----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:42:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.917476257240185 0.000000000000000 0.000000000000000 b -5.458738128620093 9.454811783983454 0.000000000000000 c 0.000000000000000 0.000000000000000 7.800347320000000 Atomic positions (fractional): *1 Ba 0.26274679868882 0.26274679868882 0.22673423981428 137.327 2 Ba 0.00000000000000 0.26274679868882 0.72673423981428 137.327 3 Ba 0.73725320131118 0.00000000000000 0.22673423981428 137.327 4 Ba 0.00000000000000 0.73725320131118 0.22673423981428 137.327 *5 Ba 0.33333333333333 0.66666666666667 0.48619535295136 137.327 6 Ba 0.66666666666667 0.33333333333333 0.48619535295136 137.327 7 Ba 0.73725320131118 0.73725320131118 0.72673423981428 137.327 8 Ba 0.26274679868882 0.00000000000000 0.72673423981428 137.327 9 Ba 0.33333333333333 0.66666666666667 0.98619535295136 137.327 10 Ba 0.66666666666667 0.33333333333333 0.98619535295136 137.327 *11 Re 0.39041270615201 0.39041270615201 0.78142356290553 186.207 12 Re 0.00000000000000 0.39041270615201 0.28142356290553 186.207 13 Re 0.00000000000000 0.60958729384799 0.78142356290553 186.207 14 Re 0.39041270615201 0.00000000000000 0.28142356290553 186.207 15 Re 0.60958729384799 0.60958729384799 0.28142356290553 186.207 16 Re 0.60958729384799 0.00000000000000 0.78142356290553 186.207 *17 Cl 0.00000000000000 0.00000000000000 0.93461384636486 35.453 18 Cl 0.00000000000000 0.00000000000000 0.43461384636486 35.453 *19 O 0.13171655599855 0.55317873826121 0.74043443051265 15.999 *20 O 0.38932105495746 0.25597309545328 0.92422581252996 15.999 21 O 0.86665204049582 0.61067894504254 0.92422581252996 15.999 22 O 0.13334795950418 0.38932105495746 0.42422581252996 15.999 *23 O 0.70757288678036 0.70757288678036 0.10295350043912 15.999 24 O 0.42146218226265 0.86828344400145 0.74043443051265 15.999 25 O 0.13171655599855 0.57853781773735 0.24043443051265 15.999 26 O 0.44682126173879 0.57853781773735 0.74043443051265 15.999 27 O 0.86828344400145 0.44682126173879 0.24043443051265 15.999 28 O 0.38932105495746 0.13334795950418 0.42422581252996 15.999 29 O 0.00000000000000 0.70757288678036 0.60295350043912 15.999 30 O 0.61067894504254 0.74402690454672 0.42422581252996 15.999 31 O 0.74402690454672 0.61067894504254 0.42422581252996 15.999 32 O 0.74402690454672 0.13334795950418 0.92422581252996 15.999 33 O 0.70757288678036 0.00000000000000 0.60295350043912 15.999 34 O 0.29242711321964 0.00000000000000 0.10295350043912 15.999 35 O 0.55317873826121 0.13171655599855 0.74043443051265 15.999 36 O 0.42146218226265 0.55317873826121 0.24043443051265 15.999 37 O 0.86828344400145 0.42146218226265 0.74043443051265 15.999 38 O 0.44682126173879 0.86828344400145 0.24043443051265 15.999 39 O 0.29242711321964 0.29242711321964 0.60295350043912 15.999 40 O 0.57853781773735 0.44682126173879 0.74043443051265 15.999 41 O 0.00000000000000 0.29242711321964 0.10295350043912 15.999 42 O 0.55317873826121 0.42146218226265 0.24043443051265 15.999 43 O 0.57853781773735 0.13171655599855 0.24043443051265 15.999 44 O 0.86665204049582 0.25597309545328 0.42422581252996 15.999 45 O 0.13334795950418 0.74402690454672 0.92422581252996 15.999 46 O 0.61067894504254 0.86665204049582 0.92422581252996 15.999 47 O 0.25597309545328 0.86665204049582 0.42422581252996 15.999 48 O 0.25597309545328 0.38932105495746 0.92422581252996 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.917476257240185 0.000000000000000 0.000000000000000 b -5.458738128620093 9.454811783983454 0.000000000000000 c 0.000000000000000 0.000000000000000 7.800347320000000 Atomic positions (fractional): *1 Ba 0.26274679868882 0.26274679868882 0.22673423981428 137.327 > 1 2 Ba 0.00000000000000 0.26274679868882 0.72673423981428 137.327 > 2 3 Ba 0.73725320131118 0.00000000000000 0.22673423981428 137.327 > 3 4 Ba 0.00000000000000 0.73725320131118 0.22673423981428 137.327 > 4 *5 Ba 0.33333333333333 0.66666666666667 0.48619535295136 137.327 > 5 6 Ba 0.66666666666667 0.33333333333333 0.48619535295136 137.327 > 6 7 Ba 0.73725320131118 0.73725320131118 0.72673423981428 137.327 > 7 8 Ba 0.26274679868882 0.00000000000000 0.72673423981428 137.327 > 8 9 Ba 0.33333333333333 0.66666666666667 0.98619535295136 137.327 > 9 10 Ba 0.66666666666667 0.33333333333333 0.98619535295136 137.327 > 10 *11 Re 0.39041270615201 0.39041270615201 0.78142356290553 186.207 > 11 12 Re 0.00000000000000 0.39041270615201 0.28142356290553 186.207 > 12 13 Re 0.00000000000000 0.60958729384799 0.78142356290553 186.207 > 13 14 Re 0.39041270615201 0.00000000000000 0.28142356290553 186.207 > 14 15 Re 0.60958729384799 0.60958729384799 0.28142356290553 186.207 > 15 16 Re 0.60958729384799 0.00000000000000 0.78142356290553 186.207 > 16 *17 Cl 0.00000000000000 0.00000000000000 0.93461384636486 35.453 > 17 18 Cl 0.00000000000000 0.00000000000000 0.43461384636486 35.453 > 18 *19 O 0.13171655599855 0.55317873826121 0.74043443051265 15.999 > 19 *20 O 0.38932105495746 0.25597309545328 0.92422581252996 15.999 > 20 21 O 0.86665204049582 0.61067894504254 0.92422581252996 15.999 > 21 22 O 0.13334795950418 0.38932105495746 0.42422581252996 15.999 > 22 *23 O 0.70757288678036 0.70757288678036 0.10295350043912 15.999 > 23 24 O 0.42146218226265 0.86828344400145 0.74043443051265 15.999 > 24 25 O 0.13171655599855 0.57853781773735 0.24043443051265 15.999 > 25 26 O 0.44682126173879 0.57853781773735 0.74043443051265 15.999 > 26 27 O 0.86828344400145 0.44682126173879 0.24043443051265 15.999 > 27 28 O 0.38932105495746 0.13334795950418 0.42422581252996 15.999 > 28 29 O 0.00000000000000 0.70757288678036 0.60295350043912 15.999 > 29 30 O 0.61067894504254 0.74402690454672 0.42422581252996 15.999 > 30 31 O 0.74402690454672 0.61067894504254 0.42422581252996 15.999 > 31 32 O 0.74402690454672 0.13334795950418 0.92422581252996 15.999 > 32 33 O 0.70757288678036 0.00000000000000 0.60295350043912 15.999 > 33 34 O 0.29242711321964 0.00000000000000 0.10295350043912 15.999 > 34 35 O 0.55317873826121 0.13171655599855 0.74043443051265 15.999 > 35 36 O 0.42146218226265 0.55317873826121 0.24043443051265 15.999 > 36 37 O 0.86828344400145 0.42146218226265 0.74043443051265 15.999 > 37 38 O 0.44682126173879 0.86828344400145 0.24043443051265 15.999 > 38 39 O 0.29242711321964 0.29242711321964 0.60295350043912 15.999 > 39 40 O 0.57853781773735 0.44682126173879 0.74043443051265 15.999 > 40 41 O 0.00000000000000 0.29242711321964 0.10295350043912 15.999 > 41 42 O 0.55317873826121 0.42146218226265 0.24043443051265 15.999 > 42 43 O 0.57853781773735 0.13171655599855 0.24043443051265 15.999 > 43 44 O 0.86665204049582 0.25597309545328 0.42422581252996 15.999 > 44 45 O 0.13334795950418 0.74402690454672 0.92422581252996 15.999 > 45 46 O 0.61067894504254 0.86665204049582 0.92422581252996 15.999 > 46 47 O 0.25597309545328 0.86665204049582 0.42422581252996 15.999 > 47 48 O 0.25597309545328 0.38932105495746 0.92422581252996 15.999 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.917476257240185 0.000000000000000 0.000000000000000 b -5.458738128620093 9.454811783983454 0.000000000000000 c 0.000000000000000 0.000000000000000 15.600694640000000 Atomic positions (fractional): *1 Ba 0.26274679868882 0.26274679868882 0.11336711990714 137.327 > 1 2 Ba 0.26274679868882 0.26274679868882 0.61336711990714 137.327 > 1 3 Ba 0.00000000000000 0.26274679868882 0.36336711990714 137.327 > 2 4 Ba 0.00000000000000 0.26274679868882 0.86336711990714 137.327 > 2 5 Ba 0.73725320131118 0.00000000000000 0.11336711990714 137.327 > 3 6 Ba 0.73725320131118 0.00000000000000 0.61336711990714 137.327 > 3 7 Ba 0.00000000000000 0.73725320131118 0.11336711990714 137.327 > 4 8 Ba 0.00000000000000 0.73725320131118 0.61336711990714 137.327 > 4 *9 Ba 0.33333333333333 0.66666666666667 0.24309767647568 137.327 > 5 10 Ba 0.33333333333333 0.66666666666667 0.74309767647568 137.327 > 5 11 Ba 0.66666666666667 0.33333333333333 0.24309767647568 137.327 > 6 12 Ba 0.66666666666667 0.33333333333333 0.74309767647568 137.327 > 6 13 Ba 0.73725320131118 0.73725320131118 0.36336711990714 137.327 > 7 14 Ba 0.73725320131118 0.73725320131118 0.86336711990714 137.327 > 7 15 Ba 0.26274679868882 0.00000000000000 0.36336711990714 137.327 > 8 16 Ba 0.26274679868882 0.00000000000000 0.86336711990714 137.327 > 8 17 Ba 0.33333333333333 0.66666666666667 0.49309767647568 137.327 > 9 18 Ba 0.33333333333333 0.66666666666667 0.99309767647568 137.327 > 9 19 Ba 0.66666666666667 0.33333333333333 0.49309767647568 137.327 > 10 20 Ba 0.66666666666667 0.33333333333333 0.99309767647568 137.327 > 10 *21 Re 0.39041270615201 0.39041270615201 0.39071178145277 186.207 > 11 22 Re 0.39041270615201 0.39041270615201 0.89071178145277 186.207 > 11 23 Re 0.00000000000000 0.39041270615201 0.14071178145277 186.207 > 12 24 Re 0.00000000000000 0.39041270615201 0.64071178145277 186.207 > 12 25 Re 0.00000000000000 0.60958729384799 0.39071178145277 186.207 > 13 26 Re 0.00000000000000 0.60958729384799 0.89071178145277 186.207 > 13 27 Re 0.39041270615201 0.00000000000000 0.14071178145277 186.207 > 14 28 Re 0.39041270615201 0.00000000000000 0.64071178145277 186.207 > 14 29 Re 0.60958729384799 0.60958729384799 0.14071178145277 186.207 > 15 30 Re 0.60958729384799 0.60958729384799 0.64071178145277 186.207 > 15 31 Re 0.60958729384799 0.00000000000000 0.39071178145277 186.207 > 16 32 Re 0.60958729384799 0.00000000000000 0.89071178145277 186.207 > 16 *33 Cl 0.00000000000000 0.00000000000000 0.46730692318243 35.453 > 17 34 Cl 0.00000000000000 0.00000000000000 0.96730692318243 35.453 > 17 35 Cl 0.00000000000000 0.00000000000000 0.21730692318243 35.453 > 18 36 Cl 0.00000000000000 0.00000000000000 0.71730692318243 35.453 > 18 *37 O 0.13171655599855 0.55317873826121 0.37021721525632 15.999 > 19 38 O 0.13171655599855 0.55317873826121 0.87021721525632 15.999 > 19 *39 O 0.38932105495746 0.25597309545328 0.46211290626498 15.999 > 20 40 O 0.38932105495746 0.25597309545328 