-- (274, 258), data: True |-- (250, 240), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 10), data: (524, 26) @ (26, 10) |-- (274, 258), data: True |-- (250, 240), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zy) -0.00000000 (zy) 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 00:54:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:54:07]------------------------- 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): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.343776310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.153359989999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.880367139999999 Atomic positions (fractional): 1 N 0.78734172586284 0.82218779574780 0.22841108112464 14.007 2 N 0.28734172586284 0.67781220425220 0.77158891887536 14.007 3 N 0.71265827413716 0.17781220425220 0.72841108112464 14.007 4 N 0.21265827413716 0.32218779574780 0.27158891887536 14.007 5 N 0.21265827413716 0.17781220425220 0.77158891887536 14.007 6 N 0.71265827413716 0.32218779574780 0.22841108112464 14.007 7 N 0.28734172586284 0.82218779574780 0.27158891887536 14.007 8 N 0.78734172586284 0.67781220425220 0.72841108112464 14.007 9 N 0.81078123485108 0.53463212110543 0.49500755017540 14.007 10 N 0.31078123485108 0.96536787889457 0.50499244982460 14.007 11 N 0.68921876514892 0.46536787889457 0.99500755017540 14.007 12 N 0.18921876514892 0.03463212110543 0.00499244982460 14.007 13 N 0.18921876514892 0.46536787889457 0.50499244982460 14.007 14 N 0.68921876514892 0.03463212110543 0.49500755017540 14.007 15 N 0.31078123485108 0.53463212110543 0.00499244982460 14.007 16 N 0.61961582105854 0.78170432077534 0.99444671307683 14.007 17 N 0.56912181009342 0.98521428212305 0.15303516101019 14.007 18 N 0.06912181009342 0.51478571787695 0.84696483898981 14.007 19 N 0.93087818990658 0.01478571787695 0.65303516101019 14.007 20 N 0.43087818990658 0.48521428212305 0.34696483898981 14.007 21 N 0.43087818990658 0.01478571787695 0.84696483898981 14.007 22 N 0.93087818990658 0.48521428212305 0.15303516101019 14.007 23 N 0.06912181009342 0.98521428212305 0.34696483898981 14.007 24 N 0.56912181009342 0.51478571787695 0.65303516101019 14.007 25 N 0.61961582105854 0.71829567922466 0.49444671307683 14.007 26 N 0.11961582105854 0.78170432077534 0.50555328692317 14.007 27 N 0.88038417894146 0.28170432077534 0.99444671307683 14.007 28 N 0.38038417894146 0.21829567922466 0.00555328692317 14.007 29 N 0.38038417894146 0.28170432077534 0.50555328692317 14.007 30 N 0.88038417894146 0.21829567922466 0.49444671307683 14.007 31 N 0.11961582105854 0.71829567922466 0.00555328692317 14.007 32 N 0.81078123485108 0.96536787889457 0.99500755017540 14.007 33 Ba 0.87238779537460 0.64437241231078 0.97165127758426 137.327 34 Ba 0.37238779537460 0.85562758768922 0.02834872241574 137.327 35 Ba 0.62761220462540 0.35562758768922 0.47165127758426 137.327 36 Ba 0.12761220462540 0.14437241231078 0.52834872241574 137.327 37 Ba 0.12761220462540 0.35562758768922 0.02834872241574 137.327 38 Ba 0.62761220462540 0.14437241231078 0.97165127758426 137.327 39 Ba 0.37238779537460 0.64437241231078 0.52834872241574 137.327 40 Ba 0.87238779537460 0.85562758768922 0.47165127758426 137.327 41 Ba 0.69752185410257 0.61754568342897 0.27969534782439 137.327 42 Ba 0.19752185410257 0.88245431657103 0.72030465217561 137.327 43 Ba 0.80247814589743 0.38245431657103 0.77969534782439 137.327 44 Ba 0.30247814589743 0.11754568342897 0.22030465217561 137.327 45 Ba 0.30247814589743 0.38245431657103 0.72030465217561 137.327 46 Ba 0.80247814589743 0.11754568342897 0.27969534782439 137.327 47 Ba 0.19752185410257 0.61754568342897 0.22030465217561 137.327 48 Ba 0.69752185410257 0.88245431657103 0.77969534782439 137.327 49 Ba 0.53039585327694 0.60561423790488 0.87430495419836 137.327 50 Ba 0.03039585327694 0.60561423790488 0.62569504580164 137.327 51 Ba 0.96960414672306 0.10561423790488 0.87430495419836 137.327 52 Ba 0.46960414672306 0.39438576209512 0.12569504580164 137.327 53 Ba 0.46960414672306 0.10561423790488 0.62569504580164 137.327 54 Ba 0.96960414672306 0.39438576209512 0.37430495419836 137.327 55 Ba 0.03039585327694 0.89438576209512 0.12569504580164 137.327 56 Ba 0.53039585327694 0.89438576209512 0.37430495419836 137.327 57 W 0.69637252606252 0.61327089404751 0.59642231636027 183.840 58 W 0.19637252606252 0.88672910595249 0.40357768363973 183.840 59 W 0.80362747393748 0.38672910595249 0.09642231636027 183.840 60 W 0.30362747393748 0.11327089404750 0.90357768363973 183.840 61 W 0.30362747393748 0.38672910595249 0.40357768363973 183.840 62 W 0.80362747393748 0.11327089404750 0.59642231636027 183.840 63 W 0.19637252606252 0.61327089404751 0.90357768363973 183.840 64 W 0.69637252606252 0.88672910595249 0.09642231636027 183.840 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.687552620000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.153359989999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.880367139999999 Atomic positions (fractional): 1 N 0.39367086293142 0.82218779574780 0.22841108112464 14.007 > 1 2 N 0.89367086293142 0.82218779574780 0.22841108112464 14.007 > 1 3 N 0.14367086293142 0.67781220425220 0.77158891887536 14.007 > 3 4 N 0.64367086293142 0.67781220425220 0.77158891887536 14.007 > 3 5 N 0.35632913706858 0.17781220425220 0.72841108112464 14.007 > 5 6 N 0.85632913706858 0.17781220425220 0.72841108112464 14.007 > 5 7 N 0.10632913706858 0.32218779574780 0.27158891887536 14.007 > 7 8 N 0.60632913706858 0.32218779574780 0.27158891887536 14.007 > 7 9 N 0.10632913706858 0.17781220425220 0.77158891887536 14.007 > 9 10 N 0.60632913706858 0.17781220425220 0.77158891887536 14.007 > 9 11 N 0.35632913706858 0.32218779574780 0.22841108112464 14.007 > 11 12 N 0.85632913706858 0.32218779574780 0.22841108112464 14.007 > 11 13 N 0.14367086293142 0.82218779574780 0.27158891887536 14.007 > 13 14 N 0.64367086293142 0.82218779574780 0.27158891887536 14.007 > 13 15 N 0.39367086293142 0.67781220425220 0.72841108112464 14.007 > 15 16 N 0.89367086293142 0.67781220425220 0.72841108112464 14.007 > 15 17 N 0.40539061742554 0.53463212110543 0.49500755017540 14.007 > 17 18 N 0.90539061742554 0.53463212110543 0.49500755017540 14.007 > 17 19 N 0.15539061742554 0.96536787889457 0.50499244982460 14.007 > 19 20 N 0.65539061742554 0.96536787889457 0.50499244982460 14.007 > 19 21 N 0.34460938257446 0.46536787889457 0.99500755017540 14.007 > 21 22 N 0.84460938257446 0.46536787889457 0.99500755017540 14.007 > 21 23 N 0.09460938257446 0.03463212110543 0.00499244982460 14.007 > 23 24 N 0.59460938257446 0.03463212110543 0.00499244982460 14.007 > 23 25 N 0.09460938257446 0.46536787889457 0.50499244982460 14.007 > 25 26 N 0.59460938257446 0.46536787889457 0.50499244982460 14.007 > 25 27 N 0.34460938257446 0.03463212110543 0.49500755017540 14.007 > 27 28 N 0.84460938257446 0.03463212110543 0.49500755017540 14.007 > 27 29 N 0.15539061742554 0.53463212110543 0.00499244982460 14.007 > 29 30 N 0.65539061742554 0.53463212110543 0.00499244982460 14.007 > 29 31 N 0.30980791052927 0.78170432077534 0.99444671307683 14.007 > 31 32 N 0.80980791052927 0.78170432077534 0.99444671307683 14.007 > 31 33 N 0.28456090504671 0.98521428212305 0.15303516101019 14.007 > 33 34 N 0.78456090504671 0.98521428212305 0.15303516101019 14.007 > 33 35 N 0.03456090504671 0.51478571787695 0.84696483898981 14.007 > 35 36 N 0.53456090504671 0.51478571787695 0.84696483898981 14.007 > 35 37 N 0.46543909495329 0.01478571787695 0.65303516101019 14.007 > 37 38 N 0.96543909495329 0.01478571787695 0.65303516101019 14.007 > 37 39 N 0.21543909495329 0.48521428212305 0.34696483898981 14.007 > 39 40 N 0.71543909495329 0.48521428212305 0.34696483898981 14.007 > 39 41 N 0.21543909495329 0.01478571787695 0.84696483898981 14.007 > 41 42 N 0.71543909495329 0.01478571787695 0.84696483898981 14.007 > 41 43 N 0.46543909495329 0.48521428212305 0.15303516101019 14.007 > 43 44 N 0.96543909495329 0.48521428212305 0.15303516101019 14.007 > 43 45 N 0.03456090504671 0.98521428212305 0.34696483898981 14.007 > 45 46 N 0.53456090504671 0.98521428212305 0.34696483898981 14.007 > 45 47 N 0.28456090504671 0.51478571787695 0.65303516101019 14.007 > 47 48 N 0.78456090504671 0.51478571787695 0.65303516101019 14.007 > 47 49 N 0.30980791052927 0.71829567922466 0.49444671307683 14.007 > 49 50 N 0.80980791052927 0.71829567922466 0.49444671307683 14.007 > 49 51 N 0.05980791052927 0.78170432077534 0.50555328692317 14.007 > 51 52 N 0.55980791052927 0.78170432077534 0.50555328692317 14.007 > 51 53 N 0.44019208947073 0.28170432077534 0.99444671307683 14.007 > 53 54 N 0.94019208947073 0.28170432077534 0.99444671307683 14.007 > 53 55 N 0.19019208947073 0.21829567922466 0.00555328692317 14.007 > 55 56 N 0.69019208947073 0.21829567922466 0.00555328692317 14.007 > 55 57 N 0.19019208947073 0.28170432077534 0.50555328692317 14.007 > 57 58 N 0.69019208947073 0.28170432077534 0.50555328692317 14.007 > 57 59 N 0.44019208947073 0.21829567922466 0.49444671307683 14.007 > 59 60 N 0.94019208947073 0.21829567922466 0.49444671307683 14.007 > 59 61 N 0.05980791052927 0.71829567922466 0.00555328692317 14.007 > 61 62 N 0.55980791052927 0.71829567922466 0.00555328692317 14.007 > 61 63 N 0.40539061742554 0.96536787889457 0.99500755017540 14.007 > 63 64 N 0.90539061742554 0.96536787889457 0.99500755017540 14.007 > 63 65 Ba 0.43619389768730 0.64437241231078 0.97165127758426 137.327 > 65 66 Ba 0.93619389768730 0.64437241231078 0.97165127758426 137.327 > 65 67 Ba 0.18619389768730 0.85562758768922 0.02834872241574 137.327 > 67 68 Ba 0.68619389768730 0.85562758768922 0.02834872241574 137.327 > 67 69 Ba 0.31380610231270 0.35562758768922 0.47165127758426 137.327 > 69 70 Ba 0.81380610231270 0.35562758768922 0.47165127758426 137.327 > 69 71 Ba 0.06380610231270 0.14437241231078 0.52834872241574 137.327 > 71 72 Ba 0.56380610231270 0.14437241231078 0.52834872241574 137.327 > 71 73 Ba 0.06380610231270 0.35562758768922 0.02834872241574 137.327 > 73 74 Ba 0.56380610231270 0.35562758768922 0.02834872241574 137.327 > 73 75 Ba 0.31380610231270 0.14437241231078 0.97165127758426 137.327 > 75 76 Ba 0.81380610231270 0.14437241231078 0.97165127758426 137.327 > 75 77 Ba 0.18619389768730 0.64437241231078 0.52834872241574 137.327 > 77 78 Ba 0.68619389768730 0.64437241231078 0.52834872241574 137.327 > 77 79 Ba 0.43619389768730 0.85562758768922 0.47165127758426 137.327 > 79 80 Ba 0.93619389768730 0.85562758768922 0.47165127758426 137.327 > 79 81 Ba 0.34876092705129 0.61754568342897 0.27969534782439 137.327 > 81 82 Ba 0.84876092705129 0.61754568342897 0.27969534782439 137.327 > 81 83 Ba 0.09876092705129 0.88245431657103 0.72030465217561 137.327 > 83 84 Ba 0.59876092705129 0.88245431657103 0.72030465217561 137.327 > 83 85 Ba 0.40123907294871 0.38245431657103 0.77969534782439 137.327 > 85 86 Ba 0.90123907294871 0.38245431657103 0.77969534782439 137.327 > 85 87 Ba 0.15123907294871 0.11754568342897 0.22030465217561 137.327 > 87 88 Ba 0.65123907294871 0.11754568342897 0.22030465217561 137.327 > 87 89 Ba 0.15123907294871 0.38245431657103 0.72030465217561 137.327 > 89 90 Ba 0.65123907294871 0.38245431657103 0.72030465217561 137.327 > 89 91 Ba 0.40123907294871 0.11754568342897 0.27969534782439 137.327 > 91 92 Ba 0.90123907294871 0.11754568342897 0.27969534782439 137.327 > 91 93 Ba 0.09876092705129 0.61754568342897 0.22030465217561 137.327 > 93 94 Ba 0.59876092705129 0.61754568342897 0.22030465217561 137.327 > 93 95 Ba 0.34876092705129 0.88245431657103 0.77969534782439 137.327 > 95 96 Ba 0.84876092705129 0.88245431657103 0.77969534782439 137.327 > 95 97 Ba 0.26519792663847 0.60561423790488 0.87430495419836 137.327 > 97 98 Ba 0.76519792663847 0.60561423790488 0.87430495419836 137.327 > 97 99 Ba 0.01519792663847 0.60561423790488 0.62569504580164 137.327 > 99 100 Ba 0.51519792663847 0.60561423790488 0.62569504580164 137.327 > 99 101 Ba 0.48480207336153 0.10561423790488 0.87430495419836 137.327 > 101 102 Ba 0.98480207336153 0.10561423790488 0.87430495419836 137.327 > 101 103 Ba 0.23480207336153 0.39438576209512 0.12569504580164 137.327 > 103 104 Ba 0.73480207336153 0.39438576209512 0.12569504580164 137.327 > 103 105 Ba 0.23480207336153 0.10561423790488 0.62569504580164 137.327 > 105 106 Ba 0.73480207336153 0.10561423790488 0.62569504580164 137.327 > 105 107 Ba 0.48480207336153 0.39438576209512 0.37430495419836 137.327 > 107 108 Ba 0.98480207336153 0.39438576209512 0.37430495419836 137.327 > 107 109 Ba 0.01519792663847 0.89438576209512 0.12569504580164 137.327 > 109 110 Ba 0.51519792663847 0.89438576209512 0.12569504580164 137.327 > 109 111 Ba 0.26519792663847 0.89438576209512 0.37430495419836 137.327 > 111 112 Ba 0.76519792663847 0.89438576209512 0.37430495419836 137.327 > 111 113 W 0.34818626303126 0.61327089404751 0.59642231636027 183.840 > 113 114 W 0.84818626303126 0.61327089404751 0.59642231636027 183.840 > 113 115 W 0.09818626303126 0.88672910595249 0.40357768363973 183.840 > 115 116 W 0.59818626303126 0.88672910595249 0.40357768363973 183.840 > 115 117 W 0.40181373696874 0.38672910595249 0.09642231636027 183.840 > 117 118 W 0.90181373696874 0.38672910595249 0.09642231636027 183.840 > 117 119 W 0.15181373696874 0.11327089404750 0.90357768363973 183.840 > 119 120 W 0.65181373696874 0.11327089404750 0.90357768363973 183.840 > 119 121 W 0.15181373696874 0.38672910595249 0.40357768363973 183.840 > 121 122 W 0.65181373696874 0.38672910595249 0.40357768363973 183.840 > 121 123 W 0.40181373696874 0.11327089404750 0.59642231636027 183.840 > 123 124 W 0.90181373696874 0.11327089404750 0.59642231636027 183.840 > 123 125 W 0.09818626303126 0.61327089404751 0.90357768363973 183.840 > 125 126 W 0.59818626303126 0.61327089404751 0.90357768363973 183.840 > 125 127 W 0.34818626303126 0.88672910595249 0.09642231636027 183.840 > 127 128 W 0.84818626303126 0.88672910595249 0.09642231636027 183.840 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5667007 0.0000000 0.0000000 0.0000000 5.6380156 0.0000000 0.0000000 0.0000000 5.9852253 -------------------------- Born effective charges -------------------------- 1 N -2.2945287 0.1512543 -0.8636963 0.1232986 -2.3227958 0.8649001 -0.7769910 1.0118486 -3.3886258 2 N -2.2945287 -0.1512543 0.8636963 -0.1232986 -2.3227958 0.8649001 0.7769910 1.0118486 -3.3886258 3 N -2.2945287 0.1512543 0.8636963 0.1232986 -2.3227958 -0.8649001 0.7769910 -1.0118486 -3.3886258 4 N -2.2945287 -0.1512543 -0.8636963 -0.1232986 -2.3227958 -0.8649001 -0.7769910 -1.0118486 -3.3886258 5 N -2.2945287 0.1512543 -0.8636963 0.1232986 -2.3227958 0.8649001 -0.7769910 1.0118486 -3.3886258 6 N -2.2945287 -0.1512543 0.8636963 -0.1232986 -2.3227958 0.8649001 0.7769910 1.0118486 -3.3886258 7 N -2.2945287 0.1512543 0.8636963 0.1232986 -2.3227958 -0.8649001 0.7769910 -1.0118486 -3.3886258 8 N -2.2945287 -0.1512543 -0.8636963 -0.1232986 -2.3227958 -0.8649001 -0.7769910 -1.0118486 -3.3886258 9 N -2.7530348 0.8015334 0.6994671 0.8965497 -2.2089951 -0.9189841 0.6969187 -0.9173225 -2.6180200 10 N -2.7530348 -0.8015334 -0.6994671 -0.8965497 -2.2089951 -0.9189841 -0.6969187 -0.9173225 -2.6180200 11 N -2.7530348 0.8015334 -0.6994671 0.8965497 -2.2089951 0.9189841 -0.6969187 0.9173225 -2.6180200 12 N -2.7530348 -0.8015334 0.6994671 -0.8965497 -2.2089951 0.9189841 0.6969187 0.9173225 -2.6180200 13 N -2.7530348 0.8015334 0.6994671 0.8965497 -2.2089951 -0.9189841 0.6969187 -0.9173225 -2.6180200 14 N -2.7530348 -0.8015334 -0.6994671 -0.8965497 -2.2089951 -0.9189841 -0.6969187 -0.9173225 -2.6180200 15 N -2.7530348 0.8015334 -0.6994671 0.8965497 -2.2089951 0.9189841 -0.6969187 0.9173225 -2.6180200 16 N -2.2397791 -0.5960581 -0.5915940 -0.6398373 -2.8820160 -1.1546329 -0.6258827 -1.3545127 -2.6092675 17 N -2.8027043 0.7694722 0.4130162 0.9689440 -2.4152608 -0.0622814 0.7119606 -0.2093757 -2.3214806 18 N -2.8027043 -0.7694722 -0.4130162 -0.9689440 -2.4152608 -0.0622814 -0.7119606 -0.2093757 -2.3214806 19 N -2.8027043 0.7694722 -0.4130162 0.9689440 -2.4152608 0.0622814 -0.7119606 0.2093757 -2.3214806 20 N -2.8027043 -0.7694722 0.4130162 -0.9689440 -2.4152608 0.0622814 0.7119606 0.2093757 -2.3214806 21 N -2.8027043 0.7694722 0.4130162 0.9689440 -2.4152608 -0.0622814 0.7119606 -0.2093757 -2.3214806 22 N -2.8027043 -0.7694722 -0.4130162 -0.9689440 -2.4152608 -0.0622814 -0.7119606 -0.2093757 -2.3214806 23 N -2.8027043 0.7694722 -0.4130162 0.9689440 -2.4152608 0.0622814 -0.7119606 0.2093757 -2.3214806 24 N -2.8027043 -0.7694722 0.4130162 -0.9689440 -2.4152608 0.0622814 0.7119606 0.2093757 -2.3214806 25 N -2.2397791 0.5960581 -0.5915940 0.6398373 -2.8820160 1.1546329 -0.6258827 1.3545127 -2.6092675 26 N -2.2397791 -0.5960581 0.5915940 -0.6398373 -2.8820160 1.1546329 0.6258827 1.3545127 -2.6092675 27 N -2.2397791 0.5960581 0.5915940 0.6398373 -2.8820160 -1.1546329 0.6258827 -1.3545127 -2.6092675 28 N -2.2397791 -0.5960581 -0.5915940 -0.6398373 -2.8820160 -1.1546329 -0.6258827 -1.3545127 -2.6092675 29 N -2.2397791 0.5960581 -0.5915940 0.6398373 -2.8820160 1.1546329 -0.6258827 1.3545127 -2.6092675 30 N -2.2397791 -0.5960581 0.5915940 -0.6398373 -2.8820160 1.1546329 0.6258827 1.3545127 -2.6092675 31 N -2.2397791 0.5960581 0.5915940 0.6398373 -2.8820160 -1.1546329 0.6258827 -1.3545127 -2.6092675 32 N -2.7530348 -0.8015334 0.6994671 -0.8965497 -2.2089951 0.9189841 0.6969187 0.9173225 -2.6180200 33 Ba 2.9020640 -0.1523891 -0.0814029 -0.2273254 2.4000530 -0.2702442 -0.0876703 -0.2024864 2.3367582 34 Ba 2.9020640 0.1523891 0.0814029 0.2273254 2.4000530 -0.2702442 0.0876703 -0.2024864 2.3367582 35 Ba 2.9020640 -0.1523891 0.0814029 -0.2273254 2.4000530 0.2702442 0.0876703 0.2024864 2.3367582 36 Ba 2.9020640 0.1523891 -0.0814029 0.2273254 2.4000530 0.2702442 -0.0876703 0.2024864 2.3367582 37 Ba 2.9020640 -0.1523891 -0.0814029 -0.2273254 2.4000530 -0.2702442 -0.0876703 -0.2024864 2.3367582 38 Ba 2.9020640 0.1523891 0.0814029 0.2273254 2.4000530 -0.2702442 0.0876703 -0.2024864 2.3367582 39 Ba 2.9020640 -0.1523891 0.0814029 -0.2273254 2.4000530 0.2702442 0.0876703 0.2024864 2.3367582 40 Ba 2.9020640 0.1523891 -0.0814029 0.2273254 2.4000530 0.2702442 -0.0876703 0.2024864 2.3367582 41 Ba 1.7677288 0.1108313 -0.3641449 0.2181052 3.0281436 -0.0859064 -0.4665210 -0.1336085 3.2463459 42 Ba 1.7677288 -0.1108313 0.3641449 -0.2181052 3.0281436 -0.0859064 0.4665210 -0.1336085 3.2463459 43 Ba 1.7677288 0.1108313 0.3641449 0.2181052 3.0281436 0.0859064 0.4665210 0.1336085 3.2463459 44 Ba 1.7677288 -0.1108313 -0.3641449 -0.2181052 3.0281436 0.0859064 -0.4665210 0.1336085 3.2463459 45 Ba 1.7677288 0.1108313 -0.3641449 0.2181052 3.0281436 -0.0859064 -0.4665210 -0.1336085 3.2463459 46 Ba 1.7677288 -0.1108313 0.3641449 -0.2181052 3.0281436 -0.0859064 0.4665210 -0.1336085 3.2463459 47 Ba 1.7677288 0.1108313 0.3641449 0.2181052 3.0281436 0.0859064 0.4665210 0.1336085 3.2463459 48 Ba 1.7677288 -0.1108313 -0.3641449 -0.2181052 3.0281436 0.0859064 -0.4665210 0.1336085 3.2463459 49 Ba 3.1144946 -0.2464713 0.0199230 -0.2193762 2.2512930 0.1840900 0.0467031 0.2680275 2.6643283 50 Ba 3.1144946 -0.2464713 -0.0199230 -0.2193762 2.2512930 -0.1840900 -0.0467031 -0.2680275 2.6643283 51 Ba 3.1144946 0.2464713 -0.0199230 0.2193762 2.2512930 0.1840900 -0.0467031 0.2680275 2.6643283 52 Ba 3.1144946 -0.2464713 0.0199230 -0.2193762 2.2512930 0.1840900 0.0467031 0.2680275 2.6643283 53 Ba 3.1144946 0.2464713 0.0199230 0.2193762 2.2512930 -0.1840900 0.0467031 -0.2680275 2.6643283 54 Ba 3.1144946 -0.2464713 -0.0199230 -0.2193762 2.2512930 -0.1840900 -0.0467031 -0.2680275 2.6643283 55 Ba 3.1144946 0.2464713 -0.0199230 0.2193762 2.2512930 0.1840900 -0.0467031 0.2680275 2.6643283 56 Ba 3.1144946 0.2464713 0.0199230 0.2193762 2.2512930 -0.1840900 0.0467031 -0.2680275 2.6643283 57 W 2.3057596 0.0375565 0.2950805 0.1433847 2.1495781 0.1298223 0.1029509 -0.2371133 2.6899615 58 W 2.3057596 -0.0375565 -0.2950805 -0.1433847 2.1495781 0.1298223 -0.1029509 -0.2371133 2.6899615 59 W 2.3057596 0.0375565 -0.2950805 0.1433847 2.1495781 -0.1298223 -0.1029509 0.2371133 2.6899615 60 W 2.3057596 -0.0375565 0.2950805 -0.1433847 2.1495781 -0.1298223 0.1029509 0.2371133 2.6899615 61 W 2.3057596 0.0375565 0.2950805 0.1433847 2.1495781 0.1298223 0.1029509 -0.2371133 2.6899615 62 W 2.3057596 -0.0375565 -0.2950805 -0.1433847 2.1495781 0.1298223 -0.1029509 -0.2371133 2.6899615 63 W 2.3057596 0.0375565 -0.2950805 0.1433847 2.1495781 -0.1298223 -0.1029509 0.2371133 2.6899615 64 W 2.3057596 -0.0375565 0.2950805 -0.1433847 2.1495781 -0.1298223 0.1029509 0.2371133 2.6899615 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, 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[ 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[ 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] Computing fc3[ 97, 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[ 113, 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 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 00:55:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:55:05]------------------------- 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): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.343776310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.153359989999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.880367139999999 Atomic positions (fractional): 1 N 0.78734172586284 0.82218779574780 0.22841108112464 14.007 2 N 0.28734172586284 0.67781220425220 0.77158891887536 14.007 3 N 0.71265827413716 0.17781220425220 0.72841108112464 14.007 4 N 0.21265827413716 0.32218779574780 0.27158891887536 14.007 5 N 0.21265827413716 0.17781220425220 0.77158891887536 14.007 6 N 0.71265827413716 0.32218779574780 0.22841108112464 14.007 7 N 0.28734172586284 0.82218779574780 0.27158891887536 14.007 8 N 0.78734172586284 0.67781220425220 0.72841108112464 14.007 9 N 0.81078123485108 0.53463212110543 0.49500755017540 14.007 10 N 0.31078123485108 0.96536787889457 0.50499244982460 14.007 11 N 0.68921876514892 0.46536787889457 0.99500755017540 14.007 12 N 0.18921876514892 0.03463212110543 0.00499244982460 14.007 13 N 0.18921876514892 0.46536787889457 0.50499244982460 14.007 14 N 0.68921876514892 0.03463212110543 0.49500755017540 14.007 15 N 0.31078123485108 0.53463212110543 0.00499244982460 14.007 16 N 0.61961582105854 0.78170432077534 0.99444671307683 14.007 17 N 0.56912181009342 0.98521428212305 0.15303516101019 14.007 18 N 0.06912181009342 0.51478571787695 0.84696483898981 14.007 19 N 0.93087818990658 0.01478571787695 0.65303516101019 14.007 20 N 0.43087818990658 0.48521428212305 0.34696483898981 14.007 21 N 0.43087818990658 0.01478571787695 0.84696483898981 14.007 22 N 0.93087818990658 0.48521428212305 0.15303516101019 14.007 23 N 0.06912181009342 0.98521428212305 0.34696483898981 14.007 24 N 0.56912181009342 0.51478571787695 0.65303516101019 14.007 25 N 0.61961582105854 0.71829567922466 0.49444671307683 14.007 26 N 0.11961582105854 0.78170432077534 0.50555328692317 14.007 27 N 0.88038417894146 0.28170432077534 0.99444671307683 14.007 28 N 0.38038417894146 0.21829567922466 0.00555328692317 14.007 29 N 0.38038417894146 0.28170432077534 0.50555328692317 14.007 30 N 0.88038417894146 0.21829567922466 0.49444671307683 14.007 31 N 0.11961582105854 0.71829567922466 0.00555328692317 14.007 32 N 0.81078123485108 0.96536787889457 0.99500755017540 14.007 33 Ba 0.87238779537460 0.64437241231078 0.97165127758426 137.327 34 Ba 0.37238779537460 0.85562758768922 0.02834872241574 137.327 35 Ba 0.62761220462540 0.35562758768922 0.47165127758426 137.327 36 Ba 0.12761220462540 0.14437241231078 0.52834872241574 137.327 37 Ba 0.12761220462540 0.35562758768922 0.02834872241574 137.327 38 Ba 0.62761220462540 0.14437241231078 0.97165127758426 137.327 39 Ba 0.37238779537460 0.64437241231078 0.52834872241574 137.327 40 Ba 0.87238779537460 0.85562758768922 0.47165127758426 137.327 41 Ba 0.69752185410257 0.61754568342897 0.27969534782439 137.327 42 Ba 0.19752185410257 0.88245431657103 0.72030465217561 137.327 43 Ba 0.80247814589743 0.38245431657103 0.77969534782439 137.327 44 Ba 0.30247814589743 0.11754568342897 0.22030465217561 137.327 45 Ba 0.30247814589743 0.38245431657103 0.72030465217561 137.327 46 Ba 0.80247814589743 0.11754568342897 0.27969534782439 137.327 47 Ba 0.19752185410257 0.61754568342897 0.22030465217561 137.327 48 Ba 0.69752185410257 0.88245431657103 0.77969534782439 137.327 49 Ba 0.53039585327694 0.60561423790488 0.87430495419836 137.327 50 Ba 0.03039585327694 0.60561423790488 0.62569504580164 137.327 51 Ba 0.96960414672306 0.10561423790488 0.87430495419836 137.327 52 Ba 0.46960414672306 0.39438576209512 0.12569504580164 137.327 53 Ba 0.46960414672306 0.10561423790488 0.62569504580164 137.327 54 Ba 0.96960414672306 0.39438576209512 0.37430495419836 137.327 55 Ba 0.03039585327694 0.89438576209512 0.12569504580164 137.327 56 Ba 0.53039585327694 0.89438576209512 0.37430495419836 137.327 57 W 0.69637252606252 0.61327089404751 0.59642231636027 183.840 58 W 0.19637252606252 0.88672910595249 0.40357768363973 183.840 59 W 0.80362747393748 0.38672910595249 0.09642231636027 183.840 60 W 0.30362747393748 0.11327089404750 0.90357768363973 183.840 61 W 0.30362747393748 0.38672910595249 0.40357768363973 183.840 62 W 0.80362747393748 0.11327089404750 0.59642231636027 183.840 63 W 0.19637252606252 0.61327089404751 0.90357768363973 183.840 64 W 0.69637252606252 0.88672910595249 0.09642231636027 183.840 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.687552620000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.153359989999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.880367139999999 Atomic positions (fractional): 1 N 0.39367086293142 0.82218779574780 0.22841108112464 14.007 > 1 2 N 0.89367086293142 0.82218779574780 0.22841108112464 14.007 > 1 3 N 0.14367086293142 0.67781220425220 0.77158891887536 14.007 > 3 4 N 0.64367086293142 0.67781220425220 0.77158891887536 14.007 > 3 5 N 0.35632913706858 0.17781220425220 0.72841108112464 14.007 > 5 6 N 0.85632913706858 0.17781220425220 0.72841108112464 14.007 > 5 7 N 0.10632913706858 0.32218779574780 0.27158891887536 14.007 > 7 8 N 0.60632913706858 0.32218779574780 0.27158891887536 14.007 > 7 9 N 0.10632913706858 0.17781220425220 0.77158891887536 14.007 > 9 10 N 0.60632913706858 0.17781220425220 0.77158891887536 14.007 > 9 11 N 0.35632913706858 0.32218779574780 0.22841108112464 14.007 > 11 12 N 0.85632913706858 0.32218779574780 0.22841108112464 14.007 > 11 13 N 0.14367086293142 0.82218779574780 0.27158891887536 14.007 > 13 14 N 0.64367086293142 0.82218779574780 0.27158891887536 14.007 > 13 15 N 0.39367086293142 0.67781220425220 0.72841108112464 14.007 > 15 16 N 0.89367086293142 0.67781220425220 0.72841108112464 14.007 > 15 17 N 0.40539061742554 0.53463212110543 0.49500755017540 14.007 > 17 18 N 0.90539061742554 0.53463212110543 0.49500755017540 14.007 > 17 19 N 0.15539061742554 0.96536787889457 0.50499244982460 14.007 > 19 20 N 0.65539061742554 0.96536787889457 0.50499244982460 14.007 > 19 21 N 0.34460938257446 0.46536787889457 0.99500755017540 14.007 > 21 22 N 0.84460938257446 0.46536787889457 0.99500755017540 14.007 > 21 23 N 0.09460938257446 0.03463212110543 0.00499244982460 14.007 > 23 24 N 0.59460938257446 0.03463212110543 0.00499244982460 14.007 > 23 25 N 0.09460938257446 0.46536787889457 0.50499244982460 14.007 > 25 26 N 0.59460938257446 0.46536787889457 0.50499244982460 14.007 > 25 27 N 0.34460938257446 0.03463212110543 0.49500755017540 14.007 > 27 28 N 0.84460938257446 0.03463212110543 0.49500755017540 14.007 > 27 29 N 0.15539061742554 0.53463212110543 0.00499244982460 14.007 > 29 30 N 0.65539061742554 0.53463212110543 0.00499244982460 14.007 > 29 31 N 0.30980791052927 0.78170432077534 0.99444671307683 14.007 > 31 32 N 0.80980791052927 0.78170432077534 0.99444671307683 14.007 > 31 33 N 0.28456090504671 0.98521428212305 0.15303516101019 14.007 > 33 34 N 0.78456090504671 0.98521428212305 0.15303516101019 14.007 > 33 35 N 0.03456090504671 0.51478571787695 0.84696483898981 14.007 > 35 36 N 0.53456090504671 0.51478571787695 0.84696483898981 14.007 > 35 37 N 0.46543909495329 0.01478571787695 0.65303516101019 14.007 > 37 38 N 0.96543909495329 0.01478571787695 0.65303516101019 14.007 > 37 39 N 0.21543909495329 0.48521428212305 0.34696483898981 14.007 > 39 40 N 0.71543909495329 0.48521428212305 0.34696483898981 14.007 > 39 41 N 0.21543909495329 0.01478571787695 0.84696483898981 14.007 > 41 42 N 0.71543909495329 0.01478571787695 0.84696483898981 14.007 > 41 43 N 0.46543909495329 0.48521428212305 0.15303516101019 14.007 > 43 44 N 0.96543909495329 0.48521428212305 0.15303516101019 14.007 > 43 45 N 0.03456090504671 0.98521428212305 0.34696483898981 14.007 > 45 46 N 0.53456090504671 0.98521428212305 0.34696483898981 14.007 > 45 47 N 0.28456090504671 0.51478571787695 0.65303516101019 14.007 > 47 48 N 0.78456090504671 0.51478571787695 0.65303516101019 14.007 > 47 49 N 0.30980791052927 0.71829567922466 0.49444671307683 14.007 > 49 50 N 0.80980791052927 0.71829567922466 0.49444671307683 14.007 > 49 51 N 0.05980791052927 0.78170432077534 0.50555328692317 14.007 > 51 52 N 0.55980791052927 0.78170432077534 0.50555328692317 14.007 > 51 53 N 0.44019208947073 0.28170432077534 0.99444671307683 14.007 > 53 54 N 0.94019208947073 0.28170432077534 0.99444671307683 14.007 > 53 55 N 0.19019208947073 0.21829567922466 0.00555328692317 14.007 > 55 56 N 0.69019208947073 0.21829567922466 0.00555328692317 14.007 > 55 57 N 0.19019208947073 0.28170432077534 0.50555328692317 14.007 > 57 58 N 0.69019208947073 0.28170432077534 0.50555328692317 14.007 > 57 59 N 0.44019208947073 0.21829567922466 0.49444671307683 14.007 > 59 60 N 0.94019208947073 0.21829567922466 0.49444671307683 14.007 > 59 61 N 0.05980791052927 0.71829567922466 0.00555328692317 14.007 > 61 62 N 0.55980791052927 0.71829567922466 0.00555328692317 14.007 > 61 63 N 0.40539061742554 0.96536787889457 0.99500755017540 14.007 > 63 64 N 0.90539061742554 0.96536787889457 0.99500755017540 14.007 > 63 65 Ba 0.43619389768730 0.64437241231078 0.97165127758426 137.327 > 65 66 Ba 0.93619389768730 0.64437241231078 0.97165127758426 137.327 > 65 67 Ba 0.18619389768730 0.85562758768922 0.02834872241574 137.327 > 67 68 Ba 0.68619389768730 0.85562758768922 0.02834872241574 137.327 > 67 69 Ba 0.31380610231270 0.35562758768922 0.47165127758426 137.327 > 69 70 Ba 0.81380610231270 0.35562758768922 0.47165127758426 137.327 > 69 71 Ba 0.06380610231270 0.14437241231078 0.52834872241574 137.327 > 71 72 Ba 0.56380610231270 0.14437241231078 0.52834872241574 137.327 > 71 73 Ba 0.06380610231270 0.35562758768922 0.02834872241574 137.327 > 73 74 Ba 0.56380610231270 0.35562758768922 0.02834872241574 137.327 > 73 75 Ba 0.31380610231270 0.14437241231078 0.97165127758426 137.327 > 75 76 Ba 0.81380610231270 0.14437241231078 0.97165127758426 137.327 > 75 77 Ba 0.18619389768730 0.64437241231078 0.52834872241574 137.327 > 77 78 Ba 0.68619389768730 0.64437241231078 0.52834872241574 137.327 > 77 79 Ba 0.43619389768730 0.85562758768922 0.47165127758426 137.327 > 79 80 Ba 0.93619389768730 0.85562758768922 0.47165127758426 137.327 > 79 81 Ba 0.34876092705129 0.61754568342897 0.27969534782439 137.327 > 81 82 Ba 0.84876092705129 0.61754568342897 0.27969534782439 137.327 > 81 83 Ba 0.09876092705129 0.88245431657103 0.72030465217561 137.327 > 83 84 Ba 0.59876092705129 0.88245431657103 0.72030465217561 137.327 > 83 85 Ba 0.40123907294871 0.38245431657103 0.77969534782439 137.327 > 85 86 Ba 0.90123907294871 0.38245431657103 0.77969534782439 137.327 > 85 87 Ba 0.15123907294871 0.11754568342897 0.22030465217561 137.327 > 87 88 Ba 0.65123907294871 0.11754568342897 0.22030465217561 137.327 > 87 89 Ba 0.15123907294871 0.38245431657103 0.72030465217561 137.327 > 89 90 Ba 0.65123907294871 0.38245431657103 0.72030465217561 137.327 > 89 91 Ba 0.40123907294871 0.11754568342897 0.27969534782439 137.327 > 91 92 Ba 0.90123907294871 0.11754568342897 0.27969534782439 137.327 > 91 93 Ba 0.09876092705129 0.61754568342897 0.22030465217561 137.327 > 93 94 Ba 0.59876092705129 0.61754568342897 0.22030465217561 137.327 > 93 95 Ba 0.34876092705129 0.88245431657103 0.77969534782439 137.327 > 95 96 Ba 0.84876092705129 0.88245431657103 0.77969534782439 137.327 > 95 97 Ba 0.26519792663847 0.60561423790488 0.87430495419836 137.327 > 97 98 Ba 0.76519792663847 0.60561423790488 0.87430495419836 137.327 > 97 99 Ba 0.01519792663847 0.60561423790488 0.62569504580164 137.327 > 99 100 Ba 0.51519792663847 0.60561423790488 0.62569504580164 137.327 > 99 101 Ba 0.48480207336153 0.10561423790488 0.87430495419836 137.327 > 101 102 Ba 0.98480207336153 0.10561423790488 0.87430495419836 137.327 > 101 103 Ba 0.23480207336153 0.39438576209512 0.12569504580164 137.327 > 103 104 Ba 0.73480207336153 0.39438576209512 0.12569504580164 137.327 > 103 105 Ba 0.23480207336153 0.10561423790488 0.62569504580164 137.327 > 105 106 Ba 0.73480207336153 0.10561423790488 0.62569504580164 137.327 > 105 107 Ba 0.48480207336153 0.39438576209512 0.37430495419836 137.327 > 107 108 Ba 0.98480207336153 0.39438576209512 0.37430495419836 137.327 > 107 109 Ba 0.01519792663847 0.89438576209512 0.12569504580164 137.327 > 109 110 Ba 0.51519792663847 0.89438576209512 0.12569504580164 137.327 > 109 111 Ba 0.26519792663847 0.89438576209512 0.37430495419836 137.327 > 111 112 Ba 0.76519792663847 0.89438576209512 0.37430495419836 137.327 > 111 113 W 0.34818626303126 0.61327089404751 0.59642231636027 183.840 > 113 114 W 0.84818626303126 0.61327089404751 0.59642231636027 183.840 > 113 115 W 0.09818626303126 0.88672910595249 0.40357768363973 183.840 > 115 116 W 0.59818626303126 0.88672910595249 0.40357768363973 183.840 > 115 117 W 0.40181373696874 0.38672910595249 0.09642231636027 183.840 > 117 118 W 0.90181373696874 0.38672910595249 0.09642231636027 183.840 > 117 119 W 0.15181373696874 0.11327089404750 0.90357768363973 183.840 > 119 120 W 0.65181373696874 0.11327089404750 0.90357768363973 183.840 > 119 121 W 0.15181373696874 0.38672910595249 0.40357768363973 183.840 > 121 122 W 0.65181373696874 0.38672910595249 0.40357768363973 183.840 > 121 123 W 0.40181373696874 0.11327089404750 0.59642231636027 183.840 > 123 124 W 0.90181373696874 0.11327089404750 0.59642231636027 183.840 > 123 125 W 0.09818626303126 0.61327089404751 0.90357768363973 183.840 > 125 126 W 0.59818626303126 0.61327089404751 0.90357768363973 183.840 > 125 127 W 0.34818626303126 0.88672910595249 0.09642231636027 183.840 > 127 128 W 0.84818626303126 0.88672910595249 0.09642231636027 183.840 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5667007 0.0000000 0.0000000 0.0000000 5.6380156 0.0000000 0.0000000 0.0000000 5.9852253 -------------------------- Born effective charges -------------------------- 1 N -2.2945287 0.1512543 -0.8636963 0.1232986 -2.3227958 0.8649001 -0.7769910 1.0118486 -3.3886258 2 N -2.2945287 -0.1512543 0.8636963 -0.1232986 -2.3227958 0.8649001 0.7769910 1.0118486 -3.3886258 3 N -2.2945287 0.1512543 0.8636963 0.1232986 -2.3227958 -0.8649001 0.7769910 -1.0118486 -3.3886258 4 N -2.2945287 -0.1512543 -0.8636963 -0.1232986 -2.3227958 -0.8649001 -0.7769910 -1.0118486 -3.3886258 5 N -2.2945287 0.1512543 -0.8636963 0.1232986 -2.3227958 0.8649001 -0.7769910 1.0118486 -3.3886258 6 N -2.2945287 -0.1512543 0.8636963 -0.1232986 -2.3227958 0.8649001 0.7769910 1.0118486 -3.3886258 7 N -2.2945287 0.1512543 0.8636963 0.1232986 -2.3227958 -0.8649001 0.7769910 -1.0118486 -3.3886258 8 N -2.2945287 -0.1512543 -0.8636963 -0.1232986 -2.3227958 -0.8649001 -0.7769910 -1.0118486 -3.3886258 9 N -2.7530348 0.8015334 0.6994671 0.8965497 -2.2089951 -0.9189841 0.6969187 -0.9173225 -2.6180200 10 N -2.7530348 -0.8015334 -0.6994671 -0.8965497 -2.2089951 -0.9189841 -0.6969187 -0.9173225 -2.6180200 11 N -2.7530348 0.8015334 -0.6994671 0.8965497 -2.2089951 0.9189841 -0.6969187 0.9173225 -2.6180200 12 N -2.7530348 -0.8015334 0.6994671 -0.8965497 -2.2089951 0.9189841 0.6969187 0.9173225 -2.6180200 13 N -2.7530348 0.8015334 0.6994671 0.8965497 -2.2089951 -0.9189841 0.6969187 -0.9173225 -2.6180200 14 N -2.7530348 -0.8015334 -0.6994671 -0.8965497 -2.2089951 -0.9189841 -0.6969187 -0.9173225 -2.6180200 15 N -2.7530348 0.8015334 -0.6994671 0.8965497 -2.2089951 0.9189841 -0.6969187 0.9173225 -2.6180200 16 N -2.2397791 -0.5960581 -0.5915940 -0.6398373 -2.8820160 -1.1546329 -0.6258827 -1.3545127 -2.6092675 17 N -2.8027043 0.7694722 0.4130162 0.9689440 -2.4152608 -0.0622814 0.7119606 -0.2093757 -2.3214806 18 N -2.8027043 -0.7694722 -0.4130162 -0.9689440 -2.4152608 -0.0622814 -0.7119606 -0.2093757 -2.3214806 19 N -2.8027043 0.7694722 -0.4130162 0.9689440 -2.4152608 0.0622814 -0.7119606 0.2093757 -2.3214806 20 N -2.8027043 -0.7694722 0.4130162 -0.9689440 -2.4152608 0.0622814 0.7119606 0.2093757 -2.3214806 21 N -2.8027043 0.7694722 0.4130162 0.9689440 -2.4152608 -0.0622814 0.7119606 -0.2093757 -2.3214806 22 N -2.8027043 -0.7694722 -0.4130162 -0.9689440 -2.4152608 -0.0622814 -0.7119606 -0.2093757 -2.3214806 23 N -2.8027043 0.7694722 -0.4130162 0.9689440 -2.4152608 0.0622814 -0.7119606 0.2093757 -2.3214806 24 N -2.8027043 -0.7694722 0.4130162 -0.9689440 -2.4152608 0.0622814 0.7119606 0.2093757 -2.3214806 25 N -2.2397791 0.5960581 -0.5915940 0.6398373 -2.8820160 1.1546329 -0.6258827 1.3545127 -2.6092675 26 N -2.2397791 -0.5960581 0.5915940 -0.6398373 -2.8820160 1.1546329 0.6258827 1.3545127 -2.6092675 27 N -2.2397791 0.5960581 0.5915940 0.6398373 -2.8820160 -1.1546329 0.6258827 -1.3545127 -2.6092675 28 N -2.2397791 -0.5960581 -0.5915940 -0.6398373 -2.8820160 -1.1546329 -0.6258827 -1.3545127 -2.6092675 29 N -2.2397791 0.5960581 -0.5915940 0.6398373 -2.8820160 1.1546329 -0.6258827 1.3545127 -2.6092675 30 N -2.2397791 -0.5960581 0.5915940 -0.6398373 -2.8820160 1.1546329 0.6258827 1.3545127 -2.6092675 31 N -2.2397791 0.5960581 0.5915940 0.6398373 -2.8820160 -1.1546329 0.6258827 -1.3545127 -2.6092675 32 N -2.7530348 -0.8015334 0.6994671 -0.8965497 -2.2089951 0.9189841 0.6969187 0.9173225 -2.6180200 33 Ba 2.9020640 -0.1523891 -0.0814029 -0.2273254 2.4000530 -0.2702442 -0.0876703 -0.2024864 2.3367582 34 Ba 2.9020640 0.1523891 0.0814029 0.2273254 2.4000530 -0.2702442 0.0876703 -0.2024864 2.3367582 35 Ba 2.9020640 -0.1523891 0.0814029 -0.2273254 2.4000530 0.2702442 0.0876703 0.2024864 2.3367582 36 Ba 2.9020640 0.1523891 -0.0814029 0.2273254 2.4000530 0.2702442 -0.0876703 0.2024864 2.3367582 37 Ba 2.9020640 -0.1523891 -0.0814029 -0.2273254 2.4000530 -0.2702442 -0.0876703 -0.2024864 2.3367582 38 Ba 2.9020640 0.1523891 0.0814029 0.2273254 2.4000530 -0.2702442 0.0876703 -0.2024864 2.3367582 39 Ba 2.9020640 -0.1523891 0.0814029 -0.2273254 2.4000530 0.2702442 0.0876703 0.2024864 2.3367582 40 Ba 2.9020640 0.1523891 -0.0814029 0.2273254 2.4000530 0.2702442 -0.0876703 0.2024864 2.3367582 41 Ba 1.7677288 0.1108313 -0.3641449 0.2181052 3.0281436 -0.0859064 -0.4665210 -0.1336085 3.2463459 42 Ba 1.7677288 -0.1108313 0.3641449 -0.2181052 3.0281436 -0.0859064 0.4665210 -0.1336085 3.2463459 43 Ba 1.7677288 0.1108313 0.3641449 0.2181052 3.0281436 0.0859064 0.4665210 0.1336085 3.2463459 44 Ba 1.7677288 -0.1108313 -0.3641449 -0.2181052 3.0281436 0.0859064 -0.4665210 0.1336085 3.2463459 45 Ba 1.7677288 0.1108313 -0.3641449 0.2181052 3.0281436 -0.0859064 -0.4665210 -0.1336085 3.2463459 46 Ba 1.7677288 -0.1108313 0.3641449 -0.2181052 3.0281436 -0.0859064 0.4665210 -0.1336085 3.2463459 47 Ba 1.7677288 0.1108313 0.3641449 0.2181052 3.0281436 0.0859064 0.4665210 0.1336085 3.2463459 48 Ba 1.7677288 -0.1108313 -0.3641449 -0.2181052 3.0281436 0.0859064 -0.4665210 0.1336085 3.2463459 49 Ba 3.1144946 -0.2464713 0.0199230 -0.2193762 2.2512930 0.1840900 0.0467031 0.2680275 2.6643283 50 Ba 3.1144946 -0.2464713 -0.0199230 -0.2193762 2.2512930 -0.1840900 -0.0467031 -0.2680275 2.6643283 51 Ba 3.1144946 0.2464713 -0.0199230 0.2193762 2.2512930 0.1840900 -0.0467031 0.2680275 2.6643283 52 Ba 3.1144946 -0.2464713 0.0199230 -0.2193762 2.2512930 0.1840900 0.0467031 0.2680275 2.6643283 53 Ba 3.1144946 0.2464713 0.0199230 0.2193762 2.2512930 -0.1840900 0.0467031 -0.2680275 2.6643283 54 Ba 3.1144946 -0.2464713 -0.0199230 -0.2193762 2.2512930 -0.1840900 -0.0467031 -0.2680275 2.6643283 55 Ba 3.1144946 0.2464713 -0.0199230 0.2193762 2.2512930 0.1840900 -0.0467031 0.2680275 2.6643283 56 Ba 3.1144946 0.2464713 0.0199230 0.2193762 2.2512930 -0.1840900 0.0467031 -0.2680275 2.6643283 57 W 2.3057596 0.0375565 0.2950805 0.1433847 2.1495781 0.1298223 0.1029509 -0.2371133 2.6899615 58 W 2.3057596 -0.0375565 -0.2950805 -0.1433847 2.1495781 0.1298223 -0.1029509 -0.2371133 2.6899615 59 W 2.3057596 0.0375565 -0.2950805 0.1433847 2.1495781 -0.1298223 -0.1029509 0.2371133 2.6899615 60 W 2.3057596 -0.0375565 0.2950805 -0.1433847 2.1495781 -0.1298223 0.1029509 0.2371133 2.6899615 61 W 2.3057596 0.0375565 0.2950805 0.1433847 2.1495781 0.1298223 0.1029509 -0.2371133 2.6899615 62 W 2.3057596 -0.0375565 -0.2950805 -0.1433847 2.1495781 0.1298223 -0.1029509 -0.2371133 2.6899615 63 W 2.3057596 0.0375565 -0.2950805 0.1433847 2.1495781 -0.1298223 -0.1029509 0.2371133 2.6899615 64 W 2.3057596 -0.0375565 0.2950805 -0.1433847 2.1495781 -0.1298223 0.1029509 0.2371133 2.6899615 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) --------------------------- 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 ... [ 5 4 5 ] 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: 0.37, Number of G-points: 283, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.473 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.699 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.045 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.304 ( 0.000 0.000 0.000) 0.000 4.305 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.358 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 0.000 0.000) 0.000 4.487 ( 0.000 0.000 0.000) 0.000 4.513 ( 0.000 0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.743 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 5.335 ( 0.000 0.000 0.000) 0.000 5.378 ( 0.000 0.000 0.000) 0.000 5.389 ( 0.000 0.000 0.000) 0.000 5.453 ( 0.000 0.000 0.000) 0.000 5.483 ( 0.000 0.000 0.000) 0.000 5.585 ( 0.000 0.000 0.000) 0.000 5.708 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.868 ( 0.000 0.000 0.000) 0.000 5.972 ( 0.000 0.000 0.000) 0.000 6.001 ( 0.000 0.000 0.000) 0.000 6.059 ( 0.000 0.000 0.000) 0.000 6.130 ( 0.000 0.000 0.000) 0.000 6.158 ( 0.000 0.000 0.000) 0.000 6.206 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.556 ( 0.000 0.000 0.000) 0.000 6.787 ( 0.000 0.000 0.000) 0.000 6.824 ( 0.000 0.000 0.000) 0.000 7.006 ( 0.000 0.000 0.000) 0.000 7.037 ( 0.000 0.000 0.000) 0.000 7.053 ( 0.000 0.000 0.000) 0.000 7.183 ( 0.000 0.000 0.000) 0.000 7.244 ( 0.000 0.000 0.000) 0.000 9.639 ( 0.000 0.000 0.000) 0.000 9.687 ( 0.000 0.000 0.000) 0.000 9.736 ( 0.000 0.000 0.000) 0.000 9.788 ( 0.000 0.000 0.000) 0.000 9.859 ( 0.000 0.000 0.000) 0.000 9.909 ( 0.000 0.000 0.000) 0.000 9.918 ( 0.000 0.000 0.000) 0.000 9.958 ( 0.000 0.000 0.000) 0.000 9.961 ( 0.000 0.000 0.000) 0.000 9.978 ( 0.000 0.000 0.000) 0.000 10.033 ( 0.000 0.000 0.000) 0.000 10.043 ( 0.000 0.000 0.000) 0.000 10.122 ( 0.000 0.000 0.000) 0.000 10.145 ( 0.000 0.000 0.000) 0.000 10.145 ( 0.000 0.000 0.000) 0.000 10.232 ( 0.000 0.000 0.000) 0.000 10.285 ( 0.000 0.000 0.000) 0.000 10.415 ( 0.000 0.000 0.000) 0.000 10.450 ( 0.000 0.000 0.000) 0.000 10.569 ( 0.000 0.000 0.000) 0.000 10.589 ( 0.000 0.000 0.000) 0.000 10.652 ( 0.000 0.000 0.000) 0.000 10.835 ( 0.000 0.000 0.000) 0.000 10.954 ( 0.000 0.000 0.000) 0.000 11.014 ( 0.000 0.000 0.000) 0.000 11.090 ( 0.000 0.000 0.000) 0.000 11.106 ( 0.000 0.000 0.000) 0.000 11.189 ( 0.000 0.000 0.000) 0.000 11.194 ( 0.000 0.000 0.000) 0.000 11.232 ( 0.000 0.000 0.000) 0.000 11.485 ( 0.000 0.000 0.000) 0.000 11.541 ( 0.000 0.000 0.000) 0.000 11.559 ( 0.000 0.000 0.000) 0.000 11.987 ( 0.000 0.000 0.000) 0.000 12.057 ( 0.000 0.000 0.000) 0.000 12.085 ( 0.000 0.000 0.000) 0.000 12.102 ( 0.000 0.000 0.000) 0.000 12.108 ( 0.000 0.000 0.000) 0.000 12.139 ( 0.000 0.000 0.000) 0.000 12.338 ( 0.000 0.000 0.000) 0.000 20.664 ( 0.000 0.000 0.000) 0.000 20.754 ( 0.000 0.000 0.000) 0.000 20.883 ( 0.000 0.000 0.000) 0.000 21.009 ( 0.000 0.000 0.000) 0.000 21.020 ( 0.000 0.000 0.000) 0.000 21.077 ( 0.000 0.000 0.000) 0.000 21.133 ( 0.000 0.000 0.000) 0.000 21.355 ( 0.000 0.000 0.000) 0.000 21.387 ( 0.000 0.000 0.000) 0.000 21.400 ( 0.000 0.000 0.000) 0.000 21.483 ( 0.000 0.000 0.000) 0.000 21.511 ( 0.000 0.000 0.000) 0.000 21.549 ( 0.000 0.000 0.000) 0.000 21.618 ( 0.000 0.000 0.000) 0.000 21.647 ( 0.000 0.000 0.000) 0.000 21.756 ( 0.000 0.000 0.000) 0.000 21.798 ( 0.000 0.000 0.000) 0.000 22.036 ( 0.000 0.000 0.000) 0.000 22.450 ( 0.000 0.000 0.000) 0.000 22.643 ( 0.000 0.000 0.000) 0.000 22.719 ( 0.000 0.000 0.000) 0.000 22.749 ( 0.000 0.000 0.000) 0.000 23.163 ( 0.000 0.000 0.000) 0.000 23.189 ( 0.000 0.000 0.000) 0.000 26.173 ( 0.000 0.000 0.000) 0.000 26.188 ( 0.000 0.000 0.000) 0.000 26.201 ( 0.000 0.000 0.000) 0.000 26.222 ( 0.000 0.000 0.000) 0.000 26.237 ( 0.000 0.000 0.000) 0.000 26.261 ( 0.000 0.000 0.000) 0.000 26.297 ( 0.000 0.000 0.000) 0.000 26.349 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 15.865 0.000 0.000) 15.865 0.410 ( 21.347 0.000 0.000) 21.347 0.689 ( 31.201 0.000 0.000) 31.201 0.965 ( 3.810 0.000 0.000) 3.810 1.146 ( -3.074 0.000 0.000) 3.074 1.262 ( -0.210 0.000 0.000) 0.210 1.301 ( 4.487 0.000 0.000) 4.487 1.301 ( 5.974 0.000 0.000) 5.974 1.419 ( 4.843 0.000 0.000) 4.843 1.461 ( -4.832 0.000 0.000) 4.832 1.484 ( 0.816 0.000 0.000) 0.816 1.568 ( 3.570 0.000 0.000) 3.570 1.621 ( -14.682 0.000 0.000) 14.682 1.688 ( -3.370 0.000 0.000) 3.370 1.689 ( 5.492 0.000 0.000) 5.492 1.804 ( 1.465 0.000 0.000) 1.465 1.814 ( 1.115 0.000 0.000) 1.115 1.819 ( -4.212 0.000 0.000) 4.212 1.877 ( -0.835 0.000 0.000) 0.835 1.902 ( -3.072 0.000 0.000) 3.072 1.955 ( -0.327 0.000 0.000) 0.327 2.007 ( -1.033 0.000 0.000) 1.033 2.028 ( 2.768 0.000 0.000) 2.768 2.033 ( -5.953 0.000 0.000) 5.953 2.043 ( 1.505 0.000 0.000) 1.505 2.153 ( -2.972 0.000 0.000) 2.972 2.158 ( -1.178 0.000 0.000) 1.178 2.246 ( -0.619 0.000 0.000) 0.619 2.249 ( -0.193 0.000 0.000) 0.193 2.261 ( 3.794 0.000 0.000) 3.794 2.352 ( 5.939 0.000 0.000) 5.939 2.406 ( -0.600 0.000 0.000) 0.600 2.412 ( 4.056 0.000 0.000) 4.056 2.435 ( -1.938 0.000 0.000) 1.938 2.554 ( 0.439 0.000 0.000) 0.439 2.555 ( 6.351 0.000 0.000) 6.351 2.608 ( -4.129 0.000 0.000) 4.129 2.617 ( 8.659 0.000 0.000) 8.659 2.678 ( 8.513 0.000 0.000) 8.513 2.716 ( -2.037 0.000 0.000) 2.037 2.724 ( 6.394 0.000 0.000) 6.394 2.758 ( 1.435 0.000 0.000) 1.435 2.773 ( -3.784 0.000 0.000) 3.784 2.798 ( 1.800 0.000 0.000) 1.800 2.859 ( -2.353 0.000 0.000) 2.353 2.864 ( 1.385 0.000 0.000) 1.385 2.921 ( -7.649 0.000 0.000) 7.649 2.999 ( -1.637 0.000 0.000) 1.637 3.035 ( -0.934 0.000 0.000) 0.934 3.058 ( 3.114 0.000 0.000) 3.114 3.077 ( 7.349 0.000 0.000) 7.349 3.113 ( -5.298 0.000 0.000) 5.298 3.151 ( -1.894 0.000 0.000) 1.894 3.189 ( -0.124 0.000 0.000) 0.124 3.205 ( -2.553 0.000 0.000) 2.553 3.230 ( 0.679 0.000 0.000) 0.679 3.250 ( -6.664 0.000 0.000) 6.664 3.282 ( 1.746 0.000 0.000) 1.746 3.372 ( -5.519 0.000 0.000) 5.519 3.387 ( -9.352 0.000 0.000) 9.352 3.393 ( -3.264 0.000 0.000) 3.264 3.436 ( -4.689 0.000 0.000) 4.689 3.446 ( -1.991 0.000 0.000) 1.991 3.447 ( -5.448 0.000 0.000) 5.448 3.469 ( 4.580 0.000 0.000) 4.580 3.489 ( -5.138 0.000 0.000) 5.138 3.531 ( -17.176 0.000 0.000) 17.176 3.668 ( 3.221 0.000 0.000) 3.221 3.686 ( 0.855 0.000 0.000) 0.855 3.687 ( -3.812 0.000 0.000) 3.812 3.814 ( 0.762 0.000 0.000) 0.762 3.931 ( 0.743 0.000 0.000) 0.743 3.935 ( -4.185 0.000 0.000) 4.185 3.975 ( -3.176 0.000 0.000) 3.176 3.987 ( 4.967 0.000 0.000) 4.967 3.991 ( -3.367 0.000 0.000) 3.367 4.001 ( 0.215 0.000 0.000) 0.215 4.085 ( -2.342 0.000 0.000) 2.342 4.114 ( -6.934 0.000 0.000) 6.934 4.158 ( 4.487 0.000 0.000) 4.487 4.276 ( -1.799 0.000 0.000) 1.799 4.309 ( 0.705 0.000 0.000) 0.705 4.323 ( 0.787 0.000 0.000) 0.787 4.391 ( 5.162 0.000 0.000) 5.162 4.406 ( -2.371 0.000 0.000) 2.371 4.418 ( 6.095 0.000 0.000) 6.095 4.464 ( -0.460 0.000 0.000) 0.460 4.475 ( 6.801 0.000 0.000) 6.801 4.520 ( 3.078 0.000 0.000) 3.078 4.520 ( -1.558 0.000 0.000) 1.558 4.593 ( 0.894 0.000 0.000) 0.894 4.638 ( 12.999 0.000 0.000) 12.999 4.648 ( 2.497 0.000 0.000) 2.497 4.746 ( -0.119 0.000 0.000) 0.119 4.804 ( -4.210 0.000 0.000) 4.210 5.238 ( -5.340 0.000 0.000) 5.340 5.307 ( -1.744 0.000 0.000) 1.744 5.377 ( -1.344 0.000 0.000) 1.344 5.431 ( 4.908 0.000 0.000) 4.908 5.470 ( 1.714 0.000 0.000) 1.714 5.538 ( 4.276 0.000 0.000) 4.276 5.602 ( 1.378 0.000 0.000) 1.378 5.682 ( -2.409 0.000 0.000) 2.409 5.819 ( -3.575 0.000 0.000) 3.575 5.880 ( 1.330 0.000 0.000) 1.330 5.990 ( -0.949 0.000 0.000) 0.949 5.996 ( 2.348 0.000 0.000) 2.348 6.077 ( 1.779 0.000 0.000) 1.779 6.169 ( -1.909 0.000 0.000) 1.909 6.185 ( 2.784 0.000 0.000) 2.784 6.266 ( 5.060 0.000 0.000) 5.060 6.278 ( -2.793 0.000 0.000) 2.793 6.617 ( 6.276 0.000 0.000) 6.276 6.748 ( -2.565 0.000 0.000) 2.565 6.883 ( 5.193 0.000 0.000) 5.193 7.033 ( 2.014 0.000 0.000) 2.014 7.046 ( -0.465 0.000 0.000) 0.465 7.049 ( -0.653 0.000 0.000) 0.653 7.136 ( -4.585 0.000 0.000) 4.585 7.173 ( -6.807 0.000 0.000) 6.807 9.638 ( -0.095 0.000 0.000) 0.095 9.669 ( -1.474 0.000 0.000) 1.474 9.750 ( 1.674 0.000 0.000) 1.674 9.800 ( 1.272 0.000 0.000) 1.272 9.873 ( -0.749 0.000 0.000) 0.749 9.934 ( -2.244 0.000 0.000) 2.244 9.940 ( -1.846 0.000 0.000) 1.846 9.948 ( 2.762 0.000 0.000) 2.762 9.979 ( 0.888 0.000 0.000) 0.888 9.998 ( 1.561 0.000 0.000) 1.561 10.031 ( -0.836 0.000 0.000) 0.836 10.110 ( 6.131 0.000 0.000) 6.131 10.119 ( -3.282 0.000 0.000) 3.282 10.161 ( -5.355 0.000 0.000) 5.355 10.177 ( 4.917 0.000 0.000) 4.917 10.313 ( -0.301 0.000 0.000) 0.301 10.342 ( -5.482 0.000 0.000) 5.482 10.400 ( -1.226 0.000 0.000) 1.226 10.610 ( 1.636 0.000 0.000) 1.636 10.659 ( 0.630 0.000 0.000) 0.630 10.666 ( 6.801 0.000 0.000) 6.801 10.703 ( -0.879 0.000 0.000) 0.879 10.801 ( -2.894 0.000 0.000) 2.894 10.983 ( 2.540 0.000 0.000) 2.540 11.045 ( 3.660 0.000 0.000) 3.660 11.072 ( -1.263 0.000 0.000) 1.263 11.143 ( -4.603 0.000 0.000) 4.603 11.191 ( -0.093 0.000 0.000) 0.093 11.223 ( -1.339 0.000 0.000) 1.339 11.314 ( 6.968 0.000 0.000) 6.968 11.423 ( -4.739 0.000 0.000) 4.739 11.618 ( 5.779 0.000 0.000) 5.779 11.641 ( 8.074 0.000 0.000) 8.074 11.881 ( -8.492 0.000 0.000) 8.492 12.056 ( -5.082 0.000 0.000) 5.082 12.083 ( -2.389 0.000 0.000) 2.389 12.096 ( 1.858 0.000 0.000) 1.858 12.176 ( 3.381 0.000 0.000) 3.381 12.181 ( -2.502 0.000 0.000) 2.502 12.327 ( -1.123 0.000 0.000) 1.123 20.690 ( 2.548 0.000 0.000) 2.548 20.781 ( 2.149 0.000 0.000) 2.149 20.860 ( -1.973 0.000 0.000) 1.973 20.931 ( -4.336 0.000 0.000) 4.336 21.087 ( 1.463 0.000 0.000) 1.463 21.090 ( 3.241 0.000 0.000) 3.241 21.153 ( 0.108 0.000 0.000) 0.108 21.329 ( -2.682 0.000 0.000) 2.682 21.391 ( 0.451 0.000 0.000) 0.451 21.409 ( 1.049 0.000 0.000) 1.049 21.468 ( -1.393 0.000 0.000) 1.393 21.571 ( 2.170 0.000 0.000) 2.170 21.626 ( 0.713 0.000 0.000) 0.713 21.644 ( -0.237 0.000 0.000) 0.237 21.692 ( -5.834 0.000 0.000) 5.834 21.775 ( -2.307 0.000 0.000) 2.307 22.030 ( 0.047 0.000 0.000) 0.047 22.253 ( -3.996 0.000 0.000) 3.996 22.467 ( 1.927 0.000 0.000) 1.927 22.687 ( -3.111 0.000 0.000) 3.111 22.732 ( 8.097 0.000 0.000) 8.097 23.158 ( -3.211 0.000 0.000) 3.211 23.209 ( 4.431 0.000 0.000) 4.431 23.520 ( -3.326 0.000 0.000) 3.326 26.172 ( -0.031 0.000 0.000) 0.031 26.181 ( -0.478 0.000 0.000) 0.478 26.196 ( -0.519 0.000 0.000) 0.519 26.211 ( -1.003 0.000 0.000) 1.003 26.245 ( 0.682 0.000 0.000) 0.682 26.261 ( 0.004 0.000 0.000) 0.004 26.307 ( 0.926 0.000 0.000) 0.926 26.350 ( -0.045 0.000 0.000) 0.045 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 15.448 0.000 0.000) 15.448 0.823 ( 21.099 0.000 0.000) 21.099 0.884 ( -11.645 0.000 0.000) 11.645 1.108 ( 8.301 0.000 0.000) 8.301 1.181 ( 4.975 0.000 0.000) 4.975 1.247 ( -1.751 0.000 0.000) 1.751 1.259 ( -13.238 0.000 0.000) 13.238 1.305 ( -2.802 0.000 0.000) 2.802 1.418 ( 1.251 0.000 0.000) 1.251 1.465 ( -1.233 0.000 0.000) 1.233 1.503 ( 1.769 0.000 0.000) 1.769 1.519 ( 3.568 0.000 0.000) 3.568 1.618 ( 1.934 0.000 0.000) 1.934 1.642 ( -1.041 0.000 0.000) 1.041 1.757 ( 0.481 0.000 0.000) 0.481 1.777 ( 1.800 0.000 0.000) 1.800 1.781 ( -2.863 0.000 0.000) 2.863 1.819 ( -1.190 0.000 0.000) 1.190 1.886 ( 1.766 0.000 0.000) 1.766 1.887 ( 2.653 0.000 0.000) 2.653 1.949 ( -0.974 0.000 0.000) 0.974 1.991 ( -5.385 0.000 0.000) 5.385 2.038 ( 5.184 0.000 0.000) 5.184 2.087 ( 2.757 0.000 0.000) 2.757 2.095 ( 7.970 0.000 0.000) 7.970 2.120 ( -0.008 0.000 0.000) 0.008 2.125 ( -0.650 0.000 0.000) 0.650 2.232 ( -0.341 0.000 0.000) 0.341 2.317 ( 7.418 0.000 0.000) 7.418 2.337 ( 3.432 0.000 0.000) 3.432 2.398 ( -1.302 0.000 0.000) 1.302 2.403 ( -3.818 0.000 0.000) 3.818 2.434 ( -5.391 0.000 0.000) 5.391 2.493 ( -7.472 0.000 0.000) 7.472 2.518 ( -2.224 0.000 0.000) 2.224 2.519 ( 1.972 0.000 0.000) 1.972 2.541 ( 9.968 0.000 0.000) 9.968 2.670 ( -0.633 0.000 0.000) 0.633 2.729 ( -3.415 0.000 0.000) 3.415 2.757 ( 4.592 0.000 0.000) 4.592 2.769 ( -3.573 0.000 0.000) 3.573 2.780 ( -1.321 0.000 0.000) 1.321 2.781 ( 0.648 0.000 0.000) 0.648 2.799 ( -3.156 0.000 0.000) 3.156 2.827 ( 6.103 0.000 0.000) 6.103 2.908 ( 3.521 0.000 0.000) 3.521 2.945 ( -6.568 0.000 0.000) 6.568 2.969 ( -1.236 0.000 0.000) 1.236 2.975 ( -4.507 0.000 0.000) 4.507 2.995 ( -12.145 0.000 0.000) 12.145 3.048 ( 7.810 0.000 0.000) 7.810 3.116 ( -0.256 0.000 0.000) 0.256 3.156 ( -2.493 0.000 0.000) 2.493 3.159 ( 0.694 0.000 0.000) 0.694 3.181 ( 8.199 0.000 0.000) 8.199 3.237 ( -4.473 0.000 0.000) 4.473 3.254 ( 8.042 0.000 0.000) 8.042 3.268 ( -9.624 0.000 0.000) 9.624 3.280 ( 4.609 0.000 0.000) 4.609 3.290 ( -0.882 0.000 0.000) 0.882 3.294 ( -1.395 0.000 0.000) 1.395 3.328 ( -1.880 0.000 0.000) 1.880 3.363 ( -2.556 0.000 0.000) 2.556 3.369 ( -6.498 0.000 0.000) 6.498 3.388 ( -1.058 0.000 0.000) 1.058 3.452 ( -2.545 0.000 0.000) 2.545 3.540 ( 3.600 0.000 0.000) 3.600 3.644 ( 0.893 0.000 0.000) 0.893 3.648 ( -6.690 0.000 0.000) 6.690 3.753 ( 5.748 0.000 0.000) 5.748 3.758 ( -10.539 0.000 0.000) 10.539 3.813 ( 3.022 0.000 0.000) 3.022 3.883 ( -6.649 0.000 0.000) 6.649 3.901 ( -4.446 0.000 0.000) 4.446 3.996 ( 0.212 0.000 0.000) 0.212 4.017 ( -2.162 0.000 0.000) 2.162 4.018 ( 6.543 0.000 0.000) 6.543 4.059 ( 2.142 0.000 0.000) 2.142 4.083 ( -0.559 0.000 0.000) 0.559 4.141 ( -5.203 0.000 0.000) 5.203 4.267 ( 0.950 0.000 0.000) 0.950 4.298 ( -1.663 0.000 0.000) 1.663 4.357 ( 1.449 0.000 0.000) 1.449 4.369 ( -0.779 0.000 0.000) 0.779 4.478 ( 1.918 0.000 0.000) 1.918 4.486 ( 0.986 0.000 0.000) 0.986 4.532 ( 3.630 0.000 0.000) 3.630 4.536 ( 5.749 0.000 0.000) 5.749 4.574 ( 0.898 0.000 0.000) 0.898 4.592 ( 5.383 0.000 0.000) 5.383 4.603 ( -0.765 0.000 0.000) 0.765 4.677 ( 1.549 0.000 0.000) 1.549 4.700 ( -6.009 0.000 0.000) 6.009 4.723 ( -2.301 0.000 0.000) 2.301 4.889 ( 12.013 0.000 0.000) 12.013 5.095 ( -9.238 0.000 0.000) 9.238 5.298 ( 1.039 0.000 0.000) 1.039 5.337 ( -2.503 0.000 0.000) 2.503 5.514 ( 2.644 0.000 0.000) 2.644 5.530 ( 3.326 0.000 0.000) 3.326 5.606 ( 2.169 0.000 0.000) 2.169 5.622 ( 0.331 0.000 0.000) 0.331 5.642 ( 0.073 0.000 0.000) 0.073 5.723 ( -5.876 0.000 0.000) 5.876 5.921 ( 2.660 0.000 0.000) 2.660 5.965 ( -1.711 0.000 0.000) 1.711 6.054 ( 3.435 0.000 0.000) 3.435 6.119 ( -3.111 0.000 0.000) 3.111 6.129 ( 3.554 0.000 0.000) 3.554 6.207 ( -4.225 0.000 0.000) 4.225 6.259 ( 4.475 0.000 0.000) 4.475 6.325 ( -0.779 0.000 0.000) 0.779 6.769 ( 6.317 0.000 0.000) 6.317 6.783 ( 10.057 0.000 0.000) 10.057 6.953 ( -10.252 0.000 0.000) 10.252 6.971 ( -8.296 0.000 0.000) 8.296 6.987 ( 4.854 0.000 0.000) 4.854 7.057 ( -2.668 0.000 0.000) 2.668 7.063 ( 0.999 0.000 0.000) 0.999 7.078 ( -1.130 0.000 0.000) 1.130 9.637 ( 0.060 0.000 0.000) 0.060 9.645 ( -0.874 0.000 0.000) 0.874 9.812 ( 4.988 0.000 0.000) 4.988 9.835 ( 2.215 0.000 0.000) 2.215 9.875 ( 0.965 0.000 0.000) 0.965 9.884 ( -2.742 0.000 0.000) 2.742 9.900 ( -2.127 0.000 0.000) 2.127 9.945 ( -7.358 0.000 0.000) 7.358 10.004 ( 2.769 0.000 0.000) 2.769 10.031 ( 4.765 0.000 0.000) 