0.96211290626498 15.999 > 20 41 O 0.86665204049582 0.61067894504254 0.46211290626498 15.999 > 21 42 O 0.86665204049582 0.61067894504254 0.96211290626498 15.999 > 21 43 O 0.13334795950418 0.38932105495746 0.21211290626498 15.999 > 22 44 O 0.13334795950418 0.38932105495746 0.71211290626498 15.999 > 22 *45 O 0.70757288678036 0.70757288678036 0.05147675021956 15.999 > 23 46 O 0.70757288678036 0.70757288678036 0.55147675021956 15.999 > 23 47 O 0.42146218226265 0.86828344400145 0.37021721525632 15.999 > 24 48 O 0.42146218226265 0.86828344400145 0.87021721525632 15.999 > 24 49 O 0.13171655599855 0.57853781773735 0.12021721525632 15.999 > 25 50 O 0.13171655599855 0.57853781773735 0.62021721525632 15.999 > 25 51 O 0.44682126173879 0.57853781773735 0.37021721525632 15.999 > 26 52 O 0.44682126173879 0.57853781773735 0.87021721525632 15.999 > 26 53 O 0.86828344400145 0.44682126173879 0.12021721525632 15.999 > 27 54 O 0.86828344400145 0.44682126173879 0.62021721525632 15.999 > 27 55 O 0.38932105495746 0.13334795950418 0.21211290626498 15.999 > 28 56 O 0.38932105495746 0.13334795950418 0.71211290626498 15.999 > 28 57 O 0.00000000000000 0.70757288678036 0.30147675021956 15.999 > 29 58 O 0.00000000000000 0.70757288678036 0.80147675021956 15.999 > 29 59 O 0.61067894504254 0.74402690454672 0.21211290626498 15.999 > 30 60 O 0.61067894504254 0.74402690454672 0.71211290626498 15.999 > 30 61 O 0.74402690454672 0.61067894504254 0.21211290626498 15.999 > 31 62 O 0.74402690454672 0.61067894504254 0.71211290626498 15.999 > 31 63 O 0.74402690454672 0.13334795950418 0.46211290626498 15.999 > 32 64 O 0.74402690454672 0.13334795950418 0.96211290626498 15.999 > 32 65 O 0.70757288678036 0.00000000000000 0.30147675021956 15.999 > 33 66 O 0.70757288678036 0.00000000000000 0.80147675021956 15.999 > 33 67 O 0.29242711321964 0.00000000000000 0.05147675021956 15.999 > 34 68 O 0.29242711321964 0.00000000000000 0.55147675021956 15.999 > 34 69 O 0.55317873826121 0.13171655599855 0.37021721525632 15.999 > 35 70 O 0.55317873826121 0.13171655599855 0.87021721525632 15.999 > 35 71 O 0.42146218226265 0.55317873826121 0.12021721525632 15.999 > 36 72 O 0.42146218226265 0.55317873826121 0.62021721525632 15.999 > 36 73 O 0.86828344400145 0.42146218226265 0.37021721525632 15.999 > 37 74 O 0.86828344400145 0.42146218226265 0.87021721525632 15.999 > 37 75 O 0.44682126173879 0.86828344400145 0.12021721525632 15.999 > 38 76 O 0.44682126173879 0.86828344400145 0.62021721525632 15.999 > 38 77 O 0.29242711321964 0.29242711321964 0.30147675021956 15.999 > 39 78 O 0.29242711321964 0.29242711321964 0.80147675021956 15.999 > 39 79 O 0.57853781773735 0.44682126173879 0.37021721525632 15.999 > 40 80 O 0.57853781773735 0.44682126173879 0.87021721525632 15.999 > 40 81 O 0.00000000000000 0.29242711321964 0.05147675021956 15.999 > 41 82 O 0.00000000000000 0.29242711321964 0.55147675021956 15.999 > 41 83 O 0.55317873826121 0.42146218226265 0.12021721525632 15.999 > 42 84 O 0.55317873826121 0.42146218226265 0.62021721525632 15.999 > 42 85 O 0.57853781773735 0.13171655599855 0.12021721525632 15.999 > 43 86 O 0.57853781773735 0.13171655599855 0.62021721525632 15.999 > 43 87 O 0.86665204049582 0.25597309545328 0.21211290626498 15.999 > 44 88 O 0.86665204049582 0.25597309545328 0.71211290626498 15.999 > 44 89 O 0.13334795950418 0.74402690454672 0.46211290626498 15.999 > 45 90 O 0.13334795950418 0.74402690454672 0.96211290626498 15.999 > 45 91 O 0.61067894504254 0.86665204049582 0.46211290626498 15.999 > 46 92 O 0.61067894504254 0.86665204049582 0.96211290626498 15.999 > 46 93 O 0.25597309545328 0.86665204049582 0.21211290626498 15.999 > 47 94 O 0.25597309545328 0.86665204049582 0.71211290626498 15.999 > 47 95 O 0.25597309545328 0.38932105495746 0.46211290626498 15.999 > 48 96 O 0.25597309545328 0.38932105495746 0.96211290626498 15.999 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0270769 0.0000000 0.0000000 0.0000000 4.0270769 0.0000000 0.0000000 0.0000000 3.7464072 -------------------------- Born effective charges -------------------------- 1 Ba 2.8458313 0.0605416 -0.1801731 0.0605416 2.9157387 -0.3120689 -0.0881060 -0.1526040 2.9082722 2 Ba 2.8458313 -0.0605416 0.1801731 -0.0605416 2.9157387 -0.3120689 0.0881060 -0.1526040 2.9082722 3 Ba 2.9506924 0.0000000 0.3603462 -0.0000000 2.8108776 0.0000000 0.1762120 0.0000000 2.9082722 4 Ba 2.8458313 -0.0605416 -0.1801731 -0.0605416 2.9157387 0.3120689 -0.0881060 0.1526040 2.9082722 5 Ba 2.8810748 0.2881336 0.0000000 -0.2881336 2.8810748 0.0000000 0.0000000 -0.0000000 2.8712299 6 Ba 2.8810748 -0.2881336 0.0000000 0.2881336 2.8810748 0.0000000 0.0000000 -0.0000000 2.8712299 7 Ba 2.8458313 0.0605416 0.1801731 0.0605416 2.9157387 0.3120689 0.0881060 0.1526040 2.9082722 8 Ba 2.9506924 0.0000000 -0.3603462 -0.0000000 2.8108776 0.0000000 -0.1762120 -0.0000000 2.9082722 9 Ba 2.8810748 -0.2881336 0.0000000 0.2881336 2.8810748 0.0000000 0.0000000 -0.0000000 2.8712299 10 Ba 2.8810748 0.2881336 0.0000000 -0.2881336 2.8810748 0.0000000 0.0000000 -0.0000000 2.8712299 11 Re 5.6265638 -0.7076970 -0.5379679 -0.7076970 4.8093858 -0.9317877 -0.7694302 -1.3326922 3.6523229 12 Re 5.6265638 0.7076970 0.5379679 0.7076970 4.8093858 -0.9317877 0.7694302 -1.3326922 3.6523229 13 Re 5.6265638 0.7076970 -0.5379679 0.7076970 4.8093858 0.9317877 -0.7694302 1.3326922 3.6523229 14 Re 4.4007967 -0.0000000 -1.0759357 -0.0000000 6.0351529 0.0000000 -1.5388604 -0.0000000 3.6523229 15 Re 5.6265638 -0.7076970 0.5379679 -0.7076970 4.8093858 0.9317877 0.7694302 1.3326922 3.6523229 16 Re 4.4007967 -0.0000000 1.0759357 -0.0000000 6.0351529 0.0000000 1.5388604 0.0000000 3.6523229 17 Cl -1.4823126 -0.0000000 0.0000000 -0.0000000 -1.4823126 0.0000000 0.0000000 -0.0000000 -1.3099839 18 Cl -1.4823126 -0.0000000 0.0000000 -0.0000000 -1.4823126 0.0000000 0.0000000 -0.0000000 -1.3099839 19 O -3.2584984 0.3726532 0.1721446 0.1300022 -1.4428807 -0.2726605 0.5811475 -0.4373403 -1.1443109 20 O -1.7698953 0.6997195 -0.3832899 0.6445924 -2.0528788 0.9034732 -0.3008870 0.8711924 -1.9100123 21 O -2.5642371 -0.1859790 0.9740757 -0.2411060 -1.2585371 -0.1197979 0.9049183 -0.1750205 -1.9100123 22 O -2.5642371 -0.1859790 -0.9740757 -0.2411060 -1.2585371 0.1197979 -0.9049183 0.1750205 -1.9100123 23 O -0.8547996 -0.2536057 0.4733418 -0.2536057 -1.1476383 0.8198521 0.4752509 0.8231588 -1.9294408 24 O -2.1144413 -0.7905238 -0.3222032 -1.0331749 -2.5869378 -0.0127514 -0.6693215 -0.2846183 -1.1443109 25 O -1.6791290 -0.7818472 -0.1500586 -0.5391962 -3.0222501 0.2854119 -0.0881740 0.7219586 -1.1443109 26 O -1.6791290 0.7818472 0.1500586 0.5391962 -3.0222501 0.2854119 0.0881740 0.7219586 -1.1443109 27 O -3.2584984 0.3726532 -0.1721446 0.1300022 -1.4428807 0.2726605 -0.5811475 0.4373403 -1.1443109 28 O -1.4000288 0.4310499 0.5907858 0.4861770 -2.4227453 -0.7836753 0.6040313 -0.6961720 -1.9100123 29 O -0.8547996 0.2536057 -0.4733418 0.2536057 -1.1476383 0.8198521 -0.4752509 0.8231588 -1.9294408 30 O -1.7698953 0.6997195 0.3832899 0.6445924 -2.0528788 -0.9034732 0.3008870 -0.8711924 -1.9100123 31 O -2.5642371 0.1859790 -0.9740757 0.2411060 -1.2585371 -0.1197979 -0.9049183 -0.1750205 -1.9100123 32 O -1.4000288 -0.4310499 -0.5907858 -0.4861770 -2.4227453 -0.7836753 -0.6040313 -0.6961720 -1.9100123 33 O -1.2940576 -0.0000000 0.9466837 -0.0000000 -0.7083803 0.0000000 0.9505019 0.0000000 -1.9294408 34 O -1.2940576 -0.0000000 -0.9466837 -0.0000000 -0.7083803 0.0000000 -0.9505019 -0.0000000 -1.9294408 35 O -2.1144413 0.7905238 -0.3222032 1.0331749 -2.5869378 0.0127514 -0.6693215 0.2846183 -1.1443109 36 O -3.2584984 -0.3726532 -0.1721446 -0.1300022 -1.4428807 -0.2726605 -0.5811475 -0.4373403 -1.1443109 37 O -1.6791290 -0.7818472 0.1500586 -0.5391962 -3.0222501 -0.2854119 0.0881740 -0.7219586 -1.1443109 38 O -2.1144413 0.7905238 0.3222032 1.0331749 -2.5869378 -0.0127514 0.6693215 -0.2846183 -1.1443109 39 O -0.8547996 -0.2536057 -0.4733418 -0.2536057 -1.1476383 -0.8198521 -0.4752509 -0.8231588 -1.9294408 40 O -3.2584984 -0.3726532 0.1721446 -0.1300022 -1.4428807 0.2726605 0.5811475 0.4373403 -1.1443109 41 O -0.8547996 0.2536057 0.4733418 0.2536057 -1.1476383 -0.8198521 0.4752509 -0.8231588 -1.9294408 42 O -1.6791290 0.7818472 -0.1500586 0.5391962 -3.0222501 -0.2854119 -0.0881740 -0.7219586 -1.1443109 43 O -2.1144413 -0.7905238 0.3222032 -1.0331749 -2.5869378 0.0127514 0.6693215 0.2846183 -1.1443109 44 O -1.7698953 -0.6997195 0.3832899 -0.6445924 -2.0528788 0.9034732 0.3008870 0.8711924 -1.9100123 45 O -1.7698953 -0.6997195 -0.3832899 -0.6445924 -2.0528788 -0.9034732 -0.3008870 -0.8711924 -1.9100123 46 O -1.4000288 0.4310499 -0.5907858 0.4861770 -2.4227453 0.7836753 -0.6040313 0.6961720 -1.9100123 47 O -1.4000288 -0.4310499 0.5907858 -0.4861770 -2.4227453 0.7836753 0.6040313 0.6961720 -1.9100123 48 O -2.5642371 0.1859790 0.9740757 0.2411060 -1.2585371 0.1197979 0.9049183 0.1750205 -1.9100123 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1792 Number of blocks in projector: 880 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 805 Use submatrix version of eigh solver. (1) Block: 500 / 805 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 805 / 805 (1) 295 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 756 Use submatrix version of eigh solver. (1) Block: 500 / 756 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 756 / 756 (1) 246 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 231 Use standard eigh solver. Tree of FC basis block matrices: - (1792, 1754), data: False |-- (231, 224), data: True |-- (756, 742), data: False |-- (756, 10), data: (756, 24) @ (24, 10) |-- (256, 246), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (805, 788), data: False |-- (805, 10), data: (805, 27) @ (27, 10) |-- (305, 295), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 2.346 Solver_block: 200 / 480 - Time: 2.364 Solver_block: 300 / 480 - Time: 2.364 Solver_block: 400 / 480 - Time: 2.356 Solver_block: 480 / 480 - Time: 1.910 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.393 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1792 Number of blocks in projector: 880 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 805 Use submatrix version of eigh solver. (1) Block: 500 / 805 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 805 / 805 (1) 295 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 756 Use submatrix version of eigh solver. (1) Block: 500 / 756 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 756 / 756 (1) 246 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 231 Use standard eigh solver. Tree of FC basis block matrices: - (1792, 1754), data: False |-- (231, 224), data: True |-- (756, 742), data: False |-- (756, 10), data: (756, 24) @ (24, 10) |-- (256, 246), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (805, 788), data: False |-- (805, 10), data: (805, 27) @ (27, 10) |-- (305, 295), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:43:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:43:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.917476257240185 0.000000000000000 0.000000000000000 b -5.458738128620093 9.454811783983454 0.000000000000000 c 0.000000000000000 0.000000000000000 7.800347320000000 Atomic positions (fractional): 1 Ba 0.26274679868882 0.26274679868882 0.22673423981428 137.327 2 Ba 0.00000000000000 0.26274679868882 0.72673423981428 137.327 3 Ba 0.73725320131118 0.00000000000000 0.22673423981428 137.327 4 Ba 0.00000000000000 0.73725320131118 0.22673423981428 137.327 5 Ba 0.33333333333333 0.66666666666667 0.48619535295136 137.327 6 Ba 0.66666666666667 0.33333333333333 0.48619535295136 137.327 7 Ba 0.73725320131118 0.73725320131118 0.72673423981428 137.327 8 Ba 0.26274679868882 0.00000000000000 0.72673423981428 137.327 9 Ba 0.33333333333333 0.66666666666667 0.98619535295136 137.327 10 Ba 0.66666666666667 0.33333333333333 0.98619535295136 137.327 11 Re 0.39041270615201 0.39041270615201 0.78142356290553 186.207 12 Re 0.00000000000000 0.39041270615201 0.28142356290553 186.207 13 Re 0.00000000000000 0.60958729384799 0.78142356290553 186.207 14 Re 0.39041270615201 0.00000000000000 0.28142356290553 186.207 15 Re 0.60958729384799 0.60958729384799 0.28142356290553 186.207 16 Re 0.60958729384799 0.00000000000000 0.78142356290553 186.207 17 Cl 0.00000000000000 0.00000000000000 0.93461384636486 35.453 18 Cl 0.00000000000000 0.00000000000000 0.43461384636486 35.453 19 O 0.13171655599855 0.55317873826121 0.74043443051265 15.999 20 O 0.38932105495746 0.25597309545328 0.92422581252996 15.999 21 O 0.86665204049582 0.61067894504254 0.92422581252996 15.999 22 O 0.13334795950418 0.38932105495746 0.42422581252996 15.999 23 O 0.70757288678036 0.70757288678036 0.10295350043912 15.999 24 O 0.42146218226265 0.86828344400145 0.74043443051265 15.999 25 O 0.13171655599855 0.57853781773735 0.24043443051265 15.999 26 O 0.44682126173879 0.57853781773735 0.74043443051265 15.999 27 O 0.86828344400145 0.44682126173879 0.24043443051265 15.999 28 O 0.38932105495746 0.13334795950418 0.42422581252996 15.999 29 O 0.00000000000000 0.70757288678036 0.60295350043912 15.999 30 O 0.61067894504254 0.74402690454672 0.42422581252996 15.999 31 O 0.74402690454672 0.61067894504254 0.42422581252996 15.999 32 O 0.74402690454672 0.13334795950418 0.92422581252996 15.999 33 O 0.70757288678036 0.00000000000000 0.60295350043912 15.999 34 O 0.29242711321964 0.00000000000000 0.10295350043912 15.999 35 O 0.55317873826121 0.13171655599855 0.74043443051265 15.999 36 O 0.42146218226265 0.55317873826121 0.24043443051265 15.999 37 O 0.86828344400145 0.42146218226265 0.74043443051265 15.999 38 O 0.44682126173879 0.86828344400145 0.24043443051265 15.999 39 O 0.29242711321964 0.29242711321964 0.60295350043912 15.999 40 O 0.57853781773735 0.44682126173879 0.74043443051265 15.999 41 O 0.00000000000000 0.29242711321964 0.10295350043912 15.999 42 O 0.55317873826121 0.42146218226265 0.24043443051265 15.999 43 O 0.57853781773735 0.13171655599855 0.24043443051265 15.999 44 O 0.86665204049582 0.25597309545328 0.42422581252996 15.999 45 O 0.13334795950418 0.74402690454672 0.92422581252996 15.999 46 O 0.61067894504254 0.86665204049582 0.92422581252996 15.999 47 O 0.25597309545328 0.86665204049582 0.42422581252996 15.999 48 O 0.25597309545328 0.38932105495746 0.92422581252996 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.917476257240185 0.000000000000000 0.000000000000000 b -5.458738128620093 9.454811783983454 0.000000000000000 c 0.000000000000000 0.000000000000000 15.600694640000000 Atomic positions (fractional): 1 Ba 0.26274679868882 0.26274679868882 0.11336711990714 137.327 > 1 2 Ba 0.26274679868882 0.26274679868882 0.61336711990714 137.327 > 1 3 Ba 0.00000000000000 0.26274679868882 0.36336711990714 137.327 > 3 4 Ba 0.00000000000000 0.26274679868882 0.86336711990714 137.327 > 3 5 Ba 0.73725320131118 0.00000000000000 0.11336711990714 137.327 > 5 6 Ba 0.73725320131118 0.00000000000000 0.61336711990714 137.327 > 5 7 Ba 0.00000000000000 0.73725320131118 0.11336711990714 137.327 > 7 8 Ba 0.00000000000000 0.73725320131118 0.61336711990714 137.327 > 7 9 Ba 0.33333333333333 0.66666666666667 0.24309767647568 137.327 > 9 10 Ba 0.33333333333333 0.66666666666667 0.74309767647568 137.327 > 9 11 Ba 0.66666666666667 0.33333333333333 0.24309767647568 137.327 > 11 12 Ba 0.66666666666667 0.33333333333333 0.74309767647568 137.327 > 11 13 Ba 0.73725320131118 0.73725320131118 0.36336711990714 137.327 > 13 14 Ba 0.73725320131118 0.73725320131118 0.86336711990714 137.327 > 13 15 Ba 0.26274679868882 0.00000000000000 0.36336711990714 137.327 > 15 16 Ba 0.26274679868882 0.00000000000000 0.86336711990714 137.327 > 15 17 Ba 0.33333333333333 0.66666666666667 0.49309767647568 137.327 > 17 18 Ba 0.33333333333333 0.66666666666667 0.99309767647568 137.327 > 17 19 Ba 0.66666666666667 0.33333333333333 0.49309767647568 137.327 > 19 20 Ba 0.66666666666667 0.33333333333333 0.99309767647568 137.327 > 19 21 Re 0.39041270615201 0.39041270615201 0.39071178145277 186.207 > 21 22 Re 0.39041270615201 0.39041270615201 0.89071178145277 186.207 > 21 23 Re 0.00000000000000 0.39041270615201 0.14071178145277 186.207 > 23 24 Re 0.00000000000000 0.39041270615201 0.64071178145277 186.207 > 23 25 Re 0.00000000000000 0.60958729384799 0.39071178145277 186.207 > 25 26 Re 0.00000000000000 0.60958729384799 0.89071178145277 186.207 > 25 27 Re 0.39041270615201 0.00000000000000 0.14071178145277 186.207 > 27 28 Re 0.39041270615201 0.00000000000000 0.64071178145277 186.207 > 27 29 Re 0.60958729384799 0.60958729384799 0.14071178145277 186.207 > 29 30 Re 0.60958729384799 0.60958729384799 0.64071178145277 186.207 > 29 31 Re 0.60958729384799 0.00000000000000 0.39071178145277 186.207 > 31 32 Re 0.60958729384799 0.00000000000000 0.89071178145277 186.207 > 31 33 Cl 0.00000000000000 0.00000000000000 0.46730692318243 35.453 > 33 34 Cl 0.00000000000000 0.00000000000000 0.96730692318243 35.453 > 33 35 Cl 0.00000000000000 0.00000000000000 0.21730692318243 35.453 > 35 36 Cl 0.00000000000000 0.00000000000000 0.71730692318243 35.453 > 35 37 O 0.13171655599855 0.55317873826121 0.37021721525632 15.999 > 37 38 O 0.13171655599855 0.55317873826121 0.87021721525632 15.999 > 37 39 O 0.38932105495746 0.25597309545328 0.46211290626498 15.999 > 39 40 O 0.38932105495746 0.25597309545328 0.96211290626498 15.999 > 39 41 O 0.86665204049582 0.61067894504254 0.46211290626498 15.999 > 41 42 O 0.86665204049582 0.61067894504254 0.96211290626498 15.999 > 41 43 O 0.13334795950418 0.38932105495746 0.21211290626498 15.999 > 43 44 O 0.13334795950418 0.38932105495746 0.71211290626498 15.999 > 43 45 O 0.70757288678036 0.70757288678036 0.05147675021956 15.999 > 45 46 O 0.70757288678036 0.70757288678036 0.55147675021956 15.999 > 45 47 O 0.42146218226265 0.86828344400145 0.37021721525632 15.999 > 47 48 O 0.42146218226265 0.86828344400145 0.87021721525632 15.999 > 47 49 O 0.13171655599855 0.57853781773735 0.12021721525632 15.999 > 49 50 O 0.13171655599855 0.57853781773735 0.62021721525632 15.999 > 49 51 O 0.44682126173879 0.57853781773735 0.37021721525632 15.999 > 51 52 O 0.44682126173879 0.57853781773735 0.87021721525632 15.999 > 51 53 O 0.86828344400145 0.44682126173879 0.12021721525632 15.999 > 53 54 O 0.86828344400145 0.44682126173879 0.62021721525632 15.999 > 53 55 O 0.38932105495746 0.13334795950418 0.21211290626498 15.999 > 55 56 O 0.38932105495746 0.13334795950418 0.71211290626498 15.999 > 55 57 O 0.00000000000000 0.70757288678036 0.30147675021956 15.999 > 57 58 O 0.00000000000000 0.70757288678036 0.80147675021956 15.999 > 57 59 O 0.61067894504254 0.74402690454672 0.21211290626498 15.999 > 59 60 O 0.61067894504254 0.74402690454672 0.71211290626498 15.999 > 59 61 O 0.74402690454672 0.61067894504254 0.21211290626498 15.999 > 61 62 O 0.74402690454672 0.61067894504254 0.71211290626498 15.999 > 61 63 O 0.74402690454672 0.13334795950418 0.46211290626498 15.999 > 63 64 O 0.74402690454672 0.13334795950418 0.96211290626498 15.999 > 63 65 O 0.70757288678036 0.00000000000000 0.30147675021956 15.999 > 65 66 O 0.70757288678036 0.00000000000000 0.80147675021956 15.999 > 65 67 O 0.29242711321964 0.00000000000000 0.05147675021956 15.999 > 67 68 O 0.29242711321964 0.00000000000000 0.55147675021956 15.999 > 67 69 O 0.55317873826121 0.13171655599855 0.37021721525632 15.999 > 69 70 O 0.55317873826121 0.13171655599855 0.87021721525632 15.999 > 69 71 O 0.42146218226265 0.55317873826121 0.12021721525632 15.999 > 71 72 O 0.42146218226265 0.55317873826121 0.62021721525632 15.999 > 71 73 O 0.86828344400145 0.42146218226265 0.37021721525632 15.999 > 73 74 O 0.86828344400145 0.42146218226265 0.87021721525632 15.999 > 73 75 O 0.44682126173879 0.86828344400145 0.12021721525632 15.999 > 75 76 O 0.44682126173879 0.86828344400145 0.62021721525632 15.999 > 75 77 O 0.29242711321964 0.29242711321964 0.30147675021956 15.999 > 77 78 O 0.29242711321964 0.29242711321964 0.80147675021956 15.999 > 77 79 O 0.57853781773735 0.44682126173879 0.37021721525632 15.999 > 79 80 O 0.57853781773735 0.44682126173879 0.87021721525632 15.999 > 79 81 O 0.00000000000000 0.29242711321964 0.05147675021956 15.999 > 81 82 O 0.00000000000000 0.29242711321964 0.55147675021956 15.999 > 81 83 O 0.55317873826121 0.42146218226265 0.12021721525632 15.999 > 83 84 O 0.55317873826121 0.42146218226265 0.62021721525632 15.999 > 83 85 O 0.57853781773735 0.13171655599855 0.12021721525632 15.999 > 85 86 O 0.57853781773735 0.13171655599855 0.62021721525632 15.999 > 85 87 O 0.86665204049582 0.25597309545328 0.21211290626498 15.999 > 87 88 O 0.86665204049582 0.25597309545328 0.71211290626498 15.999 > 87 89 O 0.13334795950418 0.74402690454672 0.46211290626498 15.999 > 89 90 O 0.13334795950418 0.74402690454672 0.96211290626498 15.999 > 89 91 O 0.61067894504254 0.86665204049582 0.46211290626498 15.999 > 91 92 O 0.61067894504254 0.86665204049582 0.96211290626498 15.999 > 91 93 O 0.25597309545328 0.86665204049582 0.21211290626498 15.999 > 93 94 O 0.25597309545328 0.86665204049582 0.71211290626498 15.999 > 93 95 O 0.25597309545328 0.38932105495746 0.46211290626498 15.999 > 95 96 O 0.25597309545328 0.38932105495746 0.96211290626498 15.999 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0270769 0.0000000 0.0000000 0.0000000 4.0270769 0.0000000 0.0000000 0.0000000 3.7464072 -------------------------- Born effective charges -------------------------- 1 Ba 2.8458313 0.0605416 -0.1801731 0.0605416 2.9157387 -0.3120689 -0.0881060 -0.1526040 2.9082722 2 Ba 2.8458313 -0.0605416 0.1801731 -0.0605416 2.9157387 -0.3120689 0.0881060 -0.1526040 2.9082722 3 Ba 2.9506924 0.0000000 0.3603462 -0.0000000 2.8108776 0.0000000 0.1762120 0.0000000 2.9082722 4 Ba 2.8458313 -0.0605416 -0.1801731 -0.0605416 2.9157387 0.3120689 -0.0881060 0.1526040 2.9082722 5 Ba 2.8810748 0.2881336 0.0000000 -0.2881336 2.8810748 0.0000000 0.0000000 -0.0000000 2.8712299 6 Ba 2.8810748 -0.2881336 0.0000000 0.2881336 2.8810748 0.0000000 0.0000000 -0.0000000 2.8712299 7 Ba 2.8458313 0.0605416 0.1801731 0.0605416 2.9157387 0.3120689 0.0881060 0.1526040 2.9082722 8 Ba 2.9506924 0.0000000 -0.3603462 -0.0000000 2.8108776 0.0000000 -0.1762120 -0.0000000 2.9082722 9 Ba 2.8810748 -0.2881336 0.0000000 0.2881336 2.8810748 0.0000000 0.0000000 -0.0000000 2.8712299 10 Ba 2.8810748 0.2881336 0.0000000 -0.2881336 2.8810748 0.0000000 0.0000000 -0.0000000 2.8712299 11 Re 5.6265638 -0.7076970 -0.5379679 -0.7076970 4.8093858 -0.9317877 -0.7694302 -1.3326922 3.6523229 12 Re 5.6265638 0.7076970 0.5379679 0.7076970 4.8093858 -0.9317877 0.7694302 -1.3326922 3.6523229 13 Re 5.6265638 0.7076970 -0.5379679 0.7076970 4.8093858 0.9317877 -0.7694302 1.3326922 3.6523229 14 Re 4.4007967 -0.0000000 -1.0759357 -0.0000000 6.0351529 0.0000000 -1.5388604 -0.0000000 3.6523229 15 Re 5.6265638 -0.7076970 0.5379679 -0.7076970 4.8093858 0.9317877 0.7694302 1.3326922 3.6523229 16 Re 4.4007967 -0.0000000 1.0759357 -0.0000000 6.0351529 0.0000000 1.5388604 0.0000000 3.6523229 17 Cl -1.4823126 -0.0000000 0.0000000 -0.0000000 -1.4823126 0.0000000 0.0000000 -0.0000000 -1.3099839 18 Cl -1.4823126 -0.0000000 0.0000000 -0.0000000 -1.4823126 0.0000000 0.0000000 -0.0000000 -1.3099839 19 O -3.2584984 0.3726532 0.1721446 0.1300022 -1.4428807 -0.2726605 0.5811475 -0.4373403 -1.1443109 20 O -1.7698953 0.6997195 -0.3832899 0.6445924 -2.0528788 0.9034732 -0.3008870 0.8711924 -1.9100123 21 O -2.5642371 -0.1859790 0.9740757 -0.2411060 -1.2585371 -0.1197979 0.9049183 -0.1750205 -1.9100123 22 O -2.5642371 -0.1859790 -0.9740757 -0.2411060 -1.2585371 0.1197979 -0.9049183 0.1750205 -1.9100123 23 O -0.8547996 -0.2536057 0.4733418 -0.2536057 -1.1476383 0.8198521 0.4752509 0.8231588 -1.9294408 24 O -2.1144413 -0.7905238 -0.3222032 -1.0331749 -2.5869378 -0.0127514 -0.6693215 -0.2846183 -1.1443109 25 O -1.6791290 -0.7818472 -0.1500586 -0.5391962 -3.0222501 0.2854119 -0.0881740 0.7219586 -1.1443109 26 O -1.6791290 0.7818472 0.1500586 0.5391962 -3.0222501 0.2854119 0.0881740 0.7219586 -1.1443109 27 O -3.2584984 0.3726532 -0.1721446 0.1300022 -1.4428807 0.2726605 -0.5811475 0.4373403 -1.1443109 28 O -1.4000288 0.4310499 0.5907858 0.4861770 -2.4227453 -0.7836753 0.6040313 -0.6961720 -1.9100123 29 O -0.8547996 0.2536057 -0.4733418 0.2536057 -1.1476383 0.8198521 -0.4752509 0.8231588 -1.9294408 30 O -1.7698953 0.6997195 0.3832899 0.6445924 -2.0528788 -0.9034732 0.3008870 -0.8711924 -1.9100123 31 O -2.5642371 0.1859790 -0.9740757 0.2411060 -1.2585371 -0.1197979 -0.9049183 -0.1750205 -1.9100123 32 O -1.4000288 -0.4310499 -0.5907858 -0.4861770 -2.4227453 -0.7836753 -0.6040313 -0.6961720 -1.9100123 33 O -1.2940576 -0.0000000 0.9466837 -0.0000000 -0.7083803 0.0000000 0.9505019 0.0000000 -1.9294408 34 O -1.2940576 -0.0000000 -0.9466837 -0.0000000 -0.7083803 0.0000000 -0.9505019 -0.0000000 -1.9294408 35 O -2.1144413 0.7905238 -0.3222032 1.0331749 -2.5869378 0.0127514 -0.6693215 0.2846183 -1.1443109 36 O -3.2584984 -0.3726532 -0.1721446 -0.1300022 -1.4428807 -0.2726605 -0.5811475 -0.4373403 -1.1443109 37 O -1.6791290 -0.7818472 0.1500586 -0.5391962 -3.0222501 -0.2854119 0.0881740 -0.7219586 -1.1443109 38 O -2.1144413 0.7905238 0.3222032 1.0331749 -2.5869378 -0.0127514 0.6693215 -0.2846183 -1.1443109 39 O -0.8547996 -0.2536057 -0.4733418 -0.2536057 -1.1476383 -0.8198521 -0.4752509 -0.8231588 -1.9294408 40 O -3.2584984 -0.3726532 0.1721446 -0.1300022 -1.4428807 0.2726605 0.5811475 0.4373403 -1.1443109 41 O -0.8547996 0.2536057 0.4733418 0.2536057 -1.1476383 -0.8198521 0.4752509 -0.8231588 -1.9294408 42 O -1.6791290 0.7818472 -0.1500586 0.5391962 -3.0222501 -0.2854119 -0.0881740 -0.7219586 -1.1443109 43 O -2.1144413 -0.7905238 0.3222032 -1.0331749 -2.5869378 0.0127514 0.6693215 0.2846183 -1.1443109 44 O -1.7698953 -0.6997195 0.3832899 -0.6445924 -2.0528788 0.9034732 0.3008870 0.8711924 -1.9100123 45 O -1.7698953 -0.6997195 -0.3832899 -0.6445924 -2.0528788 -0.9034732 -0.3008870 -0.8711924 -1.9100123 46 O -1.4000288 0.4310499 -0.5907858 0.4861770 -2.4227453 0.7836753 -0.6040313 0.6961720 -1.9100123 47 O -1.4000288 -0.4310499 0.5907858 -0.4861770 -2.4227453 0.7836753 0.6040313 0.6961720 -1.9100123 48 O -2.5642371 0.1859790 0.9740757 0.2411060 -1.2585371 0.1197979 0.9049183 0.1750205 -1.9100123 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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: 0.00000028 (zzz) 0.00000028 (zzz) 0.00000028 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 12:43:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:43:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.917476257240185 0.000000000000000 0.000000000000000 b -5.458738128620093 9.454811783983454 0.000000000000000 c 0.000000000000000 0.000000000000000 7.800347320000000 Atomic positions (fractional): 1 Ba 0.26274679868882 0.26274679868882 0.22673423981428 137.327 2 Ba 0.00000000000000 0.26274679868882 0.72673423981428 137.327 3 Ba 0.73725320131118 0.00000000000000 0.22673423981428 137.327 4 Ba 0.00000000000000 0.73725320131118 0.22673423981428 137.327 5 Ba 0.33333333333333 0.66666666666667 0.48619535295136 137.327 6 Ba 0.66666666666667 0.33333333333333 0.48619535295136 137.327 7 Ba 0.73725320131118 0.73725320131118 0.72673423981428 137.327 8 Ba 0.26274679868882 0.00000000000000 0.72673423981428 137.327 9 Ba 0.33333333333333 0.66666666666667 0.98619535295136 137.327 10 Ba 0.66666666666667 0.33333333333333 0.98619535295136 137.327 11 Re 0.39041270615201 0.39041270615201 0.78142356290553 186.207 12 Re 0.00000000000000 0.39041270615201 0.28142356290553 186.207 13 Re 0.00000000000000 0.60958729384799 0.78142356290553 186.207 14 Re 0.39041270615201 0.00000000000000 0.28142356290553 186.207 15 Re 0.60958729384799 0.60958729384799 0.28142356290553 186.207 16 Re 0.60958729384799 0.00000000000000 0.78142356290553 186.207 17 Cl 0.00000000000000 0.00000000000000 0.93461384636486 35.453 18 Cl 0.00000000000000 0.00000000000000 0.43461384636486 35.453 19 O 0.13171655599855 0.55317873826121 0.74043443051265 15.999 20 O 0.38932105495746 0.25597309545328 0.92422581252996 15.999 21 O 0.86665204049582 0.61067894504254 0.92422581252996 15.999 22 O 0.13334795950418 0.38932105495746 0.42422581252996 15.999 23 O 0.70757288678036 0.70757288678036 0.10295350043912 15.999 24 O 0.42146218226265 0.86828344400145 0.74043443051265 15.999 25 O 0.13171655599855 0.57853781773735 0.24043443051265 15.999 26 O 0.44682126173879 0.57853781773735 0.74043443051265 15.999 27 O 0.86828344400145 0.44682126173879 0.24043443051265 15.999 28 O 0.38932105495746 0.13334795950418 0.42422581252996 15.999 29 O 0.00000000000000 0.70757288678036 0.60295350043912 15.999 30 O 0.61067894504254 0.74402690454672 0.42422581252996 15.999 31 O 0.74402690454672 0.61067894504254 0.42422581252996 15.999 32 O 0.74402690454672 0.13334795950418 0.92422581252996 15.999 33 O 0.70757288678036 0.00000000000000 0.60295350043912 15.999 34 O 0.29242711321964 0.00000000000000 0.10295350043912 15.999 35 O 0.55317873826121 0.13171655599855 0.74043443051265 15.999 36 O 0.42146218226265 0.55317873826121 0.24043443051265 15.999 37 O 0.86828344400145 0.42146218226265 0.74043443051265 15.999 38 O 0.44682126173879 0.86828344400145 0.24043443051265 15.999 39 O 0.29242711321964 0.29242711321964 0.60295350043912 15.999 40 O 0.57853781773735 0.44682126173879 0.74043443051265 15.999 41 O 0.00000000000000 0.29242711321964 0.10295350043912 15.999 42 O 0.55317873826121 0.42146218226265 0.24043443051265 15.999 43 O 0.57853781773735 0.13171655599855 0.24043443051265 15.999 44 O 0.86665204049582 0.25597309545328 0.42422581252996 15.999 45 O 0.13334795950418 0.74402690454672 0.92422581252996 15.999 46 O 0.61067894504254 0.86665204049582 0.92422581252996 15.999 47 O 0.25597309545328 0.86665204049582 0.42422581252996 15.999 48 O 0.25597309545328 0.38932105495746 0.92422581252996 