4.765 10.040 ( 2.599 0.000 0.000) 2.599 10.050 ( -2.172 0.000 0.000) 2.172 10.093 ( -2.808 0.000 0.000) 2.808 10.161 ( -8.348 0.000 0.000) 8.348 10.251 ( 7.452 0.000 0.000) 7.452 10.280 ( 5.172 0.000 0.000) 5.172 10.349 ( -1.574 0.000 0.000) 1.574 10.362 ( -3.048 0.000 0.000) 3.048 10.643 ( 1.740 0.000 0.000) 1.740 10.671 ( 0.658 0.000 0.000) 0.658 10.677 ( -1.697 0.000 0.000) 1.697 10.700 ( -2.611 0.000 0.000) 2.611 10.854 ( 8.430 0.000 0.000) 8.430 11.009 ( -4.611 0.000 0.000) 4.611 11.042 ( -1.471 0.000 0.000) 1.471 11.053 ( -0.745 0.000 0.000) 0.745 11.158 ( 7.488 0.000 0.000) 7.488 11.187 ( -0.179 0.000 0.000) 0.179 11.193 ( -1.124 0.000 0.000) 1.124 11.306 ( -7.242 0.000 0.000) 7.242 11.483 ( 10.104 0.000 0.000) 10.104 11.689 ( -10.731 0.000 0.000) 10.731 11.761 ( 8.437 0.000 0.000) 8.437 11.820 ( 9.612 0.000 0.000) 9.612 11.925 ( -8.075 0.000 0.000) 8.075 11.989 ( -7.296 0.000 0.000) 7.296 12.120 ( 0.911 0.000 0.000) 0.911 12.140 ( -1.397 0.000 0.000) 1.397 12.245 ( 3.287 0.000 0.000) 3.287 12.297 ( -2.063 0.000 0.000) 2.063 20.758 ( 4.278 0.000 0.000) 4.278 20.811 ( 0.791 0.000 0.000) 0.791 20.826 ( -1.191 0.000 0.000) 1.191 20.845 ( -4.576 0.000 0.000) 4.576 21.135 ( 1.504 0.000 0.000) 1.504 21.151 ( 5.090 0.000 0.000) 5.090 21.152 ( -0.322 0.000 0.000) 0.322 21.255 ( -4.891 0.000 0.000) 4.891 21.406 ( 1.162 0.000 0.000) 1.162 21.435 ( -1.783 0.000 0.000) 1.783 21.450 ( 3.493 0.000 0.000) 3.493 21.549 ( -6.218 0.000 0.000) 6.218 21.637 ( 0.287 0.000 0.000) 0.287 21.640 ( -0.170 0.000 0.000) 0.170 21.644 ( 3.246 0.000 0.000) 3.246 21.716 ( -3.660 0.000 0.000) 3.660 22.062 ( 3.502 0.000 0.000) 3.502 22.155 ( -5.546 0.000 0.000) 5.546 22.525 ( 3.915 0.000 0.000) 3.915 22.610 ( -4.536 0.000 0.000) 4.536 22.908 ( 9.173 0.000 0.000) 9.173 23.064 ( -6.602 0.000 0.000) 6.602 23.316 ( 6.139 0.000 0.000) 6.139 23.432 ( -5.546 0.000 0.000) 5.546 26.176 ( 0.459 0.000 0.000) 0.459 26.177 ( 0.088 0.000 0.000) 0.088 26.184 ( -0.590 0.000 0.000) 0.590 26.190 ( -1.008 0.000 0.000) 1.008 26.256 ( 0.396 0.000 0.000) 0.396 26.261 ( -0.086 0.000 0.000) 0.086 26.327 ( 1.041 0.000 0.000) 1.041 26.344 ( -0.591 0.000 0.000) 0.591 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 0.000 16.028 0.000) 16.028 0.334 ( 0.000 16.045 0.000) 16.045 0.708 ( 0.000 27.836 0.000) 27.836 0.859 ( 0.000 -5.783 0.000) 5.783 1.033 ( 0.000 -8.164 0.000) 8.164 1.190 ( 0.000 0.887 0.000) 0.887 1.280 ( 0.000 1.646 0.000) 1.646 1.307 ( 0.000 -7.606 0.000) 7.606 1.396 ( 0.000 8.575 0.000) 8.575 1.492 ( 0.000 4.650 0.000) 4.650 1.531 ( 0.000 1.311 0.000) 1.311 1.552 ( 0.000 2.074 0.000) 2.074 1.697 ( 0.000 -1.200 0.000) 1.200 1.713 ( 0.000 -4.169 0.000) 4.169 1.735 ( 0.000 -5.986 0.000) 5.986 1.776 ( 0.000 0.545 0.000) 0.545 1.782 ( 0.000 2.228 0.000) 2.228 1.789 ( 0.000 -2.135 0.000) 2.135 1.820 ( 0.000 1.044 0.000) 1.044 1.923 ( 0.000 0.375 0.000) 0.375 1.977 ( 0.000 -3.087 0.000) 3.087 1.991 ( 0.000 2.101 0.000) 2.101 2.036 ( 0.000 0.748 0.000) 0.748 2.061 ( 0.000 -0.462 0.000) 0.462 2.113 ( 0.000 -1.825 0.000) 1.825 2.115 ( 0.000 -5.185 0.000) 5.185 2.202 ( 0.000 1.083 0.000) 1.083 2.248 ( 0.000 -9.590 0.000) 9.590 2.257 ( 0.000 3.866 0.000) 3.866 2.283 ( 0.000 3.686 0.000) 3.686 2.285 ( 0.000 -3.622 0.000) 3.622 2.289 ( 0.000 -0.277 0.000) 0.277 2.360 ( 0.000 -4.093 0.000) 4.093 2.437 ( 0.000 -2.218 0.000) 2.218 2.512 ( 0.000 4.117 0.000) 4.117 2.562 ( 0.000 4.842 0.000) 4.842 2.564 ( 0.000 1.271 0.000) 1.271 2.576 ( 0.000 6.235 0.000) 6.235 2.607 ( 0.000 1.211 0.000) 1.211 2.673 ( 0.000 1.727 0.000) 1.727 2.718 ( 0.000 -1.431 0.000) 1.431 2.739 ( 0.000 1.848 0.000) 1.848 2.821 ( 0.000 1.796 0.000) 1.796 2.833 ( 0.000 3.372 0.000) 3.372 2.843 ( 0.000 -3.086 0.000) 3.086 2.880 ( 0.000 -0.361 0.000) 0.361 2.980 ( 0.000 -1.702 0.000) 1.702 2.998 ( 0.000 -1.433 0.000) 1.433 3.024 ( 0.000 -0.140 0.000) 0.140 3.071 ( 0.000 3.176 0.000) 3.176 3.099 ( 0.000 -5.285 0.000) 5.285 3.106 ( 0.000 4.382 0.000) 4.382 3.165 ( 0.000 1.238 0.000) 1.238 3.199 ( 0.000 -2.999 0.000) 2.999 3.208 ( 0.000 -4.867 0.000) 4.867 3.251 ( 0.000 -0.713 0.000) 0.713 3.286 ( 0.000 0.883 0.000) 0.883 3.354 ( 0.000 -0.200 0.000) 0.200 3.362 ( 0.000 -5.634 0.000) 5.634 3.379 ( 0.000 -1.322 0.000) 1.322 3.382 ( 0.000 -3.788 0.000) 3.788 3.441 ( 0.000 -5.138 0.000) 5.138 3.465 ( 0.000 0.883 0.000) 0.883 3.481 ( 0.000 -0.839 0.000) 0.839 3.489 ( 0.000 3.219 0.000) 3.219 3.669 ( 0.000 -2.387 0.000) 2.387 3.682 ( 0.000 4.255 0.000) 4.255 3.728 ( 0.000 2.075 0.000) 2.075 3.744 ( 0.000 0.893 0.000) 0.893 3.749 ( 0.000 -0.555 0.000) 0.555 3.811 ( 0.000 0.738 0.000) 0.738 3.831 ( 0.000 0.630 0.000) 0.630 3.857 ( 0.000 -2.660 0.000) 2.660 3.882 ( 0.000 -1.269 0.000) 1.269 3.966 ( 0.000 -1.765 0.000) 1.765 3.974 ( 0.000 -0.516 0.000) 0.516 4.007 ( 0.000 -0.874 0.000) 0.874 4.076 ( 0.000 -3.737 0.000) 3.737 4.174 ( 0.000 2.515 0.000) 2.515 4.257 ( 0.000 -1.639 0.000) 1.639 4.313 ( 0.000 1.384 0.000) 1.384 4.330 ( 0.000 -0.074 0.000) 0.074 4.345 ( 0.000 4.222 0.000) 4.222 4.349 ( 0.000 3.465 0.000) 3.465 4.374 ( 0.000 1.134 0.000) 1.134 4.451 ( 0.000 4.756 0.000) 4.756 4.459 ( 0.000 -1.778 0.000) 1.778 4.469 ( 0.000 1.162 0.000) 1.162 4.483 ( 0.000 0.839 0.000) 0.839 4.515 ( 0.000 0.346 0.000) 0.346 4.548 ( 0.000 2.226 0.000) 2.226 4.557 ( 0.000 -2.424 0.000) 2.424 4.575 ( 0.000 -1.894 0.000) 1.894 4.749 ( 0.000 -0.641 0.000) 0.641 4.915 ( 0.000 4.883 0.000) 4.883 5.062 ( 0.000 -1.201 0.000) 1.201 5.374 ( 0.000 -0.281 0.000) 0.281 5.381 ( 0.000 -0.587 0.000) 0.587 5.418 ( 0.000 -0.502 0.000) 0.502 5.471 ( 0.000 -1.208 0.000) 1.208 5.521 ( 0.000 5.429 0.000) 5.429 5.632 ( 0.000 4.202 0.000) 4.202 5.743 ( 0.000 1.881 0.000) 1.881 5.757 ( 0.000 -2.618 0.000) 2.618 5.926 ( 0.000 1.847 0.000) 1.847 5.939 ( 0.000 -2.036 0.000) 2.036 5.991 ( 0.000 -2.915 0.000) 2.915 6.056 ( 0.000 2.684 0.000) 2.684 6.082 ( 0.000 -3.956 0.000) 3.956 6.143 ( 0.000 -0.651 0.000) 0.651 6.220 ( 0.000 -0.098 0.000) 0.098 6.259 ( 0.000 -4.019 0.000) 4.019 6.571 ( 0.000 1.414 0.000) 1.414 6.705 ( 0.000 -5.104 0.000) 5.104 6.876 ( 0.000 2.741 0.000) 2.741 6.984 ( 0.000 -1.997 0.000) 1.997 7.040 ( 0.000 0.364 0.000) 0.364 7.065 ( 0.000 -0.210 0.000) 0.210 7.197 ( 0.000 1.340 0.000) 1.340 7.244 ( 0.000 -0.203 0.000) 0.203 9.720 ( 0.000 3.112 0.000) 3.112 9.738 ( 0.000 0.381 0.000) 0.381 9.773 ( 0.000 -1.094 0.000) 1.094 9.817 ( 0.000 2.227 0.000) 2.227 9.860 ( 0.000 -0.034 0.000) 0.034 9.898 ( 0.000 -0.659 0.000) 0.659 9.908 ( 0.000 -4.408 0.000) 4.408 9.945 ( 0.000 2.175 0.000) 2.175 9.989 ( 0.000 -3.809 0.000) 3.809 9.991 ( 0.000 2.630 0.000) 2.630 10.040 ( 0.000 0.510 0.000) 0.510 10.060 ( 0.000 -2.226 0.000) 2.226 10.138 ( 0.000 -0.491 0.000) 0.491 10.145 ( 0.000 1.736 0.000) 1.736 10.169 ( 0.000 1.186 0.000) 1.186 10.197 ( 0.000 -2.868 0.000) 2.868 10.329 ( 0.000 3.681 0.000) 3.681 10.441 ( 0.000 2.209 0.000) 2.209 10.445 ( 0.000 -0.696 0.000) 0.696 10.551 ( 0.000 -3.017 0.000) 3.017 10.625 ( 0.000 4.986 0.000) 4.986 10.831 ( 0.000 -1.657 0.000) 1.657 10.902 ( 0.000 -3.121 0.000) 3.121 10.919 ( 0.000 -2.641 0.000) 2.641 11.112 ( 0.000 1.813 0.000) 1.813 11.115 ( 0.000 2.550 0.000) 2.550 11.156 ( 0.000 5.527 0.000) 5.527 11.204 ( 0.000 1.038 0.000) 1.038 11.282 ( 0.000 5.838 0.000) 5.838 11.320 ( 0.000 0.005 0.000) 0.005 11.476 ( 0.000 -0.831 0.000) 0.831 11.482 ( 0.000 -3.127 0.000) 3.127 11.604 ( 0.000 2.967 0.000) 2.967 11.879 ( 0.000 -8.371 0.000) 8.371 11.993 ( 0.000 -5.190 0.000) 5.190 12.016 ( 0.000 -5.479 0.000) 5.479 12.083 ( 0.000 2.343 0.000) 2.343 12.159 ( 0.000 0.406 0.000) 0.406 12.209 ( 0.000 4.739 0.000) 4.739 12.335 ( 0.000 -0.794 0.000) 0.794 20.714 ( 0.000 4.584 0.000) 4.584 20.892 ( 0.000 1.259 0.000) 1.259 20.976 ( 0.000 1.851 0.000) 1.851 20.986 ( 0.000 -6.677 0.000) 6.677 20.994 ( 0.000 -2.383 0.000) 2.383 21.082 ( 0.000 6.483 0.000) 6.483 21.119 ( 0.000 -3.237 0.000) 3.237 21.344 ( 0.000 -0.400 0.000) 0.400 21.391 ( 0.000 -0.137 0.000) 0.137 21.405 ( 0.000 2.893 0.000) 2.893 21.435 ( 0.000 -4.522 0.000) 4.522 21.540 ( 0.000 -1.094 0.000) 1.094 21.619 ( 0.000 0.260 0.000) 0.260 21.651 ( 0.000 7.767 0.000) 7.767 21.668 ( 0.000 -4.317 0.000) 4.317 21.686 ( 0.000 3.498 0.000) 3.498 22.119 ( 0.000 6.573 0.000) 6.573 22.534 ( 0.000 -9.655 0.000) 9.655 22.561 ( 0.000 -2.126 0.000) 2.126 22.588 ( 0.000 11.728 0.000) 11.728 22.660 ( 0.000 -6.950 0.000) 6.950 23.079 ( 0.000 -7.955 0.000) 7.955 23.241 ( 0.000 4.139 0.000) 4.139 23.409 ( 0.000 -2.933 0.000) 2.933 26.193 ( 0.000 1.611 0.000) 1.611 26.203 ( 0.000 1.239 0.000) 1.239 26.216 ( 0.000 1.416 0.000) 1.416 26.236 ( 0.000 -0.162 0.000) 0.162 26.240 ( 0.000 1.721 0.000) 1.721 26.252 ( 0.000 -0.894 0.000) 0.894 26.286 ( 0.000 -1.079 0.000) 1.079 26.351 ( 0.000 -2.389 0.000) 2.389 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 15.727 9.288 0.000) 18.265 0.626 ( 16.200 13.927 0.000) 21.364 0.840 ( 14.239 15.249 0.000) 20.863 0.914 ( 4.876 -5.414 0.000) 7.286 1.135 ( 8.246 -6.448 0.000) 10.468 1.187 ( -0.771 2.944 0.000) 3.043 1.301 ( 2.741 0.940 0.000) 2.898 1.320 ( 1.161 -3.518 0.000) 3.704 1.417 ( 3.108 3.996 0.000) 5.063 1.491 ( -4.713 2.552 0.000) 5.360 1.515 ( 0.621 4.267 0.000) 4.312 1.583 ( 1.587 -0.331 0.000) 1.621 1.639 ( -8.783 1.392 0.000) 8.893 1.675 ( -3.367 1.558 0.000) 3.710 1.727 ( 1.113 -4.109 0.000) 4.257 1.743 ( -1.178 1.023 0.000) 1.560 1.757 ( 3.515 -6.330 0.000) 7.240 1.797 ( -3.643 -4.951 0.000) 6.147 1.866 ( 4.468 0.604 0.000) 4.509 1.910 ( -4.962 1.882 0.000) 5.307 1.913 ( -0.706 0.659 0.000) 0.965 2.028 ( 1.814 -2.557 0.000) 3.135 2.035 ( -2.407 0.764 0.000) 2.525 2.043 ( 0.998 1.649 0.000) 1.927 2.057 ( -0.366 -0.371 0.000) 0.521 2.099 ( -0.819 -2.667 0.000) 2.790 2.178 ( -2.607 -0.273 0.000) 2.621 2.224 ( 0.426 -3.437 0.000) 3.463 2.266 ( 1.699 2.549 0.000) 3.064 2.277 ( 1.860 -7.131 0.000) 7.370 2.285 ( -2.856 -0.606 0.000) 2.919 2.350 ( 3.726 -0.631 0.000) 3.780 2.406 ( 4.658 0.057 0.000) 4.658 2.469 ( -2.731 1.117 0.000) 2.950 2.583 ( 6.141 3.195 0.000) 6.922 2.603 ( 2.624 4.357 0.000) 5.086 2.611 ( 9.056 0.869 0.000) 9.097 2.658 ( -1.886 3.450 0.000) 3.932 2.672 ( 7.595 -0.072 0.000) 7.596 2.715 ( -1.653 -0.349 0.000) 1.689 2.725 ( 7.593 0.239 0.000) 7.597 2.756 ( -1.675 1.438 0.000) 2.208 2.790 ( 0.705 -0.983 0.000) 1.209 2.812 ( -1.943 3.708 0.000) 4.186 2.837 ( -0.824 -3.131 0.000) 3.238 2.880 ( 1.317 0.518 0.000) 1.415 2.929 ( -6.664 2.073 0.000) 6.979 2.985 ( -0.005 -1.704 0.000) 1.704 3.007 ( 2.579 -3.106 0.000) 4.037 3.030 ( -4.762 -0.228 0.000) 4.768 3.085 ( -0.058 2.739 0.000) 2.740 3.098 ( -1.444 -4.576 0.000) 4.799 3.115 ( -4.846 -2.489 0.000) 5.448 3.169 ( -3.599 3.045 0.000) 4.714 3.192 ( 0.743 0.476 0.000) 0.882 3.239 ( 1.138 -3.619 0.000) 3.793 3.265 ( -7.280 -1.392 0.000) 7.412 3.315 ( -0.805 0.091 0.000) 0.810 3.349 ( -3.844 -4.953 0.000) 6.270 3.356 ( -4.660 -1.057 0.000) 4.778 3.366 ( -1.746 -2.132 0.000) 2.756 3.393 ( -2.564 -3.395 0.000) 4.254 3.400 ( -4.520 -0.240 0.000) 4.527 3.438 ( -4.350 -1.644 0.000) 4.650 3.493 ( -5.082 1.492 0.000) 5.296 3.513 ( -8.063 -0.025 0.000) 8.063 3.559 ( -16.043 2.069 0.000) 16.176 3.590 ( 2.817 1.744 0.000) 3.314 3.689 ( -7.112 -2.250 0.000) 7.460 3.703 ( 2.682 -0.254 0.000) 2.694 3.753 ( 0.426 -1.071 0.000) 1.152 3.883 ( -0.380 -1.937 0.000) 1.974 3.884 ( 2.484 -2.775 0.000) 3.725 3.918 ( -3.836 0.509 0.000) 3.870 3.947 ( 2.649 -2.772 0.000) 3.834 3.996 ( 1.114 -0.669 0.000) 1.300 4.085 ( 3.761 0.445 0.000) 3.787 4.125 ( 3.803 -2.657 0.000) 4.639 4.148 ( -1.663 3.432 0.000) 3.814 4.171 ( -6.748 2.989 0.000) 7.380 4.307 ( -1.980 2.678 0.000) 3.331 4.348 ( 1.837 3.665 0.000) 4.100 4.373 ( -1.202 -1.063 0.000) 1.604 4.409 ( -0.606 3.614 0.000) 3.665 4.456 ( 2.732 1.385 0.000) 3.063 4.457 ( 4.092 4.141 0.000) 5.822 4.489 ( 3.209 1.336 0.000) 3.476 4.499 ( 5.358 2.964 0.000) 6.123 4.524 ( -1.438 1.568 0.000) 2.127 4.526 ( 2.501 0.885 0.000) 2.653 4.575 ( 1.727 -0.977 0.000) 1.985 4.603 ( 11.501 -3.271 0.000) 11.957 4.624 ( 2.807 -1.972 0.000) 3.430 4.753 ( -0.655 -0.743 0.000) 0.990 4.861 ( -4.866 4.857 0.000) 6.875 5.082 ( -0.807 -7.179 0.000) 7.224 5.374 ( -1.686 3.245 0.000) 3.657 5.383 ( 0.076 0.560 0.000) 0.565 5.420 ( 4.278 -0.920 0.000) 4.376 5.501 ( 1.650 1.612 0.000) 2.307 5.583 ( 4.460 2.028 0.000) 4.899 5.642 ( 0.896 3.587 0.000) 3.697 5.725 ( -1.793 2.551 0.000) 3.118 5.742 ( -2.050 -4.290 0.000) 4.755 5.917 ( 0.352 2.905 0.000) 2.926 5.961 ( 1.865 -1.842 0.000) 2.621 6.008 ( 1.379 -0.047 0.000) 1.380 6.053 ( 0.278 0.205 0.000) 0.346 6.105 ( 0.679 -4.825 0.000) 4.873 6.147 ( 0.388 -2.062 0.000) 2.098 6.242 ( -1.673 -3.270 0.000) 3.673 6.256 ( 2.700 -2.140 0.000) 3.445 6.626 ( 5.762 0.864 0.000) 5.826 6.703 ( 0.591 -3.113 0.000) 3.169 6.913 ( 3.721 2.283 0.000) 4.365 7.013 ( 2.325 -1.856 0.000) 2.975 7.042 ( -0.441 -0.074 0.000) 0.447 7.056 ( -1.006 0.005 0.000) 1.006 7.146 ( -4.881 1.129 0.000) 5.009 7.179 ( -6.264 0.244 0.000) 6.268 9.685 ( -1.757 2.643 0.000) 3.174 9.706 ( -1.242 3.339 0.000) 3.562 9.777 ( 0.236 1.127 0.000) 1.151 9.782 ( 0.946 -0.616 0.000) 1.129 9.859 ( -0.762 -1.141 0.000) 1.373 9.895 ( -1.237 -4.056 0.000) 4.240 9.951 ( 2.891 0.489 0.000) 2.933 9.963 ( -2.630 2.316 0.000) 3.504 9.990 ( 2.105 0.326 0.000) 2.131 10.030 ( -1.622 -0.177 0.000) 1.632 10.059 ( 0.608 3.327 0.000) 3.382 10.082 ( 6.897 -2.426 0.000) 7.311 10.118 ( -2.892 -0.066 0.000) 2.893 10.137 ( -4.175 -1.571 0.000) 4.461 10.183 ( 5.587 1.239 0.000) 5.723 10.332 ( -3.492 1.072 0.000) 3.652 10.345 ( 10.838 -8.696 0.000) 13.896 10.364 ( -2.512 0.733 0.000) 2.617 10.435 ( -2.362 4.374 0.000) 4.971 10.595 ( 5.371 -0.980 0.000) 5.460 10.679 ( 4.539 1.147 0.000) 4.682 10.790 ( -3.918 -2.281 0.000) 4.533 10.906 ( 0.080 1.103 0.000) 1.106 10.951 ( 2.680 -2.751 0.000) 3.841 11.097 ( -1.507 2.741 0.000) 3.128 11.105 ( -2.308 0.830 0.000) 2.452 11.159 ( -0.607 8.330 0.000) 8.352 11.194 ( -1.093 0.297 0.000) 1.133 11.202 ( -3.210 -0.134 0.000) 3.213 11.357 ( 3.573 1.323 0.000) 3.810 11.436 ( -3.525 1.132 0.000) 3.703 11.568 ( 6.781 -3.512 0.000) 7.636 11.658 ( 5.541 0.971 0.000) 5.625 11.812 ( -6.071 -5.798 0.000) 8.395 11.962 ( -2.777 -4.845 0.000) 5.584 12.023 ( -1.594 -6.870 0.000) 7.053 12.104 ( 1.788 1.559 0.000) 2.372 12.183 ( 2.211 -0.280 0.000) 2.229 12.190 ( -1.481 4.257 0.000) 4.507 12.326 ( -1.326 -1.298 0.000) 1.856 20.730 ( 1.790 3.878 0.000) 4.271 20.877 ( -1.406 1.644 0.000) 2.163 20.879 ( -3.015 2.849 0.000) 4.148 20.943 ( -3.916 0.151 0.000) 3.918 21.061 ( 4.349 -2.084 0.000) 4.822 21.115 ( 2.113 3.349 0.000) 3.960 21.135 ( 0.710 -0.621 0.000) 0.943 21.366 ( -0.679 -0.085 0.000) 0.685 21.373 ( -2.659 2.740 0.000) 3.818 21.403 ( -2.824 -4.922 0.000) 5.674 21.455 ( 5.917 -3.241 0.000) 6.746 21.586 ( 3.197 -1.742 0.000) 3.641 21.601 ( -1.055 -0.003 0.000) 1.055 21.642 ( -0.964 3.317 0.000) 3.454 21.669 ( 0.116 -1.175 0.000) 1.181 21.700 ( 0.620 2.058 0.000) 2.149 22.084 ( -2.636 6.211 0.000) 6.747 22.396 ( -12.836 4.540 0.000) 13.615 22.498 ( -0.952 -3.856 0.000) 3.972 22.590 ( -3.012 -7.309 0.000) 7.905 22.717 ( 9.580 4.392 0.000) 10.539 23.128 ( 4.754 -7.607 0.000) 8.971 23.203 ( -3.920 4.101 0.000) 5.673 23.433 ( -0.851 -5.937 0.000) 5.998 26.190 ( -0.212 1.398 0.000) 1.414 26.195 ( -0.576 1.145 0.000) 1.281 26.209 ( -0.605 1.105 0.000) 1.260 26.222 ( -0.907 0.355 0.000) 0.974 26.257 ( 0.817 1.297 0.000) 1.533 26.257 ( 0.423 -0.286 0.000) 0.511 26.297 ( 0.957 -1.022 0.000) 1.400 26.342 ( -0.457 -1.380 0.000) 1.454 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 9.417 17.821 0.000) 20.156 0.857 ( 17.818 3.381 0.000) 18.136 0.982 ( -0.445 4.592 0.000) 4.614 1.108 ( 8.577 -0.285 0.000) 8.582 1.160 ( -0.531 1.535 0.000) 1.624 1.168 ( -8.038 -2.228 0.000) 8.341 1.346 ( -5.950 1.464 0.000) 6.128 1.352 ( 0.221 2.089 0.000) 2.100 1.394 ( 1.538 -1.700 0.000) 2.293 1.397 ( -2.034 -1.126 0.000) 2.325 1.520 ( 4.696 2.516 0.000) 5.328 1.569 ( 0.309 -4.409 0.000) 4.420 1.572 ( -2.232 1.376 0.000) 2.622 1.644 ( -2.934 0.694 0.000) 3.015 1.692 ( -2.661 -5.926 0.000) 6.497 1.708 ( -2.286 -2.648 0.000) 3.498 1.829 ( 5.765 3.144 0.000) 6.566 1.861 ( 3.185 -1.902 0.000) 3.709 1.865 ( 1.911 -0.714 0.000) 2.040 1.898 ( 0.129 3.646 0.000) 3.648 1.934 ( 1.726 -1.379 0.000) 2.209 1.995 ( -3.708 -1.889 0.000) 4.162 2.026 ( 0.404 -2.451 0.000) 2.484 2.047 ( -0.826 -3.678 0.000) 3.770 2.100 ( 3.746 1.690 0.000) 4.109 2.126 ( -0.507 2.676 0.000) 2.723 2.142 ( 1.110 1.647 0.000) 1.987 2.216 ( -0.752 -1.441 0.000) 1.625 2.291 ( 7.714 -1.743 0.000) 7.909 2.336 ( 5.289 1.109 0.000) 5.404 2.393 ( 4.263 0.058 0.000) 4.264 2.415 ( 1.580 -0.931 0.000) 1.833 2.444 ( 2.199 0.632 0.000) 2.288 2.485 ( 3.005 -3.251 0.000) 4.427 2.536 ( -10.957 3.021 0.000) 11.366 2.566 ( -0.963 3.911 0.000) 4.028 2.618 ( -3.757 1.342 0.000) 3.990 2.640 ( -0.978 3.614 0.000) 3.744 2.686 ( -2.245 -0.117 0.000) 2.248 2.690 ( -5.879 -4.165 0.000) 7.205 2.801 ( 0.016 0.475 0.000) 0.475 2.804 ( 0.741 3.216 0.000) 3.301 2.820 ( 3.726 1.403 0.000) 3.981 2.857 ( -1.156 3.063 0.000) 3.274 2.876 ( 2.483 -1.868 0.000) 3.107 2.877 ( 6.879 2.917 0.000) 7.472 2.915 ( -3.326 -2.455 0.000) 4.134 2.960 ( -5.531 0.709 0.000) 5.577 3.005 ( 5.727 -2.335 0.000) 6.185 3.028 ( -3.340 2.785 0.000) 4.348 3.050 ( 0.675 0.738 0.000) 1.000 3.089 ( 2.729 -4.476 0.000) 5.242 3.101 ( -5.640 -2.172 0.000) 6.044 3.117 ( 1.723 -0.607 0.000) 1.827 3.136 ( 3.470 -2.901 0.000) 4.523 3.174 ( 0.878 -2.335 0.000) 2.495 3.182 ( -2.680 -0.774 0.000) 2.790 3.247 ( -1.433 -1.658 0.000) 2.192 3.253 ( -2.235 -6.080 0.000) 6.477 3.283 ( -8.240 -0.487 0.000) 8.254 3.298 ( -6.093 -6.697 0.000) 9.054 3.323 ( -7.180 -0.189 0.000) 7.182 3.361 ( 1.416 1.027 0.000) 1.749 3.368 ( -0.338 0.477 0.000) 0.584 3.397 ( -2.329 0.629 0.000) 2.413 3.404 ( -1.865 -3.530 0.000) 3.992 3.465 ( -0.014 -4.644 0.000) 4.644 3.513 ( -6.787 -8.128 0.000) 10.590 3.694 ( 6.014 4.977 0.000) 7.806 3.790 ( 5.602 1.168 0.000) 5.722 3.798 ( 1.264 0.683 0.000) 1.437 3.824 ( -4.390 4.721 0.000) 6.446 3.873 ( 0.134 0.490 0.000) 0.508 3.941 ( 1.271 -2.218 0.000) 2.556 3.963 ( -5.194 2.397 0.000) 5.720 3.970 ( -0.191 -3.535 0.000) 3.541 4.063 ( -1.280 1.944 0.000) 2.328 4.079 ( -2.092 2.196 0.000) 3.033 4.128 ( 0.257 1.098 0.000) 1.128 4.166 ( -1.360 -1.215 0.000) 1.824 4.296 ( 1.111 2.215 0.000) 2.478 4.336 ( -2.258 2.678 0.000) 3.503 4.365 ( 0.688 0.022 0.000) 0.689 4.381 ( -0.933 3.086 0.000) 3.224 4.500 ( 1.812 1.451 0.000) 2.321 4.512 ( 0.058 1.557 0.000) 1.558 4.537 ( 3.279 1.103 0.000) 3.460 4.561 ( 3.401 1.801 0.000) 3.849 4.566 ( 1.286 -0.606 0.000) 1.422 4.606 ( 0.038 0.702 0.000) 0.703 4.632 ( 6.384 3.613 0.000) 7.336 4.659 ( 1.853 -1.346 0.000) 2.290 4.713 ( -3.196 -0.979 0.000) 3.342 4.750 ( -6.053 4.456 0.000) 7.516 4.829 ( 10.637 -5.024 0.000) 11.763 5.002 ( -7.022 -6.815 0.000) 9.785 5.365 ( 0.420 4.856 0.000) 4.874 5.378 ( -0.627 3.139 0.000) 3.201 5.512 ( 4.268 -2.140 0.000) 4.775 5.538 ( 1.566 0.812 0.000) 1.764 5.649 ( 2.012 2.804 0.000) 3.451 5.657 ( 0.409 3.016 0.000) 3.043 5.682 ( -2.072 3.275 0.000) 3.876 5.685 ( -2.965 -1.926 0.000) 3.535 5.944 ( 1.915 2.135 0.000) 2.868 5.974 ( -0.887 0.855 0.000) 1.232 6.044 ( 2.630 0.536 0.000) 2.684 6.089 ( 3.072 -3.473 0.000) 4.637 6.091 ( -1.852 -1.943 0.000) 2.684 6.145 ( -1.737 -4.730 0.000) 5.038 6.224 ( 1.170 -3.445 0.000) 3.638 6.269 ( -1.876 -5.376 0.000) 5.694 6.776 ( 8.367 0.552 0.000) 8.385 6.786 ( 9.243 0.227 0.000) 9.246 6.962 ( -9.143 0.436 0.000) 9.153 6.972 ( -8.553 0.110 0.000) 8.554 6.995 ( 4.038 0.924 0.000) 4.142 7.055 ( 1.810 -0.915 0.000) 2.028 7.058 ( -2.844 0.492 0.000) 2.887 7.085 ( -1.838 0.242 0.000) 1.854 9.676 ( 0.128 3.280 0.000) 3.282 9.684 ( -0.779 3.541 0.000) 3.626 9.816 ( 4.224 0.327 0.000) 4.237 9.821 ( 2.848 -1.946 0.000) 3.450 9.858 ( 0.764 -1.136 0.000) 1.369 9.866 ( -1.648 -3.410 0.000) 3.787 9.900 ( -3.500 1.114 0.000) 3.673 9.936 ( -7.185 -0.701 0.000) 7.219 10.006 ( 2.664 0.469 0.000) 2.705 10.036 ( 2.680 -0.048 0.000) 2.680 10.052 ( -2.277 0.559 0.000) 2.345 10.088 ( -2.491 -0.436 0.000) 2.528 10.100 ( 3.787 4.681 0.000) 6.021 10.206 ( -6.941 3.374 0.000) 7.717 10.209 ( 5.848 -2.668 0.000) 6.428 10.304 ( -4.047 -2.477 0.000) 4.745 10.312 ( 6.867 2.795 0.000) 7.414 10.410 ( -2.648 4.278 0.000) 5.031 10.526 ( 8.176 -5.062 0.000) 9.616 10.667 ( -5.238 0.375 0.000) 5.252 10.722 ( 5.467 1.320 0.000) 5.624 10.819 ( 8.566 -2.953 0.000) 9.061 10.853 ( -5.912 5.880 0.000) 8.339 10.974 ( -4.583 -4.494 0.000) 6.418 11.034 ( -0.537 2.435 0.000) 2.494 11.064 ( -1.867 2.260 0.000) 2.932 11.157 ( 0.632 -1.269 0.000) 1.417 11.171 ( -1.019 -1.009 0.000) 1.434 11.216 ( 4.446 3.622 0.000) 5.734 11.336 ( -6.490 2.488 0.000) 6.951 11.469 ( 7.510 -2.665 0.000) 7.969 11.621 ( -6.549 -7.886 0.000) 10.251 11.757 ( 6.028 0.551 0.000) 6.053 11.798 ( 7.578 -0.717 0.000) 7.612 11.882 ( -5.557 -2.918 0.000) 6.277 11.940 ( -6.449 -3.356 0.000) 7.270 12.138 ( 1.533 1.728 0.000) 2.310 12.164 ( -1.253 2.607 0.000) 2.892 12.234 ( 2.784 -1.415 0.000) 3.123 12.286 ( -2.534 -1.614 0.000) 3.004 20.783 ( 3.563 2.431 0.000) 4.314 20.848 ( -1.607 1.757 0.000) 2.381 20.849 ( -0.583 1.808 0.000) 1.900 20.865 ( -3.605 1.395 0.000) 3.865 21.140 ( 0.856 -0.307 0.000) 0.909 21.142 ( 0.545 1.192 0.000) 1.310 21.175 ( 6.035 0.613 0.000) 6.066 21.295 ( -5.545 -0.531 0.000) 5.570 21.353 ( -0.261 0.758 0.000) 0.802 21.361 ( -1.139 0.008 0.000) 1.139 21.551 ( 3.829 -0.643 0.000) 3.883 21.585 ( -0.302 -3.016 0.000) 3.031 21.619 ( -1.039 1.537 0.000) 1.855 21.621 ( -0.408 2.380 0.000) 2.415 21.681 ( 1.042 0.890 0.000) 1.370 21.698 ( -0.659 0.293 0.000) 0.721 22.070 ( 2.363 4.126 0.000) 4.755 22.184 ( -8.838 3.296 0.000) 9.432 22.501 ( 1.124 -5.804 0.000) 5.912 22.537 ( -2.434 -7.664 0.000) 8.042 22.914 ( 10.157 3.487 0.000) 10.739 23.090 ( -7.697 3.745 0.000) 8.560 23.243 ( 6.630 -6.724 0.000) 9.443 23.365 ( -5.480 -5.974 0.000) 8.106 26.188 ( -0.013 0.952 0.000) 0.952 26.188 ( 0.006 0.954 0.000) 0.954 26.198 ( -0.349 1.023 0.000) 1.081 26.204 ( -0.816 0.766 0.000) 1.119 26.264 ( 0.311 0.524 0.000) 0.610 26.266 ( 0.180 1.088 0.000) 1.102 26.317 ( 1.036 -1.003 0.000) 1.442 26.333 ( -0.578 -1.092 0.000) 1.236 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 0.000 -13.828 0.000) 13.828 0.648 ( 0.000 13.828 0.000) 13.828 0.655 ( 0.000 -15.170 0.000) 15.170 0.655 ( 0.000 15.170 0.000) 15.170 1.220 ( 0.000 -1.960 0.000) 1.960 1.220 ( 0.000 1.960 0.000) 1.960 1.281 ( 0.000 -7.448 0.000) 7.448 1.281 ( 0.000 7.448 0.000) 7.448 1.553 ( 0.000 -3.389 0.000) 3.389 1.553 ( 0.000 3.389 0.000) 3.389 1.588 ( 0.000 -3.161 0.000) 3.161 1.588 ( 0.000 3.161 0.000) 3.161 1.618 ( 0.000 -11.816 0.000) 11.816 1.618 ( 0.000 11.816 0.000) 11.816 1.685 ( 0.000 -4.056 0.000) 4.056 1.685 ( 0.000 4.056 0.000) 4.056 1.771 ( 0.000 -2.203 0.000) 2.203 1.771 ( 0.000 2.203 0.000) 2.203 1.835 ( 0.000 -1.220 0.000) 1.220 1.835 ( 0.000 1.220 0.000) 1.220 1.992 ( 0.000 -4.508 0.000) 4.508 1.992 ( 0.000 4.508 0.000) 4.508 2.038 ( 0.000 -2.448 0.000) 2.448 2.038 ( 0.000 2.448 0.000) 2.448 2.117 ( 0.000 -1.988 0.000) 1.988 2.117 ( 0.000 1.988 0.000) 1.988 2.127 ( 0.000 -5.603 0.000) 5.603 2.127 ( 0.000 5.603 0.000) 5.603 2.286 ( 0.000 -1.445 0.000) 1.445 2.286 ( 0.000 1.445 0.000) 1.445 2.317 ( 0.000 -0.224 0.000) 0.224 2.317 ( 0.000 0.224 0.000) 0.224 2.358 ( 0.000 -4.437 0.000) 4.437 2.358 ( 0.000 4.437 0.000) 4.437 2.565 ( 0.000 -1.150 0.000) 1.150 2.565 ( 0.000 1.150 0.000) 1.150 2.665 ( 0.000 -0.607 0.000) 0.607 2.665 ( 0.000 0.607 0.000) 0.607 2.666 ( 0.000 -3.079 0.000) 3.079 2.666 ( 0.000 3.079 0.000) 3.079 2.735 ( 0.000 -3.228 0.000) 3.228 2.735 ( 0.000 3.228 0.000) 3.228 2.832 ( 0.000 -2.213 0.000) 2.213 2.832 ( 0.000 2.213 0.000) 2.213 2.882 ( 0.000 -1.928 0.000) 1.928 2.882 ( 0.000 1.928 0.000) 1.928 2.985 ( 0.000 -3.125 0.000) 3.125 2.985 ( 0.000 3.125 0.000) 3.125 2.999 ( 0.000 -7.448 0.000) 7.448 2.999 ( 0.000 7.448 0.000) 7.448 3.075 ( 0.000 -4.335 0.000) 4.335 3.075 ( 0.000 4.335 0.000) 4.335 3.214 ( 0.000 -4.687 0.000) 4.687 3.214 ( 0.000 4.687 0.000) 4.687 3.225 ( 0.000 -5.135 0.000) 5.135 3.225 ( 0.000 5.135 0.000) 5.135 3.280 ( 0.000 -4.012 0.000) 4.012 3.280 ( 0.000 4.012 0.000) 4.012 3.319 ( 0.000 -5.397 0.000) 5.397 3.319 ( 0.000 5.397 0.000) 5.397 3.353 ( 0.000 -0.516 0.000) 0.516 3.353 ( 0.000 0.516 0.000) 0.516 3.475 ( 0.000 -0.187 0.000) 0.187 3.475 ( 0.000 0.187 0.000) 0.187 3.600 ( 0.000 -4.722 0.000) 4.722 3.600 ( 0.000 4.722 0.000) 4.722 3.742 ( 0.000 -1.380 0.000) 1.380 3.742 ( 0.000 1.380 0.000) 1.380 3.749 ( 0.000 -0.215 0.000) 0.215 3.749 ( 0.000 0.215 0.000) 0.215 3.825 ( 0.000 -1.075 0.000) 1.075 3.825 ( 0.000 1.075 0.000) 1.075 3.853 ( 0.000 -1.384 0.000) 1.384 3.853 ( 0.000 1.384 0.000) 1.384 3.958 ( 0.000 -0.552 0.000) 0.552 3.958 ( 0.000 0.552 0.000) 0.552 4.011 ( 0.000 -1.824 0.000) 1.824 4.011 ( 0.000 1.824 0.000) 1.824 4.218 ( 0.000 -1.926 0.000) 1.926 4.218 ( 0.000 1.926 0.000) 1.926 4.333 ( 0.000 -0.241 0.000) 0.241 4.333 ( 0.000 0.241 0.000) 0.241 4.393 ( 0.000 -0.543 0.000) 0.543 4.393 ( 0.000 0.543 0.000) 0.543 4.415 ( 0.000 -1.905 0.000) 1.905 4.415 ( 0.000 1.905 0.000) 1.905 4.489 ( 0.000 -0.477 0.000) 0.477 4.489 ( 0.000 0.477 0.000) 0.477 4.505 ( 0.000 -2.127 0.000) 2.127 4.505 ( 0.000 2.127 0.000) 2.127 4.533 ( 0.000 -1.631 0.000) 1.631 4.533 ( 0.000 1.631 0.000) 1.631 4.666 ( 0.000 -6.742 0.000) 6.742 4.666 ( 0.000 6.742 0.000) 6.742 5.015 ( 0.000 -3.890 0.000) 3.890 5.015 ( 0.000 3.890 0.000) 3.890 5.372 ( 0.000 -0.171 0.000) 0.171 5.372 ( 0.000 0.171 0.000) 0.171 5.436 ( 0.000 -1.941 0.000) 1.941 5.436 ( 0.000 1.941 0.000) 1.941 5.654 ( 0.000 -6.724 0.000) 6.724 5.654 ( 0.000 6.724 0.000) 6.724 5.726 ( 0.000 -3.719 0.000) 3.719 5.726 ( 0.000 3.719 0.000) 3.719 5.927 ( 0.000 -1.501 0.000) 1.501 5.927 ( 0.000 1.501 0.000) 1.501 5.991 ( 0.000 -4.283 0.000) 4.283 5.991 ( 0.000 4.283 0.000) 4.283 6.160 ( 0.000 -5.456 0.000) 5.456 6.160 ( 0.000 5.456 0.000) 5.456 6.172 ( 0.000 -3.536 0.000) 3.536 6.172 ( 0.000 3.536 0.000) 3.536 6.616 ( 0.000 -3.136 0.000) 3.136 6.616 ( 0.000 3.136 0.000) 3.136 6.933 ( 0.000 -2.752 0.000) 2.752 6.933 ( 0.000 2.752 0.000) 2.752 7.053 ( 0.000 -0.777 0.000) 0.777 7.053 ( 0.000 0.777 0.000) 0.777 7.229 ( 0.000 -1.357 0.000) 1.357 7.229 ( 0.000 1.357 0.000) 1.357 9.752 ( 0.000 -0.892 0.000) 0.892 9.752 ( 0.000 0.892 0.000) 0.892 9.806 ( 0.000 -4.955 0.000) 4.955 9.806 ( 0.000 4.955 0.000) 4.955 9.854 ( 0.000 -0.780 0.000) 0.780 9.854 ( 0.000 0.780 0.000) 0.780 9.912 ( 0.000 -2.636 0.000) 2.636 9.912 ( 0.000 2.636 0.000) 2.636 10.004 ( 0.000 -2.953 0.000) 2.953 10.004 ( 0.000 2.953 0.000) 2.953 10.038 ( 0.000 -1.216 0.000) 1.216 10.038 ( 0.000 1.216 0.000) 1.216 10.143 ( 0.000 -1.600 0.000) 1.600 10.143 ( 0.000 1.600 0.000) 1.600 10.174 ( 0.000 -0.758 0.000) 0.758 10.174 ( 0.000 0.758 0.000) 0.758 10.407 ( 0.000 -3.189 0.000) 3.189 10.407 ( 0.000 3.189 0.000) 3.189 10.491 ( 0.000 -2.579 0.000) 2.579 10.491 ( 0.000 2.579 0.000) 2.579 10.747 ( 0.000 -5.965 0.000) 5.965 10.747 ( 0.000 5.965 0.000) 5.965 10.879 ( 0.000 -0.731 0.000) 0.731 10.879 ( 0.000 0.731 0.000) 0.731 11.168 ( 0.000 -2.740 0.000) 2.740 11.168 ( 0.000 2.740 0.000) 2.740 11.184 ( 0.000 -3.272 0.000) 3.272 11.184 ( 0.000 3.272 0.000) 3.272 11.353 ( 0.000 -0.312 0.000) 0.312 11.353 ( 0.000 0.312 0.000) 0.312 11.457 ( 0.000 -0.636 0.000) 0.636 11.457 ( 0.000 0.636 0.000) 0.636 11.705 ( 0.000 -7.273 0.000) 7.273 11.705 ( 0.000 7.273 0.000) 7.273 11.934 ( 0.000 -0.729 0.000) 0.729 11.934 ( 0.000 0.729 0.000) 0.729 12.137 ( 0.000 -2.325 0.000) 2.325 12.137 ( 0.000 2.325 0.000) 2.325 12.294 ( 0.000 -3.270 0.000) 3.270 12.294 ( 0.000 3.270 0.000) 3.270 20.838 ( 0.000 -7.089 0.000) 7.089 20.838 ( 0.000 7.089 0.000) 7.089 20.936 ( 0.000 -2.801 0.000) 2.801 20.936 ( 0.000 2.801 0.000) 2.801 21.035 ( 0.000 -3.882 0.000) 3.882 21.035 ( 0.000 3.882 0.000) 3.882 21.253 ( 0.000 -9.547 0.000) 9.547 21.253 ( 0.000 9.547 0.000) 9.547 21.370 ( 0.000 -1.722 0.000) 1.722 21.370 ( 0.000 1.722 0.000) 1.722 21.495 ( 0.000 -3.326 0.000) 3.326 21.495 ( 0.000 3.326 0.000) 3.326 21.628 ( 0.000 -0.643 0.000) 0.643 21.628 ( 0.000 0.643 0.000) 0.643 21.740 ( 0.000 -0.098 0.000) 0.098 21.740 ( 0.000 0.098 0.000) 0.098 22.303 ( 0.000 -11.200 0.000) 11.200 22.303 ( 0.000 11.200 0.000) 11.200 22.549 ( 0.000 -2.297 0.000) 2.297 22.549 ( 0.000 2.297 0.000) 2.297 22.856 ( 0.000 -12.951 0.000) 12.951 22.856 ( 0.000 12.951 0.000) 12.951 23.332 ( 0.000 -4.344 0.000) 4.344 23.332 ( 0.000 4.344 0.000) 4.344 26.226 ( 0.000 -0.812 0.000) 0.812 26.226 ( 0.000 0.812 0.000) 0.812 26.226 ( 0.000 -1.501 0.000) 1.501 26.226 ( 0.000 1.501 0.000) 1.501 26.254 ( 0.000 -1.945 0.000) 1.945 26.254 ( 0.000 1.945 0.000) 1.945 26.291 ( 0.000 -3.045 0.000) 3.045 26.291 ( 0.000 3.045 0.000) 3.045 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 8.706 -10.836 0.000) 13.901 0.738 ( 8.706 10.836 0.000) 13.901 0.842 ( 15.506 -9.444 0.000) 18.156 0.842 ( 15.506 9.444 0.000) 18.156 1.243 ( 2.217 -2.813 0.000) 3.582 1.243 ( 2.217 2.813 0.000) 3.582 1.271 ( -1.296 -7.599 0.000) 7.709 1.271 ( -1.296 7.599 0.000) 7.709 1.550 ( -2.803 -2.118 0.000) 3.513 1.550 ( -2.803 2.118 0.000) 3.513 1.576 ( 0.919 -8.043 0.000) 8.096 1.576 ( 0.919 8.043 0.000) 8.096 1.628 ( -3.094 -6.512 0.000) 7.210 1.628 ( -3.094 6.512 0.000) 7.210 1.673 ( -1.460 -3.241 0.000) 3.554 1.673 ( -1.460 3.241 0.000) 3.554 1.811 ( 3.760 -3.378 0.000) 5.055 1.811 ( 3.760 3.378 0.000) 5.055 1.819 ( 1.949 -11.294 0.000) 11.461 1.819 ( 1.949 11.294 0.000) 11.461 1.977 ( -3.860 -3.252 0.000) 5.047 1.977 ( -3.860 3.252 0.000) 5.047 1.984 ( -0.787 -4.433 0.000) 4.503 1.984 ( -0.787 4.433 0.000) 4.503 2.119 ( 3.917 -2.143 0.000) 4.464 2.119 ( 3.917 2.143 0.000) 4.464 2.127 ( 0.312 -4.308 0.000) 4.319 2.127 ( 0.312 4.308 0.000) 4.319 2.262 ( -3.321 -2.019 0.000) 3.886 2.262 ( -3.321 2.019 0.000) 3.886 2.328 ( 1.215 -2.141 0.000) 2.462 2.328 ( 1.215 2.141 0.000) 2.462 2.440 ( 3.380 -2.657 0.000) 4.299 2.440 ( 3.380 2.657 0.000) 4.299 2.631 ( 7.992 -0.461 0.000) 8.005 2.631 ( 7.992 0.461 0.000) 8.005 2.676 ( 0.480 -2.284 0.000) 2.334 2.676 ( 0.480 2.284 0.000) 2.334 2.713 ( 3.816 -3.146 0.000) 4.946 2.713 ( 3.816 3.146 0.000) 4.946 2.756 ( -1.093 -4.232 0.000) 4.371 2.756 ( -1.093 4.232 0.000) 4.371 2.782 ( -1.973 -0.756 0.000) 2.113 2.782 ( -1.973 0.756 0.000) 2.113 2.904 ( -0.923 -5.259 0.000) 5.340 2.904 ( -0.923 5.259 0.000) 5.340 2.942 ( -1.592 -4.641 0.000) 4.906 2.942 ( -1.592 4.641 0.000) 4.906 2.965 ( -1.168 -5.127 0.000) 5.259 2.965 ( -1.168 5.127 0.000) 5.259 3.071 ( -0.453 -6.519 0.000) 6.535 3.071 ( -0.453 6.519 0.000) 6.535 3.195 ( -2.226 -5.968 0.000) 6.370 3.195 ( -2.226 5.968 0.000) 6.370 3.199 ( -5.341 -5.531 0.000) 7.688 3.199 ( -5.341 5.531 0.000) 7.688 3.232 ( -3.113 -2.189 0.000) 3.805 3.232 ( -3.113 2.189 0.000) 3.805 3.304 ( 1.690 -3.361 0.000) 3.762 3.304 ( 1.690 3.361 0.000) 3.762 3.350 ( -2.688 -0.271 0.000) 2.702 3.350 ( -2.688 0.271 0.000) 2.702 3.409 ( -6.328 -0.928 0.000) 6.395 3.409 ( -6.328 0.928 0.000) 6.395 3.510 ( -9.906 -0.273 0.000) 9.910 3.510 ( -9.906 0.273 0.000) 9.910 3.608 ( -14.125 -3.243 0.000) 14.493 3.608 ( -14.125 3.243 0.000) 14.493 3.674 ( 4.392 -3.157 0.000) 5.409 3.674 ( 4.392 3.157 0.000) 5.409 3.815 ( 2.091 -4.160 0.000) 4.656 3.815 ( 2.091 4.160 0.000) 4.656 3.889 ( 0.586 -2.263 0.000) 2.338 3.889 ( 0.586 2.263 0.000) 2.338 3.958 ( 0.149 -2.439 0.000) 2.443 3.958 ( 0.149 2.439 0.000) 2.443 4.084 ( 4.448 -0.834 0.000) 4.525 4.084 ( 4.448 0.834 0.000) 4.525 4.192 ( -3.428 -0.790 0.000) 3.518 4.192 ( -3.428 0.790 0.000) 3.518 4.354 ( -2.571 -1.315 0.000) 2.888 4.354 ( -2.571 1.315 0.000) 2.888 4.419 ( 2.350 -2.378 0.000) 3.343 4.419 ( 2.350 2.378 0.000) 3.343 4.505 ( 2.214 -1.978 0.000) 2.969 4.505 ( 2.214 1.978 0.000) 2.969 4.510 ( 1.525 -2.171 0.000) 2.653 4.510 ( 1.525 2.171 0.000) 2.653 4.522 ( 7.427 -2.937 0.000) 7.987 4.522 ( 7.427 2.937 0.000) 7.987 4.579 ( 4.394 -2.524 0.000) 5.067 4.579 ( 4.394 2.524 0.000) 5.067 4.667 ( 0.421 -6.971 0.000) 6.983 4.667 ( 0.421 6.971 0.000) 6.983 4.968 ( -4.394 -4.998 0.000) 6.655 4.968 ( -4.394 4.998 0.000) 6.655 5.399 ( 2.451 -1.001 0.000) 2.648 5.399 ( 2.451 1.001 0.000) 2.648 5.460 ( 1.815 -4.532 0.000) 4.882 5.460 ( 1.815 4.532 0.000) 4.882 5.656 ( 0.589 -4.526 0.000) 4.564 5.656 ( 0.589 4.526 0.000) 4.564 5.721 ( -0.410 -2.999 0.000) 3.027 5.721 ( -0.410 2.999 0.000) 3.027 5.960 ( 2.880 -1.996 0.000) 3.504 5.960 ( 2.880 1.996 0.000) 3.504 5.995 ( 0.482 -4.900 0.000) 4.924 5.995 ( 0.482 4.900 0.000) 4.924 6.155 ( -0.871 -6.875 0.000) 6.930 6.155 ( -0.871 6.875 0.000) 6.930 6.164 ( -0.920 -3.377 0.000) 3.500 6.164 ( -0.920 3.377 0.000) 3.500 6.652 ( 4.219 -1.730 0.000) 4.560 6.652 ( 4.219 1.730 0.000) 4.560 6.965 ( 2.905 -2.597 0.000) 3.897 6.965 ( 2.905 2.597 0.000) 3.897 7.048 ( -0.899 -0.546 0.000) 1.052 7.048 ( -0.899 0.546 0.000) 1.052 7.172 ( -5.402 -0.986 0.000) 5.491 7.172 ( -5.402 0.986 0.000) 5.491 9.736 ( -0.304 -2.392 0.000) 2.411 9.736 ( -0.304 2.392 0.000) 2.411 9.795 ( -0.993 -5.043 0.000) 5.140 9.795 ( -0.993 5.043 0.000) 5.140 9.826 ( -0.984 -2.100 0.000) 2.319 9.826 ( -0.984 2.100 0.000) 2.319 9.972 ( 2.954 -1.643 0.000) 3.380 9.972 ( 2.954 1.643 0.000) 3.380 10.010 ( -3.103 -1.894 0.000) 3.635 10.010 ( -3.103 1.894 0.000) 3.635 10.068 ( 5.356 -1.053 0.000) 5.459 10.068 ( 5.356 1.053 0.000) 5.459 10.118 ( -2.250 -0.236 0.000) 2.262 10.118 ( -2.250 0.236 0.000) 2.262 10.244 ( 7.230 -3.624 0.000) 8.088 10.244 ( 7.230 3.624 0.000) 8.088 10.354 ( -4.409 -1.109 0.000) 4.547 10.354 ( -4.409 1.109 0.000) 4.547 10.549 ( 4.551 -4.601 0.000) 6.471 10.549 ( 4.551 4.601 0.000) 6.471 10.718 ( -1.906 -3.127 0.000) 3.662 10.718 ( -1.906 3.127 0.000) 3.662 10.907 ( 2.262 -0.813 0.000) 2.404 10.907 ( 2.262 0.813 0.000) 2.404 11.153 ( -2.133 -2.969 0.000) 3.656 11.153 ( -2.133 2.969 0.000) 3.656 11.170 ( -1.352 -3.177 0.000) 3.453 11.170 ( -1.352 3.177 0.000) 3.453 11.330 ( -1.223 -4.906 0.000) 5.056 11.330 ( -1.223 4.906 0.000) 5.056 11.487 ( 0.774 -3.948 0.000) 4.023 11.487 ( 0.774 3.948 0.000) 4.023 11.702 ( 1.185 -3.845 0.000) 4.024 11.702 ( 1.185 3.845 0.000) 4.024 11.923 ( -1.245 -1.922 0.000) 2.290 11.923 ( -1.245 1.922 0.000) 2.290 12.152 ( 1.452 -2.464 0.000) 2.860 12.152 ( 1.452 2.464 0.000) 2.860 12.274 ( -1.853 -3.528 0.000) 3.985 12.274 ( -1.853 3.528 0.000) 3.985 20.831 ( -0.254 -5.260 0.000) 5.266 20.831 ( -0.254 5.260 0.000) 5.266 20.919 ( -1.731 -2.070 0.000) 2.699 20.919 ( -1.731 2.070 0.000) 2.699 21.085 ( 4.035 -3.360 0.000) 5.251 21.085 ( 4.035 3.360 0.000) 5.251 21.238 ( -1.486 -7.884 0.000) 8.023 21.238 ( -1.486 7.884 0.000) 8.023 21.388 ( 2.000 -2.230 0.000) 2.996 21.388 ( 2.000 2.230 0.000) 2.996 21.486 ( -0.519 -5.674 0.000) 5.697 21.486 ( -0.519 5.674 0.000) 5.697 21.641 ( 0.981 -1.913 0.000) 2.150 21.641 ( 0.981 1.913 0.000) 2.150 21.725 ( -1.546 -1.718 0.000) 2.311 21.725 ( -1.546 1.718 0.000) 2.311 22.288 ( -1.277 -12.376 0.000) 12.442 22.288 ( -1.277 12.376 0.000) 12.442 22.460 ( -7.392 -4.223 0.000) 8.513 22.460 ( -7.392 4.223 0.000) 8.513 22.921 ( 6.143 -11.699 0.000) 13.214 22.921 ( 6.143 11.699 0.000) 13.214 23.310 ( -2.751 -5.869 0.000) 6.482 23.310 ( -2.751 5.869 0.000) 6.482 26.216 ( -0.721 -0.833 0.000) 1.102 26.216 ( -0.721 0.833 0.000) 1.102 26.217 ( -0.710 -0.786 0.000) 1.059 26.217 ( -0.710 0.786 0.000) 1.059 26.268 ( 1.088 -1.482 0.000) 1.838 26.268 ( 1.088 1.482 0.000) 1.838 26.298 ( 0.432 -2.441 0.000) 2.479 26.298 ( 0.432 2.441 0.000) 2.479 ======================= Grid point 14 (9/27) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 11.912 -4.806 0.000) 12.845 0.948 ( 11.912 4.806 0.000) 12.845 1.094 ( 4.455 -2.165 0.000) 4.954 1.094 ( 4.455 2.165 0.000) 4.954 1.227 ( -0.238 -8.839 0.000) 8.842 1.227 ( -0.238 8.839 0.000) 8.842 1.283 ( 0.445 -6.585 0.000) 6.600 1.283 ( 0.445 6.585 0.000) 6.600 1.464 ( -4.073 -5.305 0.000) 6.688 1.464 ( -4.073 5.305 0.000) 6.688 1.489 ( -6.570 -6.548 0.000) 9.276 1.489 ( -6.570 6.548 0.000) 9.276 1.616 ( 2.542 -5.979 0.000) 6.497 1.616 ( 2.542 5.979 0.000) 6.497 1.655 ( -1.127 -0.454 0.000) 1.215 1.655 ( -1.127 0.454 0.000) 1.215 1.874 ( 1.636 -3.712 0.000) 4.057 1.874 ( 1.636 3.712 0.000) 4.057 1.880 ( 0.829 -1.818 0.000) 1.998 1.880 ( 0.829 1.818 0.000) 1.998 1.949 ( 0.934 -1.995 0.000) 2.203 1.949 ( 0.934 1.995 0.000) 2.203 1.966 ( -0.828 -3.322 0.000) 3.423 1.966 ( -0.828 3.322 0.000) 3.423 2.149 ( 1.813 -1.618 0.000) 2.430 2.149 ( 1.813 1.618 0.000) 2.430 2.193 ( -2.967 -1.709 0.000) 3.424 2.193 ( -2.967 1.709 0.000) 3.424 2.308 ( 15.228 -4.478 0.000) 15.873 2.308 ( 15.228 4.478 0.000) 15.873 2.381 ( 4.721 -2.631 0.000) 5.405 2.381 ( 4.721 2.631 0.000) 5.405 2.462 ( -1.117 -0.861 0.000) 1.410 2.462 ( -1.117 0.861 0.000) 1.410 2.603 ( -11.585 -3.331 0.000) 12.054 2.603 ( -11.585 3.331 0.000) 12.054 2.657 ( -3.021 -2.918 0.000) 4.200 2.657 ( -3.021 2.918 0.000) 4.200 2.661 ( -4.039 -4.166 0.000) 5.803 2.661 ( -4.039 4.166 0.000) 5.803 2.825 ( 2.679 -1.787 0.000) 3.220 2.825 ( 2.679 1.787 0.000) 3.220 2.848 ( 3.463 -2.889 0.000) 4.510 2.848 ( 3.463 2.889 0.000) 4.510 2.877 ( 5.146 -2.529 0.000) 5.734 2.877 ( 5.146 2.529 0.000) 5.734 2.965 ( -0.395 -7.558 0.000) 7.569 2.965 ( -0.395 7.558 0.000) 7.569 3.013 ( 6.100 -4.154 0.000) 7.380 3.013 ( 6.100 4.154 0.000) 7.380 3.048 ( -0.702 -4.757 0.000) 4.809 3.048 ( -0.702 4.757 0.000) 4.809 3.101 ( -2.366 -4.216 0.000) 4.835 3.101 ( -2.366 4.216 0.000) 4.835 3.131 ( -3.640 -3.590 0.000) 5.113 3.131 ( -3.640 3.590 0.000) 5.113 3.156 ( -4.826 -4.139 0.000) 6.358 3.156 ( -4.826 4.139 0.000) 6.358 3.222 ( -9.724 -3.897 0.000) 10.476 3.222 ( -9.724 3.897 0.000) 10.476 3.298 ( -0.133 -4.993 0.000) 4.995 3.298 ( -0.133 4.993 0.000) 4.995 3.336 ( -2.155 -2.095 0.000) 3.006 3.336 ( -2.155 2.095 0.000) 3.006 3.402 ( -3.277 -2.342 0.000) 4.028 3.402 ( -3.277 2.342 0.000) 4.028 3.415 ( -2.114 -0.813 0.000) 2.265 3.415 ( -2.114 0.813 0.000) 2.265 3.784 ( 6.023 -2.530 0.000) 6.533 3.784 ( 6.023 2.530 0.000) 6.533 3.852 ( 0.083 -3.084 0.000) 3.085 3.852 ( 0.083 3.084 0.000) 3.085 3.907 ( 1.597 -2.255 0.000) 2.763 3.907 ( 1.597 2.255 0.000) 2.763 3.948 ( -1.629 -3.510 0.000) 3.869 3.948 ( -1.629 3.510 0.000) 3.869 4.108 ( -2.951 -2.252 0.000) 3.712 4.108 ( -2.951 2.252 0.000) 3.712 4.114 ( -1.240 -2.284 0.000) 2.599 4.114 ( -1.240 2.284 0.000) 2.599 4.345 ( 1.759 -2.251 0.000) 2.857 4.345 ( 1.759 2.251 0.000) 2.857 4.396 ( -2.745 -2.315 0.000) 3.590 4.396 ( -2.745 2.315 0.000) 3.590 4.540 ( 1.017 -1.181 0.000) 1.559 4.540 ( 1.017 1.181 0.000) 1.559 4.540 ( 1.208 -1.762 0.000) 2.137 4.540 ( 1.208 1.762 0.000) 2.137 4.616 ( 2.886 -3.065 0.000) 4.210 4.616 ( 2.886 3.065 0.000) 4.210 4.663 ( -1.589 -3.928 0.000) 4.237 4.663 ( -1.589 3.928 0.000) 4.237 4.720 ( 8.409 -4.846 0.000) 9.705 4.720 ( 8.409 4.846 0.000) 9.705 4.863 ( -6.319 -6.231 0.000) 8.874 4.863 ( -6.319 6.231 0.000) 8.874 5.449 ( 2.266 -3.584 0.000) 4.241 5.449 ( 2.266 3.584 0.000) 4.241 5.476 ( -0.390 -5.548 0.000) 5.562 5.476 ( -0.390 5.548 0.000) 5.562 5.684 ( 1.930 -0.763 0.000) 2.076 5.684 ( 1.930 0.763 0.000) 2.076 5.711 ( -0.772 -1.205 0.000) 1.431 5.711 ( -0.772 1.205 0.000) 1.431 6.010 ( 0.998 -4.640 0.000) 4.746 6.010 ( 0.998 4.640 0.000) 4.746 6.012 ( 1.631 -3.227 0.000) 3.616 6.012 ( 1.631 3.227 0.000) 3.616 6.128 ( -1.116 -7.018 0.000) 7.106 6.128 ( -1.116 7.018 0.000) 7.106 6.138 ( -1.552 -3.786 0.000) 4.091 6.138 ( -1.552 3.786 0.000) 4.091 6.786 ( 9.162 -0.319 0.000) 9.168 6.786 ( 9.162 0.319 0.000) 9.168 6.969 ( -8.295 -0.315 0.000) 8.301 6.969 ( -8.295 0.315 0.000) 8.301 7.026 ( 2.998 -1.748 0.000) 3.470 7.026 ( 2.998 1.748 0.000) 3.470 7.077 ( -2.901 -0.972 0.000) 3.060 7.077 ( -2.901 0.972 0.000) 3.060 9.753 ( 1.397 -3.866 0.000) 4.111 9.753 ( 1.397 3.866 0.000) 4.111 9.775 ( -1.040 -4.881 0.000) 4.991 9.775 ( -1.040 4.881 0.000) 4.991 9.834 ( 2.442 -1.101 0.000) 2.679 9.834 ( 2.442 1.101 0.000) 2.679 9.920 ( -5.537 -0.818 0.000) 5.597 9.920 ( -5.537 0.818 0.000) 5.597 10.024 ( 2.583 -1.072 0.000) 2.796 10.024 ( 2.583 1.072 0.000) 2.796 10.072 ( -2.397 -1.102 0.000) 2.639 10.072 ( -2.397 1.102 0.000) 2.639 10.165 ( 4.827 -1.846 0.000) 5.168 10.165 ( 4.827 1.846 0.000) 5.168 10.260 ( -5.002 -1.972 0.000) 5.376 10.260 ( -5.002 1.972 0.000) 5.376 10.415 ( 9.061 -6.267 0.000) 11.017 10.415 ( 9.061 6.267 0.000) 11.017 10.558 ( -4.851 -8.824 0.000) 10.069 10.558 ( -4.851 8.824 0.000) 10.069 10.769 ( 7.592 -2.471 0.000) 7.984 10.769 ( 7.592 2.471 0.000) 7.984 10.908 ( -4.255 -1.668 0.000) 4.571 10.908 ( -4.255 1.668 0.000) 4.571 11.105 ( -0.466 -3.464 0.000) 3.495 11.105 ( -0.466 3.464 0.000) 3.495 11.135 ( -2.179 -3.050 0.000) 3.749 11.135 ( -2.179 3.050 0.000) 3.749 11.348 ( 3.148 -7.936 0.000) 8.538 11.348 ( 3.148 7.936 0.000) 8.538 11.434 ( -4.971 -7.878 0.000) 9.315 11.434 ( -4.971 7.878 0.000) 9.315 11.781 ( 5.694 -1.221 0.000) 5.824 11.781 ( 5.694 1.221 0.000) 5.824 11.877 ( -3.715 -2.302 0.000) 4.370 11.877 ( -3.715 2.302 0.000) 4.370 12.187 ( 2.058 -2.772 0.000) 3.453 12.187 ( 2.058 2.772 0.000) 3.453 12.231 ( -2.416 -3.384 0.000) 4.158 12.231 ( -2.416 3.384 0.000) 4.158 20.840 ( 1.253 -2.385 0.000) 2.694 20.840 ( 1.253 2.385 0.000) 2.694 20.877 ( -2.331 -0.556 0.000) 2.397 20.877 ( -2.331 0.556 0.000) 2.397 21.155 ( 2.880 -1.651 0.000) 3.319 21.155 ( 2.880 1.651 0.000) 3.319 21.202 ( -2.124 -4.606 0.000) 5.072 21.202 ( -2.124 4.606 0.000) 5.072 21.441 ( 2.897 -6.149 0.000) 6.797 21.441 ( 2.897 6.149 0.000) 6.797 21.478 ( -0.767 -6.954 0.000) 6.996 21.478 ( -0.767 6.954 0.000) 6.996 21.660 ( 1.024 -1.757 0.000) 2.034 21.660 ( 1.024 1.757 0.000) 2.034 21.688 ( -1.938 -2.335 0.000) 3.034 21.688 ( -1.938 2.335 0.000) 3.034 22.275 ( 0.607 -13.393 0.000) 13.407 22.275 ( 0.607 13.393 0.000) 13.407 22.329 ( -5.151 -10.449 0.000) 11.649 22.329 ( -5.151 10.449 0.000) 11.649 23.067 ( 8.290 -9.462 0.000) 12.580 23.067 ( 8.290 9.462 0.000) 12.580 23.217 ( -6.684 -7.626 0.000) 10.140 23.217 ( -6.684 7.626 0.000) 10.140 26.205 ( -0.286 -0.451 0.000) 0.534 26.205 ( -0.286 0.451 0.000) 0.534 26.206 ( -0.348 -0.548 0.000) 0.649 26.206 ( -0.348 0.548 0.000) 0.649 26.288 ( 0.910 -1.606 0.000) 1.846 26.288 ( 0.910 1.606 0.000) 1.846 26.300 ( -0.260 -1.922 0.000) 1.940 26.300 ( -0.260 1.922 0.000) 1.940 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( 0.000 0.000 13.009) 13.009 0.378 ( 0.000 0.000 20.375) 20.375 0.762 ( 0.000 0.000 39.456) 39.456 0.994 ( 0.000 0.000 8.437) 8.437 1.072 ( 0.000 0.000 -12.167) 12.167 1.192 ( 0.000 0.000 0.242) 0.242 1.316 ( 0.000 0.000 -0.035) 0.035 1.343 ( 0.000 0.000 1.826) 1.826 1.374 ( 0.000 0.000 2.339) 2.339 1.401 ( 0.000 0.000 -5.291) 5.291 1.430 ( 0.000 0.000 -3.455) 3.455 1.549 ( 0.000 0.000 2.692) 2.692 1.578 ( 0.000 0.000 -3.875) 3.875 1.644 ( 0.000 0.000 -7.908) 7.908 1.697 ( 0.000 0.000 -6.542) 6.542 1.747 ( 0.000 0.000 0.691) 0.691 1.791 ( 0.000 0.000 -4.956) 4.956 1.810 ( 0.000 0.000 1.673) 1.673 1.843 ( 0.000 0.000 2.631) 2.631 1.898 ( 0.000 0.000 -8.886) 8.886 1.933 ( 0.000 0.000 -4.959) 4.959 2.009 ( 0.000 0.000 4.892) 4.892 2.026 ( 0.000 0.000 -1.359) 1.359 2.078 ( 0.000 0.000 3.356) 3.356 2.142 ( 0.000 0.000 -0.015) 0.015 2.186 ( 0.000 0.000 0.240) 0.240 2.193 ( 0.000 0.000 4.188) 4.188 2.234 ( 0.000 0.000 1.922) 1.922 2.308 ( 0.000 0.000 0.361) 0.361 2.316 ( 0.000 0.000 2.889) 2.889 2.329 ( 0.000 0.000 7.689) 7.689 2.381 ( 0.000 0.000 0.509) 0.509 2.439 ( 0.000 0.000 -2.264) 2.264 2.455 ( 0.000 0.000 -1.888) 1.888 2.505 ( 0.000 0.000 5.330) 5.330 2.510 ( 0.000 0.000 5.569) 5.569 2.534 ( 0.000 0.000 0.003) 0.003 2.534 ( 0.000 0.000 -1.231) 1.231 2.641 ( 0.000 0.000 -0.832) 0.832 2.702 ( 0.000 0.000 -4.668) 4.668 2.734 ( 0.000 0.000 7.430) 7.430 2.736 ( 0.000 0.000 4.324) 4.324 2.789 ( 0.000 0.000 2.776) 2.776 2.822 ( 0.000 0.000 -2.913) 2.913 2.841 ( 0.000 0.000 0.699) 0.699 2.944 ( 0.000 0.000 2.255) 2.255 2.990 ( 0.000 0.000 -2.666) 2.666 3.008 ( 0.000 0.000 -3.201) 3.201 3.022 ( 0.000 0.000 -0.944) 0.944 3.084 ( 0.000 0.000 4.021) 4.021 3.092 ( 0.000 0.000 5.670) 5.670 3.105 ( 0.000 0.000 -7.026) 7.026 3.114 ( 0.000 0.000 -3.514) 3.514 3.120 ( 0.000 0.000 -7.158) 7.158 3.190 ( 0.000 0.000 -2.139) 2.139 3.215 ( 0.000 0.000 -4.824) 4.824 3.248 ( 0.000 0.000 0.036) 0.036 3.284 ( 0.000 0.000 -2.713) 2.713 3.355 ( 0.000 0.000 -2.223) 2.223 3.358 ( 0.000 0.000 -7.264) 7.264 3.409 ( 0.000 0.000 -4.633) 4.633 3.419 ( 0.000 0.000 -3.906) 3.906 3.436 ( 0.000 0.000 -1.221) 1.221 3.505 ( 0.000 0.000 -1.934) 1.934 3.553 ( 0.000 0.000 0.969) 0.969 3.591 ( 0.000 0.000 -0.184) 0.184 3.595 ( 0.000 0.000 -0.261) 0.261 3.699 ( 0.000 0.000 1.436) 1.436 3.701 ( 0.000 0.000 -1.530) 1.530 3.795 ( 0.000 0.000 0.801) 0.801 3.803 ( 0.000 0.000 1.379) 1.379 3.873 ( 0.000 0.000 -2.913) 2.913 3.877 ( 0.000 0.000 3.731) 3.731 3.943 ( 0.000 0.000 -3.573) 3.573 3.978 ( 0.000 0.000 0.950) 0.950 4.051 ( 0.000 0.000 6.244) 6.244 4.054 ( 0.000 0.000 1.752) 1.752 4.077 ( 0.000 0.000 1.949) 1.949 4.125 ( 0.000 0.000 -0.208) 0.208 4.211 ( 0.000 0.000 -5.163) 5.163 4.256 ( 0.000 0.000 -1.981) 1.981 4.274 ( 0.000 0.000 -2.666) 2.666 4.304 ( 0.000 0.000 1.379) 1.379 4.369 ( 0.000 0.000 0.827) 0.827 4.377 ( 0.000 0.000 2.411) 2.411 4.401 ( 0.000 0.000 4.730) 4.730 4.448 ( 0.000 0.000 -0.153) 0.153 4.504 ( 0.000 0.000 2.095) 2.095 4.509 ( 0.000 0.000 1.165) 1.165 4.542 ( 0.000 0.000 4.086) 4.086 4.551 ( 0.000 0.000 1.828) 1.828 4.581 ( 0.000 0.000 -0.864) 0.864 4.586 ( 0.000 0.000 0.092) 0.092 4.772 ( 0.000 0.000 3.019) 3.019 4.821 ( 0.000 0.000 -3.676) 3.676 5.162 ( 0.000 0.000 -6.683) 6.683 5.298 ( 0.000 0.000 -0.491) 0.491 5.389 ( 0.000 0.000 1.052) 1.052 5.438 ( 0.000 0.000 -1.680) 1.680 5.464 ( 0.000 0.000 -1.586) 1.586 5.497 ( 0.000 0.000 7.774) 7.774 5.606 ( 0.000 0.000 1.787) 1.787 5.744 ( 0.000 0.000 -2.912) 2.912 5.905 ( 0.000 0.000 3.779) 3.779 5.922 ( 0.000 0.000 -5.796) 5.796 6.012 ( 0.000 0.000 1.285) 1.285 6.026 ( 0.000 0.000 5.136) 5.136 6.052 ( 0.000 0.000 -0.941) 0.941 6.111 ( 0.000 0.000 -2.713) 2.713 6.117 ( 0.000 0.000 -1.163) 1.163 6.254 ( 0.000 0.000 2.460) 2.460 6.271 ( 0.000 0.000 -3.726) 3.726 6.601 ( 0.000 0.000 2.045) 2.045 6.750 ( 0.000 0.000 -3.344) 3.344 6.792 ( 0.000 0.000 -2.946) 2.946 6.909 ( 0.000 0.000 -6.925) 6.925 7.080 ( 0.000 0.000 3.942) 3.942 7.113 ( 0.000 0.000 3.138) 3.138 7.181 ( 0.000 0.000 -0.266) 0.266 7.242 ( 0.000 0.000 -0.529) 0.529 9.656 ( 0.000 0.000 1.827) 1.827 9.720 ( 0.000 0.000 3.420) 3.420 9.741 ( 0.000 0.000 0.355) 0.355 9.789 ( 0.000 0.000 0.115) 0.115 9.840 ( 0.000 0.000 -1.962) 1.962 9.881 ( 0.000 0.000 -2.283) 2.283 9.896 ( 0.000 0.000 -0.917) 0.917 9.928 ( 0.000 0.000 -2.626) 2.626 9.993 ( 0.000 0.000 1.177) 1.177 10.026 ( 0.000 0.000 -1.681) 1.681 10.038 ( 0.000 0.000 0.985) 0.985 10.053 ( 0.000 0.000 -1.744) 1.744 10.105 ( 0.000 0.000 1.092) 1.092 10.152 ( 0.000 0.000 3.788) 3.788 10.272 ( 0.000 0.000 4.053) 4.053 10.280 ( 0.000 0.000 -0.872) 0.872 10.289 ( 0.000 0.000 8.313) 8.313 10.431 ( 0.000 0.000 -2.231) 2.231 10.507 ( 0.000 0.000 -3.686) 3.686 10.579 ( 0.000 0.000 5.823) 5.823 10.639 ( 0.000 0.000 4.738) 4.738 10.679 ( 0.000 0.000 -9.837) 9.837 10.755 ( 0.000 0.000 7.935) 7.935 10.997 ( 0.000 0.000 -5.060) 5.060 11.009 ( 0.000 0.000 -0.453) 0.453 11.066 ( 0.000 0.000 -2.868) 2.868 11.102 ( 0.000 0.000 -0.213) 0.213 11.188 ( 0.000 0.000 0.236) 0.236 11.202 ( 0.000 0.000 5.133) 5.133 11.260 ( 0.000 0.000 2.701) 2.701 11.521 ( 0.000 0.000 -2.149) 2.149 11.650 ( 0.000 0.000 7.974) 7.974 11.701 ( 0.000 0.000 -10.906) 10.906 12.005 ( 0.000 0.000 -3.675) 3.675 12.078 ( 0.000 0.000 -1.602) 1.602 12.133 ( 0.000 0.000 1.547) 1.547 12.146 ( 0.000 0.000 4.253) 4.253 12.155 ( 0.000 0.000 0.877) 0.877 12.236 ( 0.000 0.000 -2.021) 2.021 12.327 ( 0.000 0.000 -1.322) 1.322 20.667 ( 0.000 0.000 0.408) 0.408 20.742 ( 0.000 0.000 -1.299) 1.299 20.891 ( 0.000 0.000 1.323) 1.323 21.019 ( 0.000 0.000 0.932) 0.932 21.086 ( 0.000 0.000 0.559) 0.559 21.136 ( 0.000 0.000 -0.441) 0.441 21.161 ( 0.000 0.000 3.788) 3.788 21.353 ( 0.000 0.000 -0.415) 0.415 21.376 ( 0.000 0.000 -1.934) 1.934 21.381 ( 0.000 0.000 -7.685) 7.685 21.471 ( 0.000 0.000 8.413) 8.413 21.610 ( 0.000 0.000 5.687) 5.687 21.645 ( 0.000 0.000 -0.023) 0.023 21.723 ( 0.000 0.000 -3.297) 3.297 21.724 ( 0.000 0.000 5.760) 5.760 21.798 ( 0.000 0.000 -0.093) 0.093 21.874 ( 0.000 0.000 0.481) 0.481 22.317 ( 0.000 0.000 -11.693) 11.693 22.643 ( 0.000 0.000 0.179) 0.179 22.731 ( 0.000 0.000 -1.878) 1.878 22.825 ( 0.000 0.000 8.984) 8.984 23.144 ( 0.000 0.000 -1.751) 1.751 23.168 ( 0.000 0.000 -2.064) 2.064 23.383 ( 0.000 0.000 -7.043) 7.043 26.170 ( 0.000 0.000 -0.226) 0.226 26.181 ( 0.000 0.000 -0.527) 0.527 26.212 ( 0.000 0.000 0.873) 0.873 26.228 ( 0.000 0.000 0.456) 0.456 26.247 ( 0.000 0.000 0.901) 0.901 26.284 ( 0.000 0.000 -0.888) 0.888 26.341 ( 0.000 0.000 1.061) 1.061 26.366 ( 0.000 0.000 1.206) 1.206 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 12.528 0.000 7.497) 14.599 0.569 ( 15.096 0.000 13.770) 20.433 0.971 ( 15.342 0.000 21.624) 26.514 1.035 ( 1.654 0.000 6.518) 6.724 1.151 ( -1.581 0.000 1.147) 1.954 1.173 ( 9.867 0.000 -7.544) 12.421 1.318 ( -0.428 0.000 3.722) 3.746 1.395 ( 1.545 0.000 -0.851) 1.763 1.414 ( 2.875 0.000 1.178) 3.107 1.422 ( 1.630 0.000 1.268) 2.065 1.467 ( 1.506 0.000 -3.784) 4.073 1.504 ( 2.120 0.000 -1.404) 2.543 1.591 ( -8.152 0.000 -6.879) 10.666 1.607 ( 2.987 0.000 -4.093) 5.067 1.711 ( -1.785 0.000 0.642) 1.896 1.736 ( 3.262 0.000 -5.543) 6.432 1.757 ( -4.323 0.000 -6.425) 7.744 1.821 ( -5.078 0.000 1.193) 5.217 1.829 ( 0.186 0.000 1.514) 1.526 1.840 ( -1.517 0.000 -4.916) 5.145 1.926 ( 2.675 0.000 -5.968) 6.540 1.961 ( -1.991 0.000 -0.957) 2.209 1.978 ( -3.531 0.000 -1.280) 3.755 2.107 ( -0.943 0.000 4.750) 4.843 2.126 ( 3.415 0.000 3.563) 4.936 2.190 ( -1.579 0.000 3.883) 4.192 2.191 ( -0.685 0.000 3.712) 3.774 2.249 ( 0.716 0.000 0.584) 0.924 2.274 ( -1.076 0.000 1.491) 1.839 2.335 ( 1.103 0.000 5.977) 6.078 2.363 ( 4.677 0.000 0.575) 4.712 2.440 ( 0.857 0.000 2.534) 2.675 2.464 ( 1.450 0.000 3.886) 4.148 2.477 ( 3.663 0.000 -2.050) 4.198 2.500 ( 1.395 0.000 7.377) 7.508 2.570 ( 0.786 0.000 -5.943) 5.995 2.586 ( 6.433 0.000 -2.292) 6.829 2.625 ( 6.079 0.000 -2.881) 6.727 2.655 ( -0.066 0.000 0.951) 0.953 2.686 ( 3.071 0.000 -3.895) 4.960 2.712 ( -1.829 0.000 7.550) 7.769 2.800 ( 1.157 0.000 2.441) 2.702 2.815 ( 1.487 0.000 1.089) 1.843 2.834 ( 4.995 0.000 3.796) 6.274 2.840 ( 0.730 0.000 -0.236) 0.768 2.888 ( -7.617 0.000 1.657) 7.796 2.948 ( -3.273 0.000 1.577) 3.633 2.987 ( 0.649 0.000 -4.611) 4.656 3.029 ( -0.514 0.000 1.116) 1.228 3.074 ( -1.241 0.000 2.076) 2.419 3.077 ( -4.252 0.000 -4.020) 5.852 3.100 ( 3.057 0.000 -0.563) 3.108 3.133 ( 0.035 0.000 -2.345) 2.345 3.146 ( 1.638 0.000 -2.098) 2.662 3.150 ( -3.005 0.000 -5.771) 6.506 3.201 ( 0.741 0.000 -2.492) 2.600 3.216 ( -5.083 0.000 -3.415) 6.124 3.246 ( 0.498 0.000 -3.357) 3.394 3.316 ( -5.084 0.000 -4.284) 6.648 3.337 ( -2.693 0.000 -7.782) 8.235 3.382 ( -5.041 0.000 -1.517) 5.265 3.384 ( -7.462 0.000 -1.441) 7.600 3.401 ( -3.713 0.000 -2.331) 4.384 3.414 ( -2.711 0.000 -3.071) 4.096 3.466 ( -7.444 0.000 1.657) 7.627 3.507 ( 0.530 0.000 2.685) 2.737 3.579 ( -16.466 0.000 1.718) 16.555 3.609 ( 1.426 0.000 -2.786) 3.130 3.615 ( -2.727 0.000 -3.206) 4.209 3.666 ( -1.340 0.000 -1.799) 2.244 3.815 ( -3.846 0.000 -6.391) 7.459 3.854 ( 1.336 0.000 -0.281) 1.365 3.903 ( -2.287 0.000 -1.222) 2.593 3.965 ( -3.806 0.000 2.893) 4.781 3.968 ( 3.939 0.000 -0.923) 4.046 4.016 ( 1.581 0.000 2.953) 3.350 4.067 ( -2.123 0.000 3.107) 3.763 4.091 ( -1.510 0.000 -0.323) 1.545 4.141 ( -6.150 0.000 0.717) 6.191 4.161 ( 1.967 0.000 0.087) 1.969 4.304 ( 3.225 0.000 -1.468) 3.544 4.332 ( 4.123 0.000 -2.456) 4.799 4.377 ( 2.093 0.000 2.675) 3.396 4.384 ( 1.267 0.000 4.598) 4.770 4.444 ( 0.085 0.000 2.761) 2.763 4.459 ( 2.558 0.000 3.059) 3.988 4.460 ( -0.949 0.000 0.225) 0.975 4.499 ( 4.768 0.000 2.029) 5.182 4.511 ( -0.953 0.000 -0.668) 1.164 4.549 ( 3.386 0.000 2.696) 4.328 4.587 ( 4.503 0.000 -0.622) 4.546 4.618 ( 9.478 0.000 -0.717) 9.506 4.651 ( 3.003 0.000 0.644) 3.072 4.777 ( 0.065 0.000 3.298) 3.299 4.779 ( -3.322 0.000 -2.655) 4.252 5.163 ( -1.848 0.000 -6.588) 6.842 5.292 ( -0.006 0.000 0.465) 0.465 5.444 ( 3.045 0.000 -0.777) 3.143 5.458 ( -2.579 0.000 5.878) 6.419 5.465 ( 4.024 0.000 0.093) 4.025 5.528 ( 4.379 0.000 -0.447) 4.402 5.623 ( 1.384 0.000 2.049) 2.472 5.729 ( -3.360 0.000 1.144) 3.550 5.803 ( -6.140 0.000 -2.562) 6.653 5.909 ( 0.592 0.000 2.939) 2.998 6.001 ( -0.924 0.000 1.286) 1.584 6.028 ( 0.322 0.000 3.119) 3.136 6.054 ( 0.557 0.000 -1.944) 2.022 6.129 ( 0.199 0.000 -2.106) 2.115 6.149 ( 3.305 0.000 -2.534) 4.165 6.243 ( -2.429 0.000 -3.358) 4.145 6.284 ( 2.286 0.000 0.185) 2.294 6.656 ( 5.798 0.000 3.240) 6.642 6.727 ( -0.610 0.000 -1.408) 1.534 6.853 ( 5.384 0.000 -2.995) 6.162 6.948 ( 2.879 0.000 -5.752) 6.432 7.069 ( -1.758 0.000 2.179) 2.800 7.102 ( -1.086 0.000 2.110) 2.373 7.138 ( -3.846 0.000 0.401) 3.867 7.175 ( -6.499 0.000 0.167) 6.502 9.655 ( -0.121 0.000 1.869) 1.873 9.700 ( -1.696 0.000 3.128) 3.558 9.747 ( 1.511 0.000 0.457) 1.578 9.808 ( 1.818 0.000 0.870) 2.015 9.843 ( -0.382 0.000 -2.953) 2.977 9.910 ( 1.169 0.000 -3.020) 3.238 9.925 ( -0.729 0.000 -1.343) 1.528 9.948 ( -0.555 0.000 -0.858) 1.022 9.980 ( -0.328 0.000 0.399) 0.517 9.990 ( 2.376 0.000 0.882) 2.535 10.033 ( -1.691 0.000 -2.750) 3.228 10.060 ( 3.129 0.000 -4.304) 5.321 10.135 ( 2.719 0.000 2.277) 3.546 10.168 ( -5.994 0.000 4.292) 7.373 10.264 ( 1.254 0.000 5.410) 5.554 10.313 ( 1.546 0.000 -0.882) 1.780 10.347 ( -4.728 0.000 0.208) 4.733 10.445 ( 9.208 0.000 2.135) 9.452 10.542 ( -0.161 0.000 -0.493) 0.519 10.585 ( 5.105 0.000 -4.158) 6.584 10.661 ( 1.594 0.000 4.998) 5.246 10.663 ( -1.648 0.000 -7.881) 8.052 10.771 ( 2.114 0.000 4.777) 5.224 11.000 ( 0.470 0.000 -3.054) 3.090 11.030 ( 3.529 0.000 -1.400) 3.797 11.072 ( 0.231 0.000 -0.836) 0.867 11.135 ( -4.336 0.000 -1.515) 4.593 11.205 ( 0.435 0.000 4.565) 4.586 11.221 ( 9.587 0.000 -2.228) 9.843 11.270 ( -0.350 0.000 4.213) 4.227 11.444 ( -7.129 0.000 -1.569) 7.299 11.669 ( -0.731 0.000 -7.797) 7.832 11.682 ( 3.581 0.000 5.914) 6.914 11.954 ( -9.892 0.000 6.563) 11.871 12.000 ( -2.169 0.000 -3.694) 4.284 12.039 ( -4.341 0.000 -1.181) 4.499 12.136 ( 0.639 0.000 2.183) 2.275 12.181 ( 2.636 0.000 0.382) 2.664 12.268 ( -0.930 0.000 3.141) 3.276 12.314 ( -1.273 0.000 -1.426) 1.911 20.700 ( 3.277 0.000 1.177) 3.482 20.777 ( 3.138 0.000 -0.371) 3.159 20.883 ( -0.722 0.000 2.477) 2.580 20.975 ( -3.901 0.000 3.410) 5.181 21.081 ( 0.018 0.000 -0.590) 0.591 21.142 ( 0.507 0.000 -1.147) 1.254 21.153 ( 0.126 0.000 3.756) 3.758 21.308 ( -3.305 0.000 -2.021) 3.873 21.394 ( 0.474 0.000 -5.149) 5.171 21.411 ( 2.038 0.000 -0.091) 2.040 21.485 ( 0.090 0.000 6.514) 6.515 21.616 ( 0.823 0.000 4.142) 4.223 21.632 ( -0.381 0.000 -0.124) 0.401 21.666 ( -5.213 0.000 -2.437) 5.754 21.695 ( -1.277 0.000 5.935) 6.071 21.775 ( -2.298 0.000 -0.049) 2.299 21.920 ( 3.677 0.000 -2.662) 4.540 22.353 ( 3.646 0.000 -10.446) 11.064 22.490 ( -15.198 0.000 10.975) 18.747 22.667 ( -0.261 0.000 -1.147) 1.177 22.825 ( 2.206 0.000 7.284) 7.611 23.144 ( -2.602 0.000 -1.164) 2.851 23.146 ( 3.804 0.000 -5.529) 6.711 23.437 ( -0.407 0.000 -7.629) 7.639 26.171 ( 0.157 0.000 -0.046) 0.164 26.180 ( -0.051 0.000 -0.177) 0.185 26.204 ( -0.704 0.000 0.627) 0.943 26.214 ( -1.070 0.000 0.276) 1.105 26.254 ( 0.661 0.000 1.001) 1.199 26.300 ( 1.254 0.000 -0.549) 1.369 26.301 ( -1.962 0.000 2.738) 3.368 26.360 ( -0.559 0.000 0.763) 0.946 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 14.901 0.000 4.499) 15.565 0.891 ( 17.558 0.000 6.642) 18.772 0.917 ( -12.150 0.000 3.780) 12.725 1.187 ( -2.368 0.000 5.217) 5.729 1.209 ( 5.197 0.000 3.030) 6.016 1.259 ( -1.122 0.000 0.810) 1.384 1.296 ( -2.963 0.000 3.389) 4.502 1.337 ( 4.137 0.000 -2.826) 5.010 1.405 ( 1.541 0.000 -1.023) 1.850 1.425 ( -4.819 0.000 -3.984) 6.253 1.464 ( -2.553 0.000 -1.048) 2.760 1.523 ( -6.735 0.000 -3.570) 7.623 1.599 ( 4.296 0.000 -1.380) 4.512 1.638 ( 0.066 0.000 -0.635) 0.639 1.707 ( 5.855 0.000 -1.620) 6.075 1.734 ( 1.875 0.000 -1.308) 2.286 1.775 ( -1.617 0.000 -1.905) 2.498 1.784 ( -3.814 0.000 0.636) 3.866 1.812 ( 3.789 0.000 -3.910) 5.444 1.856 ( 1.913 0.000 -5.259) 5.596 1.930 ( 1.588 0.000 1.260) 2.028 1.988 ( 6.527 0.000 -2.277) 6.912 1.992 ( 1.824 0.000 -1.718) 2.506 2.117 ( -2.764 0.000 1.710) 3.250 2.131 ( -3.869 0.000 1.632) 4.200 2.144 ( -2.998 0.000 2.133) 3.679 2.193 ( 3.785 0.000 5.893) 7.004 2.250 ( -0.387 0.000 2.195) 2.229 2.345 ( 9.581 0.000 2.848) 9.995 2.388 ( -0.764 0.000 0.300) 0.820 2.396 ( 3.267 0.000 5.520) 6.414 2.468 ( 0.186 0.000 6.136) 6.139 2.487 ( 1.755 0.000 1.682) 2.431 2.518 ( 3.686 0.000 2.996) 4.750 2.541 ( -1.522 0.000 5.337) 5.550 2.578 ( -3.598 0.000 3.561) 5.062 2.616 ( 2.157 0.000 5.212) 5.640 2.628 ( -0.398 0.000 -4.392) 4.410 2.688 ( -6.234 0.000 -2.262) 6.631 2.732 ( 1.138 0.000 -1.604) 1.967 2.757 ( 6.203 0.000 -1.231) 6.324 2.760 ( 0.548 0.000 -0.913) 1.065 2.810 ( -1.587 0.000 1.678) 2.309 2.811 ( -0.188 0.000 1.040) 1.057 2.859 ( 0.697 0.000 2.275) 2.380 2.915 ( 1.845 0.000 0.001) 1.845 2.935 ( -7.979 0.000 -1.447) 8.110 2.965 ( -2.672 0.000 -0.910) 2.823 2.984 ( -7.131 0.000 0.453) 7.145 3.013 ( -9.611 0.000 0.542) 9.626 3.036 ( 7.306 0.000 -0.687) 7.338 3.088 ( 5.089 0.000 -4.672) 6.908 3.096 ( -0.552 0.000 -2.817) 2.871 3.137 ( -0.751 0.000 -2.044) 2.177 3.173 ( -1.956 0.000 -3.956) 4.413 3.187 ( 1.833 0.000 -0.455) 1.888 3.219 ( -0.715 0.000 -3.849) 3.915 3.228 ( -1.403 0.000 -4.741) 4.945 3.233 ( 3.939 0.000 -4.643) 6.089 3.258 ( -5.202 0.000 -2.845) 5.929 3.277 ( -5.108 0.000 -5.352) 7.398 3.299 ( 2.742 0.000 -1.124) 2.964 3.315 ( -3.462 0.000 -6.262) 7.155 3.366 ( -2.363 0.000 0.094) 2.365 3.398 ( -2.249 0.000 1.973) 2.992 3.403 ( -2.207 0.000 -0.447) 2.252 3.517 ( 1.857 0.000 -3.116) 3.627 3.614 ( -5.990 0.000 -4.696) 7.611 3.622 ( 2.846 0.000 -0.492) 2.888 3.684 ( 5.034 0.000 -2.620) 5.675 3.716 ( -5.939 0.000 -2.054) 6.284 3.782 ( -4.475 0.000 -4.950) 6.673 3.871 ( 0.513 0.000 3.470) 3.508 3.949 ( -4.520 0.000 0.011) 4.520 3.987 ( -0.762 0.000 -0.726) 1.053 4.002 ( -2.116 0.000 -1.668) 2.694 4.030 ( 3.806 0.000 2.187) 4.389 4.068 ( 0.498 0.000 0.716) 0.872 4.087 ( -0.900 0.000 0.698) 1.138 4.124 ( -4.370 0.000 -1.555) 4.638 4.343 ( 0.886 0.000 2.761) 2.900 4.359 ( -1.317 0.000 5.982) 6.125 4.373 ( 0.601 0.000 0.383) 0.713 4.385 ( -0.711 0.000 1.416) 1.584 4.475 ( 2.398 0.000 1.194) 2.679 4.499 ( 0.302 0.000 0.917) 0.966 4.527 ( 4.165 0.000 -1.051) 4.296 4.542 ( 4.821 0.000 1.426) 5.027 4.581 ( 0.123 0.000 -1.055) 1.062 4.597 ( 0.011 0.000 1.996) 1.996 4.620 ( 3.321 0.000 1.372) 3.593 4.693 ( -3.772 0.000 -0.766) 3.849 4.700 ( 2.937 0.000 2.552) 3.891 4.757 ( -2.272 0.000 3.484) 4.159 4.874 ( 11.624 0.000 -1.654) 11.741 5.067 ( -7.897 0.000 -3.413) 8.604 5.317 ( 2.714 0.000 2.435) 3.646 5.388 ( -4.168 0.000 4.525) 6.152 5.502 ( 3.733 0.000 -1.269) 3.943 5.556 ( 2.105 0.000 1.745) 2.735 5.610 ( 3.191 0.000 0.397) 3.215 5.639 ( -1.615 0.000 -0.445) 1.675 5.640 ( -0.040 0.000 1.819) 1.819 5.713 ( -5.035 0.000 -1.256) 5.190 5.934 ( 2.049 0.000 1.400) 2.482 5.975 ( -1.811 0.000 1.146) 2.143 6.048 ( 1.479 0.000 -0.357) 1.522 6.067 ( 0.028 0.000 -3.517) 3.517 6.137 ( 1.390 0.000 -0.210) 1.406 6.187 ( -3.176 0.000 -1.842) 3.672 6.223 ( 4.103 0.000 -3.171) 5.185 6.291 ( -2.200 0.000 -3.619) 4.235 6.790 ( 7.458 0.000 2.192) 7.773 6.806 ( 8.941 0.000 2.253) 9.221 6.952 ( 0.089 0.000 -1.901) 1.903 6.957 ( -6.086 0.000 -0.442) 6.102 6.994 ( -1.953 0.000 0.695) 2.073 7.050 ( -1.626 0.000 -0.766) 1.798 7.063 ( -3.750 0.000 0.581) 3.794 7.074 ( -1.795 0.000 -0.542) 1.875 9.655 ( 0.249 0.000 2.033) 2.048 9.669 ( -1.274 0.000 2.495) 2.801 9.799 ( 3.524 0.000 -0.243) 3.532 9.839 ( -0.322 0.000 -2.510) 2.530 9.848 ( 2.194 0.000 1.420) 2.613 9.892 ( -2.249 0.000 0.700) 2.355 9.910 ( -0.133 0.000 -1.711) 1.716 9.955 ( 1.919 0.000 -1.410) 2.381 9.966 ( -4.728 0.000 -1.987) 5.129 10.002 ( -2.961 0.000 -0.624) 3.026 10.014 ( 3.723 0.000 -1.570) 4.041 10.091 ( -2.266 0.000 -5.376) 5.834 10.108 ( 1.767 0.000 4.622) 4.948 10.151 ( -1.565 0.000 4.646) 4.903 10.275 ( 1.629 0.000 0.545) 1.718 10.321 ( 5.102 0.000 4.401) 6.738 10.339 ( -2.052 0.000 -1.733) 2.686 10.424 ( -4.784 0.000 5.879) 7.580 10.637 ( 0.411 0.000 -5.196) 5.212 10.649 ( 1.705 0.000 -1.409) 2.212 10.649 ( 2.969 0.000 -1.129) 3.176 10.684 ( 0.297 0.000 4.286) 4.296 10.856 ( 6.822 0.000 0.359) 6.831 10.991 ( -4.557 0.000 -2.518) 5.206 11.052 ( -1.119 0.000 0.356) 1.174 11.067 ( -0.891 0.000 1.563) 1.799 11.141 ( 7.462 0.000 -1.777) 7.671 11.221 ( 1.147 0.000 3.730) 3.902 11.247 ( -1.486 0.000 4.294) 4.544 11.295 ( -7.983 0.000 -1.798) 8.183 11.425 ( 11.009 0.000 -4.445) 11.872 11.619 ( -7.391 0.000 -8.642) 11.372 11.786 ( 6.750 0.000 2.651) 7.251 11.846 ( 1.074 0.000 4.408) 4.537 11.924 ( -7.025 0.000 0.206) 7.028 11.928 ( -5.098 0.000 -3.090) 5.961 12.167 ( 2.467 0.000 3.090) 3.954 12.223 ( -3.022 0.000 4.394) 5.333 12.237 ( 2.699 0.000 -0.804) 2.817 12.281 ( -1.966 0.000 -1.493) 2.469 20.785 ( 5.167 0.000 2.847) 5.899 20.833 ( 2.212 0.000 2.429) 3.286 20.865 ( -1.205 0.000 3.950) 4.130 20.887 ( -5.081 0.000 4.131) 6.549 21.119 ( 4.355 0.000 -3.216) 5.414 21.153 ( 0.586 0.000 -0.978) 1.140 21.159 ( 0.094 0.000 0.696) 0.703 21.224 ( -5.445 0.000 -3.229) 6.331 21.408 ( 1.484 0.000 -0.625) 1.610 21.453 ( -2.741 0.000 3.747) 4.643 21.458 ( 3.318 0.000 0.595) 3.371 21.548 ( -5.800 0.000 -0.060) 5.801 21.641 ( 1.137 0.000 0.396) 1.204 21.655 ( 2.805 0.000 1.093) 3.010 21.670 ( -1.568 0.000 2.759) 3.173 21.718 ( -3.369 0.000 0.150) 3.372 22.038 ( 8.650 0.000 0.461) 8.662 22.237 ( -11.569 0.000 6.308) 13.177 22.453 ( 6.439 0.000 -7.132) 9.609 22.585 ( -6.646 0.000 -3.065) 7.318 22.935 ( 7.349 0.000 2.931) 7.912 23.065 ( -5.561 0.000 0.605) 5.594 23.254 ( 6.461 0.000 -6.103) 8.888 23.372 ( -5.314 0.000 -6.060) 8.060 26.178 ( 0.587 0.000 0.251) 0.638 26.181 ( 0.284 0.000 0.351) 0.451 26.191 ( -0.633 0.000 0.546) 0.836 26.194 ( -0.975 0.000 0.331) 1.030 26.267 ( 0.569 0.000 1.110) 1.247 26.278 ( -0.685 0.000 1.677) 1.811 26.325 ( 1.204 0.000 -0.314) 1.244 26.345 ( -0.944 0.000 0.043) 0.945 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 10.246 15.161) 18.299 0.662 ( 0.000 19.142 10.390) 21.780 0.843 ( 0.000 7.353 22.440) 23.614 0.979 ( 0.000 -2.426 11.158) 11.419 1.066 ( 0.000 0.620 1.990) 2.085 1.175 ( 0.000 0.255 1.174) 1.202 1.299 ( 0.000 -5.048 1.210) 5.191 1.335 ( 0.000 0.038 1.865) 1.865 1.337 ( 0.000 7.245 -1.672) 7.436 1.399 ( 0.000 0.657 -10.085) 10.106 1.539 ( 0.000 7.362 1.329) 7.481 1.564 ( 0.000 1.463 1.720) 2.258 1.650 ( 0.000 1.305 -6.409) 6.541 1.660 ( 0.000 -2.526 -9.759) 10.081 1.693 ( 0.000 2.713 -3.058) 4.088 1.718 ( 0.000 -3.536 0.185) 3.541 1.733 ( 0.000 -5.181 -0.760) 5.237 1.829 ( 0.000 1.714 -0.100) 1.717 1.835 ( 0.000 -0.181 -0.903) 0.921 1.867 ( 0.000 -1.772 -3.003) 3.487 1.910 ( 0.000 -0.166 -5.836) 5.838 1.964 ( 0.000 -5.745 -2.475) 6.255 2.038 ( 0.000 3.371 3.321) 4.732 2.080 ( 0.000 -1.088 1.568) 1.908 2.148 ( 0.000 -0.619 0.955) 1.138 2.210 ( 0.000 -0.016 3.173) 3.173 2.213 ( 0.000 -0.766 0.799) 1.107 2.263 ( 0.000 4.290 -0.428) 4.312 2.281 ( 0.000 -4.514 9.926) 10.904 2.319 ( 0.000 -1.103 2.277) 2.530 2.326 ( 0.000 0.554 4.361) 4.396 2.361 ( 0.000 -9.301 4.131) 10.178 2.372 ( 0.000 -3.145 0.809) 3.248 2.413 ( 0.000 2.949 -1.158) 3.169 2.504 ( 0.000 1.744 -2.409) 2.974 2.524 ( 0.000 -0.799 1.006) 1.285 2.555 ( 0.000 4.968 1.172) 5.104 2.606 ( 0.000 4.737 0.307) 4.747 2.622 ( 0.000 0.427 0.981) 1.070 2.702 ( 0.000 1.284 -2.839) 3.116 2.713 ( 0.000 0.992 -3.216) 3.366 2.739 ( 0.000 -2.363 1.716) 2.920 2.805 ( 0.000 3.444 3.532) 4.934 2.822 ( 0.000 2.236 0.133) 2.239 2.864 ( 0.000 -2.968 1.911) 3.530 2.926 ( 0.000 -3.706 0.846) 3.801 2.953 ( 0.000 -2.188 -0.655) 2.284 2.978 ( 0.000 0.387 -4.173) 4.191 3.012 ( 0.000 -1.055 -0.259) 1.087 3.037 ( 0.000 -5.937 -6.540) 8.833 3.073 ( 0.000 -2.864 -4.048) 4.958 3.087 ( 0.000 1.564 -3.793) 4.103 3.121 ( 0.000 2.301 0.563) 2.369 3.131 ( 0.000 0.248 -3.201) 3.211 3.178 ( 0.000 0.538 -1.121) 1.243 3.247 ( 0.000 1.125 -3.634) 3.805 3.260 ( 0.000 1.924 -3.695) 4.166 3.287 ( 0.000 -4.362 0.774) 4.430 3.311 ( 0.000 -2.892 -7.069) 7.637 3.345 ( 0.000 -2.071 -3.107) 3.734 3.368 ( 0.000 0.441 -3.925) 3.950 3.387 ( 0.000 -1.305 -0.371) 1.357 3.433 ( 0.000 -3.406 -2.500) 4.225 3.446 ( 0.000 -4.386 0.275) 4.395 3.545 ( 0.000 3.970 1.602) 4.281 3.599 ( 0.000 0.309 -2.565) 2.584 3.652 ( 0.000 2.660 -2.449) 3.616 3.695 ( 0.000 -0.028 -2.348) 2.348 3.770 ( 0.000 2.986 0.280) 2.999 3.788 ( 0.000 0.619 3.528) 3.582 3.838 ( 0.000 -0.969 2.306) 2.501 3.849 ( 0.000 -2.157 -2.280) 3.139 3.852 ( 0.000 0.409 1.600) 1.651 3.934 ( 0.000 -2.670 3.598) 4.480 3.957 ( 0.000 1.702 -0.811) 1.885 4.009 ( 0.000 -1.809 3.776) 4.187 4.025 ( 0.000 -1.920 1.599) 2.499 4.066 ( 0.000 -1.523 -0.309) 1.554 4.194 ( 0.000 2.640 1.629) 3.103 4.221 ( 0.000 0.688 -4.096) 4.153 4.279 ( 0.000 2.190 -3.303) 3.963 4.318 ( 0.000 1.758 -0.507) 1.830 4.328 ( 0.000 3.029 -2.136) 3.707 4.361 ( 0.000 -0.762 0.594) 0.967 4.418 ( 0.000 1.598 3.913) 4.226 4.418 ( 0.000 1.975 0.253) 1.991 4.466 ( 0.000 1.185 0.105) 1.190 4.479 ( 0.000 -0.585 -0.619) 0.852 4.509 ( 0.000 -0.395 2.525) 2.556 4.537 ( 0.000 -0.240 1.747) 1.763 4.555 ( 0.000 -2.322 -0.038) 2.322 4.569 ( 0.000 -1.441 -0.133) 1.448 4.614 ( 0.000 5.407 6.167) 8.202 4.790 ( 0.000 0.171 3.610) 3.614 4.892 ( 0.000 5.666 -2.463) 6.178 5.076 ( 0.000 -3.485 -0.795) 3.574 5.389 ( 0.000 0.105 1.290) 1.294 5.404 ( 0.000 2.946 -1.987) 3.553 5.446 ( 0.000 -0.213 1.283) 1.300 5.458 ( 0.000 -0.569 -1.108) 1.246 5.533 ( 0.000 4.063 3.341) 5.260 5.640 ( 0.000 2.946 0.689) 3.025 5.733 ( 0.000 -1.581 -2.246) 2.747 5.757 ( 0.000 -4.880 0.550) 4.910 5.956 ( 0.000 1.141 2.612) 2.851 5.987 ( 0.000 -2.824 4.712) 5.493 5.998 ( 0.000 -2.661 0.744) 2.763 6.050 ( 0.000 2.793 -0.800) 2.905 6.068 ( 0.000 -3.000 -1.042) 3.176 6.122 ( 0.000 0.011 -1.700) 1.700 6.228 ( 0.000 -3.548 -3.218) 4.790 6.232 ( 0.000 -2.372 0.464) 2.417 6.596 ( 0.000 0.605 2.527) 2.598 6.696 ( 0.000 -3.607 -0.685) 3.672 6.826 ( 0.000 2.002 -4.417) 4.850 6.898 ( 0.000 -1.129 -6.611) 6.707 7.083 ( 0.000 0.387 3.725) 3.745 7.112 ( 0.000 -0.369 2.930) 2.953 7.192 ( 0.000 1.078 -0.540) 1.205 7.237 ( 0.000 -0.493 -0.857) 0.989 9.721 ( 0.000 1.461 -1.675) 2.223 9.742 ( 0.000 1.417 1.929) 2.394 9.768 ( 0.000 2.952 -0.845) 3.070 9.772 ( 0.000 -0.542 0.246) 0.595 9.849 ( 0.000 0.720 -1.731) 1.875 9.865 ( 0.000 -1.008 -2.469) 2.667 9.924 ( 0.000 2.110 -0.521) 2.173 9.945 ( 0.000 -0.392 -1.708) 1.753 9.962 ( 0.000 -3.618 -1.998) 4.133 9.987 ( 0.000 -0.991 1.515) 1.810 10.039 ( 0.000 1.299 1.127) 1.720 10.088 ( 0.000 1.135 1.342) 1.758 10.121 ( 0.000 1.518 -0.284) 1.545 10.156 ( 0.000 0.051 1.526) 1.527 10.252 ( 0.000 -1.354 5.222) 5.395 10.272 ( 0.000 -0.914 7.235) 7.292 10.335 ( 0.000 3.511 1.737) 3.917 10.425 ( 0.000 -0.670 -2.243) 2.341 10.507 ( 0.000 -1.029 6.572) 6.652 10.580 ( 0.000 -2.854 1.524) 3.236 10.654 ( 0.000 7.758 0.310) 7.764 10.742 ( 0.000 2.548 -3.269) 4.145 10.822 ( 0.000 3.051 -2.526) 3.961 11.012 ( 0.000 -0.752 0.941) 1.205 11.059 ( 0.000 -1.363 -4.128) 4.348 11.066 ( 0.000 4.864 -3.037) 5.735 11.077 ( 0.000 1.623 -5.313) 5.555 11.204 ( 0.000 0.157 -3.257) 3.260 11.208 ( 0.000 0.724 1.244) 1.439 11.246 ( 0.000 -1.348 2.453) 2.799 11.492 ( 0.000 -1.859 -1.242) 2.236 11.605 ( 0.000 -6.635 -4.464) 7.997 11.694 ( 0.000 4.138 8.203) 9.187 11.986 ( 0.000 -8.149 5.441) 9.798 11.994 ( 0.000 -1.743 -2.016) 2.665 12.022 ( 0.000 -7.844 3.835) 8.732 12.125 ( 0.000 -0.521 3.769) 3.805 12.157 ( 0.000 0.508 0.458) 0.684 12.212 ( 0.000 3.032 -0.273) 3.044 12.320 ( 0.000 -0.988 -1.672) 1.942 20.712 ( 0.000 4.143 0.075) 4.144 20.837 ( 0.000 5.921 -5.512) 8.089 20.885 ( 0.000 -0.913 -0.091) 0.917 21.005 ( 0.000 -4.191 0.749) 4.257 21.092 ( 0.000 4.205 1.166) 4.364 21.103 ( 0.000 -3.774 5.774) 6.898 21.112 ( 0.000 -2.338 -0.613) 2.418 21.328 ( 0.000 1.920 -0.690) 2.040 21.349 ( 0.000 -2.416 -0.797) 2.544 21.454 ( 0.000 0.499 5.023) 5.047 21.506 ( 0.000 3.859 -5.013) 6.326 21.591 ( 0.000 -7.425 4.313) 8.587 21.619 ( 0.000 1.440 4.912) 5.119 21.658 ( 0.000 -1.497 -0.352) 1.538 21.726 ( 0.000 1.336 4.211) 4.418 21.735 ( 0.000 1.023 4.229) 4.351 22.085 ( 0.000 9.165 -2.577) 9.521 22.341 ( 0.000 5.766 -11.410) 12.784 22.535 ( 0.000 -9.826 0.199) 9.828 22.640 ( 0.000 -7.357 -2.075) 7.644 22.803 ( 0.000 0.799 10.820) 10.850 23.067 ( 0.000 -6.790 -0.697) 6.825 23.214 ( 0.000 3.422 -2.956) 4.522 23.354 ( 0.000 -2.549 -6.240) 6.740 26.187 ( 0.000 1.340 -0.354) 1.386 26.197 ( 0.000 1.550 -0.675) 1.691 26.226 ( 0.000 1.219 1.096) 1.639 26.238 ( 0.000 -0.787 0.507) 0.936 26.251 ( 0.000 2.100 0.732) 2.224 26.272 ( 0.000 -1.184 -0.917) 1.497 26.289 ( 0.000 -2.119 2.661) 3.402 26.358 ( 0.000 -1.876 0.513) 1.945 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 11.783 7.507 11.444) 18.059 0.730 ( 6.263 20.361 5.734) 22.061 0.967 ( 6.640 -3.436 8.581) 11.381 1.024 ( 7.565 0.717 13.447) 15.446 1.168 ( 4.189 1.378 -0.287) 4.419 1.230 ( 6.505 0.977 8.140) 10.465 1.293 ( 0.065 -0.641 -0.909) 1.114 1.345 ( 2.200 -0.515 2.927) 3.698 1.361 ( 2.756 1.853 -2.907) 4.414 1.459 ( -0.498 1.891 -4.929) 5.303 1.519 ( -0.444 1.481 -1.980) 2.512 1.570 ( 2.368 5.262 2.334) 6.225 1.599 ( -1.439 0.798 -9.451) 9.594 1.655 ( -4.281 4.000 -2.285) 6.289 1.678 ( -1.199 -1.288 0.560) 1.846 1.722 ( 0.138 -3.928 -0.992) 4.053 1.747 ( 1.142 -2.552 -2.919) 4.042 1.797 ( -1.365 -2.036 2.044) 3.192 1.847 ( 0.523 2.017 -2.372) 3.158 1.851 ( -0.450 0.596 -3.935) 4.005 1.900 ( -1.079 -0.374 -2.359) 2.621 1.944 ( -1.963 -2.050 -4.028) 4.927 1.998 ( -0.828 2.192 -1.766) 2.934 2.075 ( 0.559 -2.717 2.592) 3.796 2.104 ( -0.263 -1.948 2.352) 3.065 2.186 ( -1.830 -1.464 4.425) 5.008 2.221 ( -0.357 1.276 4.913) 5.088 2.260 ( -1.382 0.741 1.489) 2.162 2.273 ( -1.710 0.146 4.237) 4.572 2.308 ( 0.666 -3.004 4.001) 5.047 2.337 ( 0.367 -3.150 3.287) 4.567 2.395 ( 3.362 -4.048 2.983) 6.048 2.426 ( 5.258 -1.501 0.362) 5.480 2.487 ( 1.382 -0.764 2.113) 2.638 2.533 ( 3.362 4.580 -2.602) 6.249 2.587 ( 5.826 0.167 -2.737) 6.439 2.617 ( 2.368 4.249 -0.777) 4.927 2.642 ( 5.589 0.997 -1.892) 5.984 2.665 ( -0.690 0.638 -0.639) 1.136 2.674 ( 3.048 1.538 -2.026) 3.970 2.729 ( 1.500 -0.842 1.310) 2.163 2.759 ( 1.727 -0.426 -0.413) 1.827 2.804 ( -0.159 2.066 2.707) 3.410 2.830 ( -0.623 -1.182 1.427) 1.955 2.859 ( -0.765 -3.134 -0.092) 3.228 2.913 ( -3.115 1.992 0.153) 3.701 2.913 ( -0.306 -0.320 1.323) 1.395 2.978 ( -0.637 -0.457 -1.291) 1.511 2.997 ( 0.770 -4.983 -3.256) 6.002 3.025 ( -0.405 -3.614 0.238) 3.645 3.065 ( -1.920 -1.697 -1.330) 2.887 3.081 ( -0.684 -1.230 -3.785) 4.038 3.100 ( -1.384 3.420 0.119) 3.691 3.145 ( 0.607 1.994 -1.608) 2.632 3.188 ( -3.970 1.256 -1.998) 4.618 3.203 ( 0.816 -0.546 -2.405) 2.598 3.239 ( -3.271 -1.104 -1.665) 3.833 3.266 ( -1.058 -1.188 -4.239) 4.528 3.304 ( -5.517 -2.345 -3.315) 6.850 3.324 ( -2.616 -2.117 -4.195) 5.378 3.333 ( -1.784 0.017 -4.916) 5.230 3.356 ( -1.006 -2.394 -1.409) 2.954 3.392 ( -3.251 -0.971 -3.193) 4.659 3.408 ( -4.644 -2.198 0.391) 5.153 3.467 ( -9.746 0.400 -0.537) 9.769 3.488 ( -6.924 -1.150 -0.874) 7.073 3.551 ( -2.921 0.001 -1.862) 3.464 3.589 ( -15.597 1.340 0.132) 15.655 3.636 ( 1.602 -0.629 -2.989) 3.449 3.691 ( -6.570 -0.152 -0.020) 6.572 3.784 ( -1.375 0.295 0.969) 1.708 3.873 ( -2.210 -0.948 -1.379) 2.772 3.892 ( 2.182 -0.117 -0.133) 2.189 3.917 ( -0.973 -0.707 0.486) 1.297 3.940 ( 0.397 -1.842 1.426) 2.363 4.017 ( 0.346 -1.018 0.918) 1.414 4.094 ( 0.393 0.667 1.419) 1.616 4.107 ( 1.600 -1.011 -0.827) 2.066 4.158 ( -2.118 2.304 -0.632) 3.193 4.169 ( -5.450 0.976 -0.249) 5.543 4.315 ( 1.591 1.500 -1.482) 2.641 4.345 ( 2.348 0.930 2.351) 3.450 4.370 ( 4.802 1.339 -1.593) 5.233 4.448 ( 3.632 0.986 0.974) 3.888 4.465 ( 0.580 1.960 0.509) 2.106 4.476 ( 3.404 3.048 2.285) 5.109 4.480 ( 0.534 -0.510 -0.688) 1.010 4.508 ( 2.910 3.303 2.163) 4.905 4.538 ( 1.965 0.039 1.514) 2.481 4.569 ( 3.994 -1.102 1.527) 4.415 4.580 ( 2.030 2.409 1.946) 3.703 4.605 ( 7.310 -1.234 0.408) 7.424 4.633 ( 3.475 -0.061 2.003) 4.012 4.790 ( -0.320 -0.081 3.729) 3.744 4.847 ( -4.019 5.626 -1.643) 7.106 5.077 ( -1.016 -5.034 -1.273) 5.291 5.365 ( -0.913 3.552 -0.293) 3.679 5.438 ( 2.742 -0.650 1.107) 3.028 5.447 ( 0.487 -0.061 3.090) 3.129 5.501 ( 1.555 1.163 0.277) 1.962 5.558 ( 3.649 2.371 -1.272) 4.534 5.651 ( 0.821 2.200 0.682) 2.445 5.721 ( -2.464 -0.362 -0.262) 2.504 5.731 ( -1.505 -3.548 -1.609) 4.176 5.946 ( -0.223 2.304 2.956) 3.754 5.995 ( 0.103 -1.473 2.980) 3.326 6.008 ( 1.472 -1.124 0.123) 1.856 6.036 ( -0.189 0.569 -1.103) 1.256 6.088 ( 0.677 -3.087 -1.183) 3.375 6.127 ( 0.399 -1.268 -1.695) 2.154 6.215 ( -1.104 -2.843 -2.658) 4.045 6.253 ( 1.190 -3.383 -1.152) 3.767 6.653 ( 5.742 0.168 2.759) 6.373 6.704 ( 1.720 -1.796 0.415) 2.522 6.868 ( 4.199 1.370 -3.974) 5.941 6.935 ( 2.986 -1.210 -5.707) 6.554 7.071 ( -1.604 0.330 2.405) 2.910 7.100 ( -1.301 -0.411 2.168) 2.562 7.145 ( -4.340 0.772 -0.019) 4.408 7.175 ( -6.082 -0.156 -0.379) 6.095 9.689 ( -1.057 2.105 0.746) 2.471 9.731 ( -1.302 2.725 2.270) 3.779 9.771 ( 0.315 1.228 0.286) 1.299 9.780 ( 1.357 -1.415 -0.242) 1.975 9.847 ( 0.175 0.355 -1.259) 1.319 9.911 ( -0.870 -1.556 -0.640) 1.894 9.934 ( 0.780 1.277 -3.317) 3.639 9.946 ( 0.937 -2.144 0.952) 2.526 9.968 ( 0.375 0.364 -3.901) 3.936 9.980 ( 0.364 -2.173 -4.347) 4.873 10.017 ( -0.109 1.999 1.946) 2.792 10.085 ( 0.507 0.623 -0.057) 0.805 10.166 ( 1.323 1.970 3.240) 4.017 10.166 ( -1.794 0.984 1.920) 2.806 10.243 ( 0.742 -0.903 4.709) 4.852 10.330 ( 2.067 -2.707 0.567) 3.452 10.382 ( 2.686 0.156 2.103) 3.415 10.402 ( 2.654 1.455 4.231) 5.202 10.491 ( -1.726 2.525 6.102) 6.825 10.610 ( 3.698 -2.215 0.288) 4.320 10.673 ( 2.225 3.000 -2.468) 4.477 10.745 ( 0.041 2.372 -2.233) 3.258 10.820 ( -0.164 3.279 -3.104) 4.518 11.007 ( 0.010 -1.126 1.300) 1.720 11.041 ( -1.999 -2.796 -4.387) 5.573 11.087 ( 0.861 1.765 -0.637) 2.064 11.096 ( 1.678 3.987 -3.130) 5.339 11.189 ( -1.193 -0.417 -0.616) 1.406 11.241 ( 1.583 -0.721 0.670) 1.864 11.270 ( 3.925 0.038 -1.080) 4.071 11.448 ( -4.584 0.413 -1.129) 4.739 11.592 ( -0.385 -5.730 -4.823) 7.499 11.716 ( 2.756 2.733 5.817) 6.993 11.901 ( -6.197 -4.523 7.651) 10.835 11.971 ( -2.624 -3.112 0.471) 4.098 11.997 ( -1.817 -2.388 -1.033) 3.173 12.158 ( 2.224 -1.182 1.144) 2.766 12.177 ( 0.158 0.230 2.529) 2.545 12.206 ( 0.179 0.350 0.274) 0.479 12.310 ( -1.264 -1.449 -1.664) 2.543 20.737 ( 2.566 3.418 0.924) 4.373 20.838 ( 0.519 2.772 -1.518) 3.203 20.902 ( 0.776 2.474 0.815) 2.718 21.003 ( -4.088 1.935 3.240) 5.564 21.024 ( 1.146 -3.992 0.533) 4.187 21.119 ( 0.631 -0.340 -0.588) 0.927 21.153 ( 1.439 -1.291 0.022) 1.934 21.322 ( -2.104 -3.840 -2.079) 4.847 21.349 ( 0.963 3.278 -0.981) 3.554 21.468 ( 0.828 -0.221 5.951) 6.012 21.514 ( 0.283 3.876 -2.556) 4.652 21.575 ( 0.117 -4.737 3.763) 6.051 21.632 ( 0.173 -0.178 2.729) 2.740 21.650 ( -0.366 -0.159 0.210) 0.451 21.689 ( -1.840 1.470 2.706) 3.588 21.738 ( -1.115 0.015 2.484) 2.723 22.065 ( -1.175 8.842 -1.113) 8.989 22.352 ( 0.518 2.969 -7.490) 8.073 22.485 ( -8.986 -4.200 2.109) 10.141 22.572 ( -0.871 -7.975 -0.597) 8.045 22.821 ( 2.896 1.569 7.979) 8.633 23.082 ( 3.199 -5.922 -3.935) 7.797 23.173 ( -3.914 2.791 -3.068) 5.703 23.366 ( -0.993 -5.352 -6.747) 8.669 26.188 ( 0.129 1.297 -0.051) 1.304 26.197 ( 0.009 1.533 -0.195) 1.545 26.212 ( -0.814 0.749 0.658) 1.287 26.230 ( -0.954 0.595 0.541) 1.248 26.258 ( 0.829 0.829 0.544) 1.292 26.285 ( -0.382 -0.963 2.169) 2.404 26.291 ( 1.303 -0.750 -0.369) 1.548 26.349 ( -0.701 -1.420 0.492) 1.658 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 8.912 15.865 2.873) 18.422 0.909 ( 13.654 2.943 5.467) 14.999 1.008 ( -2.280 4.399 2.896) 5.740 1.175 ( -1.285 -0.497 3.043) 3.340 1.200 ( -4.551 0.762 2.167) 5.098 1.218 ( 3.219 -2.409 7.457) 8.472 1.301 ( 1.225 -1.022 -0.724) 1.752 1.373 ( -3.592 -0.597 -1.372) 3.891 1.410 ( 4.059 4.422 -2.860) 6.649 1.439 ( 0.064 -0.130 1.779) 1.785 1.506 ( -4.065 4.754 0.304) 6.262 1.546 ( -3.056 0.259 -3.361) 4.550 1.563 ( 2.038 -0.935 -1.476) 2.684 1.616 ( -0.560 -0.789 -2.948) 3.103 1.693 ( -1.150 -1.921 1.333) 2.606 1.725 ( -4.047 -3.353 3.613) 6.377 1.765 ( 4.449 3.253 -2.598) 6.093 1.832 ( 4.444 0.504 -1.624) 4.758 1.850 ( -1.748 3.432 -1.867) 4.280 1.884 ( 1.027 0.671 -4.243) 4.417 1.916 ( 7.589 -0.779 1.759) 7.829 1.969 ( 2.677 -2.133 -1.617) 3.786 1.993 ( 1.277 0.822 -1.535) 2.159 2.089 ( -2.294 -1.658 -0.084) 2.832 2.115 ( -3.366 -1.058 4.538) 5.748 2.142 ( -0.047 -0.410 2.122) 2.162 2.204 ( -0.584 0.590 4.379) 4.457 2.242 ( -1.732 -1.633 2.687) 3.590 2.285 ( 8.144 -2.964 0.290) 8.672 2.372 ( 3.678 -3.302 2.111) 5.375 2.401 ( 3.617 1.256 1.735) 4.204 2.423 ( 0.474 0.705 0.361) 0.923 2.470 ( 0.638 -1.275 1.022) 1.755 2.533 ( 4.878 -2.975 4.845) 7.491 2.573 ( 4.438 1.736 1.713) 5.064 2.584 ( -6.951 0.171 1.887) 7.204 2.636 ( -3.982 0.290 2.682) 4.810 2.651 ( -0.075 1.969 0.218) 1.982 2.694 ( -2.861 -2.265 0.321) 3.663 2.701 ( -4.934 4.039 2.055) 6.700 2.755 ( 3.045 1.277 -2.966) 4.439 2.814 ( 4.847 2.988 -0.125) 5.696 2.826 ( 4.210 0.772 -1.424) 4.511 2.854 ( 2.049 1.261 -0.011) 2.406 2.864 ( 1.579 -0.320 -0.620) 1.726 2.891 ( 0.312 0.820 1.048) 1.367 2.922 ( -2.397 -2.621 -0.847) 3.652 2.930 ( -4.535 0.326 0.160) 4.550 2.996 ( -2.673 -1.351 -2.193) 3.712 3.018 ( -3.867 -0.208 -1.841) 4.288 3.036 ( 1.966 0.172 -0.965) 2.196 3.072 ( -2.253 -2.517 -2.310) 4.093 3.094 ( -2.122 -0.857 -0.373) 2.319 3.110 ( -0.135 -0.292 -1.905) 1.932 3.118 ( 1.512 0.352 -0.400) 1.603 3.160 ( 0.326 -4.150 -1.813) 4.540 3.172 ( -1.709 -0.057 -0.793) 1.885 3.212 ( -1.297 -2.827 -3.870) 4.964 3.241 ( -1.750 -0.609 -1.072) 2.141 3.257 ( -4.980 -3.431 -3.573) 7.024 3.280 ( -4.139 -2.313 -2.686) 5.449 3.297 ( -4.293 0.914 -2.804) 5.209 3.320 ( -0.204 -0.013 -3.125) 3.132 3.353 ( -1.267 -0.881 -1.852) 2.411 3.361 ( -0.902 -1.699 0.467) 1.980 3.381 ( -2.125 -0.601 -0.541) 2.274 3.460 ( 0.035 -3.902 -0.462) 3.929 3.523 ( -7.146 -6.914 1.038) 9.998 3.596 ( 4.588 1.142 -7.239) 8.647 3.711 ( 5.304 -1.250 -6.005) 8.110 3.729 ( -7.254 1.532 -7.766) 10.737 3.805 ( -1.948 2.200 -3.135) 4.297 3.902 ( 0.669 2.651 2.558) 3.744 3.926 ( -1.289 -1.729 0.596) 2.238 3.964 ( 1.551 -0.542 1.063) 1.957 4.007 ( -2.399 0.696 0.685) 2.590 4.059 ( 0.339 1.219 0.130) 1.272 4.077 ( -1.831 0.245 -0.424) 1.896 4.094 ( -1.160 -0.115 -1.780) 2.128 4.127 ( -2.529 -0.507 -2.520) 3.606 4.345 ( 1.443 1.130 2.730) 3.288 4.377 ( -1.227 2.620 2.928) 4.116 4.417 ( 1.878 1.214 4.575) 5.093 4.454 ( -2.188 2.765 5.285) 6.354 4.488 ( 1.760 2.040 -0.595) 2.759 4.509 ( 0.670 2.399 -0.376) 2.519 4.522 ( 3.359 -0.230 -0.628) 3.425 4.565 ( 1.287 0.496 0.392) 1.434 4.587 ( 1.859 1.565 -0.919) 2.598 4.605 ( 0.679 0.612 2.139) 2.327 4.643 ( 4.842 1.804 0.995) 5.262 4.688 ( 2.392 -0.482 2.398) 3.421 4.751 ( -3.231 4.740 0.424) 5.752 4.757 ( -1.689 0.029 4.093) 4.428 4.841 ( 9.180 -3.057 0.832) 9.711 5.004 ( -6.575 -5.119 -0.387) 8.342 5.374 ( 1.693 4.296 1.336) 4.807 5.417 ( -2.339 2.617 3.344) 4.848 5.512 ( 3.661 -0.635 -0.513) 3.751 5.543 ( 1.867 -0.680 0.453) 2.038 5.625 ( 1.430 0.516 -1.570) 2.186 5.653 ( -1.243 0.725 -0.503) 1.524 5.667 ( -0.614 1.986 -1.449) 2.534 5.696 ( -1.963 -0.108 0.243) 1.981 5.956 ( 1.200 2.120 1.487) 2.854 5.982 ( -1.229 1.137 0.930) 1.915 6.043 ( 1.439 0.472 -0.015) 1.515 6.050 ( 1.068 -1.386 -2.541) 3.085 6.095 ( 0.721 -3.320 -0.434) 3.425 6.124 ( -1.261 -3.571 -1.510) 4.077 6.206 ( 1.015 -2.812 -1.837) 3.509 6.245 ( -2.009 -4.607 -2.652) 5.683 6.794 ( 8.170 0.289 1.890) 8.391 6.806 ( 8.702 -0.009 1.986) 8.926 6.943 ( -1.375 -0.214 -1.810) 2.283 6.961 ( -3.900 -0.216 -1.524) 4.193 7.001 ( -2.012 0.810 0.446) 2.214 7.049 ( -2.320 -0.244 -0.430) 2.372 7.058 ( -3.153 -0.221 0.100) 3.163 7.077 ( -2.425 0.025 -0.791) 2.551 9.686 ( 0.433 2.566 1.323) 2.919 9.703 ( -1.317 2.932 1.777) 3.673 9.792 ( 1.786 -1.296 -0.776) 2.340 9.812 ( 0.763 -1.505 -1.103) 2.016 9.855 ( 1.485 0.414 1.313) 2.025 9.896 ( -0.969 0.046 -0.411) 1.053 9.928 ( -0.527 -0.237 1.980) 2.062 9.947 ( 0.592 0.484 -4.902) 4.961 9.971 ( -0.894 -1.217 -4.973) 5.197 9.982 ( -4.474 0.728 2.199) 5.038 10.007 ( 2.403 -1.328 -2.030) 3.414 10.054 ( -1.986 -1.913 1.221) 3.015 10.161 ( 2.261 3.533 0.006) 4.194 10.197 ( -0.915 3.753 3.323) 5.095 10.282 ( 2.464 -0.939 0.525) 2.688 10.306 ( -0.353 -0.812 4.212) 4.304 10.385 ( 0.482 3.373 3.606) 4.961 10.438 ( -2.867 4.010 3.714) 6.172 10.564 ( 7.157 -2.517 4.523) 8.833 10.663 ( -1.295 0.945 -2.734) 3.170 10.709 ( 2.712 2.180 1.375) 3.742 10.782 ( -1.096 5.168 -6.104) 8.073 10.819 ( 5.232 -3.328 -0.031) 6.200 10.956 ( -6.224 -4.911 -2.155) 8.216 11.033 ( 1.934 1.162 0.593) 2.333 11.075 ( -1.800 1.403 1.270) 2.612 11.153 ( 2.969 0.628 -1.552) 3.408 11.171 ( -0.193 -3.257 0.807) 3.361 11.246 ( 1.403 0.853 2.242) 2.779 11.335 ( -6.147 2.517 -0.330) 6.650 11.406 ( 7.944 -2.530 -5.213) 9.833 11.549 ( -5.522 -6.281 -7.100) 10.971 11.800 ( 5.148 1.301 3.596) 6.413 11.843 ( 1.741 -0.265 4.609) 4.934 11.898 ( -4.546 -1.114 1.668) 4.969 11.932 ( -4.867 -0.655 -0.062) 4.911 12.174 ( 0.402 1.162 1.242) 1.748 12.184 ( -0.103 -1.606 2.477) 2.954 12.228 ( 2.043 -1.272 -0.735) 2.516 12.272 ( -2.384 -1.619 -1.420) 3.213 20.808 ( 4.513 2.090 2.600) 5.612 20.858 ( 1.449 1.199 2.169) 2.871 20.891 ( -1.928 2.088 3.414) 4.442 20.907 ( -4.754 1.512 4.212) 6.529 21.093 ( 4.126 -0.755 -3.691) 5.587 21.128 ( -0.019 -0.298 -1.637) 1.664 21.175 ( 1.753 -0.571 -2.112) 2.804 21.250 ( -4.859 -1.683 -3.951) 6.485 21.381 ( 2.379 2.660 2.946) 4.627 21.439 ( -3.235 1.417 6.851) 7.708 21.541 ( 2.787 2.956 -1.130) 4.216 21.588 ( -0.783 -2.252 0.692) 2.482 21.629 ( 0.241 1.186 0.856) 1.483 21.642 ( -0.792 -0.334 1.738) 1.939 21.676 ( 0.603 0.586 -0.266) 0.882 21.702 ( -1.931 -0.277 0.217) 1.963 22.089 ( 4.599 5.671 2.578) 7.743 22.237 ( -9.761 1.696 5.136) 11.159 22.446 ( 3.645 -2.791 -5.305) 7.015 22.527 ( -3.968 -6.817 -1.610) 8.050 22.927 ( 7.182 1.250 1.638) 7.472 23.066 ( -6.614 1.613 -1.998) 7.095 23.185 ( 6.191 -6.298 -5.783) 10.557 23.301 ( -5.260 -6.188 -6.432) 10.360 26.192 ( 0.263 1.137 0.467) 1.257 26.199 ( -0.232 1.001 0.832) 1.322 26.201 ( 0.116 1.279 0.276) 1.314 26.212 ( -0.799 1.025 0.639) 1.449 26.271 ( 0.480 0.591 0.724) 1.051 26.278 ( -0.298 0.195 1.233) 1.283 26.315 ( 1.128 -0.907 -0.237) 1.467 26.334 ( -0.851 -1.111 0.010) 1.400 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.000 -11.805 8.495) 14.544 0.739 ( 0.000 11.805 8.495) 14.544 0.875 ( 0.000 -6.972 19.119) 20.350 0.875 ( 0.000 6.972 19.119) 20.350 1.213 ( 0.000 -3.782 -1.050) 3.925 1.213 ( 0.000 3.782 -1.050) 3.925 1.312 ( 0.000 -6.594 3.361) 7.401 1.312 ( 0.000 6.594 3.361) 7.401 1.445 ( 0.000 -1.104 -7.316) 7.399 1.445 ( 0.000 1.104 -7.316) 7.399 1.597 ( 0.000 -3.751 1.022) 3.888 1.597 ( 0.000 3.751 1.022) 3.888 1.660 ( 0.000 -0.566 -0.609) 0.831 1.660 ( 0.000 0.566 -0.609) 0.831 1.694 ( 0.000 -7.383 1.234) 7.486 1.694 ( 0.000 7.383 1.234) 7.486 1.715 ( 0.000 -10.308 -4.016) 11.062 1.715 ( 0.000 10.308 -4.016) 11.062 1.846 ( 0.000 -0.078 -0.803) 0.807 1.846 ( 0.000 0.078 -0.803) 0.807 1.870 ( 0.000 -3.851 -5.246) 6.508 1.870 ( 0.000 3.851 -5.246) 6.508 2.088 ( 0.000 -4.144 0.020) 4.144 2.088 ( 0.000 4.144 0.020) 4.144 2.132 ( 0.000 -5.095 3.845) 6.383 2.132 ( 0.000 5.095 3.845) 6.383 2.205 ( 0.000 -0.075 3.480) 3.481 2.205 ( 0.000 0.075 3.480) 3.481 2.312 ( 0.000 -0.375 2.448) 2.476 2.312 ( 0.000 0.375 2.448) 2.476 2.321 ( 0.000 -0.420 3.992) 4.014 2.321 ( 0.000 0.420 3.992) 4.014 2.393 ( 0.000 -4.703 1.637) 4.980 2.393 ( 0.000 4.703 1.637) 4.980 2.525 ( 0.000 -0.129 -2.829) 2.832 2.525 ( 0.000 0.129 -2.829) 2.832 2.656 ( 0.000 -0.772 0.081) 0.776 2.656 ( 0.000 0.772 0.081) 0.776 2.681 ( 0.000 -1.751 0.442) 1.806 2.681 ( 0.000 1.751 0.442) 1.806 2.741 ( 0.000 -0.697 -3.642) 3.708 2.741 ( 0.000 0.697 -3.642) 3.708 2.796 ( 0.000 -2.238 -2.099) 3.068 2.796 ( 0.000 2.238 -2.099) 3.068 2.904 ( 0.000 -1.316 -5.053) 5.222 2.904 ( 0.000 1.316 -5.053) 5.222 2.920 ( 0.000 -1.392 2.370) 2.748 2.920 ( 0.000 1.392 2.370) 2.748 3.004 ( 0.000 -3.044 1.856) 3.565 3.004 ( 0.000 3.044 1.856) 3.565 3.028 ( 0.000 -3.620 -4.814) 6.023 3.028 ( 0.000 3.620 -4.814) 6.023 3.181 ( 0.000 -2.944 -4.377) 5.275 3.181 ( 0.000 2.944 -4.377) 5.275 3.189 ( 0.000 -1.913 -3.836) 4.287 3.189 ( 0.000 1.913 -3.836) 4.287 3.273 ( 0.000 -4.197 -0.792) 