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.917476257240185 0.000000000000000 0.000000000000000 b -5.458738128620093 9.454811783983454 0.000000000000000 c 0.000000000000000 0.000000000000000 15.600694640000000 Atomic positions (fractional): 1 Ba 0.26274679868882 0.26274679868882 0.11336711990714 137.327 > 1 2 Ba 0.26274679868882 0.26274679868882 0.61336711990714 137.327 > 1 3 Ba 0.00000000000000 0.26274679868882 0.36336711990714 137.327 > 3 4 Ba 0.00000000000000 0.26274679868882 0.86336711990714 137.327 > 3 5 Ba 0.73725320131118 0.00000000000000 0.11336711990714 137.327 > 5 6 Ba 0.73725320131118 0.00000000000000 0.61336711990714 137.327 > 5 7 Ba 0.00000000000000 0.73725320131118 0.11336711990714 137.327 > 7 8 Ba 0.00000000000000 0.73725320131118 0.61336711990714 137.327 > 7 9 Ba 0.33333333333333 0.66666666666667 0.24309767647568 137.327 > 9 10 Ba 0.33333333333333 0.66666666666667 0.74309767647568 137.327 > 9 11 Ba 0.66666666666667 0.33333333333333 0.24309767647568 137.327 > 11 12 Ba 0.66666666666667 0.33333333333333 0.74309767647568 137.327 > 11 13 Ba 0.73725320131118 0.73725320131118 0.36336711990714 137.327 > 13 14 Ba 0.73725320131118 0.73725320131118 0.86336711990714 137.327 > 13 15 Ba 0.26274679868882 0.00000000000000 0.36336711990714 137.327 > 15 16 Ba 0.26274679868882 0.00000000000000 0.86336711990714 137.327 > 15 17 Ba 0.33333333333333 0.66666666666667 0.49309767647568 137.327 > 17 18 Ba 0.33333333333333 0.66666666666667 0.99309767647568 137.327 > 17 19 Ba 0.66666666666667 0.33333333333333 0.49309767647568 137.327 > 19 20 Ba 0.66666666666667 0.33333333333333 0.99309767647568 137.327 > 19 21 Re 0.39041270615201 0.39041270615201 0.39071178145277 186.207 > 21 22 Re 0.39041270615201 0.39041270615201 0.89071178145277 186.207 > 21 23 Re 0.00000000000000 0.39041270615201 0.14071178145277 186.207 > 23 24 Re 0.00000000000000 0.39041270615201 0.64071178145277 186.207 > 23 25 Re 0.00000000000000 0.60958729384799 0.39071178145277 186.207 > 25 26 Re 0.00000000000000 0.60958729384799 0.89071178145277 186.207 > 25 27 Re 0.39041270615201 0.00000000000000 0.14071178145277 186.207 > 27 28 Re 0.39041270615201 0.00000000000000 0.64071178145277 186.207 > 27 29 Re 0.60958729384799 0.60958729384799 0.14071178145277 186.207 > 29 30 Re 0.60958729384799 0.60958729384799 0.64071178145277 186.207 > 29 31 Re 0.60958729384799 0.00000000000000 0.39071178145277 186.207 > 31 32 Re 0.60958729384799 0.00000000000000 0.89071178145277 186.207 > 31 33 Cl 0.00000000000000 0.00000000000000 0.46730692318243 35.453 > 33 34 Cl 0.00000000000000 0.00000000000000 0.96730692318243 35.453 > 33 35 Cl 0.00000000000000 0.00000000000000 0.21730692318243 35.453 > 35 36 Cl 0.00000000000000 0.00000000000000 0.71730692318243 35.453 > 35 37 O 0.13171655599855 0.55317873826121 0.37021721525632 15.999 > 37 38 O 0.13171655599855 0.55317873826121 0.87021721525632 15.999 > 37 39 O 0.38932105495746 0.25597309545328 0.46211290626498 15.999 > 39 40 O 0.38932105495746 0.25597309545328 0.96211290626498 15.999 > 39 41 O 0.86665204049582 0.61067894504254 0.46211290626498 15.999 > 41 42 O 0.86665204049582 0.61067894504254 0.96211290626498 15.999 > 41 43 O 0.13334795950418 0.38932105495746 0.21211290626498 15.999 > 43 44 O 0.13334795950418 0.38932105495746 0.71211290626498 15.999 > 43 45 O 0.70757288678036 0.70757288678036 0.05147675021956 15.999 > 45 46 O 0.70757288678036 0.70757288678036 0.55147675021956 15.999 > 45 47 O 0.42146218226265 0.86828344400145 0.37021721525632 15.999 > 47 48 O 0.42146218226265 0.86828344400145 0.87021721525632 15.999 > 47 49 O 0.13171655599855 0.57853781773735 0.12021721525632 15.999 > 49 50 O 0.13171655599855 0.57853781773735 0.62021721525632 15.999 > 49 51 O 0.44682126173879 0.57853781773735 0.37021721525632 15.999 > 51 52 O 0.44682126173879 0.57853781773735 0.87021721525632 15.999 > 51 53 O 0.86828344400145 0.44682126173879 0.12021721525632 15.999 > 53 54 O 0.86828344400145 0.44682126173879 0.62021721525632 15.999 > 53 55 O 0.38932105495746 0.13334795950418 0.21211290626498 15.999 > 55 56 O 0.38932105495746 0.13334795950418 0.71211290626498 15.999 > 55 57 O 0.00000000000000 0.70757288678036 0.30147675021956 15.999 > 57 58 O 0.00000000000000 0.70757288678036 0.80147675021956 15.999 > 57 59 O 0.61067894504254 0.74402690454672 0.21211290626498 15.999 > 59 60 O 0.61067894504254 0.74402690454672 0.71211290626498 15.999 > 59 61 O 0.74402690454672 0.61067894504254 0.21211290626498 15.999 > 61 62 O 0.74402690454672 0.61067894504254 0.71211290626498 15.999 > 61 63 O 0.74402690454672 0.13334795950418 0.46211290626498 15.999 > 63 64 O 0.74402690454672 0.13334795950418 0.96211290626498 15.999 > 63 65 O 0.70757288678036 0.00000000000000 0.30147675021956 15.999 > 65 66 O 0.70757288678036 0.00000000000000 0.80147675021956 15.999 > 65 67 O 0.29242711321964 0.00000000000000 0.05147675021956 15.999 > 67 68 O 0.29242711321964 0.00000000000000 0.55147675021956 15.999 > 67 69 O 0.55317873826121 0.13171655599855 0.37021721525632 15.999 > 69 70 O 0.55317873826121 0.13171655599855 0.87021721525632 15.999 > 69 71 O 0.42146218226265 0.55317873826121 0.12021721525632 15.999 > 71 72 O 0.42146218226265 0.55317873826121 0.62021721525632 15.999 > 71 73 O 0.86828344400145 0.42146218226265 0.37021721525632 15.999 > 73 74 O 0.86828344400145 0.42146218226265 0.87021721525632 15.999 > 73 75 O 0.44682126173879 0.86828344400145 0.12021721525632 15.999 > 75 76 O 0.44682126173879 0.86828344400145 0.62021721525632 15.999 > 75 77 O 0.29242711321964 0.29242711321964 0.30147675021956 15.999 > 77 78 O 0.29242711321964 0.29242711321964 0.80147675021956 15.999 > 77 79 O 0.57853781773735 0.44682126173879 0.37021721525632 15.999 > 79 80 O 0.57853781773735 0.44682126173879 0.87021721525632 15.999 > 79 81 O 0.00000000000000 0.29242711321964 0.05147675021956 15.999 > 81 82 O 0.00000000000000 0.29242711321964 0.55147675021956 15.999 > 81 83 O 0.55317873826121 0.42146218226265 0.12021721525632 15.999 > 83 84 O 0.55317873826121 0.42146218226265 0.62021721525632 15.999 > 83 85 O 0.57853781773735 0.13171655599855 0.12021721525632 15.999 > 85 86 O 0.57853781773735 0.13171655599855 0.62021721525632 15.999 > 85 87 O 0.86665204049582 0.25597309545328 0.21211290626498 15.999 > 87 88 O 0.86665204049582 0.25597309545328 0.71211290626498 15.999 > 87 89 O 0.13334795950418 0.74402690454672 0.46211290626498 15.999 > 89 90 O 0.13334795950418 0.74402690454672 0.96211290626498 15.999 > 89 91 O 0.61067894504254 0.86665204049582 0.46211290626498 15.999 > 91 92 O 0.61067894504254 0.86665204049582 0.96211290626498 15.999 > 91 93 O 0.25597309545328 0.86665204049582 0.21211290626498 15.999 > 93 94 O 0.25597309545328 0.86665204049582 0.71211290626498 15.999 > 93 95 O 0.25597309545328 0.38932105495746 0.46211290626498 15.999 > 95 96 O 0.25597309545328 0.38932105495746 0.96211290626498 15.999 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0270769 0.0000000 0.0000000 0.0000000 4.0270769 0.0000000 0.0000000 0.0000000 3.7464072 -------------------------- Born effective charges -------------------------- 1 Ba 2.8458313 0.0605416 -0.1801731 0.0605416 2.9157387 -0.3120689 -0.0881060 -0.1526040 2.9082722 2 Ba 2.8458313 -0.0605416 0.1801731 -0.0605416 2.9157387 -0.3120689 0.0881060 -0.1526040 2.9082722 3 Ba 2.9506924 0.0000000 0.3603462 -0.0000000 2.8108776 0.0000000 0.1762120 0.0000000 2.9082722 4 Ba 2.8458313 -0.0605416 -0.1801731 -0.0605416 2.9157387 0.3120689 -0.0881060 0.1526040 2.9082722 5 Ba 2.8810748 0.2881336 0.0000000 -0.2881336 2.8810748 0.0000000 0.0000000 -0.0000000 2.8712299 6 Ba 2.8810748 -0.2881336 0.0000000 0.2881336 2.8810748 0.0000000 0.0000000 -0.0000000 2.8712299 7 Ba 2.8458313 0.0605416 0.1801731 0.0605416 2.9157387 0.3120689 0.0881060 0.1526040 2.9082722 8 Ba 2.9506924 0.0000000 -0.3603462 -0.0000000 2.8108776 0.0000000 -0.1762120 -0.0000000 2.9082722 9 Ba 2.8810748 -0.2881336 0.0000000 0.2881336 2.8810748 0.0000000 0.0000000 -0.0000000 2.8712299 10 Ba 2.8810748 0.2881336 0.0000000 -0.2881336 2.8810748 0.0000000 0.0000000 -0.0000000 2.8712299 11 Re 5.6265638 -0.7076970 -0.5379679 -0.7076970 4.8093858 -0.9317877 -0.7694302 -1.3326922 3.6523229 12 Re 5.6265638 0.7076970 0.5379679 0.7076970 4.8093858 -0.9317877 0.7694302 -1.3326922 3.6523229 13 Re 5.6265638 0.7076970 -0.5379679 0.7076970 4.8093858 0.9317877 -0.7694302 1.3326922 3.6523229 14 Re 4.4007967 -0.0000000 -1.0759357 -0.0000000 6.0351529 0.0000000 -1.5388604 -0.0000000 3.6523229 15 Re 5.6265638 -0.7076970 0.5379679 -0.7076970 4.8093858 0.9317877 0.7694302 1.3326922 3.6523229 16 Re 4.4007967 -0.0000000 1.0759357 -0.0000000 6.0351529 0.0000000 1.5388604 0.0000000 3.6523229 17 Cl -1.4823126 -0.0000000 0.0000000 -0.0000000 -1.4823126 0.0000000 0.0000000 -0.0000000 -1.3099839 18 Cl -1.4823126 -0.0000000 0.0000000 -0.0000000 -1.4823126 0.0000000 0.0000000 -0.0000000 -1.3099839 19 O -3.2584984 0.3726532 0.1721446 0.1300022 -1.4428807 -0.2726605 0.5811475 -0.4373403 -1.1443109 20 O -1.7698953 0.6997195 -0.3832899 0.6445924 -2.0528788 0.9034732 -0.3008870 0.8711924 -1.9100123 21 O -2.5642371 -0.1859790 0.9740757 -0.2411060 -1.2585371 -0.1197979 0.9049183 -0.1750205 -1.9100123 22 O -2.5642371 -0.1859790 -0.9740757 -0.2411060 -1.2585371 0.1197979 -0.9049183 0.1750205 -1.9100123 23 O -0.8547996 -0.2536057 0.4733418 -0.2536057 -1.1476383 0.8198521 0.4752509 0.8231588 -1.9294408 24 O -2.1144413 -0.7905238 -0.3222032 -1.0331749 -2.5869378 -0.0127514 -0.6693215 -0.2846183 -1.1443109 25 O -1.6791290 -0.7818472 -0.1500586 -0.5391962 -3.0222501 0.2854119 -0.0881740 0.7219586 -1.1443109 26 O -1.6791290 0.7818472 0.1500586 0.5391962 -3.0222501 0.2854119 0.0881740 0.7219586 -1.1443109 27 O -3.2584984 0.3726532 -0.1721446 0.1300022 -1.4428807 0.2726605 -0.5811475 0.4373403 -1.1443109 28 O -1.4000288 0.4310499 0.5907858 0.4861770 -2.4227453 -0.7836753 0.6040313 -0.6961720 -1.9100123 29 O -0.8547996 0.2536057 -0.4733418 0.2536057 -1.1476383 0.8198521 -0.4752509 0.8231588 -1.9294408 30 O -1.7698953 0.6997195 0.3832899 0.6445924 -2.0528788 -0.9034732 0.3008870 -0.8711924 -1.9100123 31 O -2.5642371 0.1859790 -0.9740757 0.2411060 -1.2585371 -0.1197979 -0.9049183 -0.1750205 -1.9100123 32 O -1.4000288 -0.4310499 -0.5907858 -0.4861770 -2.4227453 -0.7836753 -0.6040313 -0.6961720 -1.9100123 33 O -1.2940576 -0.0000000 0.9466837 -0.0000000 -0.7083803 0.0000000 0.9505019 0.0000000 -1.9294408 34 O -1.2940576 -0.0000000 -0.9466837 -0.0000000 -0.7083803 0.0000000 -0.9505019 -0.0000000 -1.9294408 35 O -2.1144413 0.7905238 -0.3222032 1.0331749 -2.5869378 0.0127514 -0.6693215 0.2846183 -1.1443109 36 O -3.2584984 -0.3726532 -0.1721446 -0.1300022 -1.4428807 -0.2726605 -0.5811475 -0.4373403 -1.1443109 37 O -1.6791290 -0.7818472 0.1500586 -0.5391962 -3.0222501 -0.2854119 0.0881740 -0.7219586 -1.1443109 38 O -2.1144413 0.7905238 0.3222032 1.0331749 -2.5869378 -0.0127514 0.6693215 -0.2846183 -1.1443109 39 O -0.8547996 -0.2536057 -0.4733418 -0.2536057 -1.1476383 -0.8198521 -0.4752509 -0.8231588 -1.9294408 40 O -3.2584984 -0.3726532 0.1721446 -0.1300022 -1.4428807 0.2726605 0.5811475 0.4373403 -1.1443109 41 O -0.8547996 0.2536057 0.4733418 0.2536057 -1.1476383 -0.8198521 0.4752509 -0.8231588 -1.9294408 42 O -1.6791290 0.7818472 -0.1500586 0.5391962 -3.0222501 -0.2854119 -0.0881740 -0.7219586 -1.1443109 43 O -2.1144413 -0.7905238 0.3222032 -1.0331749 -2.5869378 0.0127514 0.6693215 0.2846183 -1.1443109 44 O -1.7698953 -0.6997195 0.3832899 -0.6445924 -2.0528788 0.9034732 0.3008870 0.8711924 -1.9100123 45 O -1.7698953 -0.6997195 -0.3832899 -0.6445924 -2.0528788 -0.9034732 -0.3008870 -0.8711924 -1.9100123 46 O -1.4000288 0.4310499 -0.5907858 0.4861770 -2.4227453 0.7836753 -0.6040313 0.6961720 -1.9100123 47 O -1.4000288 -0.4310499 0.5907858 -0.4861770 -2.4227453 0.7836753 0.6040313 0.6961720 -1.9100123 48 O -2.5642371 0.1859790 0.9740757 0.2411060 -1.2585371 0.1197979 0.9049183 0.1750205 -1.9100123 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000028 (zzz) 0.00000028 (zzz) 0.00000028 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.45, Number of G-points: 295, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.234 ( 0.000 0.000 -0.000) 0.000 1.234 ( -0.000 0.000 -0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.587 ( -0.000 -0.000 0.000) 0.000 1.587 ( -0.000 0.000 -0.000) 0.000 1.769 ( -0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 -0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 -0.000) 0.000 1.972 ( 0.000 -0.000 0.000) 0.000 1.972 ( 0.000 -0.000 -0.000) 0.000 2.031 ( 0.000 -0.000 0.000) 0.000 2.031 ( -0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 -0.000 -0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.174 ( -0.000 0.000 0.000) 0.000 2.287 ( -0.000 0.000 -0.000) 0.000 2.436 ( -0.000 0.000 -0.000) 0.000 2.436 ( -0.000 -0.000 0.000) 0.000 2.613 ( -0.000 -0.000 -0.000) 0.000 2.658 ( -0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 -0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 -0.000 0.000) 0.000 3.199 ( 0.000 -0.000 -0.000) 0.000 3.271 ( -0.000 0.000 -0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.378 ( -0.000 -0.000 -0.000) 0.000 3.431 ( -0.000 0.000 -0.000) 0.000 3.446 ( -0.000 0.000 -0.000) 0.000 3.486 ( -0.000 0.000 -0.000) 0.000 3.579 ( 0.000 -0.000 0.000) 0.000 3.579 ( 0.000 -0.000 0.000) 0.000 3.625 ( 0.000 0.000 -0.000) 0.000 3.686 ( 0.000 0.000 0.000) 0.000 3.686 ( -0.000 -0.000 -0.000) 0.000 3.785 ( -0.000 0.000 0.000) 0.000 3.785 ( -0.000 -0.000 0.000) 0.000 3.844 ( 0.000 -0.000 0.000) 0.000 3.844 ( -0.000 0.000 0.000) 0.000 4.225 ( 0.000 -0.000 -0.000) 0.000 4.248 ( -0.000 -0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 -0.000 -0.000) 0.000 4.444 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 -0.000 0.000) 0.000 4.641 ( 0.000 -0.000 0.000) 0.000 4.641 ( 0.000 -0.000 0.000) 0.000 4.837 ( -0.000 0.000 0.000) 0.000 5.108 ( 0.000 0.000 0.000) 0.000 5.108 ( 0.000 -0.000 0.000) 0.000 5.170 ( -0.000 -0.000 -0.000) 0.000 5.170 ( 0.000 0.000 0.000) 0.000 5.246 ( 0.000 0.000 -0.000) 0.000 5.246 ( 0.000 -0.000 0.000) 0.000 5.439 ( -0.000 0.000 0.000) 0.000 5.439 ( 0.000 0.000 -0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000 5.605 ( -0.000 -0.000 -0.000) 0.000 5.894 ( 0.000 -0.000 0.000) 0.000 6.359 ( -0.000 0.000 0.000) 0.000 6.359 ( 0.000 0.000 -0.000) 0.000 6.397 ( -0.000 -0.000 -0.000) 0.000 6.437 ( 0.000 -0.000 -0.000) 0.000 6.513 ( 0.000 0.000 0.000) 0.000 6.513 ( 0.000 -0.000 0.000) 0.000 9.741 ( 0.000 0.000 0.000) 0.000 9.741 ( -0.000 0.000 0.000) 0.000 9.781 ( 0.000 0.000 0.000) 0.000 9.781 ( 0.000 0.000 0.000) 0.000 9.865 ( 0.000 0.000 0.000) 0.000 9.892 ( 0.000 -0.000 0.000) 0.000 9.943 ( 0.000 -0.000 0.000) 0.000 9.943 ( -0.000 -0.000 0.000) 0.000 10.112 ( 0.000 -0.000 0.000) 0.000 10.205 ( -0.000 0.000 0.000) 0.000 10.205 ( 0.000 0.000 0.000) 0.000 10.240 ( 0.000 0.000 0.000) 0.000 10.343 ( 0.000 0.000 -0.000) 0.000 10.557 ( 0.000 0.000 -0.000) 0.000 10.557 ( 0.000 0.000 0.000) 0.000 10.912 ( -0.000 0.000 -0.000) 0.000 10.912 ( -0.000 -0.000 0.000) 0.000 11.121 ( -0.000 0.000 -0.000) 0.000 11.121 ( 0.000 0.000 0.000) 0.000 11.197 ( 0.000 -0.000 -0.000) 0.000 11.204 ( 0.000 -0.000 0.000) 0.000 11.204 ( 0.000 -0.000 0.000) 0.000 11.423 ( 0.000 -0.000 0.000) 0.000 11.495 ( 0.000 -0.000 0.000) 0.000 11.495 ( 0.000 0.000 0.000) 0.000 12.064 ( 0.000 -0.000 0.000) 0.000 12.213 ( 0.000 -0.000 -0.000) 0.000 12.213 ( 0.000 0.000 0.000) 0.000 12.286 ( -0.000 0.000 0.000) 0.000 12.533 ( 0.000 0.000 -0.000) 0.000 15.442 ( 0.000 -0.000 0.000) 0.000 15.442 ( 0.000 0.000 0.000) 0.000 15.576 ( 0.000 0.000 0.000) 0.000 15.604 ( 0.000 0.000 0.000) 0.000 15.604 ( 0.000 -0.000 0.000) 0.000 15.741 ( 0.000 0.000 0.000) 0.000 19.246 ( 0.000 -0.000 0.000) 0.000 19.246 ( 0.000 -0.000 -0.000) 0.000 19.406 ( -0.000 -0.000 -0.000) 0.000 19.584 ( -0.000 -0.000 -0.000) 0.000 19.584 ( 0.000 0.000 -0.000) 0.000 19.620 ( -0.000 0.000 0.000) 0.000 20.498 ( -0.000 -0.000 0.000) 0.000 20.498 ( 0.000 0.000 0.000) 0.000 20.778 ( 0.000 -0.000 -0.000) 0.000 20.796 ( 0.000 -0.000 -0.000) 0.000 20.796 ( 0.000 0.000 -0.000) 0.000 20.931 ( -0.000 0.000 0.000) 0.000 20.931 ( 0.000 0.000 0.000) 0.000 21.089 ( 0.000 -0.000 0.000) 0.000 21.172 ( 0.000 -0.000 -0.000) 0.000 21.979 ( 0.000 -0.000 0.000) 0.000 21.979 ( 0.000 0.000 -0.000) 0.000 22.938 ( -0.000 -0.000 -0.000) 0.000 24.360 ( 0.000 0.000 0.000) 0.000 24.381 ( -0.000 0.000 -0.000) 0.000 24.381 ( 0.000 0.000 0.000) 0.000 24.593 ( -0.000 0.000 -0.000) 0.000 24.593 ( -0.000 0.000 -0.000) 0.000 24.662 ( 0.000 -0.000 0.000) 0.000 27.418 ( 0.000 0.000 -0.000) 0.000 27.418 ( 0.000 0.000 0.000) 0.000 27.450 ( 0.000 0.000 -0.000) 0.000 27.450 ( 0.000 0.000 -0.000) 0.000 27.464 ( -0.000 0.000 -0.000) 0.000 27.493 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 15.637 9.028 0.000) 18.056 0.459 ( 18.137 10.472 0.000) 20.943 0.794 ( 28.673 16.554 0.000) 33.108 1.227 ( -1.046 -0.604 0.000) 1.208 1.270 ( 2.490 1.438 0.000) 2.875 1.498 ( -0.543 -0.313 0.000) 0.626 1.542 ( -8.427 -4.865 0.000) 9.730 1.591 ( -4.651 -2.685 0.000) 5.371 1.676 ( 4.027 2.325 0.000) 4.650 1.764 ( -3.883 -2.242 0.000) 4.484 1.806 ( -4.168 -2.406 0.000) 4.813 1.865 ( 0.120 0.069 0.000) 0.138 1.940 ( -2.110 -1.218 0.000) 2.436 2.015 ( 1.169 0.675 0.000) 1.350 2.057 ( -4.741 -2.737 0.000) 5.474 2.102 ( -0.097 -0.056 0.000) 0.112 2.137 ( 2.492 1.439 0.000) 2.878 2.145 ( 4.844 2.797 0.000) 5.593 2.171 ( 4.718 2.724 0.000) 5.447 2.209 ( 5.505 3.179 0.000) 6.357 2.252 ( 5.360 3.095 0.000) 6.190 2.277 ( 3.646 2.105 0.000) 4.210 2.316 ( 2.454 1.417 0.000) 2.834 2.422 ( -1.156 -0.667 0.000) 1.335 2.452 ( 0.993 0.573 0.000) 1.147 2.608 ( -1.886 -1.089 0.000) 2.178 2.609 ( -0.326 -0.188 0.000) 0.376 2.649 ( -1.392 -0.804 0.000) 1.608 2.723 ( -2.833 -1.635 0.000) 3.271 2.772 ( -1.474 -0.851 0.000) 1.702 2.807 ( -0.095 -0.055 0.000) 0.109 2.919 ( -2.500 -1.443 0.000) 2.886 2.998 ( 3.030 1.750 0.000) 3.499 3.120 ( -7.598 -4.386 0.000) 8.773 3.156 ( -1.651 -0.953 0.000) 1.907 3.183 ( 0.423 0.244 0.000) 0.489 3.190 ( -1.224 -0.707 0.000) 1.414 3.358 ( -7.096 -4.097 0.000) 8.194 3.375 ( -1.453 -0.839 0.000) 1.678 3.379 ( -2.181 -1.259 0.000) 2.518 3.420 ( -0.988 -0.571 0.000) 1.141 3.421 ( -2.272 -1.312 0.000) 2.623 3.539 ( 2.412 1.393 0.000) 2.785 3.559 ( 0.317 0.183 0.000) 0.367 3.610 ( 1.445 0.834 0.000) 1.669 3.656 ( -0.009 -0.005 0.000) 0.010 3.678 ( -0.080 -0.046 0.000) 0.092 3.723 ( 1.646 0.950 0.000) 1.901 3.772 ( -0.261 -0.150 0.000) 0.301 3.827 ( -1.073 -0.620 0.000) 1.239 3.865 ( 1.200 0.693 0.000) 1.386 4.117 ( -4.920 -2.841 0.000) 5.682 4.129 ( -4.000 -2.310 0.000) 4.619 4.252 ( -0.297 -0.171 0.000) 0.342 4.270 ( -2.452 -1.416 0.000) 2.831 4.336 ( 3.927 2.267 0.000) 4.535 4.393 ( -0.229 -0.132 0.000) 0.265 4.536 ( -1.138 -0.657 0.000) 1.314 4.664 ( -1.018 -0.588 0.000) 1.176 4.779 ( 7.554 4.361 0.000) 8.723 4.855 ( 3.512 2.028 0.000) 4.055 5.071 ( -2.000 -1.155 0.000) 2.309 5.106 ( -0.372 -0.215 0.000) 0.429 5.216 ( 3.107 1.794 0.000) 3.588 5.284 ( 2.458 1.419 0.000) 2.838 5.323 ( 4.597 2.654 0.000) 5.308 5.389 ( -2.970 -1.715 0.000) 3.430 5.420 ( -1.437 -0.829 0.000) 1.659 5.434 ( -0.921 -0.532 0.000) 1.064 5.488 ( 0.083 0.048 0.000) 0.096 5.648 ( 3.120 1.801 0.000) 3.603 5.882 ( -1.154 -0.667 0.000) 1.333 6.334 ( -1.906 -1.100 0.000) 2.201 6.359 ( -0.006 -0.003 0.000) 0.007 6.385 ( -2.458 -1.419 0.000) 2.838 6.402 ( 0.279 0.161 0.000) 0.322 6.557 ( -0.278 -0.160 0.000) 0.321 6.562 ( 2.318 1.338 0.000) 2.676 9.744 ( 0.188 0.109 0.000) 0.217 9.749 ( 0.648 0.374 0.000) 0.748 9.796 ( 1.076 0.621 0.000) 1.243 9.808 ( 0.986 0.569 0.000) 1.138 9.848 ( -1.125 -0.649 0.000) 1.299 9.905 ( 1.013 0.585 0.000) 1.170 9.939 ( -0.221 -0.127 0.000) 0.255 9.973 ( 0.639 0.369 0.000) 0.738 10.118 ( 0.504 0.291 0.000) 0.582 10.179 ( -2.912 -1.681 0.000) 3.362 10.190 ( -1.188 -0.686 0.000) 1.371 10.207 ( -1.149 -0.664 0.000) 