4.271 3.273 ( 0.000 4.197 -0.792) 4.271 3.302 ( 0.000 -1.065 -4.430) 4.556 3.302 ( 0.000 1.065 -4.430) 4.556 3.368 ( 0.000 -0.978 2.913) 3.073 3.368 ( 0.000 0.978 2.913) 3.073 3.390 ( 0.000 -0.801 -2.004) 2.158 3.390 ( 0.000 0.801 -2.004) 2.158 3.602 ( 0.000 -0.840 -1.465) 1.688 3.602 ( 0.000 0.840 -1.465) 1.688 3.686 ( 0.000 -0.989 -3.720) 3.849 3.686 ( 0.000 0.989 -3.720) 3.849 3.796 ( 0.000 -0.301 -0.867) 0.918 3.796 ( 0.000 0.301 -0.867) 0.918 3.815 ( 0.000 -0.008 3.381) 3.381 3.815 ( 0.000 0.008 3.381) 3.381 3.889 ( 0.000 -2.020 2.708) 3.378 3.889 ( 0.000 2.020 2.708) 3.378 3.991 ( 0.000 -0.363 2.547) 2.573 3.991 ( 0.000 0.363 2.547) 2.573 4.018 ( 0.000 -2.291 0.582) 2.363 4.018 ( 0.000 2.291 0.582) 2.363 4.224 ( 0.000 -0.607 -0.817) 1.018 4.224 ( 0.000 0.607 -0.817) 1.018 4.320 ( 0.000 -1.419 -1.241) 1.885 4.320 ( 0.000 1.419 -1.241) 1.885 4.364 ( 0.000 -0.316 -2.605) 2.624 4.364 ( 0.000 0.316 -2.605) 2.624 4.436 ( 0.000 -0.445 1.867) 1.920 4.436 ( 0.000 0.445 1.867) 1.920 4.486 ( 0.000 -0.650 0.183) 0.676 4.486 ( 0.000 0.650 0.183) 0.676 4.505 ( 0.000 -1.744 0.667) 1.867 4.505 ( 0.000 1.744 0.667) 1.867 4.544 ( 0.000 -0.683 1.058) 1.259 4.544 ( 0.000 0.683 1.058) 1.259 4.734 ( 0.000 -5.272 5.808) 7.844 4.734 ( 0.000 5.272 5.808) 7.844 5.006 ( 0.000 -4.506 -1.176) 4.657 5.006 ( 0.000 4.506 -1.176) 4.657 5.402 ( 0.000 -1.371 1.597) 2.104 5.402 ( 0.000 1.371 1.597) 2.104 5.443 ( 0.000 -0.743 0.748) 1.055 5.443 ( 0.000 0.743 0.748) 1.055 5.643 ( 0.000 -5.247 -0.541) 5.275 5.643 ( 0.000 5.247 -0.541) 5.275 5.714 ( 0.000 -1.811 -1.502) 2.353 5.714 ( 0.000 1.811 -1.502) 2.353 5.951 ( 0.000 -0.037 2.553) 2.553 5.951 ( 0.000 0.037 2.553) 2.553 6.003 ( 0.000 -2.760 1.478) 3.131 6.003 ( 0.000 2.760 1.478) 3.131 6.142 ( 0.000 -2.829 -1.897) 3.406 6.142 ( 0.000 2.829 -1.897) 3.406 6.156 ( 0.000 -0.372 -1.716) 1.756 6.156 ( 0.000 0.372 -1.716) 1.756 6.629 ( 0.000 -2.531 1.528) 2.957 6.629 ( 0.000 2.531 1.528) 2.957 6.866 ( 0.000 -1.862 -5.539) 5.843 6.866 ( 0.000 1.862 -5.539) 5.843 7.097 ( 0.000 -0.900 3.304) 3.425 7.097 ( 0.000 0.900 3.304) 3.425 7.219 ( 0.000 -1.282 -1.030) 1.644 7.219 ( 0.000 1.282 -1.030) 1.644 9.738 ( 0.000 -0.766 -1.129) 1.364 9.738 ( 0.000 0.766 -1.129) 1.364 9.797 ( 0.000 -0.939 0.277) 0.979 9.797 ( 0.000 0.939 0.277) 0.979 9.859 ( 0.000 -0.202 -3.182) 3.189 9.859 ( 0.000 0.202 -3.182) 3.189 9.915 ( 0.000 -0.153 2.036) 2.041 9.915 ( 0.000 0.153 2.036) 2.041 9.966 ( 0.000 -1.658 -1.499) 2.236 9.966 ( 0.000 1.658 -1.499) 2.236 10.079 ( 0.000 -1.948 3.052) 3.621 10.079 ( 0.000 1.948 3.052) 3.621 10.148 ( 0.000 -0.818 -1.053) 1.333 10.148 ( 0.000 0.818 -1.053) 1.333 10.246 ( 0.000 -0.968 8.415) 8.471 10.246 ( 0.000 0.968 8.415) 8.471 10.398 ( 0.000 -2.182 -1.170) 2.476 10.398 ( 0.000 2.182 -1.170) 2.476 10.527 ( 0.000 -2.326 3.693) 4.365 10.527 ( 0.000 2.326 3.693) 4.365 10.755 ( 0.000 -1.414 1.460) 2.033 10.755 ( 0.000 1.414 1.460) 2.033 10.912 ( 0.000 -6.290 1.673) 6.509 10.912 ( 0.000 6.290 1.673) 6.509 11.084 ( 0.000 -0.846 -7.945) 7.990 11.084 ( 0.000 0.846 -7.945) 7.990 11.174 ( 0.000 -3.428 -9.258) 9.873 11.174 ( 0.000 3.428 -9.258) 9.873 11.220 ( 0.000 -0.701 2.614) 2.707 11.220 ( 0.000 0.701 2.614) 2.707 11.498 ( 0.000 -3.115 -1.659) 3.529 11.498 ( 0.000 3.115 -1.659) 3.529 11.815 ( 0.000 -7.397 8.838) 11.525 11.815 ( 0.000 7.397 8.838) 11.525 11.953 ( 0.000 -0.381 1.776) 1.816 11.953 ( 0.000 0.381 1.776) 1.816 12.145 ( 0.000 -1.551 0.926) 1.806 12.145 ( 0.000 1.551 0.926) 1.806 12.278 ( 0.000 -2.987 -1.693) 3.434 12.278 ( 0.000 2.987 -1.693) 3.434 20.818 ( 0.000 -5.348 -1.070) 5.454 20.818 ( 0.000 5.348 -1.070) 5.454 20.933 ( 0.000 -3.219 -2.548) 4.105 20.933 ( 0.000 3.219 -2.548) 4.105 21.059 ( 0.000 -0.231 4.164) 4.171 21.059 ( 0.000 0.231 4.164) 4.171 21.236 ( 0.000 -7.404 -0.225) 7.408 21.236 ( 0.000 7.404 -0.225) 7.408 21.415 ( 0.000 -5.747 2.224) 6.162 21.415 ( 0.000 5.747 2.224) 6.162 21.515 ( 0.000 -1.459 1.012) 1.775 21.515 ( 0.000 1.459 1.012) 1.775 21.654 ( 0.000 -0.638 3.017) 3.084 21.654 ( 0.000 0.638 3.017) 3.084 21.752 ( 0.000 -0.099 0.933) 0.938 21.752 ( 0.000 0.099 0.933) 0.938 22.294 ( 0.000 -11.932 -0.597) 11.947 22.294 ( 0.000 11.932 -0.597) 11.947 22.486 ( 0.000 -7.088 -5.834) 9.181 22.486 ( 0.000 7.088 -5.834) 9.181 22.900 ( 0.000 -8.024 4.476) 9.188 22.900 ( 0.000 8.024 4.476) 9.188 23.289 ( 0.000 -3.619 -4.783) 5.998 23.289 ( 0.000 3.619 -4.783) 5.998 26.216 ( 0.000 -1.339 -0.206) 1.355 26.216 ( 0.000 1.339 -0.206) 1.355 26.237 ( 0.000 -2.081 -0.965) 2.294 26.237 ( 0.000 2.081 -0.965) 2.294 26.255 ( 0.000 -1.479 1.791) 2.323 26.255 ( 0.000 1.479 1.791) 2.323 26.305 ( 0.000 -2.909 0.850) 3.031 26.305 ( 0.000 2.909 0.850) 3.031 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.20 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 6.844 -9.516 7.907) 14.139 0.812 ( 6.844 9.516 7.907) 14.139 0.995 ( 10.276 -5.640 12.596) 17.207 0.995 ( 10.276 5.640 12.596) 17.207 1.220 ( 0.252 -2.950 -1.073) 3.149 1.220 ( 0.252 2.950 -1.073) 3.149 1.312 ( 0.115 -3.674 3.451) 5.042 1.312 ( 0.115 3.674 3.451) 5.042 1.478 ( 1.190 -2.654 -6.637) 7.246 1.478 ( 1.190 2.654 -6.637) 7.246 1.574 ( -1.423 -6.592 1.277) 6.863 1.574 ( -1.423 6.592 1.277) 6.863 1.641 ( -1.765 -0.902 -1.998) 2.814 1.641 ( -1.765 0.902 -1.998) 2.814 1.700 ( -1.493 -3.743 -0.442) 4.054 1.700 ( -1.493 3.743 -0.442) 4.054 1.757 ( 5.585 -5.444 1.229) 7.895 1.757 ( 5.585 5.444 1.229) 7.895 1.861 ( -1.606 -4.131 -1.205) 4.593 1.861 ( -1.606 4.131 -1.205) 4.593 1.875 ( 2.327 -0.675 -3.439) 4.207 1.875 ( 2.327 0.675 -3.439) 4.207 2.014 ( -0.351 -0.946 0.774) 1.271 2.014 ( -0.351 0.946 0.774) 1.271 2.120 ( -1.533 -4.031 3.276) 5.416 2.120 ( -1.533 4.031 3.276) 5.416 2.217 ( 0.026 -1.010 4.047) 4.171 2.217 ( 0.026 1.010 4.047) 4.171 2.282 ( -3.810 -1.082 2.527) 4.698 2.282 ( -3.810 1.082 2.527) 4.698 2.347 ( 3.231 -1.582 2.478) 4.368 2.347 ( 3.231 1.582 2.478) 4.368 2.446 ( 3.794 -2.284 0.085) 4.429 2.446 ( 3.794 2.284 0.085) 4.429 2.605 ( 5.664 -0.616 -2.501) 6.222 2.605 ( 5.664 0.616 -2.501) 6.222 2.663 ( 0.938 -1.104 -2.007) 2.475 2.663 ( 0.938 1.104 -2.007) 2.475 2.701 ( 2.129 -1.320 -0.062) 2.506 2.701 ( 2.129 1.320 -0.062) 2.506 2.730 ( -1.259 -3.850 -2.602) 4.814 2.730 ( -1.259 3.850 -2.602) 4.814 2.789 ( -0.009 -2.722 -0.900) 2.867 2.789 ( -0.009 2.722 -0.900) 2.867 2.886 ( -1.076 -2.955 -2.013) 3.734 2.886 ( -1.076 2.955 -2.013) 3.734 2.947 ( 1.246 -3.114 1.266) 3.585 2.947 ( 1.246 3.114 1.266) 3.585 2.974 ( -0.141 -2.821 0.546) 2.877 2.974 ( -0.141 2.821 0.546) 2.877 3.053 ( 1.351 -4.050 -1.402) 4.493 3.053 ( 1.351 4.050 -1.402) 4.493 3.160 ( -3.577 -3.350 -2.478) 5.491 3.160 ( -3.577 3.350 -2.478) 5.491 3.195 ( -1.010 -2.762 -1.812) 3.455 3.195 ( -1.010 2.762 -1.812) 3.455 3.216 ( -4.330 -1.476 -2.407) 5.169 3.216 ( -4.330 1.476 -2.407) 5.169 3.290 ( -1.356 -3.170 -1.421) 3.729 3.290 ( -1.356 3.170 -1.421) 3.729 3.337 ( -2.071 -2.422 -1.378) 3.472 3.337 ( -2.071 2.422 -1.378) 3.472 3.367 ( -2.517 -0.983 -2.039) 3.385 3.367 ( -2.517 0.983 -2.039) 3.385 3.478 ( -11.001 -0.501 -2.180) 11.226 3.478 ( -11.001 0.501 -2.180) 11.226 3.581 ( -6.333 -2.406 -1.349) 6.908 3.581 ( -6.333 2.406 -1.349) 6.908 3.648 ( -8.590 -2.763 -1.355) 9.125 3.648 ( -8.590 2.763 -1.355) 9.125 3.832 ( 1.745 -2.962 -0.611) 3.492 3.832 ( 1.745 2.962 -0.611) 3.492 3.899 ( 0.272 -1.779 2.059) 2.735 3.899 ( 0.272 1.779 2.059) 2.735 3.968 ( -0.992 -3.150 0.183) 3.307 3.968 ( -0.992 3.150 0.183) 3.307 4.091 ( 2.533 -0.418 0.793) 2.687 4.091 ( 2.533 0.418 0.793) 2.687 4.184 ( -4.498 -0.081 -1.205) 4.658 4.184 ( -4.498 0.081 -1.205) 4.658 4.343 ( 1.026 -0.970 -0.047) 1.413 4.343 ( 1.026 0.970 -0.047) 1.413 4.425 ( 5.393 -2.791 -1.058) 6.164 4.425 ( 5.393 2.791 -1.058) 6.164 4.498 ( 0.548 -1.964 0.643) 2.138 4.498 ( 0.548 1.964 0.643) 2.138 4.525 ( 2.919 -1.237 0.935) 3.306 4.525 ( 2.919 1.237 0.935) 3.306 4.546 ( 6.579 -2.065 1.910) 7.155 4.546 ( 6.579 2.065 1.910) 7.155 4.572 ( 3.478 -1.397 0.134) 3.750 4.572 ( 3.478 1.397 0.134) 3.750 4.730 ( 0.053 -5.526 5.512) 7.805 4.730 ( 0.053 5.526 5.512) 7.805 4.971 ( -3.399 -5.738 -0.158) 6.671 4.971 ( -3.399 5.738 -0.158) 6.671 5.417 ( 1.681 -1.483 1.242) 2.563 5.417 ( 1.681 1.483 1.242) 2.563 5.469 ( 2.086 -2.417 0.668) 3.262 5.469 ( 2.086 2.417 0.668) 3.262 5.636 ( -0.338 -4.144 -1.195) 4.326 5.636 ( -0.338 4.144 -1.195) 4.326 5.715 ( -0.233 -1.095 -1.318) 1.729 5.715 ( -0.233 1.095 -1.318) 1.729 5.967 ( 1.531 -1.464 1.413) 2.546 5.967 ( 1.531 1.464 1.413) 2.546 6.013 ( 0.988 -2.473 1.624) 3.119 6.013 ( 0.988 2.473 1.624) 3.119 6.132 ( -0.978 -3.603 -2.085) 4.276 6.132 ( -0.978 3.603 -2.085) 4.276 6.154 ( -0.623 -2.533 -1.486) 3.002 6.154 ( -0.623 2.533 -1.486) 3.002 6.670 ( 4.460 -1.349 1.917) 5.039 6.670 ( 4.460 1.349 1.917) 5.039 6.903 ( 3.315 -1.807 -5.038) 6.296 6.903 ( 3.315 1.807 -5.038) 6.296 7.085 ( -1.458 -0.863 2.493) 3.014 7.085 ( -1.458 0.863 2.493) 3.014 7.164 ( -5.225 -0.871 -0.749) 5.350 7.164 ( -5.225 0.871 -0.749) 5.350 9.732 ( -0.000 -2.128 -0.052) 2.129 9.732 ( -0.000 2.128 -0.052) 2.129 9.789 ( -0.699 -1.472 0.199) 1.642 9.789 ( -0.699 1.472 0.199) 1.642 9.861 ( -0.317 -1.665 1.130) 2.037 9.861 ( -0.317 1.665 1.130) 2.037 9.929 ( 1.489 -1.257 -3.214) 3.759 9.929 ( 1.489 1.257 -3.214) 3.759 9.970 ( -0.036 -1.070 -3.259) 3.431 9.970 ( -0.036 1.070 -3.259) 3.431 10.064 ( -1.200 -2.213 2.854) 3.806 10.064 ( -1.200 2.213 2.854) 3.806 10.192 ( 2.074 -1.261 0.722) 2.532 10.192 ( 2.074 1.261 0.722) 2.532 10.252 ( 1.731 -2.547 4.786) 5.692 10.252 ( 1.731 2.547 4.786) 5.692 10.412 ( 1.315 -0.873 4.397) 4.671 10.412 ( 1.315 0.873 4.397) 4.671 10.562 ( 3.939 -2.994 1.367) 5.133 10.562 ( 3.939 2.994 1.367) 5.133 10.737 ( -1.864 -2.453 1.886) 3.612 10.737 ( -1.864 2.453 1.886) 3.612 10.891 ( -1.017 -4.938 -2.048) 5.442 10.891 ( -1.017 4.938 -2.048) 5.442 11.087 ( 0.083 -2.062 -4.482) 4.934 11.087 ( 0.083 2.062 -4.482) 4.934 11.181 ( -1.019 -1.185 -3.424) 3.764 11.181 ( -1.019 1.185 -3.424) 3.764 11.239 ( 2.646 -2.129 -2.085) 3.984 11.239 ( 2.646 2.129 -2.085) 3.984 11.484 ( -1.809 -3.705 -2.411) 4.776 11.484 ( -1.809 3.705 -2.411) 4.776 11.798 ( -0.565 -4.914 7.822) 9.255 11.798 ( -0.565 4.914 7.822) 9.255 11.944 ( -1.115 -1.338 1.953) 2.617 11.944 ( -1.115 1.338 1.953) 2.617 12.161 ( 1.367 -1.567 0.828) 2.238 12.161 ( 1.367 1.567 0.828) 2.238 12.260 ( -1.727 -3.173 -1.584) 3.944 12.260 ( -1.727 3.173 -1.584) 3.944 20.819 ( 0.694 -3.712 -0.116) 3.778 20.819 ( 0.694 3.712 -0.116) 3.778 20.961 ( 0.633 -2.252 1.549) 2.806 20.961 ( 0.633 2.252 1.549) 2.806 21.059 ( 1.275 -4.192 -0.823) 4.458 21.059 ( 1.275 4.192 -0.823) 4.458 21.213 ( -1.845 -5.883 -0.825) 6.221 21.213 ( -1.845 5.883 -0.825) 6.221 21.445 ( 2.551 -4.790 2.884) 6.146 21.445 ( 2.551 4.790 2.884) 6.146 21.511 ( -0.261 -1.891 2.381) 3.052 21.511 ( -0.261 1.891 2.381) 3.052 21.651 ( -0.197 -0.888 1.350) 1.628 21.651 ( -0.197 0.888 1.350) 1.628 21.733 ( -1.809 -1.478 0.661) 2.428 21.733 ( -1.809 1.478 0.661) 2.428 22.286 ( -0.616 -12.135 0.133) 12.152 22.286 ( -0.616 12.135 0.133) 12.152 22.439 ( -4.499 -4.479 -2.447) 6.804 22.439 ( -4.499 4.479 -2.447) 6.804 22.927 ( 3.319 -7.862 1.335) 8.637 22.927 ( 3.319 7.862 1.335) 8.637 23.256 ( -3.443 -4.983 -5.601) 8.249 23.256 ( -3.443 4.983 -5.601) 8.249 26.214 ( -0.125 -0.933 0.169) 0.956 26.214 ( -0.125 0.933 0.169) 0.956 26.226 ( -0.657 -0.786 0.322) 1.074 26.226 ( -0.657 0.786 0.322) 1.074 26.270 ( 1.042 -0.302 0.627) 1.252 26.270 ( 1.042 0.302 0.627) 1.252 26.306 ( 0.035 -2.327 0.555) 2.392 26.306 ( 0.035 2.327 0.555) 2.392 ======================= Grid point 39 (18/27) ======================= q-point: ( 0.40 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 9.744 -4.131 4.173) 11.376 0.980 ( 9.744 4.131 4.173) 11.376 1.132 ( -2.425 -5.502 1.985) 6.332 1.132 ( -2.425 5.502 1.985) 6.332 1.224 ( 4.032 -4.331 1.731) 6.166 1.224 ( 4.032 4.331 1.731) 6.166 1.305 ( -2.012 -5.445 1.258) 5.940 1.305 ( -2.012 5.445 1.258) 5.940 1.472 ( 0.854 -2.600 -0.002) 2.736 1.472 ( 0.854 2.600 -0.002) 2.736 1.532 ( -3.877 -3.831 0.424) 5.467 1.532 ( -3.877 3.831 0.424) 5.467 1.624 ( 0.975 -2.924 0.752) 3.173 1.624 ( 0.975 2.924 0.752) 3.173 1.660 ( -2.110 -2.682 1.789) 3.853 1.660 ( -2.110 2.682 1.789) 3.853 1.826 ( 1.271 -3.966 -1.298) 4.362 1.826 ( 1.271 3.966 -1.298) 4.362 1.857 ( -0.311 -2.116 -3.032) 3.710 1.857 ( -0.311 2.116 -3.032) 3.710 1.938 ( 5.147 -1.126 -0.057) 5.269 1.938 ( 5.147 1.126 -0.057) 5.269 2.021 ( -2.692 -3.489 5.244) 6.850 2.021 ( -2.692 3.489 5.244) 6.850 2.138 ( 3.128 -1.457 -0.915) 3.569 2.138 ( 3.128 1.457 -0.915) 3.569 2.202 ( -3.709 -0.700 1.038) 3.915 2.202 ( -3.709 0.700 1.038) 3.915 2.296 ( 9.017 -3.434 -0.525) 9.663 2.296 ( 9.017 3.434 -0.525) 9.663 2.436 ( 2.288 -0.741 1.865) 3.044 2.436 ( 2.288 0.741 1.865) 3.044 2.462 ( 1.447 -2.574 1.704) 3.409 2.462 ( 1.447 2.574 1.704) 3.409 2.601 ( -3.598 -0.858 0.758) 3.776 2.601 ( -3.598 0.858 0.759) 3.776 2.658 ( -1.506 -0.580 0.651) 1.741 2.658 ( -1.506 0.580 0.651) 1.741 2.685 ( -4.788 -3.932 0.742) 6.240 2.685 ( -4.788 3.932 0.742) 6.240 2.812 ( 5.384 -2.484 -1.195) 6.048 2.812 ( 5.384 2.484 -1.195) 6.048 2.850 ( 7.572 -0.541 -1.222) 7.689 2.850 ( 7.572 0.541 -1.222) 7.689 2.879 ( -0.605 -0.442 0.491) 0.896 2.879 ( -0.605 0.442 0.491) 0.896 2.956 ( 0.461 -2.640 -1.231) 2.949 2.956 ( 0.461 2.640 -1.231) 2.949 2.992 ( -1.266 -1.542 -0.812) 2.154 2.992 ( -1.266 1.542 -0.812) 2.154 3.039 ( -4.996 -1.673 -2.628) 5.888 3.039 ( -4.996 1.673 -2.628) 5.888 3.091 ( 2.851 -0.597 0.408) 2.942 3.091 ( 2.851 0.597 0.408) 2.942 3.129 ( -4.151 -1.265 -0.863) 4.424 3.129 ( -4.151 1.265 -0.863) 4.424 3.148 ( -4.687 -3.534 -0.624) 5.903 3.148 ( -4.687 3.534 -0.624) 5.903 3.204 ( -5.006 -3.570 -2.009) 6.469 3.204 ( -5.006 3.570 -2.009) 6.469 3.291 ( -0.518 -2.952 -0.230) 3.006 3.291 ( -0.518 2.952 -0.230) 3.006 3.327 ( -3.647 -1.515 -0.794) 4.029 3.327 ( -3.647 1.515 -0.794) 4.029 3.369 ( 0.261 -1.321 -1.641) 2.123 3.369 ( 0.261 1.321 -1.641) 2.123 3.416 ( -4.650 -1.393 0.329) 4.865 3.416 ( -4.650 1.393 0.329) 4.865 3.658 ( 5.020 -3.615 -9.285) 11.157 3.658 ( 5.020 3.615 -9.285) 11.157 3.781 ( -6.298 -3.235 -7.900) 10.609 3.781 ( -6.298 3.235 -7.900) 10.609 3.947 ( 3.292 -1.670 2.736) 4.595 3.947 ( 3.292 1.670 2.736) 4.595 3.972 ( 0.879 -3.340 1.732) 3.863 3.972 ( 0.879 3.340 1.732) 3.863 4.076 ( -2.137 -0.605 -2.175) 3.108 4.076 ( -2.137 0.605 -2.175) 3.108 4.099 ( -3.094 -1.758 -1.404) 3.826 4.099 ( -3.094 1.758 -1.404) 3.826 4.394 ( 2.631 -2.761 4.265) 5.721 4.394 ( 2.631 2.761 4.265) 5.721 4.437 ( -1.742 -2.616 2.949) 4.310 4.437 ( -1.742 2.616 2.949) 4.310 4.523 ( 1.872 -0.358 -0.447) 1.957 4.523 ( 1.872 0.358 -0.447) 1.957 4.557 ( -0.467 -0.889 0.337) 1.059 4.557 ( -0.467 0.889 0.337) 1.059 4.639 ( 3.285 -1.089 1.639) 3.829 4.639 ( 3.285 1.089 1.639) 3.829 4.660 ( 2.192 -1.621 0.597) 2.791 4.660 ( 2.192 1.621 0.597) 2.791 4.767 ( 4.840 -1.783 3.998) 6.526 4.767 ( 4.840 1.783 3.998) 6.526 4.882 ( -5.712 -6.309 1.482) 8.639 4.882 ( -5.712 6.309 1.482) 8.639 5.460 ( 2.327 -3.516 1.071) 4.350 5.460 ( 2.327 3.516 1.071) 4.350 5.491 ( -0.414 -4.137 1.329) 4.365 5.491 ( -0.414 4.137 1.329) 4.365 5.651 ( 2.061 -1.676 -2.732) 3.811 5.651 ( 2.061 1.676 -2.732) 3.811 5.695 ( -1.879 -0.885 -2.089) 2.946 5.695 ( -1.879 0.885 -2.089) 2.946 6.003 ( 2.039 -2.672 0.380) 3.382 6.003 ( 2.039 2.672 0.380) 3.382 6.029 ( -0.022 -2.645 1.031) 2.839 6.029 ( -0.022 2.645 1.031) 2.839 6.113 ( -0.319 -3.846 -1.402) 4.106 6.113 ( -0.319 3.846 -1.402) 4.106 6.130 ( -1.543 -1.118 -1.044) 2.173 6.130 ( -1.543 1.118 -1.044) 2.173 6.801 ( 8.640 -0.417 1.663) 8.808 6.801 ( 8.640 0.417 1.663) 8.808 6.949 ( -2.447 -0.701 -2.008) 3.242 6.949 ( -2.447 0.701 -2.008) 3.242 7.027 ( -1.842 -1.487 0.111) 2.370 7.027 ( -1.842 1.487 0.111) 2.370 7.069 ( -3.352 -0.773 -0.871) 3.549 7.069 ( -3.352 0.773 -0.871) 3.549 9.744 ( 1.135 -2.851 -0.032) 3.069 9.744 ( 1.135 2.851 -0.032) 3.069 9.770 ( -1.310 -2.984 -0.022) 3.259 9.770 ( -1.310 2.984 -0.022) 3.259 9.875 ( 2.321 -1.478 2.167) 3.502 9.875 ( 2.321 1.478 2.167) 3.502 9.931 ( -2.166 -1.150 -1.908) 3.107 9.931 ( -2.166 1.150 -1.908) 3.107 9.977 ( 1.237 -1.310 -3.511) 3.946 9.977 ( 1.237 1.310 -3.511) 3.946 10.015 ( -2.885 -1.837 0.929) 3.544 10.015 ( -2.885 1.837 0.929) 3.544 10.231 ( 2.384 -2.828 2.069) 4.238 10.231 ( 2.384 2.828 2.069) 4.238 10.270 ( -1.012 -2.293 1.616) 2.982 10.270 ( -1.012 2.293 1.616) 2.982 10.483 ( 6.041 -5.181 6.163) 10.066 10.483 ( 6.041 5.181 6.163) 10.066 10.593 ( -3.600 -7.691 3.411) 9.151 10.593 ( -3.600 7.691 3.411) 9.151 10.754 ( 5.561 -2.004 -1.518) 6.103 10.754 ( 5.561 2.004 -1.518) 6.103 10.860 ( -3.507 -3.223 -4.375) 6.467 10.860 ( -3.507 3.223 -4.375) 6.467 11.094 ( 1.008 -3.287 -0.968) 3.571 11.094 ( 1.008 3.287 -0.968) 3.571 11.133 ( -2.912 -2.273 -0.017) 3.694 11.133 ( -2.912 2.273 -0.017) 3.694 11.313 ( 4.720 -5.107 -2.920) 7.542 11.313 ( 4.720 5.107 -2.920) 7.542 11.414 ( -5.145 -5.436 -2.526) 7.900 11.414 ( -5.145 5.436 -2.526) 7.900 11.830 ( 3.575 -1.238 4.563) 5.928 11.830 ( 3.575 1.238 4.563) 5.928 11.903 ( -3.256 -1.521 2.539) 4.400 11.903 ( -3.256 1.521 2.539) 4.400 12.189 ( 1.497 -1.695 -0.033) 2.262 12.189 ( 1.497 1.695 -0.033) 2.262 12.222 ( -1.966 -2.750 -1.086) 3.550 12.222 ( -1.966 2.750 -1.086) 3.550 20.854 ( 2.812 -1.724 1.956) 3.835 20.854 ( 2.812 1.724 1.956) 3.835 20.920 ( -3.611 -0.541 4.014) 5.426 20.920 ( -3.611 0.541 4.014) 5.426 21.119 ( 3.600 -2.684 -4.070) 6.060 21.119 ( 3.600 2.684 -4.070) 6.060 21.175 ( -2.208 -3.390 -2.098) 4.557 21.175 ( -2.208 3.390 -2.098) 4.557 21.491 ( 1.770 -3.466 3.499) 5.233 21.491 ( 1.770 3.466 3.499) 5.233 21.508 ( -0.163 -2.344 3.825) 4.489 21.508 ( -0.163 2.344 3.825) 4.489 21.654 ( 0.881 -0.660 -0.588) 1.248 21.654 ( 0.881 0.660 -0.588) 1.248 21.689 ( -2.438 -1.671 -0.073) 2.957 21.689 ( -2.438 1.671 -0.073) 2.957 22.287 ( 1.234 -11.168 1.413) 11.324 22.287 ( 1.234 11.168 1.413) 11.324 22.343 ( -4.490 -7.523 1.205) 8.844 22.343 ( -4.490 7.523 1.205) 8.844 23.028 ( 6.626 -7.605 -3.446) 10.659 23.028 ( 6.626 7.605 -3.446) 10.659 23.159 ( -6.325 -6.626 -5.748) 10.814 23.159 ( -6.325 6.626 -5.748) 10.814 26.213 ( 0.048 -0.292 0.780) 0.834 26.213 ( 0.048 0.292 0.780) 0.834 26.217 ( -0.349 -0.229 0.914) 1.004 26.217 ( -0.349 0.229 0.914) 1.004 26.289 ( 0.889 -1.011 0.140) 1.353 26.289 ( 0.889 1.011 0.140) 1.353 26.303 ( -0.457 -1.594 0.155) 1.665 26.303 ( -0.457 1.594 0.155) 1.665 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 0.000 0.000 15.736) 15.736 0.744 ( 0.000 0.000 19.268) 19.268 0.790 ( 0.000 0.000 -16.591) 16.591 1.073 ( 0.000 0.000 -14.715) 14.715 1.200 ( 0.000 0.000 9.507) 9.507 1.215 ( 0.000 0.000 2.623) 2.623 1.263 ( 0.000 0.000 1.327) 1.327 1.375 ( 0.000 0.000 -3.783) 3.783 1.423 ( 0.000 0.000 -1.408) 1.408 1.446 ( 0.000 0.000 5.109) 5.109 1.450 ( 0.000 0.000 -9.498) 9.498 1.460 ( 0.000 0.000 15.079) 15.079 1.604 ( 0.000 0.000 7.566) 7.566 1.622 ( 0.000 0.000 4.845) 4.845 1.637 ( 0.000 0.000 5.989) 5.989 1.719 ( 0.000 0.000 -4.108) 4.108 1.741 ( 0.000 0.000 -5.883) 5.883 1.764 ( 0.000 0.000 1.314) 1.314 1.823 ( 0.000 0.000 0.663) 0.663 1.827 ( 0.000 0.000 -2.572) 2.572 1.859 ( 0.000 0.000 -3.075) 3.075 2.010 ( 0.000 0.000 0.126) 0.126 2.034 ( 0.000 0.000 -15.399) 15.399 2.053 ( 0.000 0.000 -4.117) 4.117 2.161 ( 0.000 0.000 8.506) 8.506 2.230 ( 0.000 0.000 -0.362) 0.362 2.249 ( 0.000 0.000 4.425) 4.425 2.276 ( 0.000 0.000 4.004) 4.004 2.296 ( 0.000 0.000 -1.444) 1.444 2.356 ( 0.000 0.000 -3.797) 3.797 2.395 ( 0.000 0.000 6.612) 6.612 2.416 ( 0.000 0.000 2.015) 2.015 2.421 ( 0.000 0.000 -1.002) 1.002 2.445 ( 0.000 0.000 0.373) 0.373 2.505 ( 0.000 0.000 0.562) 0.562 2.521 ( 0.000 0.000 -0.942) 0.942 2.583 ( 0.000 0.000 -0.232) 0.232 2.591 ( 0.000 0.000 -7.986) 7.986 2.633 ( 0.000 0.000 4.071) 4.071 2.639 ( 0.000 0.000 1.854) 1.854 2.824 ( 0.000 0.000 1.737) 1.737 2.825 ( 0.000 0.000 3.189) 3.189 2.840 ( 0.000 0.000 4.715) 4.715 2.847 ( 0.000 0.000 0.977) 0.977 2.882 ( 0.000 0.000 7.992) 7.992 2.884 ( 0.000 0.000 -4.489) 4.489 2.902 ( 0.000 0.000 -5.076) 5.076 2.944 ( 0.000 0.000 -3.083) 3.083 2.982 ( 0.000 0.000 -4.342) 4.342 2.997 ( 0.000 0.000 -2.426) 2.426 3.007 ( 0.000 0.000 -2.832) 2.832 3.020 ( 0.000 0.000 -6.726) 6.726 3.162 ( 0.000 0.000 0.261) 0.261 3.171 ( 0.000 0.000 3.958) 3.958 3.184 ( 0.000 0.000 -0.124) 0.124 3.197 ( 0.000 0.000 1.423) 1.423 3.233 ( 0.000 0.000 -1.106) 1.106 3.244 ( 0.000 0.000 0.303) 0.303 3.266 ( 0.000 0.000 -0.129) 0.129 3.323 ( 0.000 0.000 -2.037) 2.037 3.353 ( 0.000 0.000 -1.176) 1.176 3.380 ( 0.000 0.000 -4.271) 4.271 3.382 ( 0.000 0.000 0.575) 0.575 3.446 ( 0.000 0.000 -4.307) 4.307 3.580 ( 0.000 0.000 1.153) 1.153 3.588 ( 0.000 0.000 -0.108) 0.108 3.611 ( 0.000 0.000 2.124) 2.124 3.660 ( 0.000 0.000 -2.769) 2.769 3.742 ( 0.000 0.000 3.084) 3.084 3.794 ( 0.000 0.000 -1.064) 1.064 3.796 ( 0.000 0.000 -0.642) 0.642 3.806 ( 0.000 0.000 -3.806) 3.806 3.921 ( 0.000 0.000 0.638) 0.638 3.925 ( 0.000 0.000 1.006) 1.006 4.021 ( 0.000 0.000 3.004) 3.004 4.062 ( 0.000 0.000 -1.131) 1.131 4.082 ( 0.000 0.000 1.338) 1.338 4.120 ( 0.000 0.000 -3.560) 3.560 4.138 ( 0.000 0.000 1.803) 1.803 4.169 ( 0.000 0.000 3.665) 3.665 4.201 ( 0.000 0.000 -4.381) 4.381 4.220 ( 0.000 0.000 -2.046) 2.046 4.341 ( 0.000 0.000 2.277) 2.277 4.372 ( 0.000 0.000 -0.723) 0.723 4.426 ( 0.000 0.000 2.418) 2.418 4.457 ( 0.000 0.000 0.870) 0.870 4.458 ( 0.000 0.000 1.295) 1.295 4.468 ( 0.000 0.000 -2.359) 2.359 4.581 ( 0.000 0.000 0.571) 0.571 4.588 ( 0.000 0.000 -0.017) 0.017 4.592 ( 0.000 0.000 1.801) 1.801 4.597 ( 0.000 0.000 1.478) 1.478 4.612 ( 0.000 0.000 6.415) 6.415 4.729 ( 0.000 0.000 -6.019) 6.019 4.857 ( 0.000 0.000 6.459) 6.459 5.007 ( 0.000 0.000 -9.260) 9.260 5.327 ( 0.000 0.000 3.114) 3.114 5.391 ( 0.000 0.000 -3.326) 3.326 5.412 ( 0.000 0.000 1.353) 1.353 5.437 ( 0.000 0.000 -1.369) 1.369 5.642 ( 0.000 0.000 2.125) 2.125 5.642 ( 0.000 0.000 7.945) 7.945 5.688 ( 0.000 0.000 -2.905) 2.905 5.789 ( 0.000 0.000 -7.991) 7.991 5.984 ( 0.000 0.000 3.630) 3.630 6.028 ( 0.000 0.000 -1.678) 1.678 6.062 ( 0.000 0.000 4.837) 4.837 6.079 ( 0.000 0.000 -0.685) 0.685 6.082 ( 0.000 0.000 -0.609) 0.609 6.154 ( 0.000 0.000 6.413) 6.413 6.175 ( 0.000 0.000 -6.365) 6.365 6.253 ( 0.000 0.000 -3.159) 3.159 6.666 ( 0.000 0.000 4.981) 4.981 6.706 ( 0.000 0.000 -0.446) 0.446 6.734 ( 0.000 0.000 -2.902) 2.902 6.778 ( 0.000 0.000 -6.981) 6.981 7.154 ( 0.000 0.000 1.503) 1.503 7.157 ( 0.000 0.000 4.003) 4.003 7.173 ( 0.000 0.000 -0.642) 0.642 7.217 ( 0.000 0.000 -2.313) 2.313 9.700 ( 0.000 0.000 2.606) 2.606 9.738 ( 0.000 0.000 -1.100) 1.100 9.789 ( 0.000 0.000 1.245) 1.245 9.807 ( 0.000 0.000 4.308) 4.308 9.807 ( 0.000 0.000 -1.349) 1.349 9.852 ( 0.000 0.000 -0.223) 0.223 9.877 ( 0.000 0.000 -2.524) 2.524 9.879 ( 0.000 0.000 -2.051) 2.051 9.991 ( 0.000 0.000 -1.693) 1.693 9.991 ( 0.000 0.000 -2.572) 2.572 10.018 ( 0.000 0.000 1.462) 1.462 10.040 ( 0.000 0.000 -0.738) 0.738 10.161 ( 0.000 0.000 4.303) 4.303 10.239 ( 0.000 0.000 -3.630) 3.630 10.259 ( 0.000 0.000 6.174) 6.174 10.363 ( 0.000 0.000 -5.008) 5.008 10.376 ( 0.000 0.000 7.162) 7.162 10.410 ( 0.000 0.000 4.233) 4.233 10.458 ( 0.000 0.000 -1.857) 1.857 10.519 ( 0.000 0.000 -7.993) 7.993 10.738 ( 0.000 0.000 5.805) 5.805 10.743 ( 0.000 0.000 10.953) 10.953 10.859 ( 0.000 0.000 -7.564) 7.564 10.878 ( 0.000 0.000 1.864) 1.864 10.984 ( 0.000 0.000 -3.814) 3.814 10.997 ( 0.000 0.000 -1.185) 1.185 11.111 ( 0.000 0.000 1.435) 1.435 11.150 ( 0.000 0.000 -2.519) 2.519 11.329 ( 0.000 0.000 5.448) 5.448 11.348 ( 0.000 0.000 7.485) 7.485 11.460 ( 0.000 0.000 -4.626) 4.626 11.485 ( 0.000 0.000 -11.196) 11.196 11.801 ( 0.000 0.000 7.730) 7.730 11.923 ( 0.000 0.000 -5.447) 5.447 12.078 ( 0.000 0.000 1.780) 1.780 12.125 ( 0.000 0.000 -2.323) 2.323 12.171 ( 0.000 0.000 0.995) 0.995 12.196 ( 0.000 0.000 -1.847) 1.847 12.225 ( 0.000 0.000 4.084) 4.084 12.289 ( 0.000 0.000 -2.805) 2.805 20.682 ( 0.000 0.000 1.264) 1.264 20.712 ( 0.000 0.000 -1.777) 1.777 20.944 ( 0.000 0.000 4.461) 4.461 21.025 ( 0.000 0.000 -1.930) 1.930 21.086 ( 0.000 0.000 -0.502) 0.502 21.091 ( 0.000 0.000 -2.671) 2.671 21.250 ( 0.000 0.000 5.203) 5.203 21.312 ( 0.000 0.000 0.156) 0.156 21.327 ( 0.000 0.000 -2.780) 2.780 21.340 ( 0.000 0.000 -2.006) 2.006 21.613 ( 0.000 0.000 3.076) 3.076 21.657 ( 0.000 0.000 -3.149) 3.149 21.695 ( 0.000 0.000 7.689) 7.689 21.721 ( 0.000 0.000 5.405) 5.405 21.778 ( 0.000 0.000 -0.210) 0.210 21.787 ( 0.000 0.000 -1.702) 1.702 21.905 ( 0.000 0.000 4.140) 4.140 22.077 ( 0.000 0.000 -13.200) 13.200 22.655 ( 0.000 0.000 1.254) 1.254 22.689 ( 0.000 0.000 -2.330) 2.330 23.010 ( 0.000 0.000 10.885) 10.885 23.117 ( 0.000 0.000 -0.681) 0.681 23.128 ( 0.000 0.000 -1.760) 1.760 23.213 ( 0.000 0.000 -10.740) 10.740 26.168 ( 0.000 0.000 0.041) 0.041 26.172 ( 0.000 0.000 -0.366) 0.366 26.227 ( 0.000 0.000 0.649) 0.649 26.233 ( 0.000 0.000 0.031) 0.031 26.262 ( 0.000 0.000 0.656) 0.656 26.272 ( 0.000 0.000 -0.520) 0.520 26.365 ( 0.000 0.000 1.289) 1.289 26.378 ( 0.000 0.000 -0.038) 0.038 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 8.907 0.000 14.262) 16.815 0.817 ( 8.075 0.000 2.321) 8.402 0.917 ( 9.493 0.000 -2.248) 9.756 1.110 ( -0.363 0.000 -4.995) 5.009 1.206 ( 5.090 0.000 4.147) 6.566 1.270 ( 1.690 0.000 -0.112) 1.694 1.270 ( 0.989 0.000 0.056) 0.991 1.347 ( -3.121 0.000 -2.048) 3.733 1.404 ( -0.700 0.000 -1.766) 1.899 1.431 ( -1.011 0.000 -7.343) 7.412 1.483 ( -0.958 0.000 4.397) 4.500 1.548 ( -1.909 0.000 3.942) 4.379 1.565 ( 4.801 0.000 1.534) 5.040 1.624 ( 1.879 0.000 5.369) 5.688 1.626 ( -6.290 0.000 -5.370) 8.270 1.699 ( 4.433 0.000 5.774) 7.279 1.727 ( -1.215 0.000 1.608) 2.015 1.729 ( 1.435 0.000 -1.647) 2.185 1.822 ( 0.645 0.000 -2.792) 2.866 1.847 ( -0.526 0.000 0.329) 0.621 1.910 ( 3.019 0.000 2.415) 3.866 1.961 ( -2.755 0.000 -0.617) 2.823 1.970 ( -3.696 0.000 2.631) 4.536 2.114 ( 7.303 0.000 -7.666) 10.588 2.194 ( 0.636 0.000 6.703) 6.733 2.246 ( -0.488 0.000 0.659) 0.820 2.253 ( -0.774 0.000 0.219) 0.804 2.291 ( -0.149 0.000 1.278) 1.287 2.293 ( -0.175 0.000 3.156) 3.161 2.355 ( 0.648 0.000 -1.676) 1.797 2.378 ( 1.426 0.000 -5.562) 5.742 2.416 ( 2.826 0.000 1.308) 3.114 2.491 ( 6.983 0.000 -2.479) 7.410 2.497 ( -0.572 0.000 3.795) 3.838 2.533 ( 4.997 0.000 1.006) 5.097 2.537 ( 2.189 0.000 2.636) 3.427 2.600 ( 2.068 0.000 -0.197) 2.077 2.616 ( 3.382 0.000 -4.309) 5.478 2.658 ( 1.979 0.000 4.314) 4.746 2.681 ( 2.065 0.000 0.740) 2.194 2.809 ( -2.974 0.000 1.181) 3.200 2.814 ( 0.142 0.000 -1.014) 1.024 2.816 ( 0.126 0.000 0.053) 0.137 2.858 ( -3.868 0.000 -3.203) 5.022 2.889 ( 1.220 0.000 5.359) 5.496 2.900 ( 5.088 0.000 2.732) 5.775 2.922 ( 1.694 0.000 -0.314) 1.723 2.950 ( -0.673 0.000 -0.847) 1.082 2.992 ( 0.327 0.000 -4.402) 4.414 2.994 ( -1.746 0.000 -2.722) 3.234 3.025 ( 0.194 0.000 -5.008) 5.012 3.032 ( 2.915 0.000 -3.753) 4.752 3.102 ( -7.315 0.000 2.718) 7.804 3.133 ( -6.462 0.000 0.037) 6.462 3.164 ( -0.111 0.000 -0.779) 0.787 3.167 ( -3.294 0.000 -0.884) 3.411 3.192 ( -2.494 0.000 -2.157) 3.298 3.207 ( -0.997 0.000 -2.638) 2.820 3.220 ( -2.439 0.000 3.541) 4.300 3.273 ( -9.123 0.000 -0.369) 9.130 3.322 ( -10.660 0.000 -3.015) 11.078 3.332 ( -3.332 0.000 -4.329) 5.463 3.377 ( 1.083 0.000 0.019) 1.083 3.393 ( 1.826 0.000 -1.076) 2.119 3.512 ( -5.958 0.000 2.763) 6.567 3.539 ( -3.883 0.000 0.447) 3.909 3.572 ( -0.562 0.000 -0.843) 1.013 3.579 ( 2.096 0.000 -1.383) 2.511 3.619 ( -15.485 0.000 1.676) 15.575 3.638 ( -6.622 0.000 -0.939) 6.689 3.750 ( -3.871 0.000 -0.841) 3.961 3.784 ( -5.168 0.000 -3.960) 6.511 3.931 ( 2.363 0.000 1.516) 2.808 3.952 ( 2.372 0.000 -0.905) 2.539 4.024 ( -5.022 0.000 2.908) 5.803 4.050 ( -2.221 0.000 0.246) 2.234 4.090 ( -0.226 0.000 0.299) 0.375 4.093 ( 0.456 0.000 0.266) 0.528 4.152 ( -4.636 0.000 0.440) 4.657 4.156 ( -3.795 0.000 -0.358) 3.812 4.264 ( 6.932 0.000 -1.674) 7.132 4.273 ( 6.176 0.000 -2.477) 6.654 4.438 ( 3.626 0.000 1.874) 4.082 4.441 ( 7.855 0.000 2.367) 8.204 4.465 ( -0.054 0.000 0.324) 0.329 4.477 ( 4.798 0.000 -0.705) 4.849 4.489 ( -2.547 0.000 1.470) 2.941 4.519 ( -0.784 0.000 -0.582) 0.977 4.525 ( 1.590 0.000 2.721) 3.151 4.568 ( 7.192 0.000 -1.737) 7.398 4.601 ( 0.968 0.000 2.709) 2.877 4.624 ( 0.212 0.000 0.609) 0.645 4.674 ( 3.957 0.000 1.668) 4.294 4.719 ( 0.876 0.000 -3.367) 3.479 4.867 ( 0.388 0.000 6.642) 6.653 5.016 ( -0.124 0.000 -8.851) 8.852 5.333 ( 1.091 0.000 3.515) 3.680 5.401 ( 1.587 0.000 -3.415) 3.765 5.476 ( 5.498 0.000 0.918) 5.574 5.494 ( 4.868 0.000 -0.849) 4.942 5.591 ( -3.645 0.000 6.023) 7.040 5.671 ( 1.289 0.000 2.989) 3.255 5.697 ( -0.580 0.000 -4.634) 4.670 5.730 ( -4.660 0.000 -3.754) 5.984 5.966 ( -0.942 0.000 2.645) 2.808 6.008 ( -0.916 0.000 -2.234) 2.414 6.050 ( -1.179 0.000 4.260) 4.420 6.096 ( -0.530 0.000 1.232) 1.341 6.116 ( 2.752 0.000 -0.841) 2.878 6.126 ( -1.229 0.000 1.666) 2.070 6.170 ( -0.383 0.000 -2.537) 2.566 6.241 ( -1.262 0.000 -4.745) 4.910 6.730 ( 3.439 0.000 1.990) 3.973 6.730 ( 5.834 0.000 4.930) 7.638 6.787 ( 5.195 0.000 -3.771) 6.419 6.835 ( 4.679 0.000 -6.216) 7.781 7.105 ( -4.428 0.000 1.365) 4.634 7.119 ( -3.435 0.000 -0.089) 3.436 7.155 ( -2.546 0.000 1.290) 2.854 7.174 ( -4.301 0.000 -0.525) 4.333 9.702 ( 0.209 0.000 3.043) 3.050 9.755 ( 1.606 0.000 -1.636) 2.293 9.771 ( -2.136 0.000 4.141) 4.659 9.802 ( -0.257 0.000 0.706) 0.752 9.828 ( 2.490 0.000 0.391) 2.520 9.845 ( -0.499 0.000 -3.903) 3.935 9.893 ( 1.282 0.000 -0.538) 1.390 9.940 ( 4.040 0.000 -1.740) 4.399 9.955 ( -2.191 0.000 -2.002) 2.968 9.986 ( -0.084 0.000 -2.902) 2.903 9.995 ( -1.310 0.000 0.733) 1.501 10.006 ( -1.808 0.000 -0.063) 1.809 10.190 ( 1.587 0.000 4.016) 4.319 10.267 ( 1.473 0.000 -3.858) 4.129 10.295 ( -5.506 0.000 5.517) 7.795 10.332 ( 4.036 0.000 5.172) 6.560 10.339 ( -3.014 0.000 -1.274) 3.272 10.481 ( 1.068 0.000 -8.116) 8.186 10.491 ( 7.828 0.000 3.151) 8.438 10.544 ( 4.709 0.000 -3.536) 5.889 10.686 ( -4.209 0.000 10.724) 11.521 10.783 ( 2.260 0.000 8.019) 8.331 10.844 ( -2.751 0.000 -1.992) 3.397 10.898 ( 3.255 0.000 -4.932) 5.909 10.998 ( 2.560 0.000 -1.880) 3.176 11.004 ( 1.702 0.000 -4.471) 4.784 11.147 ( -0.569 0.000 3.207) 3.257 11.198 ( 6.115 0.000 -1.322) 6.256 11.325 ( -0.395 0.000 5.367) 5.382 11.336 ( -1.312 0.000 4.681) 4.862 11.392 ( -5.291 0.000 -3.743) 6.481 11.483 ( -0.963 0.000 -9.994) 10.040 11.802 ( 0.752 0.000 6.514) 6.557 11.908 ( -1.363 0.000 -4.941) 5.126 12.039 ( -4.090 0.000 1.326) 4.299 12.054 ( -6.743 0.000 1.517) 6.912 12.160 ( 0.641 0.000 1.359) 1.503 12.184 ( 1.415 0.000 -0.421) 1.476 12.280 ( 1.089 0.000 -0.623) 1.255 12.283 ( -0.759 0.000 -1.380) 1.575 20.730 ( 4.722 0.000 1.918) 5.097 20.762 ( 4.934 0.000 -1.359) 5.118 20.954 ( 1.003 0.000 5.288) 5.382 21.025 ( -0.438 0.000 0.785) 0.899 21.069 ( -1.602 0.000 -0.624) 1.719 21.089 ( -0.085 0.000 -4.571) 4.571 21.200 ( -4.114 0.000 2.525) 4.827 21.259 ( -4.639 0.000 -3.276) 5.680 21.346 ( 2.843 0.000 1.522) 3.224 21.392 ( 2.816 0.000 -2.180) 3.562 21.604 ( -1.205 0.000 1.778) 2.148 21.621 ( -2.675 0.000 -1.569) 3.102 21.657 ( -2.551 0.000 4.920) 5.543 21.691 ( -2.713 0.000 2.374) 3.606 21.770 ( -1.800 0.000 1.361) 2.257 21.773 ( -1.799 0.000 -0.073) 1.801 21.950 ( 5.306 0.000 6.102) 8.087 22.133 ( 5.703 0.000 -12.387) 13.637 22.607 ( -9.690 0.000 3.237) 10.217 22.645 ( -3.303 0.000 -1.395) 3.585 22.955 ( -1.362 0.000 6.024) 6.176 23.046 ( 0.091 0.000 -4.844) 4.845 23.151 ( 0.135 0.000 3.331) 3.334 23.276 ( 1.071 0.000 -8.992) 9.056 26.172 ( 0.386 0.000 0.109) 0.401 26.175 ( 0.344 0.000 -0.253) 0.427 26.215 ( -0.896 0.000 0.435) 0.996 26.218 ( -1.048 0.000 0.068) 1.050 26.274 ( 0.928 0.000 1.031) 1.387 26.290 ( 1.305 0.000 -0.640) 1.453 26.344 ( -1.693 0.000 1.878) 2.529 26.365 ( -1.189 0.000 -0.396) 1.253 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 13.030 0.000 12.252) 17.886 1.026 ( 12.045 0.000 1.425) 12.129 1.032 ( -9.073 0.000 8.399) 12.364 1.092 ( 8.279 0.000 -8.643) 11.968 1.240 ( -6.643 0.000 0.604) 6.670 1.252 ( 0.047 0.000 -2.429) 2.429 1.277 ( 0.208 0.000 -2.750) 2.758 1.279 ( -4.402 0.000 -6.540) 7.884 1.399 ( -2.028 0.000 -1.062) 2.289 1.409 ( -0.739 0.000 0.057) 0.742 1.422 ( -0.867 0.000 -1.182) 1.466 1.431 ( -5.232 0.000 -0.352) 5.244 1.598 ( 4.350 0.000 2.256) 4.901 1.658 ( -0.234 0.000 2.602) 2.612 1.666 ( 2.679 0.000 -4.369) 5.125 1.720 ( -2.102 0.000 -4.086) 4.595 1.738 ( 1.840 0.000 1.835) 2.599 1.781 ( 1.346 0.000 -1.381) 1.929 1.800 ( -3.805 0.000 0.832) 3.895 1.819 ( -1.518 0.000 -1.366) 2.042 1.971 ( 5.956 0.000 0.197) 5.960 1.975 ( 7.311 0.000 0.382) 7.321 2.077 ( 7.500 0.000 14.029) 15.908 2.123 ( -4.989 0.000 0.700) 5.038 2.137 ( -8.538 0.000 -0.590) 8.558 2.210 ( -5.349 0.000 5.072) 7.372 2.268 ( 0.837 0.000 -1.998) 2.166 2.289 ( 0.534 0.000 -0.224) 0.579 2.402 ( 14.322 0.000 1.854) 14.442 2.404 ( 11.129 0.000 0.516) 11.141 2.480 ( 6.032 0.000 1.303) 6.171 2.498 ( 3.380 0.000 3.960) 5.206 2.531 ( 1.558 0.000 -2.640) 3.065 2.541 ( -0.079 0.000 -0.676) 0.681 2.607 ( 0.775 0.000 3.941) 4.016 2.629 ( -0.809 0.000 2.922) 3.032 2.631 ( -0.535 0.000 2.084) 2.151 2.650 ( 2.756 0.000 -1.257) 3.029 2.702 ( -8.340 0.000 1.756) 8.523 2.719 ( 7.060 0.000 -0.328) 7.067 2.743 ( -0.100 0.000 -0.518) 0.528 2.748 ( -6.229 0.000 -0.498) 6.249 2.824 ( 1.378 0.000 1.394) 1.961 2.838 ( -1.868 0.000 1.049) 2.142 2.890 ( -0.690 0.000 0.455) 0.826 2.895 ( -0.046 0.000 -1.689) 1.689 2.907 ( -3.119 0.000 0.807) 3.221 2.930 ( -3.644 0.000 -2.085) 4.198 2.939 ( -4.255 0.000 -3.707) 5.643 2.998 ( 0.293 0.000 -7.087) 7.093 3.001 ( -7.830 0.000 -0.161) 7.832 3.033 ( 1.564 0.000 -0.933) 1.821 3.054 ( 3.270 0.000 0.795) 3.365 3.075 ( 3.643 0.000 -3.144) 4.812 3.116 ( 2.037 0.000 -2.165) 2.973 3.137 ( 1.110 0.000 -4.652) 4.783 3.155 ( -2.483 0.000 -1.227) 2.770 3.161 ( -1.036 0.000 -2.022) 2.272 3.182 ( -3.117 0.000 -2.493) 3.992 3.189 ( -1.990 0.000 -2.581) 3.258 3.212 ( -0.626 0.000 2.413) 2.493 3.269 ( -1.094 0.000 -2.237) 2.490 3.300 ( -11.742 0.000 3.802) 12.342 3.360 ( -5.386 0.000 -1.356) 5.554 3.417 ( 0.386 0.000 1.107) 1.172 3.440 ( -2.224 0.000 2.195) 3.125 3.466 ( -2.534 0.000 -2.219) 3.368 3.488 ( -6.309 0.000 -6.395) 8.984 3.634 ( 4.371 0.000 1.525) 4.630 3.665 ( 4.816 0.000 -1.137) 4.948 3.699 ( -1.840 0.000 -0.082) 1.842 3.716 ( -0.751 0.000 -2.203) 2.327 3.932 ( -2.455 0.000 1.634) 2.949 3.943 ( -2.660 0.000 1.626) 3.118 3.956 ( -0.945 0.000 -1.764) 2.001 3.981 ( -3.409 0.000 -1.405) 3.687 4.074 ( -0.291 0.000 1.853) 1.876 4.081 ( -0.611 0.000 0.617) 0.869 4.094 ( -1.081 0.000 -0.160) 1.093 4.097 ( -1.879 0.000 -1.093) 2.174 4.364 ( 2.922 0.000 -0.404) 2.950 4.364 ( 3.545 0.000 -0.052) 3.545 4.414 ( -2.772 0.000 1.395) 3.103 4.425 ( -3.080 0.000 1.002) 3.239 4.498 ( 1.680 0.000 0.498) 1.752 4.506 ( 2.825 0.000 -0.820) 2.941 4.524 ( -0.745 0.000 1.803) 1.951 4.556 ( -2.251 0.000 -1.600) 2.761 4.589 ( 5.365 0.000 3.132) 6.213 4.629 ( 4.250 0.000 -0.822) 4.329 4.638 ( 0.380 0.000 2.342) 2.372 4.674 ( -0.058 0.000 -1.403) 1.405 4.760 ( 5.157 0.000 3.649) 6.317 4.827 ( 8.869 0.000 -3.361) 9.485 4.846 ( -2.946 0.000 6.092) 6.767 4.969 ( -5.060 0.000 -6.687) 8.386 5.382 ( 4.073 0.000 4.276) 5.905 5.458 ( 4.472 0.000 -3.574) 5.725 5.481 ( -5.533 0.000 5.254) 7.630 5.562 ( -3.183 0.000 -2.270) 3.909 5.614 ( 4.851 0.000 -0.145) 4.853 5.615 ( 2.036 0.000 -1.175) 2.351 5.676 ( -1.263 0.000 1.629) 2.061 5.693 ( -2.772 0.000 -0.548) 2.825 5.968 ( 1.278 0.000 2.075) 2.437 6.010 ( 1.047 0.000 -2.570) 2.775 6.011 ( -2.646 0.000 2.554) 3.678 6.046 ( -2.687 0.000 -0.566) 2.746 6.139 ( 1.202 0.000 0.806) 1.447 6.160 ( -0.798 0.000 -0.040) 0.799 6.168 ( 2.412 0.000 -2.403) 3.405 6.209 ( -1.903 0.000 -4.557) 4.939 6.842 ( 7.340 0.000 3.175) 7.997 6.856 ( 6.473 0.000 2.861) 7.077 6.907 ( 5.146 0.000 -2.731) 5.826 6.921 ( 2.544 0.000 -2.993) 3.928 7.012 ( -3.693 0.000 1.219) 3.889 7.036 ( -3.951 0.000 -1.202) 4.130 7.070 ( -5.343 0.000 0.308) 5.352 7.072 ( -5.661 0.000 0.239) 5.666 9.708 ( 0.586 0.000 3.633) 3.680 9.731 ( -1.739 0.000 4.011) 4.372 9.780 ( 0.938 0.000 -3.848) 3.960 9.800 ( -0.851 0.000 -1.923) 2.103 9.856 ( 2.756 0.000 -0.799) 2.869 9.873 ( 1.873 0.000 0.119) 1.876 9.901 ( -0.842 0.000 0.541) 1.001 9.914 ( -2.459 0.000 -1.026) 2.664 9.966 ( 1.005 0.000 0.631) 1.187 9.990 ( 1.393 0.000 -1.119) 1.787 10.005 ( 0.676 0.000 -2.567) 2.654 10.007 ( -1.413 0.000 -0.484) 1.494 10.180 ( 0.079 0.000 4.047) 4.047 10.219 ( -2.726 0.000 2.421) 3.646 10.256 ( -1.356 0.000 -2.259) 2.635 10.272 ( -2.909 0.000 -4.872) 5.675 10.429 ( 6.414 0.000 6.704) 9.279 10.542 ( 5.206 0.000 -5.366) 7.476 10.554 ( -5.474 0.000 6.327) 8.367 10.619 ( -0.420 0.000 -1.789) 1.837 10.696 ( 7.556 0.000 6.117) 9.722 10.794 ( -1.877 0.000 7.283) 7.521 10.828 ( 3.098 0.000 -5.432) 6.253 10.915 ( -3.055 0.000 -5.074) 5.923 11.054 ( 4.004 0.000 0.831) 4.090 11.096 ( 6.700 0.000 -2.905) 7.303 11.124 ( -2.272 0.000 4.833) 5.341 11.227 ( -5.613 0.000 -5.381) 7.775 11.307 ( -0.659 0.000 5.057) 5.100 11.315 ( -0.903 0.000 3.486) 3.601 11.360 ( 4.296 0.000 -2.689) 5.068 11.443 ( -3.327 0.000 -9.002) 9.597 11.847 ( 3.851 0.000 3.275) 5.055 11.887 ( 0.005 0.000 -1.057) 1.057 11.933 ( -4.842 0.000 2.540) 5.468 11.940 ( -5.467 0.000 1.199) 5.597 12.197 ( 2.977 0.000 0.705) 3.059 12.217 ( 1.944 0.000 -1.374) 2.380 12.256 ( -1.906 0.000 -0.600) 1.998 12.259 ( -2.766 0.000 -0.019) 2.766 20.850 ( 7.130 0.000 3.599) 7.987 20.879 ( 6.147 0.000 1.276) 6.278 20.962 ( -1.666 0.000 6.141) 6.363 20.977 ( -5.063 0.000 4.814) 6.986 21.055 ( 1.940 0.000 -2.816) 3.419 21.095 ( 0.854 0.000 -5.618) 5.682 21.126 ( -2.705 0.000 -2.165) 3.465 21.149 ( -6.331 0.000 -4.163) 7.577 21.421 ( 5.023 0.000 2.085) 5.439 21.456 ( 4.151 0.000 -1.134) 4.303 21.532 ( -5.761 0.000 2.931) 6.464 21.550 ( -4.986 0.000 0.164) 4.988 21.653 ( 2.025 0.000 1.052) 2.282 21.669 ( 1.283 0.000 -0.118) 1.288 21.711 ( -3.584 0.000 1.260) 3.799 21.720 ( -3.280 0.000 0.031) 3.280 22.116 ( 11.313 0.000 7.680) 13.673 22.288 ( 9.929 0.000 -10.052) 14.129 22.363 ( -13.664 0.000 7.299) 15.491 22.495 ( -10.599 0.000 -6.520) 12.444 23.011 ( 5.437 0.000 5.156) 7.493 23.111 ( -4.098 0.000 4.872) 6.366 23.125 ( 6.115 0.000 -7.125) 9.389 23.236 ( -4.597 0.000 -7.975) 9.205 26.183 ( 0.761 0.000 0.227) 0.794 26.185 ( 0.653 0.000 0.032) 0.654 26.199 ( -0.749 0.000 0.274) 0.797 26.200 ( -0.896 0.000 0.203) 0.919 26.292 ( 0.928 0.000 1.456) 1.727 26.313 ( -1.331 0.000 1.892) 2.313 26.314 ( 1.241 0.000 -0.870) 1.515 26.339 ( -1.375 0.000 -0.847) 1.615 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.000 18.958 6.733) 20.118 0.807 ( 0.000 5.578 17.333) 18.209 0.928 ( 0.000 9.790 -8.563) 13.006 1.116 ( 0.000 3.373 -15.701) 16.059 1.194 ( 0.000 -1.818 9.358) 9.533 1.205 ( 0.000 0.512 11.776) 11.787 1.335 ( 0.000 6.599 -2.726) 7.140 1.350 ( 0.000 -2.951 4.075) 5.031 1.371 ( 0.000 -0.449 -3.723) 3.750 1.453 ( 0.000 -1.085 13.575) 13.618 1.472 ( 0.000 -0.955 -3.047) 3.193 1.492 ( 0.000 1.665 -10.142) 10.277 1.568 ( 0.000 -0.815 2.802) 2.918 1.620 ( 0.000 1.316 3.836) 4.056 1.677 ( 0.000 3.986 3.291) 5.169 1.724 ( 0.000 -0.635 1.310) 1.456 1.744 ( 0.000 1.731 -1.081) 2.041 1.775 ( 0.000 -0.435 -1.785) 1.837 1.792 ( 0.000 -3.026 0.068) 3.026 1.838 ( 0.000 -1.446 -2.367) 2.773 1.843 ( 0.000 1.051 0.850) 1.351 1.950 ( 0.000 -4.757 1.715) 5.057 2.043 ( 0.000 -1.070 -6.101) 6.194 2.052 ( 0.000 1.223 -13.021) 13.079 2.147 ( 0.000 -0.119 6.700) 6.701 2.232 ( 0.000 0.412 -2.670) 2.702 2.259 ( 0.000 0.210 3.523) 3.529 2.303 ( 0.000 0.548 -1.718) 1.804 2.305 ( 0.000 0.462 5.676) 5.695 2.381 ( 0.000 2.027 -1.019) 2.269 2.405 ( 0.000 -3.530 2.236) 4.179 2.418 ( 0.000 2.896 5.502) 6.217 2.424 ( 0.000 -5.092 0.161) 5.095 2.466 ( 0.000 -0.159 6.887) 6.889 2.482 ( 0.000 5.159 0.010) 5.159 2.546 ( 0.000 -1.180 -2.609) 2.863 2.556 ( 0.000 1.686 -2.497) 3.013 2.618 ( 0.000 -0.654 4.275) 4.325 2.621 ( 0.000 1.217 -5.676) 5.805 2.649 ( 0.000 -1.074 2.750) 2.953 2.662 ( 0.000 -3.229 -0.662) 3.296 2.758 ( 0.000 -4.277 1.248) 4.455 2.789 ( 0.000 -3.748 -7.202) 8.119 2.806 ( 0.000 -3.681 -3.144) 4.841 2.874 ( 0.000 -1.579 2.423) 2.892 2.880 ( 0.000 -7.072 -2.765) 7.594 2.929 ( 0.000 -1.736 -6.071) 6.314 2.945 ( 0.000 -2.729 -3.113) 4.140 2.960 ( 0.000 4.276 2.754) 5.086 2.996 ( 0.000 2.389 0.136) 2.393 3.002 ( 0.000 1.494 3.429) 3.741 3.077 ( 0.000 0.955 -2.812) 2.970 3.097 ( 0.000 -2.415 -1.810) 3.018 3.120 ( 0.000 -0.239 3.660) 3.668 3.155 ( 0.000 -5.855 -7.067) 9.177 3.174 ( 0.000 -0.414 -0.618) 0.744 3.237 ( 0.000 0.046 1.987) 1.988 3.242 ( 0.000 -1.169 1.829) 2.171 3.290 ( 0.000 -1.204 -3.140) 3.363 3.293 ( 0.000 -2.486 -1.890) 3.123 3.358 ( 0.000 2.727 2.640) 3.796 3.372 ( 0.000 0.972 0.142) 0.982 3.400 ( 0.000 -0.887 -2.076) 2.258 3.427 ( 0.000 1.393 -3.238) 3.525 3.563 ( 0.000 -0.311 1.526) 1.557 3.592 ( 0.000 -1.316 1.907) 2.317 3.605 ( 0.000 0.378 -2.628) 2.655 3.644 ( 0.000 -1.408 -3.093) 3.398 3.777 ( 0.000 1.976 0.823) 2.141 3.805 ( 0.000 0.417 -2.144) 2.184 3.855 ( 0.000 5.523 2.857) 6.218 3.871 ( 0.000 0.527 0.811) 0.968 3.883 ( 0.000 -2.514 2.043) 3.240 3.931 ( 0.000 2.419 -2.287) 3.329 3.998 ( 0.000 -1.764 3.558) 3.971 4.050 ( 0.000 -1.296 -1.776) 2.199 4.064 ( 0.000 -1.232 2.874) 3.127 4.079 ( 0.000 -2.173 3.866) 4.435 4.134 ( 0.000 1.030 -4.605) 4.719 4.166 ( 0.000 -1.027 -5.210) 5.310 4.254 ( 0.000 4.022 1.752) 4.387 4.291 ( 0.000 3.323 -2.083) 3.922 4.321 ( 0.000 -0.150 0.913) 0.925 4.348 ( 0.000 -1.691 -1.616) 2.339 4.443 ( 0.000 0.638 1.556) 1.682 4.464 ( 0.000 0.206 -0.877) 0.901 4.468 ( 0.000 0.838 1.416) 1.645 4.476 ( 0.000 0.961 0.450) 1.061 4.554 ( 0.000 -1.184 1.916) 2.252 4.565 ( 0.000 -1.366 0.923) 1.648 4.566 ( 0.000 -0.827 0.745) 1.113 4.572 ( 0.000 -1.078 0.220) 1.100 4.729 ( 0.000 6.810 6.001) 9.076 4.827 ( 0.000 6.977 -4.528) 8.318 4.881 ( 0.000 1.002 6.415) 6.492 5.009 ( 0.000 -0.569 -6.332) 6.358 5.380 ( 0.000 3.750 0.590) 3.796 5.414 ( 0.000 0.195 1.361) 1.375 5.419 ( 0.000 2.105 -2.733) 3.450 5.437 ( 0.000 0.116 -1.193) 1.198 5.626 ( 0.000 -0.718 5.618) 5.663 5.655 ( 0.000 0.969 1.153) 1.506 5.688 ( 0.000 -0.367 -2.346) 2.375 5.722 ( 0.000 -4.452 -4.226) 6.138 6.010 ( 0.000 -0.744 1.053) 1.289 6.017 ( 0.000 2.735 1.055) 2.932 6.051 ( 0.000 -0.778 3.344) 3.434 6.055 ( 0.000 -1.871 0.640) 1.977 6.068 ( 0.000 -1.268 0.156) 1.277 6.121 ( 0.000 -2.406 4.183) 4.825 6.147 ( 0.000 -2.294 -5.357) 5.827 6.208 ( 0.000 -4.074 -3.452) 5.340 6.664 ( 0.000 0.121 4.916) 4.917 6.696 ( 0.000 -0.865 1.198) 1.478 6.745 ( 0.000 0.794 -3.894) 3.974 6.773 ( 0.000 -0.467 -6.684) 6.700 7.154 ( 0.000 -0.224 3.621) 3.628 7.155 ( 0.000 -0.037 1.699) 1.699 7.178 ( 0.000 0.514 -0.953) 1.083 7.209 ( 0.000 -0.683 -2.297) 2.397 9.715 ( 0.000 0.834 1.095) 1.376 9.748 ( 0.000 0.988 -1.935) 2.173 9.767 ( 0.000 -2.081 1.163) 2.384 9.794 ( 0.000 -0.402 -0.412) 0.575 9.820 ( 0.000 1.003 1.365) 1.694 9.849 ( 0.000 -0.094 1.168) 1.171 9.881 ( 0.000 -0.169 -3.751) 3.755 9.891 ( 0.000 0.714 -2.996) 3.080 9.980 ( 0.000 1.176 3.174) 3.385 10.023 ( 0.000 -0.785 1.521) 1.712 10.042 ( 0.000 1.285 -0.641) 1.435 10.046 ( 0.000 2.092 -3.685) 4.237 10.170 ( 0.000 1.289 4.647) 4.823 10.252 ( 0.000 -0.897 6.245) 6.309 10.258 ( 0.000 1.978 -4.240) 4.679 10.347 ( 0.000 -1.172 -1.915) 2.245 10.393 ( 0.000 1.808 5.571) 5.857 10.468 ( 0.000 4.277 7.899) 8.983 10.533 ( 0.000 1.622 -6.420) 6.622 10.590 ( 0.000 7.851 -5.363) 9.508 10.681 ( 0.000 -1.931 11.153) 11.319 10.771 ( 0.000 2.218 4.840) 5.324 10.840 ( 0.000 -2.990 -1.928) 3.558 10.884 ( 0.000 1.832 -7.618) 7.835 10.981 ( 0.000 -0.218 -2.297) 2.308 11.019 ( 0.000 1.262 -3.001) 3.255 11.068 ( 0.000 -4.025 1.473) 4.286 11.119 ( 0.000 -3.225 -4.048) 5.176 11.320 ( 0.000 -1.873 7.229) 7.468 11.321 ( 0.000 -0.758 5.872) 5.921 11.434 ( 0.000 -1.766 -4.853) 5.164 11.462 ( 0.000 -2.034 -8.856) 9.087 11.840 ( 0.000 3.645 6.968) 7.863 11.941 ( 0.000 1.534 -3.994) 4.279 12.034 ( 0.000 -3.389 2.269) 4.078 12.065 ( 0.000 -5.382 -0.347) 5.393 12.174 ( 0.000 -0.489 0.941) 1.061 12.194 ( 0.000 1.370 -1.315) 1.899 12.203 ( 0.000 -1.696 4.310) 4.632 12.274 ( 0.000 -1.473 -3.305) 3.618 20.725 ( 0.000 3.827 1.425) 4.084 20.765 ( 0.000 4.481 -2.898) 5.337 20.907 ( 0.000 -3.242 2.648) 4.186 20.972 ( 0.000 -4.692 -3.739) 6.000 21.113 ( 0.000 1.533 0.996) 1.828 21.119 ( 0.000 4.095 0.648) 4.146 21.217 ( 0.000 -2.737 6.203) 6.780 21.312 ( 0.000 -2.097 -3.677) 4.233 21.343 ( 0.000 3.786 2.562) 4.571 21.414 ( 0.000 4.916 -4.700) 6.801 21.553 ( 0.000 -4.256 3.935) 5.796 21.595 ( 0.000 -5.186 -1.525) 5.405 21.696 ( 0.000 0.886 4.639) 4.723 21.720 ( 0.000 0.001 4.917) 4.917 21.767 ( 0.000 -0.666 -1.041) 1.236 21.773 ( 0.000 -0.557 -0.427) 0.702 22.063 ( 0.000 10.413 1.135) 10.474 22.153 ( 0.000 8.298 -8.447) 11.840 22.549 ( 0.000 -9.727 1.531) 9.846 22.591 ( 0.000 -8.633 -2.825) 9.084 22.997 ( 0.000 -0.585 10.718) 10.734 23.077 ( 0.000 -3.198 2.154) 3.856 23.142 ( 0.000 0.896 -4.339) 4.430 23.195 ( 0.000 -1.508 -10.391) 10.500 26.183 ( 0.000 1.322 -0.011) 1.322 26.187 ( 0.000 1.355 -0.385) 1.409 26.247 ( 0.000 1.751 0.984) 2.009 26.248 ( 0.000 -1.247 0.538) 1.358 26.258 ( 0.000 2.147 -0.094) 2.149 26.258 ( 0.000 -1.300 -0.587) 1.426 26.335 ( 0.000 -2.142 2.055) 2.968 26.360 ( 0.000 -1.879 -0.570) 1.963 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 5.606 17.640 7.790) 20.082 0.890 ( 7.242 5.334 12.006) 15.001 1.011 ( 7.031 7.185 -5.756) 11.584 1.122 ( -1.237 0.429 2.426) 2.757 1.207 ( 5.665 0.963 -4.736) 7.446 1.278 ( 1.883 -1.074 4.203) 4.729 1.330 ( -0.674 5.661 -6.166) 8.398 1.341 ( -3.291 -1.223 -2.358) 4.229 1.353 ( -0.294 -1.001 5.685) 5.780 1.445 ( -0.235 -1.003 -0.980) 1.422 1.488 ( 2.409 -3.838 2.357) 5.108 1.544 ( -3.095 5.647 1.430) 6.596 1.573 ( 3.125 -1.979 -6.108) 7.141 1.597 ( -1.827 1.740 -1.245) 2.813 1.669 ( 0.385 2.371 3.158) 3.968 1.732 ( 2.626 2.293 4.803) 5.935 1.751 ( 0.830 2.769 -3.775) 4.755 1.767 ( 1.311 0.338 2.110) 2.507 1.820 ( 1.506 -1.578 -0.649) 2.276 1.847 ( 0.084 -0.390 -1.310) 1.370 1.866 ( 3.259 -1.714 5.624) 6.722 1.932 ( -3.081 -0.904 1.036) 3.374 1.979 ( -0.469 1.377 -0.431) 1.517 2.085 ( 4.386 -2.430 -5.163) 7.197 2.173 ( -0.283 -1.518 5.712) 5.917 2.246 ( -1.933 -0.945 0.487) 2.206 2.263 ( 0.324 -0.629 1.336) 1.512 2.293 ( -0.061 -0.141 0.756) 0.771 2.318 ( -2.938 1.229 0.783) 3.280 2.350 ( 0.466 0.513 -3.759) 3.823 2.392 ( 1.515 2.191 1.436) 3.026 2.435 ( 3.214 -1.266 0.689) 3.523 2.453 ( 1.696 -3.127 5.090) 6.210 2.489 ( -2.434 -1.020 1.370) 2.973 2.533 ( 6.551 2.126 1.245) 6.999 2.548 ( 5.020 -2.216 0.645) 5.525 2.604 ( 3.250 1.358 -3.083) 4.681 2.614 ( 1.028 -0.611 -3.181) 3.398 2.649 ( 0.703 -1.701 0.961) 2.077 2.667 ( 2.405 1.222 2.863) 3.934 2.718 ( 3.122 -1.809 -2.060) 4.155 2.739 ( -1.585 -3.968 -7.052) 8.245 2.800 ( 4.569 -3.423 2.280) 6.147 2.852 ( 0.918 -3.294 -1.512) 3.739 2.870 ( -0.675 -3.770 0.346) 3.846 2.886 ( 0.970 -1.730 -1.305) 2.374 2.922 ( -1.877 1.137 -0.447) 2.240 2.944 ( -0.253 -0.312 0.959) 1.040 2.963 ( 0.610 -0.838 -2.515) 2.721 2.990 ( 1.208 -0.414 -1.780) 2.191 3.014 ( 0.839 1.655 1.234) 2.228 3.070 ( -1.374 2.329 -3.385) 4.332 3.092 ( -1.199 -1.064 1.883) 2.472 3.106 ( -1.004 -0.940 -1.096) 1.758 3.165 ( -0.352 -0.925 -2.004) 2.235 3.175 ( -0.872 -2.209 -4.198) 4.824 3.199 ( -4.423 2.603 1.386) 5.316 3.224 ( -2.869 -0.937 0.153) 3.022 3.251 ( -1.904 2.180 -0.149) 2.898 3.278 ( -8.993 -0.805 0.512) 9.044 3.284 ( -3.161 -2.660 -2.475) 4.816 3.321 ( -4.876 0.605 -3.260) 5.897 3.363 ( -0.741 0.331 1.295) 1.528 3.398 ( -3.196 -0.836 -1.680) 3.706 3.479 ( -7.064 -2.743 0.255) 7.582 3.498 ( -4.997 -1.618 2.791) 5.948 3.504 ( -3.707 -1.514 -1.781) 4.382 3.570 ( -1.361 -1.377 -3.847) 4.306 3.628 ( -14.289 1.436 3.167) 14.706 3.687 ( -7.747 2.972 -1.945) 8.522 3.784 ( -7.156 -0.215 1.077) 7.240 3.829 ( -6.534 0.869 -2.940) 7.218 3.917 ( 3.488 -0.369 1.716) 3.905 3.930 ( 2.270 -1.001 0.369) 2.508 3.976 ( -1.345 -1.882 2.152) 3.159 4.012 ( -1.874 -2.888 -1.418) 3.723 4.106 ( -0.669 0.179 0.927) 1.157 4.120 ( -1.435 0.442 1.104) 1.864 4.136 ( -2.711 0.577 -1.348) 3.082 4.150 ( -4.324 -0.180 -1.515) 4.585 4.292 ( 5.082 2.637 -0.334) 5.735 4.313 ( 6.769 3.204 -2.469) 7.886 4.406 ( 6.480 -1.560 2.431) 7.095 4.444 ( 6.171 -1.682 -1.735) 6.628 4.464 ( 1.763 1.853 0.482) 2.603 4.472 ( 2.305 0.997 -0.141) 2.515 4.523 ( 1.747 2.535 2.598) 4.028 4.557 ( 2.961 1.783 0.243) 3.465 4.564 ( 1.198 1.402 1.702) 2.509 4.581 ( 2.318 -0.984 1.498) 2.930 4.591 ( 6.204 -0.039 -0.596) 6.233 4.606 ( 1.034 -2.036 -0.677) 2.381 4.719 ( 1.096 5.634 5.312) 7.821 4.800 ( -1.600 6.603 -3.447) 7.619 4.885 ( -0.118 0.454 6.561) 6.578 5.011 ( -0.536 -1.246 -6.042) 6.193 5.376 ( 0.666 3.360 1.845) 3.890 5.423 ( 1.303 1.814 -2.517) 3.365 5.471 ( 4.204 -0.610 0.830) 4.328 5.490 ( 4.219 -0.731 -1.233) 4.456 5.597 ( -2.389 0.843 4.213) 4.916 5.668 ( 0.198 -0.316 0.460) 0.592 5.677 ( -2.252 -1.815 -2.958) 4.137 5.704 ( -0.506 -1.510 -1.731) 2.352 5.993 ( -1.267 2.548 0.824) 2.963 6.000 ( -0.396 -0.055 -0.374) 0.547 6.044 ( -0.692 -0.178 3.010) 3.093 6.061 ( -0.437 -1.979 1.351) 2.436 6.093 ( 1.520 -2.182 1.455) 3.031 6.108 ( -0.557 -1.524 1.982) 2.561 6.150 ( 0.308 -1.993 -3.909) 4.398 6.199 ( -0.926 -3.922 -4.602) 6.118 6.723 ( 5.376 -0.380 4.719) 7.164 6.729 ( 4.031 -0.189 2.513) 4.754 6.791 ( 4.705 0.463 -4.036) 6.216 6.825 ( 4.494 -0.854 -6.037) 7.575 7.110 ( -4.119 0.528 1.488) 4.411 7.122 ( -3.276 0.225 0.242) 3.293 7.149 ( -3.051 -0.411 0.606) 3.138 7.164 ( -4.413 -0.846 -0.803) 4.564 9.717 ( 0.298 1.169 2.192) 2.502 9.760 ( 0.991 0.548 -1.809) 2.135 9.782 ( -0.382 -0.719 2.607) 2.731 9.793 ( 0.077 0.651 1.929) 2.037 9.823 ( 1.658 0.080 -0.970) 1.922 9.861 ( -0.421 0.439 -3.876) 3.924 9.879 ( 0.541 -2.175 -2.390) 3.277 9.892 ( -0.577 -1.892 -2.204) 2.962 9.955 ( -0.912 1.715 2.344) 3.044 9.995 ( -0.370 0.556 0.445) 0.802 10.037 ( 0.142 2.186 0.037) 2.191 10.043 ( -0.376 1.521 -2.324) 2.803 10.208 ( 2.017 1.681 3.568) 4.430 10.270 ( -0.704 1.243 -1.255) 1.901 10.291 ( -0.662 -1.754 6.048) 6.331 10.334 ( 0.514 0.610 0.529) 0.957 10.409 ( 2.038 4.446 1.974) 5.274 10.503 ( 3.448 1.297 2.681) 4.557 10.519 ( 0.649 2.849 -4.414) 5.294 10.596 ( 2.540 5.900 -4.226) 7.689 10.669 ( -1.066 -1.868 9.584) 9.823 10.773 ( -1.079 0.043 4.040) 4.182 10.829 ( -0.085 -1.281 -0.493) 1.376 10.919 ( 1.924 0.663 -6.480) 6.792 10.992 ( 1.310 -0.450 -1.378) 1.954 11.030 ( 2.559 2.246 -3.599) 4.954 11.115 ( 1.390 -3.893 1.618) 4.440 11.140 ( 3.392 -3.622 -1.993) 5.348 11.308 ( -0.880 -1.296 5.443) 5.665 11.314 ( -0.887 -1.612 4.709) 5.056 11.398 ( -3.478 0.107 -4.162) 5.425 11.447 ( -1.419 -2.806 -8.742) 9.290 11.838 ( 0.423 3.284 6.268) 7.089 11.927 ( -1.205 1.620 -3.176) 3.763 12.011 ( -2.658 -2.253 1.724) 3.888 12.017 ( -4.066 -3.324 2.280) 5.726 12.165 ( 0.360 0.761 0.861) 1.204 12.189 ( 0.046 0.321 -1.282) 1.322 12.228 ( 0.529 -3.177 1.827) 3.702 12.268 ( -0.757 -1.965 -2.596) 3.343 20.766 ( 4.089 3.231 2.183) 5.650 20.809 ( 4.269 3.894 -2.123) 6.156 20.927 ( 2.006 -2.450 2.800) 4.227 20.994 ( 1.976 -3.614 -3.150) 5.186 21.083 ( -3.242 1.993 2.127) 4.360 21.100 ( -1.546 1.931 -0.466) 2.517 21.176 ( -3.587 -1.895 3.738) 5.516 21.264 ( -4.476 -1.529 -4.610) 6.605 21.376 ( 2.955 3.814 3.264) 5.826 21.443 ( 2.675 4.068 -3.696) 6.113 21.574 ( 1.500 -2.811 3.051) 4.412 21.600 ( 0.343 -2.820 -0.670) 2.919 21.665 ( -2.242 0.958 3.733) 4.459 21.700 ( -1.980 0.932 1.731) 2.790 21.737 ( -2.946 -1.336 1.529) 3.578 21.757 ( -2.172 -1.297 -0.423) 2.565 22.078 ( 2.209 9.636 3.180) 10.385 22.190 ( 4.037 6.331 -8.553) 11.381 22.531 ( -4.804 -7.603 2.185) 9.255 22.561 ( -2.378 -7.576 -0.996) 8.003 22.964 ( -1.821 1.023 6.488) 6.816 23.024 ( -1.413 -1.728 -1.956) 2.968 23.122 ( -2.083 -1.874 -0.574) 2.860 23.215 ( -0.507 -4.961 -8.668) 10.000 26.189 ( 0.519 1.402 0.087) 1.498 26.192 ( 0.501 1.467 -0.242) 1.569 26.227 ( -0.882 0.801 0.698) 1.381 26.234 ( -0.927 0.870 -0.094) 1.275 26.272 ( 1.058 0.139 0.815) 1.343 26.284 ( 1.295 -0.232 -0.484) 1.402 26.325 ( -0.883 -1.497 1.950) 2.612 26.349 ( -0.929 -1.531 -0.601) 1.889 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 8.050 12.917 8.314) 17.343 1.052 ( 8.086 1.974 8.440) 11.854 1.098 ( -2.072 3.438 6.327) 7.493 1.158 ( 7.136 4.427 -8.074) 11.650 1.224 ( -6.086 -1.456 2.919) 6.905 1.275 ( -0.755 0.184 -5.104) 5.163 1.288 ( -2.477 0.923 -3.597) 4.464 1.300 ( -2.264 1.798 -6.650) 7.251 1.341 ( 2.244 -1.179 4.028) 4.759 1.436 ( -1.454 0.755 -1.354) 2.126 1.455 ( -4.571 7.304 -3.553) 9.320 1.488 ( -3.515 4.479 -2.021) 6.042 1.565 ( 4.456 -2.804 4.264) 6.775 1.643 ( -3.007 -1.133 4.103) 5.212 1.675 ( 4.493 -1.311 -5.767) 7.427 1.745 ( -1.648 -0.668 -5.133) 5.432 1.771 ( 0.751 2.648 2.732) 3.878 1.807 ( -2.071 1.652 2.039) 3.343 1.826 ( -0.095 3.222 -0.343) 3.242 1.837 ( -0.111 1.561 -1.377) 2.085 1.951 ( 6.603 -0.102 1.201) 6.712 1.972 ( 8.263 -0.103 0.080) 8.264 2.089 ( 5.459 0.958 11.504) 12.770 2.100 ( -2.963 -1.360 2.259) 3.966 2.142 ( -6.835 -1.065 -1.223) 7.025 2.215 ( -4.763 0.516 4.126) 6.323 2.258 ( 1.137 -0.284 -2.615) 2.866 2.272 ( -0.040 -1.108 -0.753) 1.341 2.302 ( 8.704 -5.967 4.290) 11.391 2.393 ( 2.097 -4.809 -1.068) 5.354 2.420 ( -1.643 -7.437 2.841) 8.129 2.469 ( 1.917 -1.906 0.560) 2.760 2.510 ( 7.001 2.218 3.133) 7.984 2.535 ( 3.072 0.664 -0.780) 3.238 2.595 ( -0.474 -0.117 -0.202) 0.529 2.613 ( 2.667 0.128 0.048) 2.671 2.651 ( 1.000 0.500 -0.279) 1.152 2.675 ( 0.839 0.490 -1.764) 2.014 2.700 ( 2.040 -1.838 -0.208) 2.754 2.707 ( -4.079 -0.539 1.007) 4.236 2.748 ( 2.995 1.893 1.058) 3.697 2.767 ( 4.240 1.290 -0.985) 4.540 2.834 ( 3.807 -1.759 0.990) 4.309 2.853 ( -0.800 -1.090 0.286) 1.382 2.881 ( -4.951 3.558 1.205) 6.215 2.891 ( 0.402 -0.608 -2.370) 2.480 2.895 ( -1.266 -1.587 -3.670) 4.194 2.912 ( 1.631 1.631 0.487) 2.358 2.946 ( -3.619 -1.179 0.090) 3.807 3.001 ( -4.665 0.527 -0.890) 4.779 3.013 ( -1.852 -1.965 -1.702) 3.192 3.021 ( -3.146 1.225 -2.202) 4.031 3.066 ( 3.033 0.591 -1.615) 3.487 3.085 ( 1.942 0.999 -1.720) 2.780 3.100 ( -0.239 0.407 0.398) 0.617 3.123 ( -2.341 -1.704 -2.055) 3.551 3.155 ( -0.918 -0.714 -1.055) 1.570 3.164 ( -2.194 -1.170 -0.071) 2.488 3.174 ( -2.522 -1.343 -2.910) 4.078 3.202 ( -3.338 -0.122 -3.718) 4.998 3.236 ( 0.191 2.214 0.876) 2.389 3.264 ( -0.464 1.419 -1.596) 2.185 3.325 ( -8.097 0.529 1.614) 8.273 3.338 ( -2.914 -1.500 -0.250) 3.287 3.381 ( -1.093 -0.807 2.988) 3.283 3.403 ( -1.826 -2.553 2.424) 3.966 3.447 ( -1.843 -1.327 -1.530) 2.739 3.488 ( -7.068 -0.366 -5.775) 9.134 3.537 ( 1.465 -3.702 0.364) 3.998 3.601 ( 3.308 -4.846 -5.180) 7.827 3.634 ( -6.074 -5.691 0.857) 8.368 3.714 ( -5.801 -3.016 -5.667) 8.652 3.947 ( 0.635 1.378 1.862) 2.402 3.954 ( 0.883 0.690 1.373) 1.772 3.973 ( -0.073 1.440 0.293) 1.472 3.996 ( -0.599 1.927 -1.520) 2.526 4.065 ( -1.268 -0.880 0.639) 1.671 4.072 ( -1.384 -1.020 0.358) 1.756 4.080 ( -1.841 -1.289 -0.338) 2.273 4.092 ( -2.189 -0.485 -1.561) 2.732 4.391 ( 3.704 3.140 2.260) 5.357 4.415 ( 3.163 3.912 0.702) 5.079 4.464 ( -0.848 3.462 0.829) 3.660 4.487 ( 0.895 2.073 -0.260) 2.273 4.500 ( -0.109 1.771 0.026) 1.774 4.508 ( 2.389 -0.073 -0.698) 2.490 4.524 ( -2.148 0.061 2.094) 3.001 4.555 ( -2.274 -0.352 -1.217) 2.603 4.611 ( 4.665 2.215 2.713) 5.834 4.646 ( 2.949 1.068 0.925) 3.270 4.650 ( 2.808 1.491 1.020) 3.338 4.694 ( 0.718 1.158 -1.736) 2.207 4.788 ( 3.573 3.019 3.060) 5.589 4.829 ( 5.970 0.335 -0.215) 5.983 4.861 ( -1.919 0.403 4.801) 5.186 4.961 ( -4.924 -1.555 -4.480) 6.836 5.415 ( 3.241 3.011 3.005) 5.348 5.467 ( 2.286 1.250 -0.915) 2.761 5.496 ( -2.211 1.260 1.711) 3.067 5.543 ( -0.688 -1.638 -1.269) 2.183 5.602 ( 2.320 -0.272 -0.267) 2.351 5.626 ( 1.951 0.091 -2.295) 3.013 5.659 ( -2.042 -1.857 1.130) 2.982 5.686 ( -2.063 -1.102 -1.272) 2.662 5.986 ( 0.583 2.207 1.158) 2.560 6.008 ( 0.606 0.798 -0.764) 1.260 6.014 ( -1.396 0.306 1.184) 1.856 6.039 ( -1.582 0.018 -0.727) 1.741 6.109 ( 0.597 -2.482 2.461) 3.546 6.115 ( 0.256 -2.586 1.099) 2.821 6.160 ( 0.738 -2.138 -2.983) 3.743 6.178 ( -1.076 -3.225 -4.231) 5.428 6.841 ( 7.044 -0.052 3.053) 7.677 6.852 ( 6.924 -0.256 2.849) 7.491 6.900 ( 4.879 -0.371 -2.696) 5.586 6.913 ( 3.166 -0.606 -3.213) 4.551 7.015 ( -4.312 0.441 1.100) 4.472 7.037 ( -4.655 0.155 -1.025) 4.769 7.060 ( -5.362 -0.979 0.115) 5.452 7.064 ( -5.186 -0.665 -0.377) 5.242 9.727 ( 0.753 1.601 3.005) 3.487 9.749 ( -1.536 1.586 3.207) 3.893 9.782 ( 0.817 -0.096 -2.000) 2.162 9.799 ( -0.503 0.044 -0.339) 0.608 9.850 ( 0.595 -1.260 -2.751) 3.084 9.863 ( 1.510 -0.512 -1.689) 2.322 9.870 ( -0.968 -1.523 -1.675) 2.462 9.882 ( -0.613 -2.473 -2.599) 3.640 9.967 ( 2.033 1.482 3.080) 3.977 10.020 ( 0.743 1.449 0.758) 1.796 10.024 ( -1.043 1.169 1.571) 2.219 10.048 ( -0.114 1.612 -2.236) 2.759 10.208 ( -0.221 2.298 4.668) 5.208 10.230 ( -1.737 1.711 1.506) 2.866 10.272 ( -0.037 0.419 -1.745) 1.795 10.311 ( -3.127 1.245 -3.622) 4.944 10.467 ( 4.568 4.657 5.926) 8.813 10.553 ( -2.758 1.985 6.979) 7.762 10.575 ( 5.246 3.362 -5.186) 8.107 10.661 ( -1.789 2.941 -4.083) 5.340 10.690 ( 6.675 -0.748 5.355) 8.590 10.773 ( 2.360 -1.954 1.935) 3.624 10.811 ( -1.399 -2.404 0.099) 2.783 10.891 ( -4.557 -3.103 -4.749) 7.277 11.055 ( 4.490 0.607 2.029) 4.964 11.109 ( 4.636 0.965 -2.981) 5.596 11.122 ( -1.173 -0.360 3.356) 3.574 11.173 ( -1.294 -3.729 -1.329) 4.165 11.291 ( -0.385 -1.537 3.561) 3.897 11.320 ( -3.624 0.570 -0.998) 3.802 11.328 ( 3.176 -2.483 -2.227) 4.605 11.402 ( -3.336 -3.294 -7.789) 9.092 11.873 ( 3.090 2.243 3.725) 5.334 11.907 ( -0.307 1.663 0.655) 1.813 11.938 ( -3.029 0.308 2.312) 3.823 11.948 ( -3.797 0.444 1.272) 4.029 12.182 ( 1.495 -0.760 0.406) 1.725 12.204 ( 1.263 -1.280 -1.699) 2.474 12.215 ( -1.425 -2.627 0.956) 3.138 12.240 ( -2.043 -2.173 -1.813) 3.491 20.871 ( 6.261 1.877 3.841) 7.581 20.908 ( 5.213 2.191 1.454) 5.839 20.964 ( -0.509 0.353 4.497) 4.539 21.000 ( -4.973 1.412 4.542) 6.881 21.033 ( 2.283 -1.601 -1.654) 3.242 21.073 ( -0.077 -0.425 -4.456) 4.477 21.110 ( -2.339 -1.475 -2.523) 3.743 21.158 ( -5.704 -0.711 -5.615) 8.035 21.453 ( 4.984 3.755 4.080) 7.456 21.512 ( 4.303 3.765 -2.146) 6.107 21.554 ( -4.331 2.460 4.362) 6.621 21.592 ( -2.488 1.903 -0.453) 3.165 21.646 ( 0.890 -0.704 1.032) 1.534 21.665 ( -0.235 -0.302 -0.501) 0.631 21.679 ( -2.382 -2.192 1.371) 3.516 21.699 ( -2.922 -1.422 -0.613) 3.307 22.174 ( 7.785 5.418 6.490) 11.493 22.304 ( 6.132 1.951 -5.286) 8.327 22.367 ( -8.798 -0.150 4.141) 9.725 22.469 ( -7.399 -3.379 -4.752) 9.420 22.979 ( 3.269 -1.722 3.747) 5.263 23.056 ( -2.491 -3.974 1.119) 4.822 23.068 ( 2.917 -4.558 -4.754) 7.203 23.161 ( -4.483 -6.207 -7.707) 10.864 26.201 ( 0.677 1.450 0.410) 1.652 26.205 ( 0.758 1.585 0.031) 1.757 26.213 ( -0.577 1.249 0.641) 1.518 26.219 ( -0.714 1.384 0.033) 1.557 26.289 ( 0.813 -0.148 1.113) 1.386 26.305 ( -0.295 -0.669 0.897) 1.157 26.307 ( 0.424 -0.620 -0.033) 0.752 26.328 ( -1.148 -1.031 -0.755) 1.718 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.000 -4.198 11.166) 11.929 0.929 ( 0.000 4.198 11.166) 11.929 1.108 ( 0.000 -6.019 -5.101) 7.890 1.108 ( 0.000 6.019 -5.101) 7.890 1.211 ( 0.000 -2.104 9.572) 9.801 1.211 ( 0.000 2.104 9.572) 9.801 1.345 ( 0.000 -4.126 -3.316) 5.293 1.345 ( 0.000 4.126 -3.316) 5.293 1.387 ( 0.000 -2.081 3.192) 3.811 1.387 ( 0.000 2.081 3.192) 3.811 1.511 ( 0.000 -1.028 -9.308) 9.364 1.511 ( 0.000 1.028 -9.308) 9.364 1.662 ( 0.000 -6.202 2.577) 6.716 1.662 ( 0.000 6.202 2.577) 6.716 1.697 ( 0.000 -5.411 2.338) 5.894 1.697 ( 0.000 5.411 2.338) 5.894 1.752 ( 0.000 -2.871 1.475) 3.228 1.752 ( 0.000 2.871 1.475) 3.228 1.781 ( 0.000 -1.385 -2.412) 2.781 1.781 ( 0.000 1.385 -2.412) 2.781 1.876 ( 0.000 -3.519 5.184) 6.266 1.876 ( 0.000 3.519 5.184) 6.266 2.032 ( 0.000 -2.223 -6.915) 7.263 2.032 ( 0.000 2.223 -6.915) 7.263 2.209 ( 0.000 -5.732 3.970) 6.973 2.209 ( 0.000 5.732 3.970) 6.973 2.269 ( 0.000 -1.960 0.145) 1.965 2.269 ( 0.000 1.960 0.145) 1.965 2.307 ( 0.000 -2.059 2.152) 2.978 2.307 ( 0.000 2.059 2.152) 2.978 2.381 ( 0.000 -0.854 -3.090) 3.206 2.381 ( 0.000 0.854 -3.090) 3.206 2.467 ( 0.000 -0.004 8.345) 8.345 2.467 ( 0.000 0.004 8.345) 8.345 2.537 ( 0.000 -3.137 4.331) 5.348 2.537 ( 0.000 3.137 4.331) 5.348 2.627 ( 0.000 -1.011 -5.447) 5.540 2.627 ( 0.000 1.011 -5.447) 5.540 2.634 ( 0.000 -3.631 -4.550) 5.821 2.634 ( 0.000 3.631 -4.550) 5.821 2.679 ( 0.000 -3.040 -0.308) 3.056 2.679 ( 0.000 3.040 -0.308) 3.056 2.725 ( 0.000 -0.332 -4.944) 4.956 2.725 ( 0.000 0.332 -4.944) 4.956 2.845 ( 0.000 -0.933 -0.319) 0.986 2.845 ( 0.000 0.933 -0.319) 0.986 2.899 ( 0.000 -0.134 -5.181) 5.183 2.899 ( 0.000 0.134 -5.181) 5.183 3.004 ( 0.000 -1.213 3.084) 3.314 3.004 ( 0.000 1.213 3.084) 3.314 3.062 ( 0.000 -1.146 -2.066) 2.363 3.062 ( 0.000 1.146 -2.066) 2.363 3.069 ( 0.000 -4.300 1.574) 4.579 3.069 ( 0.000 4.300 1.574) 4.579 3.135 ( 0.000 -4.167 -3.198) 5.253 3.135 ( 0.000 4.167 -3.198) 5.253 3.247 ( 0.000 -0.650 -0.294) 0.713 3.247 ( 0.000 0.650 -0.294) 0.713 3.264 ( 0.000 -2.191 -1.445) 2.624 3.264 ( 0.000 2.191 -1.445) 2.624 3.394 ( 0.000 -0.178 1.974) 1.982 3.394 ( 0.000 0.178 1.974) 1.982 3.418 ( 0.000 -1.415 0.743) 1.598 3.418 ( 0.000 1.415 0.743) 1.598 3.572 ( 0.000 -0.654 -0.385) 0.759 3.572 ( 0.000 0.654 -0.385) 0.759 3.612 ( 0.000 -1.156 -3.914) 4.081 3.612 ( 0.000 1.156 -3.914) 4.081 3.811 ( 0.000 -2.431 1.988) 3.140 3.811 ( 0.000 2.431 1.988) 3.140 3.840 ( 0.000 -2.427 -0.567) 2.492 3.840 ( 0.000 2.427 -0.567) 2.492 3.950 ( 0.000 -3.262 3.686) 4.922 3.950 ( 0.000 3.262 3.686) 4.922 4.006 ( 0.000 -3.077 -1.924) 3.629 4.006 ( 0.000 3.077 -1.924) 3.629 4.053 ( 0.000 -0.360 4.286) 4.302 4.053 ( 0.000 0.360 4.286) 4.302 4.152 ( 0.000 -0.623 -5.842) 5.875 4.152 ( 0.000 0.623 -5.842) 5.875 4.314 ( 0.000 -1.911 0.443) 1.962 4.314 ( 0.000 1.911 0.443) 1.962 4.329 ( 0.000 -0.297 -1.262) 1.296 4.329 ( 0.000 0.297 -1.262) 1.296 4.462 ( 0.000 -1.336 0.992) 1.664 4.462 ( 0.000 1.336 0.992) 1.664 4.477 ( 0.000 -0.758 -0.747) 1.064 4.477 ( 0.000 0.758 -0.747) 1.064 4.543 ( 0.000 -0.271 2.268) 2.284 4.543 ( 0.000 0.271 2.268) 2.284 4.562 ( 0.000 -0.061 0.318) 0.324 4.562 ( 0.000 0.061 0.318) 0.324 4.850 ( 0.000 -4.189 6.540) 7.767 4.850 ( 0.000 4.189 6.540) 7.767 4.957 ( 0.000 -4.780 -4.470) 6.544 4.957 ( 0.000 4.780 -4.470) 6.544 5.419 ( 0.000 -0.049 0.899) 0.900 5.419 ( 0.000 0.049 0.899) 0.900 5.441 ( 0.000 -0.029 -1.110) 1.111 5.441 ( 0.000 0.029 -1.110) 1.111 5.647 ( 0.000 -2.167 0.966) 2.372 5.647 ( 0.000 2.167 0.966) 2.372 5.677 ( 0.000 -0.176 -2.141) 2.149 5.677 ( 0.000 0.176 -2.141) 2.149 6.015 ( 0.000 -1.476 3.981) 4.246 6.015 ( 0.000 1.476 3.981) 4.246 6.044 ( 0.000 -0.619 2.391) 2.470 6.044 ( 0.000 0.619 2.391) 2.470 6.096 ( 0.000 -1.883 -2.654) 3.254 6.096 ( 0.000 1.883 -2.654) 3.254 6.113 ( 0.000 -2.177 -2.849) 3.586 6.113 ( 0.000 2.177 -2.849) 3.586 6.676 ( 0.000 -0.946 3.604) 3.726 6.676 ( 0.000 0.946 3.604) 3.726 6.761 ( 0.000 -0.701 -5.480) 5.525 6.761 ( 0.000 0.701 -5.480) 5.525 7.152 ( 0.000 -0.105 2.590) 2.592 7.152 ( 0.000 0.105 2.590) 2.592 7.192 ( 0.000 -0.822 -1.802) 1.980 7.192 ( 0.000 0.822 -1.802) 1.980 9.733 ( 0.000 -1.149 0.917) 1.470 9.733 ( 0.000 1.149 0.917) 1.470 9.773 ( 0.000 -1.324 -3.038) 3.315 9.773 ( 0.000 1.324 -3.038) 3.315 9.842 ( 0.000 -0.800 1.988) 2.143 9.842 ( 0.000 0.800 1.988) 2.143 9.890 ( 0.000 -0.715 -2.826) 2.914 9.890 ( 0.000 0.715 -2.826) 2.914 10.004 ( 0.000 -0.934 3.371) 3.498 10.004 ( 0.000 0.934 3.371) 3.498 10.063 ( 0.000 -0.336 -3.025) 3.044 10.063 ( 0.000 0.336 -3.025) 3.044 10.214 ( 0.000 -2.552 5.960) 6.483 10.214 ( 0.000 2.552 5.960) 6.483 10.310 ( 0.000 -2.518 -3.631) 4.419 10.310 ( 0.000 2.518 -3.631) 4.419 10.463 ( 0.000 -4.385 9.660) 10.608 10.463 ( 0.000 4.385 9.660) 10.608 10.580 ( 0.000 -2.145 -0.352) 2.174 10.580 ( 0.000 2.145 -0.352) 2.174 10.793 ( 0.000 -0.295 1.917) 1.940 10.793 ( 0.000 0.296 1.917) 1.940 10.856 ( 0.000 -7.215 -6.527) 9.729 10.856 ( 0.000 7.215 -6.527) 9.729 10.985 ( 0.000 -1.498 0.156) 1.506 10.985 ( 0.000 1.498 0.156) 1.506 11.047 ( 0.000 -2.365 -5.520) 6.006 11.047 ( 0.000 2.365 -5.520) 6.006 11.305 ( 0.000 -0.426 6.267) 6.282 11.305 ( 0.000 0.426 6.267) 6.282 11.423 ( 0.000 -1.045 -5.824) 5.917 11.423 ( 0.000 1.045 -5.824) 5.917 11.941 ( 0.000 -5.843 4.326) 7.270 11.941 ( 0.000 5.843 4.326) 7.270 11.977 ( 0.000 -2.056 0.117) 2.059 11.977 ( 0.000 2.056 0.117) 2.059 12.176 ( 0.000 -0.609 2.586) 2.656 12.176 ( 0.000 0.609 2.586) 2.656 12.232 ( 0.000 -2.290 -3.121) 3.871 12.232 ( 0.000 2.290 -3.121) 3.871 20.820 ( 0.000 -4.896 1.444) 5.104 20.820 ( 0.000 4.896 1.444) 5.104 20.868 ( 0.000 -5.163 -3.520) 6.249 20.868 ( 0.000 5.163 -3.520) 6.249 21.157 ( 0.000 -2.707 5.331) 5.979 21.157 ( 0.000 2.707 5.331) 5.979 21.227 ( 0.000 -5.603 -1.828) 5.894 21.227 ( 0.000 5.603 -1.828) 5.894 21.451 ( 0.000 -6.014 2.446) 6.493 21.451 ( 0.000 6.014 2.446) 6.493 21.501 ( 0.000 -3.494 -2.299) 4.182 21.501 ( 0.000 3.494 -2.299) 4.182 21.720 ( 0.000 -0.517 3.273) 3.313 21.720 ( 0.000 0.517 3.273) 3.313 21.758 ( 0.000 -0.362 -0.714) 0.801 21.758 ( 0.000 0.362 -0.714) 0.801 22.303 ( 0.000 -12.824 2.049) 12.987 22.303 ( 0.000 12.824 2.049) 12.987 22.374 ( 0.000 -11.613 -5.483) 12.842 22.374 ( 0.000 11.613 -5.483) 12.842 23.013 ( 0.000 -2.340 7.587) 7.940 23.013 ( 0.000 2.340 7.587) 7.940 23.164 ( 0.000 -1.306 -8.201) 8.304 23.164 ( 0.000 1.306 -8.201) 8.304 26.216 ( 0.000 -1.735 0.199) 1.746 26.216 ( 0.000 1.735 0.199) 1.746 26.223 ( 0.000 -1.953 -0.554) 2.031 26.223 ( 0.000 1.953 -0.554) 2.031 26.290 ( 0.000 -2.206 1.686) 2.777 26.290 ( 0.000 2.206 1.686) 2.777 26.310 ( 0.000 -2.696 -0.420) 2.728 26.310 ( 0.000 2.696 -0.420) 2.728 ======================= Grid point 62 (26/27) ======================= q-point: ( 0.20 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 5.368 -4.084 10.571) 12.539 0.993 ( 5.368 4.084 10.571) 12.539 1.140 ( 2.776 -6.121 -2.215) 7.077 1.140 ( 2.776 6.121 -2.215) 7.077 1.226 ( 0.747 -5.826 4.600) 7.460 1.226 ( 0.747 5.826 4.600) 7.460 1.330 ( -1.683 -3.455 -4.344) 5.800 1.330 ( -1.683 3.455 -4.344) 5.800 1.409 ( 2.522 -2.301 2.481) 4.220 1.409 ( 2.522 2.301 2.481) 4.220 1.513 ( 0.435 -5.917 -6.739) 8.979 1.513 ( 0.435 5.917 -6.739) 8.979 1.643 ( -1.996 -3.786 2.215) 4.820 1.643 ( -1.996 3.786 2.215) 4.820 1.699 ( -0.725 -5.224 -0.068) 5.275 1.699 ( -0.725 5.224 -0.068) 5.275 1.770 ( 2.350 -2.070 0.237) 3.140 1.770 ( 2.350 2.070 0.237) 3.140 1.809 ( 3.071 -2.096 -1.348) 3.955 1.809 ( 3.071 2.096 -1.348) 3.955 1.921 ( 2.972 -3.337 5.999) 7.481 1.921 ( 2.972 3.337 5.999) 7.481 2.018 ( 1.488 -3.128 -2.139) 4.071 2.018 ( 1.488 3.128 -2.139) 4.071 2.200 ( -2.288 -4.510 4.053) 6.481 2.200 ( -2.288 4.510 4.053) 6.481 2.246 ( -0.335 -1.015 -0.813) 1.343 2.246 ( -0.335 1.015 -0.813) 1.343 2.333 ( -2.203 -1.872 3.532) 4.564 2.333 ( -2.203 1.872 3.532) 4.564 2.396 ( 2.281 -3.777 -0.970) 4.518 2.396 ( 2.281 3.777 -0.970) 4.518 2.467 ( 1.249 -2.646 4.697) 5.534 2.467 ( 1.249 2.646 4.697) 5.534 2.547 ( 2.802 -2.518 -3.299) 5.008 2.547 ( 2.802 2.518 -3.299) 5.008 2.623 ( 1.349 -1.049 -1.511) 2.281 2.623 ( 1.349 1.049 -1.511) 2.281 2.658 ( 1.685 -3.205 -3.978) 5.379 2.658 ( 1.685 3.205 -3.978) 5.379 2.724 ( 2.789 -1.025 0.531) 3.018 2.724 ( 2.789 1.025 0.531) 3.018 2.743 ( 2.075 -1.602 -2.253) 3.456 2.743 ( 2.075 1.602 -2.253) 3.456 2.860 ( 1.652 -0.826 -0.085) 1.849 2.860 ( 1.652 0.826 -0.085) 1.849 2.914 ( 1.106 -1.330 -4.658) 4.968 2.914 ( 1.106 1.330 -4.658) 4.968 2.995 ( -1.100 -2.328 2.684) 3.719 2.995 ( -1.100 2.328 2.684) 3.719 3.043 ( 0.100 -2.459 -1.498) 2.881 3.043 ( 0.100 2.459 -1.498) 2.881 3.116 ( 1.604 -2.684 -0.775) 3.222 3.116 ( 1.604 2.684 -0.775) 3.222 3.137 ( 0.328 -3.263 -2.553) 4.156 3.137 ( 0.328 3.263 -2.553) 4.156 3.202 ( -4.736 -1.167 1.628) 5.142 3.202 ( -4.736 1.167 1.628) 5.142 3.251 ( -2.842 -0.416 -2.824) 4.028 3.251 ( -2.842 0.416 -2.824) 4.028 3.337 ( -5.212 -3.646 1.405) 6.514 3.337 ( -5.212 3.646 1.405) 6.514 3.362 ( -4.949 -1.166 -0.511) 5.110 3.362 ( -4.949 1.166 -0.511) 5.110 3.467 ( -7.195 -0.959 1.647) 7.443 3.467 ( -7.195 0.959 1.647) 7.443 3.529 ( -3.267 -2.331 -4.055) 5.706 3.529 ( -3.267 2.331 -4.055) 5.706 3.684 ( -12.003 -3.864 4.787) 13.488 3.684 ( -12.003 3.864 4.787) 13.488 3.781 ( -6.050 -3.596 -4.698) 8.462 3.781 ( -6.050 3.596 -4.698) 8.462 3.939 ( 0.748 -1.165 1.737) 2.221 3.939 ( 0.748 1.165 1.737) 2.221 3.960 ( -0.368 -1.664 -0.771) 1.870 3.960 ( -0.368 1.664 -0.771) 1.870 4.113 ( -0.866 -0.551 1.592) 1.894 4.113 ( -0.866 0.551 1.592) 1.894 4.149 ( -3.785 -0.322 -2.238) 4.409 4.149 ( -3.785 0.322 -2.238) 4.409 4.356 ( 5.894 -3.171 1.292) 6.817 4.356 ( 5.894 3.171 1.292) 6.817 4.389 ( 7.460 -3.567 -2.249) 8.569 4.389 ( 7.460 3.567 -2.249) 8.569 4.517 ( 0.960 -2.169 1.088) 2.610 4.517 ( 0.960 2.169 1.088) 2.610 4.532 ( 2.292 -2.504 -0.339) 3.411 4.532 ( 2.292 2.504 -0.339) 3.411 4.576 ( 5.014 -1.879 1.486) 5.557 4.576 ( 5.014 1.879 1.486) 5.557 4.588 ( 3.483 -0.251 0.540) 3.533 4.588 ( 3.483 0.251 0.540) 3.533 4.842 ( -0.556 -4.801 6.231) 7.886 4.842 ( -0.556 4.801 6.231) 7.886 4.939 ( -1.785 -5.785 -3.747) 7.119 4.939 ( -1.785 5.785 -3.747) 7.119 5.437 ( 1.888 -2.058 1.214) 3.045 5.437 ( 1.888 2.058 1.214) 3.045 5.464 ( 2.219 -1.193 -1.305) 2.837 5.464 ( 2.219 1.193 -1.305) 2.837 5.636 ( -1.155 -2.540 1.215) 3.043 5.636 ( -1.155 2.540 1.215) 3.043 5.674 ( -0.664 -1.208 -2.612) 2.953 5.674 ( -0.664 1.208 -2.612) 2.953 6.017 ( 0.242 -1.848 3.603) 4.056 6.017 ( 0.242 1.848 3.603) 4.056 6.051 ( 0.705 -0.639 2.227) 2.421 6.051 ( 0.705 0.639 2.227) 2.421 6.086 ( -0.853 -2.162 -2.571) 3.466 6.086 ( -0.853 2.162 -2.571) 3.466 6.111 ( -0.329 -1.081 -2.964) 3.172 6.111 ( -0.329 1.081 -2.964) 3.172 6.722 ( 4.734 -0.314 3.802) 6.080 6.722 ( 4.734 0.314 3.802) 6.080 6.806 ( 4.320 -0.890 -5.136) 6.770 6.806 ( 4.320 0.890 -5.136) 6.770 7.122 ( -3.033 -0.359 1.616) 3.455 7.122 ( -3.033 0.359 1.616) 3.455 7.147 ( -4.473 -0.477 -1.118) 4.636 7.147 ( -4.473 0.477 -1.118) 4.636 9.745 ( 1.079 -1.540 1.737) 2.560 9.745 ( 1.079 1.540 1.737) 2.560 9.791 ( 1.041 -1.602 -1.931) 2.716 9.791 ( 1.041 1.602 -1.931) 2.716 9.833 ( -0.515 -1.554 0.146) 1.644 9.833 ( -0.515 1.554 0.146) 1.644 9.875 ( -1.233 -0.617 -3.100) 3.393 9.875 ( -1.233 0.617 -3.100) 3.393 9.991 ( -0.429 -1.209 3.744) 3.957 9.991 ( -0.429 1.209 3.744) 3.957 10.059 ( 0.231 -0.156 -3.055) 3.068 10.059 ( 0.231 0.156 -3.055) 3.068 10.247 ( 1.155 -2.128 5.135) 5.677 10.247 ( 1.155 2.128 5.135) 5.677 10.312 ( -0.470 -2.201 -0.488) 2.303 10.312 ( -0.470 2.201 -0.488) 2.303 10.499 ( 4.042 -3.516 5.653) 7.788 10.499 ( 4.042 3.516 5.653) 7.788 10.579 ( 1.219 -3.237 -1.185) 3.657 10.579 ( 1.219 3.237 -1.185) 3.657 10.776 ( -1.872 -4.538 2.252) 5.400 10.776 ( -1.872 4.538 2.252) 5.400 10.830 ( -1.869 -7.388 -3.698) 8.471 10.830 ( -1.869 7.388 -3.698) 8.471 11.030 ( 3.220 -3.401 -0.572) 4.718 11.030 ( 3.220 3.401 -0.572) 4.718 11.079 ( 3.100 -2.313 -5.124) 6.420 11.079 ( 3.100 2.313 -5.124) 6.420 11.292 ( -1.224 -0.138 5.469) 5.606 11.292 ( -1.224 0.138 5.469) 5.606 11.404 ( -2.032 -0.985 -5.820) 6.243 11.404 ( -2.032 0.985 -5.820) 6.243 11.923 ( -1.192 -4.369 5.069) 6.797 11.923 ( -1.192 4.369 5.069) 6.797 11.970 ( -0.783 -1.528 -0.028) 1.717 11.970 ( -0.783 1.528 -0.028) 1.717 12.181 ( 0.244 -0.988 1.460) 1.779 12.181 ( 0.244 0.988 1.460) 1.779 12.219 ( -1.265 -2.341 -2.563) 3.695 12.219 ( -1.265 2.341 -2.563) 3.695 20.843 ( 2.509 -3.400 2.698) 5.014 20.843 ( 2.509 3.400 2.698) 5.014 20.912 ( 4.039 -3.710 -4.403) 7.033 20.912 ( 4.039 3.710 -4.403) 7.033 21.120 ( -3.644 -1.794 5.037) 6.470 21.120 ( -3.644 1.794 5.037) 6.470 21.192 ( -3.087 -4.365 -2.332) 5.833 21.192 ( -3.087 4.365 -2.332) 5.833 21.486 ( 3.030 -5.725 2.226) 6.849 21.486 ( 3.030 5.725 2.226) 6.849 21.524 ( 2.295 -3.313 -1.263) 4.223 21.524 ( 2.295 3.313 -1.263) 4.223 21.696 ( -2.303 -1.670 2.928) 4.082 21.696 ( -2.303 1.670 2.928) 4.082 21.734 ( -2.322 -0.872 -0.957) 2.658 21.734 ( -2.322 0.872 -0.957) 2.658 22.308 ( 0.548 -11.725 2.545) 12.011 22.308 ( 0.548 11.725 2.545) 12.011 22.374 ( -0.283 -9.418 -4.169) 10.303 22.374 ( -0.283 9.418 -4.169) 10.303 22.991 ( -1.559 -1.391 5.752) 6.119 22.991 ( -1.559 1.391 5.752) 6.119 23.124 ( -3.746 -2.726 -8.013) 9.256 23.124 ( -3.746 2.726 -8.013) 9.256 26.220 ( 0.352 -1.323 0.363) 1.416 26.220 ( 0.352 1.323 0.363) 1.416 26.226 ( 0.281 -1.446 -0.267) 1.497 26.226 ( 0.281 1.446 -0.267) 1.497 26.291 ( 0.127 -1.504 1.328) 2.010 26.291 ( 0.127 1.504 1.328) 2.010 26.309 ( -0.189 -2.126 -0.419) 2.175 26.309 ( -0.189 2.126 -0.419) 2.175 ======================= Grid point 64 (27/27) ======================= q-point: ( 0.40 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 5.246 -2.088 7.877) 9.692 1.099 ( 5.246 2.088 7.877) 9.692 1.176 ( -1.310 -5.191 3.120) 6.197 1.176 ( -1.310 5.191 3.120) 6.197 1.229 ( 1.375 -2.569 -2.688) 3.964 1.229 ( 1.375 2.569 -2.688) 3.964 1.281 ( -3.042 -0.777 -4.682) 5.638 1.281 ( -3.042 0.777 -4.682) 5.638 1.478 ( 4.000 -3.021 2.795) 5.739 1.478 ( 4.000 3.021 2.795) 5.739 1.529 ( 0.171 -8.359 0.280) 8.365 1.529 ( 0.171 8.359 0.280) 8.365 1.598 ( -1.077 -4.809 -2.483) 5.519 1.598 ( -1.077 4.809 -2.483) 5.519 1.647 ( -4.055 -7.787 -4.156) 9.714 1.647 ( -4.055 7.787 -4.156) 9.714 1.829 ( 2.941 -2.215 2.410) 4.401 1.829 ( 2.941 2.215 2.410) 4.401 1.860 ( 0.414 -1.954 0.231) 2.011 1.860 ( 0.414 1.954 0.231) 2.011 1.982 ( 4.993 -0.754 5.016) 7.117 1.982 ( 4.993 0.754 5.016) 7.117 2.072 ( -2.006 -2.626 -3.350) 4.706 2.072 ( -2.006 2.626 -3.350) 4.706 2.173 ( 2.852 -5.402 6.870) 9.193 2.173 ( 2.852 5.402 6.870) 9.193 2.254 ( -3.856 -2.921 4.391) 6.533 2.254 ( -3.856 2.921 4.391) 6.533 2.276 ( 3.696 -2.056 -1.645) 4.538 2.276 ( 3.696 2.056 -1.645) 4.538 2.378 ( -4.224 -3.154 -5.446) 7.579 2.378 ( -4.224 3.154 -5.446) 7.579 2.557 ( 6.652 -0.869 5.188) 8.481 2.557 ( 6.652 0.869 5.188) 8.481 2.613 ( 3.312 -2.231 -0.668) 4.049 2.613 ( 3.312 2.231 -0.668) 4.049 2.658 ( 0.243 -0.334 0.513) 0.659 2.658 ( 0.243 0.334 0.513) 0.659 2.695 ( -1.250 -1.366 -1.127) 2.168 2.695 ( -1.250 1.366 -1.127) 2.168 2.772 ( 6.013 -1.080 -0.600) 6.138 2.772 ( 6.013 1.080 -0.600) 6.138 2.816 ( 3.442 -2.366 -2.285) 4.761 2.816 ( 3.442 2.366 -2.285) 4.761 2.888 ( -0.120 -1.365 0.183) 1.383 2.888 ( -0.120 1.365 0.183) 1.383 2.915 ( -2.242 -1.328 -3.018) 3.988 2.915 ( -2.242 1.328 -3.018) 3.988 2.982 ( 0.062 -2.456 1.654) 2.962 2.982 ( 0.062 2.456 1.654) 2.962 3.031 ( -2.366 -2.882 0.159) 3.732 3.031 ( -2.366 2.882 0.159) 3.732 3.057 ( -3.174 -0.442 -2.337) 3.967 3.057 ( -3.174 0.442 -2.337) 3.967 3.096 ( -4.566 -0.863 -3.193) 5.638 3.096 ( -4.566 0.863 -3.193) 5.638 3.149 ( 0.014 -1.610 1.632) 2.292 3.149 ( 0.014 1.610 1.632) 2.292 3.178 ( -0.631 -1.737 -0.969) 2.087 3.178 ( -0.631 1.737 -0.969) 2.087 3.292 ( -0.646 -2.459 0.150) 2.547 3.292 ( -0.646 2.459 0.150) 2.547 3.303 ( -1.733 -1.956 -1.216) 2.882 3.303 ( -1.733 1.956 -1.216) 2.882 3.392 ( -0.988 -1.307 3.924) 4.252 3.392 ( -0.988 1.307 3.924) 4.252 3.455 ( -7.320 -3.887 2.693) 8.714 3.455 ( -7.320 3.887 2.693) 8.714 3.513 ( 0.712 -3.641 -4.274) 5.660 3.513 ( 0.712 3.641 -4.274) 5.660 3.614 ( -8.872 -4.732 -9.204) 13.631 3.614 ( -8.872 4.732 -9.204) 13.631 3.981 ( 2.967 -0.571 1.264) 3.275 3.981 ( 2.967 0.571 1.264) 3.275 3.994 ( 3.026 -1.552 0.127) 3.403 3.994 ( 3.026 1.552 0.127) 3.403 4.054 ( -3.505 -0.215 0.159) 3.515 4.054 ( -3.505 0.215 0.159) 3.515 4.073 ( -3.697 -1.041 -1.409) 4.091 4.073 ( -3.697 1.041 -1.409) 4.091 4.463 ( 3.166 -2.459 2.681) 4.823 4.463 ( 3.166 2.459 2.681) 4.823 4.482 ( 2.009 -0.856 1.549) 2.677 4.482 ( 2.009 0.856 1.549) 2.677 4.517 ( 0.093 -0.825 0.071) 0.833 4.517 ( 0.093 0.825 0.071) 0.833 4.545 ( -0.712 -0.720 -1.660) 1.945 4.545 ( -0.712 0.720 -1.660) 1.945 4.666 ( 3.885 -0.861 1.403) 4.220 4.666 ( 3.885 0.861 1.403) 4.220 4.677 ( 3.359 -2.218 0.444) 4.050 4.677 ( 3.359 2.218 0.444) 4.050 4.841 ( 0.937 -1.656 3.700) 4.161 4.841 ( 0.937 1.656 3.700) 4.161 4.889 ( -3.234 -4.924 -1.175) 6.007 4.889 ( -3.234 4.924 -1.175) 6.007 5.485 ( 2.726 -2.884 1.703) 4.318 5.485 ( 2.726 2.884 1.703) 4.318 5.509 ( 1.287 -1.288 -0.065) 1.822 5.509 ( 1.287 1.288 -0.065) 1.822 5.613 ( -0.335 -1.569 -0.504) 1.682 5.613 ( -0.335 1.569 -0.504) 1.682 5.643 ( -2.394 -2.212 -3.021) 4.444 5.643 ( -2.394 2.212 -3.021) 4.444 6.028 ( 0.984 -1.040 2.156) 2.588 6.028 ( 0.984 1.040 2.156) 2.588 6.051 ( -1.092 -2.305 1.051) 2.759 6.051 ( -1.092 2.305 1.051) 2.759 6.082 ( 0.848 -2.588 -1.469) 3.095 6.082 ( 0.848 2.588 -1.469) 3.095 6.100 ( -0.758 -1.180 -2.027) 2.465 6.100 ( -0.758 1.180 -2.027) 2.465 6.845 ( 7.149 -0.412 2.904) 7.727 6.845 ( 7.149 0.413 2.904) 7.727 6.901 ( 4.064 -0.456 -3.028) 5.089 6.901 ( 4.064 0.456 -3.028) 5.089 7.032 ( -5.402 -1.087 0.595) 5.542 7.032 ( -5.402 1.087 0.595) 5.542 7.049 ( -4.748 -0.593 -1.121) 4.915 7.049 ( -4.748 0.593 -1.121) 4.915 9.764 ( 0.875 -1.666 2.173) 2.875 9.764 ( 0.875 1.666 2.173) 2.875 9.785 ( -1.193 -1.702 1.411) 2.512 9.785 ( -1.193 1.702 1.411) 2.512 9.840 ( 0.978 -1.228 -3.426) 3.768 9.840 ( 0.978 1.228 -3.426) 3.768 9.857 ( -0.692 -0.033 -3.934) 3.995 9.857 ( -0.692 0.033 -3.934) 3.995 10.008 ( 2.128 -1.880 4.064) 4.957 10.008 ( 2.128 1.880 4.064) 4.957 10.054 ( -1.674 -0.902 0.196) 1.912 10.054 ( -1.674 0.902 0.196) 1.912 10.249 ( 0.895 -1.424 1.892) 2.531 10.249 ( 0.895 1.424 1.892) 2.531 10.288 ( -2.204 -2.436 -0.925) 3.413 10.288 ( -2.204 2.436 -0.925) 3.413 10.591 ( 4.894 -4.602 4.634) 8.161 10.591 ( 4.894 4.602 4.634) 8.161 10.641 ( 2.241 -1.133 -0.042) 2.512 10.641 ( 2.241 1.133 -0.042) 2.512 10.735 ( -0.719 -2.933 0.918) 3.156 10.735 ( -0.719 2.933 0.918) 3.156 10.784 ( -3.205 -5.841 -3.483) 7.518 10.784 ( -3.205 5.841 -3.483) 7.518 11.091 ( 3.016 -2.532 1.159) 4.104 11.091 ( 3.016 2.532 1.159) 4.104 11.126 ( 0.361 -0.776 -1.543) 1.764 11.126 ( 0.361 0.776 -1.543) 1.764 11.282 ( 1.332 -1.147 0.902) 1.975 11.282 ( 1.332 1.147 0.902) 1.975 11.344 ( -3.912 -1.887 -4.570) 6.305 11.344 ( -3.912 1.887 -4.570) 6.305 11.918 ( 0.900 -1.479 4.110) 4.459 11.918 ( 0.900 1.479 4.110) 4.459 11.947 ( -1.573 -0.738 1.211) 2.118 11.947 ( -1.573 0.738 1.211) 2.118 12.182 ( 0.079 -0.179 -0.400) 0.445 12.182 ( 0.079 0.179 -0.400) 0.445 12.193 ( -1.131 -1.602 -1.608) 2.536 12.193 ( -1.131 1.602 -1.608) 2.536 20.915 ( 4.608 -1.797 4.434) 6.643 20.915 ( 4.608 1.797 4.434) 6.643 20.987 ( 0.669 -1.503 -0.167) 1.653 20.987 ( 0.669 1.503 -0.167) 1.653 21.048 ( -0.686 -2.113 0.026) 2.221 21.048 ( -0.686 2.113 0.026) 2.221 21.118 ( -4.435 -2.420 -4.178) 6.556 21.118 ( -4.435 2.420 -4.178) 6.556 21.550 ( 3.292 -3.807 3.015) 5.867 21.550 ( 3.292 3.807 3.015) 5.867 21.576 ( 2.113 -1.501 1.484) 2.987 21.576 ( 2.113 1.501 1.484) 2.987 21.646 ( -1.828 -0.917 0.597) 2.131 21.646 ( -1.828 0.917 0.597) 2.131 21.676 ( -3.309 -0.714 -1.484) 3.696 21.676 ( -3.309 0.714 -1.484) 3.696 22.325 ( 1.298 -7.239 2.425) 7.744 22.325 ( 1.298 7.239 2.425) 7.744 22.356 ( -1.552 -3.161 -0.392) 3.543 22.356 ( -1.552 3.161 -0.392) 3.543 22.985 ( 1.362 -2.150 -0.099) 2.547 22.985 ( 1.362 2.150 -0.099) 2.547 23.042 ( -4.141 -3.621 -5.794) 7.989 23.042 ( -4.141 3.621 -5.794) 7.989 26.228 ( 0.384 -0.563 0.633) 0.930 26.228 ( 0.384 0.563 0.633) 0.930 26.231 ( 0.115 -0.453 0.379) 0.602 26.231 ( 0.115 0.453 0.379) 0.602 26.295 ( 0.258 -0.183 0.430) 0.534 26.295 ( 0.258 0.183 0.430) 0.534 26.302 ( -0.453 -1.088 -0.269) 1.209 26.302 ( -0.453 1.088 -0.269) 1.209 =================== 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 3/19200 10.0 119.838 107.550 125.935 0.000 0.000 0.000 3/19200 20.0 26.770 25.319 31.154 0.000 0.000 0.000 3/19200 30.0 12.287 11.236 13.889 0.000 0.000 0.000 3/19200 40.0 7.652 6.733 8.338 0.000 0.000 0.000 3/19200 50.0 5.512 4.698 5.828 0.000 0.000 0.000 3/19200 60.0 4.303 3.580 4.448 0.000 0.000 0.000 3/19200 70.0 3.531 2.886 3.591 0.000 0.000 0.000 3/19200 80.0 2.996 2.418 3.012 0.000 0.000 0.000 3/19200 90.0 2.604 2.081 2.595 0.000 0.000 0.000 3/19200 100.0 2.304 1.828 2.282 0.000 0.000 0.000 3/19200 110.0 2.068 1.632 2.039 0.000 0.000 0.000 3/19200 120.0 1.877 1.474 1.844 0.000 0.000 0.000 3/19200 130.0 1.719 1.346 1.684 0.000 0.000 0.000 3/19200 140.0 1.587 1.239 1.551 0.000 0.000 0.000 3/19200 150.0 1.474 1.148 1.438 0.000 0.000 0.000 3/19200 160.0 1.377 1.071 1.342 0.000 0.000 0.000 3/19200 170.0 1.293 1.004 1.258 0.000 0.000 0.000 3/19200 180.0 1.218 0.945 1.184 0.000 0.000 0.000 3/19200 190.0 1.152 0.893 1.119 0.000 0.000 0.000 3/19200 200.0 1.094 0.847 1.062 0.000 0.000 0.000 3/19200 210.0 1.041 0.806 1.010 0.000 0.000 0.000 3/19200 220.0 0.993 0.769 0.963 0.000 0.000 0.000 3/19200 230.0 0.950 0.735 0.920 0.000 0.000 0.000 3/19200 240.0 0.910 0.705 0.882 0.000 0.000 0.000 3/19200 250.0 0.874 0.676 0.846 0.000 0.000 0.000 3/19200 260.0 0.840 0.651 0.814 0.000 0.000 0.000 3/19200 270.0 0.809 0.627 0.784 0.000 0.000 0.000 3/19200 280.0 0.781 0.605 0.756 0.000 0.000 0.000 3/19200 290.0 0.754 0.584 0.730 0.000 0.000 0.000 3/19200 300.0 0.729 0.565 0.706 0.000 0.000 0.000 3/19200 310.0 0.706 0.547 0.683 0.000 0.000 0.000 3/19200 320.0 0.684 0.531 0.662 0.000 0.000 0.000 3/19200 330.0 0.664 0.515 0.642 0.000 0.000 0.000 3/19200 340.0 0.645 0.500 0.624 0.000 0.000 0.000 3/19200 350.0 0.627 0.486 0.606 0.000 0.000 0.000 3/19200 360.0 0.610 0.473 0.590 0.000 0.000 0.000 3/19200 370.0 0.594 0.461 0.574 0.000 0.000 0.000 3/19200 380.0 0.578 0.449 0.559 0.000 0.000 0.000 3/19200 390.0 0.564 0.438 0.545 0.000 0.000 0.000 3/19200 400.0 0.550 0.427 0.532 0.000 0.000 0.000 3/19200 410.0 0.537 0.417 0.519 0.000 0.000 0.000 3/19200 420.0 0.524 0.407 0.507 0.000 0.000 0.000 3/19200 430.0 0.512 0.398 0.495 0.000 0.000 0.000 3/19200 440.0 0.501 0.389 0.484 0.000 0.000 0.000 3/19200 450.0 0.490 0.381 0.473 0.000 0.000 0.000 3/19200 460.0 0.479 0.373 0.463 0.000 0.000 0.000 3/19200 470.0 0.469 0.365 0.454 0.000 0.000 0.000 3/19200 480.0 0.460 0.358 0.444 0.000 0.000 0.000 3/19200 490.0 0.451 0.351 0.435 0.000 0.000 0.000 3/19200 500.0 0.442 0.344 0.427 0.000 0.000 0.000 3/19200 510.0 0.433 0.337 0.419 0.000 0.000 0.000 3/19200 520.0 0.425 0.331 0.411 0.000 0.000 0.000 3/19200 530.0 0.417 0.325 0.403 0.000 0.000 0.000 3/19200 540.0 0.409 0.319 0.396 0.000 0.000 0.000 3/19200 550.0 0.402 0.313 0.389 0.000 0.000 0.000 3/19200 560.0 0.395 0.308 0.382 0.000 0.000 0.000 3/19200 570.0 0.388 0.302 0.375 0.000 0.000 0.000 3/19200 580.0 0.382 0.297 0.369 0.000 0.000 0.000 3/19200 590.0 0.375 0.292 0.363 0.000 0.000 0.000 3/19200 600.0 0.369 0.288 0.357 0.000 0.000 0.000 3/19200 610.0 0.363 0.283 0.351 0.000 0.000 0.000 3/19200 620.0 0.357 0.278 0.345 0.000 0.000 0.000 3/19200 630.0 0.352 0.274 0.340 0.000 0.000 0.000 3/19200 640.0 0.346 0.270 0.335 0.000 0.000 0.000 3/19200 650.0 0.341 0.266 0.330 0.000 0.000 0.000 3/19200 660.0 0.336 0.262 0.325 0.000 0.000 0.000 3/19200 670.0 0.331 0.258 0.320 0.000 0.000 0.000 3/19200 680.0 0.326 0.254 0.315 0.000 0.000 0.000 3/19200 690.0 0.322 0.251 0.311 0.000 0.000 0.000 3/19200 700.0 0.317 0.247 0.306 0.000 0.000 0.000 3/19200 710.0 0.313 0.244 0.302 0.000 0.000 0.000 3/19200 720.0 0.308 0.240 0.298 0.000 0.000 0.000 3/19200 730.0 0.304 0.237 0.294 0.000 0.000 0.000 3/19200 740.0 0.300 0.234 0.290 0.000 0.000 0.000 3/19200 750.0 0.296 0.231 0.286 0.000 0.000 0.000 3/19200 760.0 0.292 0.228 0.282 0.000 0.000 0.000 3/19200 770.0 0.289 0.225 0.279 0.000 0.000 0.000 3/19200 780.0 0.285 0.222 0.275 0.000 0.000 0.000 3/19200 790.0 0.281 0.219 0.272 0.000 0.000 0.000 3/19200 800.0 0.278 0.217 0.268 0.000 0.000 0.000 3/19200 810.0 0.274 0.214 0.265 0.000 0.000 0.000 3/19200 820.0 0.271 0.212 0.262 0.000 0.000 0.000 3/19200 830.0 0.268 0.209 0.259 0.000 0.000 0.000 3/19200 840.0 0.265 0.207 0.256 0.000 0.000 0.000 3/19200 850.0 0.262 0.204 0.253 0.000 0.000 0.000 3/19200 860.0 0.259 0.202 0.250 0.000 0.000 0.000 3/19200 870.0 0.256 0.200 0.247 0.000 0.000 0.000 3/19200 880.0 0.253 0.197 0.244 0.000 0.000 0.000 3/19200 890.0 0.250 0.195 0.241 0.000 0.000 0.000 3/19200 900.0 0.247 0.193 0.239 0.000 0.000 0.000 3/19200 910.0 0.245 0.191 0.236 0.000 0.000 0.000 3/19200 920.0 0.242 0.189 0.234 0.000 0.000 0.000 3/19200 930.0 0.239 0.187 0.231 0.000 0.000 0.000 3/19200 940.0 0.237 0.185 0.229 0.000 0.000 0.000 3/19200 950.0 0.234 0.183 0.226 0.000 0.000 0.000 3/19200 960.0 0.232 0.181 0.224 0.000 0.000 0.000 3/19200 970.0 0.229 0.179 0.222 0.000 0.000 0.000 3/19200 980.0 0.227 0.177 0.219 0.000 0.000 0.000 3/19200 990.0 0.225 0.176 0.217 0.000 0.000 0.000 3/19200 1000.0 0.223 0.174 0.215 0.000 0.000 0.000 3/19200 Thermal conductivity related properties were written into "kappa-m545.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:08:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|