1.327 10.354 ( 0.932 0.538 0.000) 1.076 10.547 ( -0.756 -0.437 0.000) 0.873 10.582 ( 1.396 0.806 0.000) 1.612 10.932 ( 1.516 0.875 0.000) 1.751 11.044 ( -2.106 -1.216 0.000) 2.432 11.128 ( 0.646 0.373 0.000) 0.746 11.177 ( 0.900 0.520 0.000) 1.040 11.191 ( -1.186 -0.685 0.000) 1.370 11.336 ( 6.741 3.892 0.000) 7.784 11.406 ( -1.066 -0.616 0.000) 1.231 11.473 ( -1.717 -0.991 0.000) 1.983 11.502 ( 0.898 0.519 0.000) 1.037 11.981 ( 5.601 3.234 0.000) 6.467 11.996 ( -4.872 -2.813 0.000) 5.626 12.215 ( -0.120 -0.069 0.000) 0.139 12.264 ( -1.597 -0.922 0.000) 1.844 12.499 ( -3.128 -1.806 0.000) 3.612 12.628 ( -1.212 -0.699 0.000) 1.399 15.443 ( -0.173 -0.100 0.000) 0.200 15.455 ( 1.025 0.592 0.000) 1.184 15.567 ( -0.660 -0.381 0.000) 0.762 15.614 ( 0.676 0.390 0.000) 0.781 15.617 ( 0.897 0.518 0.000) 1.036 15.723 ( -1.293 -0.746 0.000) 1.493 19.231 ( -0.997 -0.575 0.000) 1.151 19.300 ( -0.634 -0.366 0.000) 0.732 19.386 ( -0.906 -0.523 0.000) 1.047 19.587 ( -0.468 -0.270 0.000) 0.540 19.621 ( 2.290 1.322 0.000) 2.645 19.630 ( 1.202 0.694 0.000) 1.388 20.480 ( -0.220 -0.127 0.000) 0.254 20.518 ( 1.593 0.919 0.000) 1.839 20.741 ( -2.692 -1.554 0.000) 3.109 20.840 ( 2.300 1.328 0.000) 2.656 20.908 ( -1.630 -0.941 0.000) 1.882 20.910 ( -2.146 -1.239 0.000) 2.478 21.048 ( -2.521 -1.456 0.000) 2.911 21.256 ( 6.690 3.862 0.000) 7.724 21.933 ( -3.777 -2.180 0.000) 4.361 21.963 ( 6.426 3.710 0.000) 7.420 22.792 ( -5.872 -3.390 0.000) 6.780 22.938 ( 0.487 0.281 0.000) 0.563 24.361 ( -1.358 -0.784 0.000) 1.568 24.377 ( 1.194 0.689 0.000) 1.379 24.485 ( -1.498 -0.865 0.000) 1.729 24.581 ( -0.526 -0.304 0.000) 0.607 24.616 ( 1.420 0.820 0.000) 1.639 24.694 ( 1.909 1.102 0.000) 2.204 27.419 ( 0.140 0.081 0.000) 0.162 27.419 ( 0.092 0.053 0.000) 0.106 27.455 ( 0.272 0.157 0.000) 0.314 27.463 ( -0.101 -0.059 0.000) 0.117 27.483 ( -0.776 -0.448 0.000) 0.896 27.564 ( 0.340 0.196 0.000) 0.393 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 11.982 6.918 0.000) 13.836 0.866 ( 14.321 8.268 0.000) 16.537 1.087 ( -5.654 -3.264 0.000) 6.529 1.260 ( -11.707 -6.759 0.000) 13.518 1.273 ( 4.354 2.514 0.000) 5.028 1.330 ( 1.917 1.107 0.000) 2.214 1.521 ( -2.782 -1.606 0.000) 3.213 1.597 ( 5.892 3.402 0.000) 6.804 1.728 ( 0.656 0.379 0.000) 0.758 1.771 ( 4.619 2.667 0.000) 5.334 1.784 ( 2.911 1.681 0.000) 3.362 1.879 ( 0.169 0.098 0.000) 0.196 1.888 ( -1.782 -1.029 0.000) 2.057 1.921 ( -5.627 -3.249 0.000) 6.497 2.080 ( 4.328 2.499 0.000) 4.998 2.099 ( -0.025 -0.014 0.000) 0.028 2.188 ( 2.149 1.241 0.000) 2.481 2.217 ( 1.248 0.720 0.000) 1.441 2.243 ( 1.037 0.599 0.000) 1.197 2.277 ( -0.924 -0.533 0.000) 1.067 2.345 ( 2.028 1.171 0.000) 2.342 2.396 ( 5.585 3.225 0.000) 6.449 2.410 ( 3.372 1.947 0.000) 3.893 2.431 ( 2.546 1.470 0.000) 2.940 2.461 ( -0.857 -0.495 0.000) 0.989 2.555 ( -4.940 -2.852 0.000) 5.705 2.571 ( -3.452 -1.993 0.000) 3.986 2.610 ( 0.008 0.005 0.000) 0.010 2.644 ( -0.641 -0.370 0.000) 0.741 2.758 ( -7.977 -4.606 0.000) 9.211 2.786 ( 2.151 1.242 0.000) 2.484 2.838 ( 1.370 0.791 0.000) 1.582 2.929 ( -6.734 -3.888 0.000) 7.776 3.024 ( -0.412 -0.238 0.000) 0.476 3.130 ( -0.465 -0.268 0.000) 0.537 3.176 ( 0.182 0.105 0.000) 0.210 3.215 ( 2.158 1.246 0.000) 2.492 3.272 ( 0.182 0.105 0.000) 0.211 3.298 ( -3.830 -2.211 0.000) 4.423 3.307 ( -2.808 -1.621 0.000) 3.243 3.354 ( -2.458 -1.419 0.000) 2.839 3.417 ( 0.389 0.225 0.000) 0.450 3.548 ( -1.236 -0.714 0.000) 1.428 3.578 ( 0.804 0.464 0.000) 0.928 3.628 ( -0.532 -0.307 0.000) 0.615 3.633 ( 0.402 0.232 0.000) 0.464 3.718 ( 1.784 1.030 0.000) 2.060 3.767 ( 1.297 0.749 0.000) 1.497 3.769 ( -0.284 -0.164 0.000) 0.327 3.806 ( -0.485 -0.280 0.000) 0.559 3.902 ( 2.168 1.252 0.000) 2.503 4.007 ( -4.789 -2.765 0.000) 5.530 4.029 ( -1.918 -1.107 0.000) 2.215 4.229 ( -0.698 -0.403 0.000) 0.806 4.251 ( 0.059 0.034 0.000) 0.068 4.413 ( 0.842 0.486 0.000) 0.972 4.423 ( 2.682 1.548 0.000) 3.096 4.512 ( -0.725 -0.419 0.000) 0.837 4.607 ( -2.104 -1.215 0.000) 2.429 4.934 ( 4.204 2.427 0.000) 4.855 4.965 ( 3.820 2.205 0.000) 4.411 5.027 ( -1.750 -1.010 0.000) 2.021 5.103 ( -0.060 -0.035 0.000) 0.069 5.283 ( 1.728 0.998 0.000) 1.995 5.313 ( -2.386 -1.377 0.000) 2.755 5.346 ( 2.313 1.336 0.000) 2.671 5.384 ( -0.997 -0.576 0.000) 1.151 5.401 ( -1.683 -0.972 0.000) 1.944 5.423 ( 3.162 1.826 0.000) 3.652 5.477 ( -1.185 -0.684 0.000) 1.368 5.735 ( 3.444 1.989 0.000) 3.977 5.835 ( -2.472 -1.427 0.000) 2.854 6.290 ( -1.183 -0.683 0.000) 1.366 6.343 ( -0.910 -0.525 0.000) 1.051 6.360 ( 0.069 0.040 0.000) 0.079 6.406 ( 0.047 0.027 0.000) 0.054 6.552 ( -0.104 -0.060 0.000) 0.121 6.601 ( 0.818 0.472 0.000) 0.945 9.748 ( 0.121 0.070 0.000) 0.140 9.771 ( 1.002 0.578 0.000) 1.157 9.819 ( -1.006 -0.581 0.000) 1.162 9.821 ( 0.638 0.368 0.000) 0.737 9.831 ( 0.587 0.339 0.000) 0.677 9.931 ( 0.737 0.426 0.000) 0.851 9.939 ( 0.262 0.151 0.000) 0.303 9.981 ( 0.138 0.080 0.000) 0.159 10.103 ( -2.113 -1.220 0.000) 2.440 10.139 ( 0.956 0.552 0.000) 1.104 10.157 ( -1.089 -0.629 0.000) 1.258 10.179 ( -1.236 -0.714 0.000) 1.428 10.382 ( 0.977 0.564 0.000) 1.128 10.527 ( -0.641 -0.370 0.000) 0.740 10.606 ( 0.496 0.287 0.000) 0.573 10.959 ( 0.311 0.180 0.000) 0.360 11.058 ( 2.969 1.714 0.000) 3.429 11.140 ( -2.984 -1.723 0.000) 3.445 11.147 ( 0.621 0.358 0.000) 0.717 11.199 ( 0.705 0.407 0.000) 0.815 11.389 ( -0.040 -0.023 0.000) 0.047 11.424 ( -1.834 -1.059 0.000) 2.118 11.441 ( 1.432 0.827 0.000) 1.653 11.567 ( 3.659 2.113 0.000) 4.225 11.870 ( -4.248 -2.452 0.000) 4.905 12.145 ( 6.736 3.889 0.000) 7.778 12.202 ( -0.744 -0.429 0.000) 0.859 12.231 ( -0.683 -0.394 0.000) 0.788 12.379 ( -5.798 -3.348 0.000) 6.695 12.609 ( -0.343 -0.198 0.000) 0.396 15.441 ( -0.033 -0.019 0.000) 0.039 15.484 ( 0.996 0.575 0.000) 1.150 15.547 ( -0.749 -0.432 0.000) 0.865 15.629 ( 0.399 0.230 0.000) 0.460 15.639 ( 0.754 0.435 0.000) 0.870 15.690 ( -1.086 -0.627 0.000) 1.254 19.210 ( -0.534 -0.309 0.000) 0.617 19.281 ( -0.588 -0.339 0.000) 0.679 19.376 ( -0.024 -0.014 0.000) 0.028 19.568 ( -0.639 -0.369 0.000) 0.737 19.660 ( 0.769 0.444 0.000) 0.887 19.666 ( 1.094 0.632 0.000) 1.263 20.514 ( 2.276 1.314 0.000) 2.628 20.571 ( 2.500 1.443 0.000) 2.886 20.666 ( -3.018 -1.743 0.000) 3.485 20.820 ( -3.764 -2.173 0.000) 4.346 20.870 ( -1.065 -0.615 0.000) 1.230 20.878 ( 0.655 0.378 0.000) 0.757 21.008 ( -0.654 -0.378 0.000) 0.755 21.450 ( 7.215 4.166 0.000) 8.331 21.809 ( -5.291 -3.055 0.000) 6.110 22.140 ( 6.266 3.618 0.000) 7.236 22.621 ( -6.212 -3.587 0.000) 7.173 22.954 ( 0.543 0.314 0.000) 0.627 24.331 ( -0.742 -0.429 0.000) 0.857 24.409 ( 1.350 0.779 0.000) 1.559 24.448 ( -1.427 -0.824 0.000) 1.648 24.574 ( -0.115 -0.067 0.000) 0.133 24.645 ( 0.697 0.402 0.000) 0.804 24.731 ( 0.873 0.504 0.000) 1.008 27.421 ( 0.052 0.030 0.000) 0.060 27.427 ( 0.510 0.294 0.000) 0.588 27.453 ( -0.628 -0.362 0.000) 0.725 27.461 ( -0.058 -0.034 0.000) 0.067 27.468 ( -0.110 -0.063 0.000) 0.127 27.572 ( 0.212 0.123 0.000) 0.245 ======================= Grid point 6 (4/20) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 8.255 14.298 0.000) 16.510 0.780 ( 9.718 16.832 0.000) 19.436 1.154 ( 5.427 9.399 0.000) 10.853 1.177 ( -2.494 -4.319 0.000) 4.987 1.327 ( 1.960 3.394 0.000) 3.919 1.361 ( -5.370 -9.300 0.000) 10.739 1.502 ( -3.241 -5.614 0.000) 6.483 1.594 ( 5.363 9.289 0.000) 10.725 1.673 ( -1.010 -1.749 0.000) 2.020 1.749 ( 2.026 3.508 0.000) 4.051 1.805 ( -0.225 -0.390 0.000) 0.451 1.836 ( -0.399 -0.690 0.000) 0.797 1.936 ( -1.864 -3.228 0.000) 3.727 1.979 ( -0.004 -0.008 0.000) 0.009 2.032 ( 0.837 1.449 0.000) 1.673 2.125 ( 0.583 1.010 0.000) 1.166 2.149 ( 0.409 0.709 0.000) 0.818 2.173 ( 1.100 1.906 0.000) 2.201 2.263 ( 1.444 2.501 0.000) 2.888 2.303 ( -0.354 -0.614 0.000) 0.709 2.323 ( 2.838 4.916 0.000) 5.677 2.327 ( 1.616 2.800 0.000) 3.233 2.392 ( 2.902 5.027 0.000) 5.804 2.410 ( 0.263 0.455 0.000) 0.525 2.470 ( 0.229 0.397 0.000) 0.459 2.573 ( -1.297 -2.246 0.000) 2.594 2.607 ( -0.276 -0.478 0.000) 0.552 2.621 ( 0.516 0.894 0.000) 1.032 2.662 ( -1.209 -2.094 0.000) 2.418 2.772 ( -0.449 -0.777 0.000) 0.898 2.796 ( -1.554 -2.691 0.000) 3.108 2.871 ( -1.762 -3.052 0.000) 3.524 2.959 ( -2.517 -4.359 0.000) 5.034 3.025 ( -2.891 -5.007 0.000) 5.782 3.134 ( -1.010 -1.749 0.000) 2.020 3.145 ( -0.338 -0.585 0.000) 0.675 3.197 ( 0.290 0.503 0.000) 0.581 3.272 ( -0.962 -1.666 0.000) 1.924 3.306 ( -2.760 -4.781 0.000) 5.520 3.333 ( -1.452 -2.515 0.000) 2.904 3.393 ( -0.085 -0.147 0.000) 0.170 3.438 ( 0.139 0.240 0.000) 0.277 3.549 ( -0.984 -1.704 0.000) 1.968 3.579 ( 0.968 1.677 0.000) 1.936 3.605 ( 0.251 0.434 0.000) 0.502 3.619 ( -1.574 -2.727 0.000) 3.149 3.706 ( 0.840 1.455 0.000) 1.680 3.767 ( 1.441 2.495 0.000) 2.882 3.771 ( -0.048 -0.083 0.000) 0.096 3.807 ( -0.479 -0.830 0.000) 0.958 3.893 ( 1.057 1.830 0.000) 2.114 4.043 ( -2.069 -3.584 0.000) 4.138 4.044 ( -2.404 -4.163 0.000) 4.807 4.227 ( -0.518 -0.897 0.000) 1.036 4.246 ( -1.140 -1.975 0.000) 2.281 4.403 ( 2.418 4.187 0.000) 4.835 4.412 ( 0.938 1.624 0.000) 1.876 4.533 ( 0.536 0.928 0.000) 1.071 4.710 ( -0.732 -1.269 0.000) 1.465 4.751 ( 0.417 0.722 0.000) 0.834 4.960 ( 0.124 0.214 0.000) 0.248 5.041 ( 2.339 4.051 0.000) 4.678 5.181 ( 2.501 4.333 0.000) 5.003 5.239 ( 0.839 1.453 0.000) 1.678 5.327 ( -2.035 -3.525 0.000) 4.070 5.352 ( 1.562 2.706 0.000) 3.124 5.375 ( 1.221 2.115 0.000) 2.443 5.393 ( -0.810 -1.403 0.000) 1.620 5.410 ( -0.770 -1.333 0.000) 1.540 5.481 ( -0.602 -1.043 0.000) 1.205 5.713 ( 2.198 3.806 0.000) 4.395 5.852 ( -1.180 -2.044 0.000) 2.360 6.307 ( -0.932 -1.614 0.000) 1.864 6.325 ( -1.192 -2.065 0.000) 2.384 6.360 ( -0.081 -0.140 0.000) 0.162 6.430 ( 0.880 1.524 0.000) 1.760 6.539 ( -0.691 -1.196 0.000) 1.381 6.598 ( 0.859 1.487 0.000) 1.717 9.749 ( 0.138 0.239 0.000) 0.276 9.763 ( 0.600 1.040 0.000) 1.201 9.814 ( 0.587 1.017 0.000) 1.175 9.826 ( -0.710 -1.230 0.000) 1.421 9.835 ( 0.942 1.632 0.000) 1.885 9.904 ( -0.281 -0.486 0.000) 0.562 9.963 ( -0.810 -1.403 0.000) 1.620 9.964 ( 1.297 2.247 0.000) 2.595 10.118 ( -1.885 -3.265 0.000) 3.770 10.126 ( 0.133 0.230 0.000) 0.265 10.170 ( -0.371 -0.643 0.000) 0.742 10.195 ( -0.475 -0.823 0.000) 0.950 10.383 ( 1.201 2.081 0.000) 2.403 10.522 ( -1.018 -1.763 0.000) 2.036 10.606 ( 0.598 1.036 0.000) 1.196 10.965 ( 1.256 2.176 0.000) 2.512 11.027 ( 0.033 0.056 0.000) 0.065 11.132 ( -0.269 -0.465 0.000) 0.537 11.163 ( -1.049 -1.817 0.000) 2.098 11.197 ( 0.702 1.216 0.000) 1.405 11.390 ( -0.297 -0.514 0.000) 0.594 11.433 ( 2.001 3.465 0.000) 4.001 11.434 ( -1.269 -2.198 0.000) 2.538 11.552 ( 2.742 4.750 0.000) 5.485 11.895 ( -3.531 -6.115 0.000) 7.062 12.108 ( 4.641 8.038 0.000) 9.281 12.208 ( -0.365 -0.632 0.000) 0.730 12.228 ( -1.124 -1.948 0.000) 2.249 12.454 ( -2.000 -3.465 0.000) 4.001 12.576 ( -1.713 -2.968 0.000) 3.427 15.439 ( -0.124 -0.214 0.000) 0.247 15.480 ( 0.884 1.530 0.000) 1.767 15.553 ( -0.544 -0.943 0.000) 1.088 15.619 ( 0.287 0.496 0.000) 0.573 15.638 ( 0.374 0.648 0.000) 0.748 15.700 ( -0.626 -1.085 0.000) 1.252 19.205 ( -0.770 -1.333 0.000) 1.539 19.311 ( 0.415 0.718 0.000) 0.830 19.363 ( -0.431 -0.747 0.000) 0.863 19.555 ( -1.388 -2.405 0.000) 2.777 19.657 ( 0.775 1.343 0.000) 1.551 19.661 ( 1.096 1.899 0.000) 2.192 20.514 ( 1.248 2.162 0.000) 2.496 20.522 ( 1.267 2.194 0.000) 2.533 20.687 ( -1.828 -3.166 0.000) 3.656 20.813 ( -3.062 -5.304 0.000) 6.124 20.902 ( -0.361 -0.625 0.000) 0.722 20.946 ( 2.289 3.964 0.000) 4.577 21.006 ( -0.885 -1.532 0.000) 1.770 21.380 ( 4.665 8.080 0.000) 9.331 21.836 ( -3.922 -6.794 0.000) 7.844 22.099 ( 4.674 8.095 0.000) 9.348 22.730 ( -2.401 -4.158 0.000) 4.801 22.878 ( -1.919 -3.324 0.000) 3.838 24.347 ( -0.234 -0.405 0.000) 0.468 24.394 ( 0.262 0.454 0.000) 0.524 24.450 ( -0.788 -1.366 0.000) 1.577 24.591 ( 0.288 0.499 0.000) 0.576 24.628 ( 0.300 0.519 0.000) 0.600 24.726 ( 0.844 1.462 0.000) 1.688 27.420 ( 0.158 0.274 0.000) 0.317 27.424 ( 0.111 0.193 0.000) 0.223 27.458 ( -0.374 -0.647 0.000) 0.747 27.460 ( 0.137 0.237 0.000) 0.274 27.468 ( -0.329 -0.570 0.000) 0.659 27.573 ( 0.277 0.480 0.000) 0.554 ======================= Grid point 7 (5/20) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -3.102 5.372 0.000) 6.204 1.025 ( 0.508 -0.879 0.000) 1.015 1.089 ( -4.841 8.385 0.000) 9.682 1.164 ( -0.245 0.425 0.000) 0.490 1.237 ( 2.177 -3.771 0.000) 4.354 1.373 ( -0.780 1.352 0.000) 1.561 1.405 ( 4.685 -8.114 0.000) 9.369 1.674 ( -2.018 3.496 0.000) 4.037 1.754 ( -0.899 1.558 0.000) 1.799 1.791 ( 2.304 -3.990 0.000) 4.608 1.804 ( -0.297 0.515 0.000) 0.595 1.824 ( 0.687 -1.190 0.000) 1.374 1.858 ( -0.195 0.338 0.000) 0.391 2.008 ( -3.974 6.882 0.000) 7.947 2.101 ( 0.121 -0.210 0.000) 0.242 2.141 ( -1.138 1.972 0.000) 2.277 2.164 ( 1.782 -3.087 0.000) 3.564 2.218 ( 1.698 -2.942 0.000) 3.397 2.225 ( -0.743 1.287 0.000) 1.486 2.289 ( -0.196 0.340 0.000) 0.392 2.369 ( -0.808 1.399 0.000) 1.615 2.406 ( 1.056 -1.828 0.000) 2.111 2.434 ( -0.682 1.181 0.000) 1.363 2.435 ( 0.050 -0.087 0.000) 0.101 2.457 ( 0.772 -1.337 0.000) 1.544 2.540 ( -0.210 0.363 0.000) 0.419 2.599 ( -2.488 4.310 0.000) 4.976 2.631 ( -0.742 1.285 0.000) 1.483 2.664 ( -1.381 2.391 0.000) 2.761 2.713 ( -0.244 0.422 0.000) 0.488 2.747 ( 2.160 -3.741 0.000) 4.320 2.863 ( 0.187 -0.325 0.000) 0.375 2.883 ( -0.481 0.832 0.000) 0.961 2.956 ( 3.308 -5.729 0.000) 6.615 3.131 ( -0.061 0.106 0.000) 0.123 3.134 ( 1.139 -1.973 0.000) 2.278 3.215 ( 0.588 -1.019 0.000) 1.177 3.228 ( 1.092 -1.891 0.000) 2.183 3.281 ( 0.018 -0.031 0.000) 0.036 3.290 ( 0.023 -0.039 0.000) 0.045 3.378 ( -1.912 3.311 0.000) 3.824 3.465 ( -1.106 1.916 0.000) 2.212 3.500 ( 1.904 -3.297 0.000) 3.807 3.590 ( -0.230 0.399 0.000) 0.461 3.604 ( 0.545 -0.943 0.000) 1.089 3.608 ( 0.792 -1.372 0.000) 1.584 3.725 ( 0.003 -0.005 0.000) 0.005 3.766 ( 0.144 -0.249 0.000) 0.287 3.793 ( 0.004 -0.007 0.000) 0.008 3.804 ( -0.516 0.893 0.000) 1.031 3.938 ( -0.699 1.211 0.000) 1.399 3.969 ( -0.027 0.047 0.000) 0.054 4.004 ( 0.778 -1.348 0.000) 1.557 4.216 ( 0.269 -0.466 0.000) 0.538 4.226 ( 0.783 -1.355 0.000) 1.565 4.433 ( -0.613 1.062 0.000) 1.226 4.448 ( -0.137 0.238 0.000) 0.274 4.590 ( -3.576 6.195 0.000) 7.153 4.626 ( -1.596 2.764 0.000) 3.191 4.794 ( 5.112 -8.854 0.000) 10.223 4.933 ( 1.815 -3.143 0.000) 3.629 5.134 ( -3.441 5.961 0.000) 6.883 5.206 ( -3.081 5.337 0.000) 6.163 5.273 ( 1.209 -2.094 0.000) 2.418 5.291 ( -0.095 0.165 0.000) 0.190 5.362 ( 0.540 -0.936 0.000) 1.081 5.372 ( 1.120 -1.940 0.000) 2.240 5.387 ( -1.125 1.948 0.000) 2.249 5.438 ( 0.668 -1.157 0.000) 1.336 5.441 ( 0.711 -1.231 0.000) 1.422 5.776 ( -0.668 1.157 0.000) 1.336 5.810 ( 0.271 -0.470 0.000) 0.543 6.283 ( -0.083 0.144 0.000) 0.166 6.305 ( 1.008 -1.745 0.000) 2.015 6.360 ( 0.003 -0.005 0.000) 0.005 6.450 ( -1.626 2.816 0.000) 3.252 6.522 ( 1.307 -2.264 0.000) 2.614 6.615 ( -0.260 0.450 0.000) 0.520 9.752 ( -0.091 0.157 0.000) 0.181 9.784 ( -0.281 0.486 0.000) 0.561 9.805 ( 0.348 -0.603 0.000) 0.696 9.828 ( -0.150 0.260 0.000) 0.301 9.856 ( -1.078 1.866 0.000) 2.155 9.917 ( 0.960 -1.662 0.000) 1.919 9.918 ( 0.756 -1.310 0.000) 1.513 10.007 ( -1.115 1.931 0.000) 2.229 10.068 ( 0.959 -1.660 0.000) 1.917 10.126 ( 0.550 -0.953 0.000) 1.100 10.173 ( -0.203 0.352 0.000) 0.406 10.176 ( -0.473 0.819 0.000) 0.946 10.417 ( -1.381 2.392 0.000) 2.762 10.492 ( 1.400 -2.426 0.000) 2.801 10.618 ( -0.285 0.493 0.000) 0.569 10.989 ( -1.531 2.652 0.000) 3.063 11.071 ( 1.143 -1.980 0.000) 2.287 11.078 ( 1.058 -1.833 0.000) 2.116 11.150 ( 0.047 -0.082 0.000) 0.095 11.212 ( -0.255 0.442 0.000) 0.511 11.390 ( -0.022 0.038 0.000) 0.044 11.402 ( 0.340 -0.590 0.000) 0.681 11.467 ( -0.634 1.098 0.000) 1.268 11.645 ( -2.609 4.519 0.000) 5.218 11.793 ( 2.456 -4.254 0.000) 4.912 12.194 ( 0.068 -0.117 0.000) 0.135 12.205 ( 0.730 -1.264 0.000) 1.460 12.258 ( -2.784 4.822 0.000) 5.568 12.356 ( -0.497 0.861 0.000) 0.994 12.546 ( 2.558 -4.431 0.000) 5.116 15.436 ( 0.119 -0.206 0.000) 0.238 15.505 ( -0.646 1.119 0.000) 1.292 15.535 ( 0.396 -0.687 0.000) 0.793 15.629 ( 0.011 -0.019 0.000) 0.022 15.639 ( 0.265 -0.459 0.000) 0.530 15.689 ( -0.208 0.361 0.000) 0.416 19.189 ( 0.486 -0.842 0.000) 0.972 19.315 ( -1.447 2.506 0.000) 2.894 19.363 ( 0.673 -1.166 0.000) 1.346 19.521 ( 1.476 -2.556 0.000) 2.952 19.674 ( -0.380 0.659 0.000) 0.761 19.682 ( -0.172 0.298 0.000) 0.344 20.556 ( -1.196 2.072 0.000) 2.393 20.579 ( -0.051 0.088 0.000) 0.102 20.630 ( 0.610 -1.056 0.000) 1.219 20.730 ( 2.177 -3.771 0.000) 4.355 20.887 ( -1.560 2.703 0.000) 3.121 20.967 ( 1.732 -3.000 0.000) 3.464 21.011 ( -3.355 5.811 0.000) 6.710 21.530 ( -2.098 3.635 0.000) 4.197 21.706 ( 3.222 -5.581 0.000) 6.444 22.217 ( -1.427 2.471 0.000) 2.853 22.647 ( -3.333 5.773 0.000) 6.666 22.850 ( 4.916 -8.515 0.000) 9.833 24.343 ( -0.803 1.390 0.000) 1.605 24.393 ( 1.202 -2.082 0.000) 2.404 24.440 ( -0.168 0.291 0.000) 0.336 24.596 ( -0.950 1.646 0.000) 1.901 24.635 ( 0.669 -1.159 0.000) 1.338 24.743 ( -0.239 0.414 0.000) 0.479 27.425 ( -0.171 0.296 0.000) 0.342 27.431 ( 0.029 -0.051 0.000) 0.059 27.441 ( 0.300 -0.520 0.000) 0.600 27.462 ( -0.065 0.113 0.000) 0.131 27.465 ( 0.097 -0.168 0.000) 0.194 27.579 ( -0.185 0.320 0.000) 0.370 ======================= Grid point 31 (6/20) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 0.000 0.000 17.882) 17.882 0.381 ( 0.000 -0.000 17.882) 17.882 0.763 ( 0.000 0.000 34.337) 34.337 1.256 ( -0.000 -0.000 1.488) 1.488 1.256 ( -0.000 0.000 1.488) 1.488 1.564 ( 0.000 0.000 -1.498) 1.498 1.564 ( 0.000 0.000 -1.498) 1.498 1.751 ( 0.000 0.000 9.995) 9.995 1.804 ( 0.000 -0.000 2.903) 2.903 1.874 ( 0.000 -0.000 -7.503) 7.503 1.874 ( 0.000 0.000 -7.503) 7.503 1.908 ( -0.000 0.000 5.641) 5.641 1.908 ( 0.000 0.000 5.641) 5.641 2.032 ( 0.000 -0.000 -2.443) 2.443 2.051 ( 0.000 0.000 6.907) 6.907 2.089 ( 0.000 -0.000 3.465) 3.465 2.089 ( 0.000 -0.000 3.465) 3.465 2.155 ( -0.000 0.000 4.785) 4.785 2.230 ( 0.000 0.000 8.795) 8.795 2.230 ( -0.000 -0.000 4.885) 4.885 2.230 ( 0.000 0.000 4.885) 4.885 2.234 ( -0.000 0.000 4.232) 4.232 2.278 ( 0.000 0.000 -0.125) 0.125 2.447 ( 0.000 0.000 1.630) 1.630 2.447 ( 0.000 -0.000 1.630) 1.630 2.625 ( -0.000 0.000 -2.968) 2.968 2.625 ( 0.000 0.000 -2.968) 2.968 2.709 ( 0.000 0.000 -1.250) 1.250 2.709 ( 0.000 0.000 -1.250) 1.250 2.802 ( 0.000 0.000 -3.150) 3.150 2.805 ( 0.000 0.000 -4.883) 4.883 2.888 ( 0.000 0.000 -2.499) 2.499 2.888 ( 0.000 -0.000 -2.499) 2.499 3.120 ( -0.000 0.000 -4.583) 4.583 3.120 ( 0.000 0.000 -4.583) 4.583 3.249 ( 0.000 -0.000 3.678) 3.678 3.249 ( 0.000 0.000 3.678) 3.678 3.328 ( 0.000 0.000 2.066) 2.066 3.372 ( 0.000 -0.000 -0.224) 0.224 3.372 ( 0.000 -0.000 -0.224) 0.224 3.407 ( -0.000 0.000 -2.885) 2.885 3.458 ( 0.000 0.000 -1.929) 1.929 3.574 ( 0.000 0.000 -3.803) 3.803 3.613 ( 0.000 -0.000 2.608) 2.608 3.613 ( 0.000 0.000 2.608) 2.608 3.670 ( 0.000 0.000 -1.036) 1.036 3.670 ( 0.000 0.000 -1.036) 1.036 3.789 ( 0.000 0.000 0.744) 0.744 3.789 ( 0.000 0.000 0.744) 0.744 3.854 ( -0.000 0.000 0.814) 0.814 3.854 ( 0.000 0.000 0.814) 0.814 4.116 ( 0.000 -0.000 -9.469) 9.469 4.181 ( 0.000 -0.000 -4.673) 4.673 4.301 ( -0.000 0.000 -5.708) 5.708 4.342 ( 0.000 0.000 7.656) 7.656 4.342 ( 0.000 0.000 7.656) 7.656 4.415 ( 0.000 0.000 -2.296) 2.296 4.653 ( -0.000 0.000 -13.009) 13.009 4.661 ( 0.000 -0.000 1.789) 1.789 4.661 ( 0.000 0.000 1.789) 1.789 4.724 ( 0.000 0.000 11.546) 11.546 5.033 ( 0.000 -0.000 -4.306) 4.306 5.033 ( 0.000 0.000 -4.306) 4.306 5.205 ( 0.000 0.000 -4.184) 4.184 5.205 ( 0.000 0.000 -4.184) 4.184 5.254 ( 0.000 0.000 4.993) 4.993 5.254 ( 0.000 0.000 4.993) 4.993 5.420 ( -0.000 0.000 -1.172) 1.172 5.420 ( 0.000 0.000 -1.172) 1.172 5.599 ( 0.000 0.000 -5.161) 5.161 5.632 ( 0.000 0.000 10.158) 10.158 5.903 ( -0.000 0.000 0.734) 0.734 6.349 ( 0.000 0.000 -0.882) 0.882 6.349 ( 0.000 0.000 -0.882) 0.882 6.428 ( -0.000 0.000 2.536) 2.536 6.443 ( -0.000 0.000 0.630) 0.630 6.481 ( 0.000 0.000 -2.855) 2.855 6.481 ( -0.000 0.000 -2.855) 2.855 9.737 ( 0.000 -0.000 -0.271) 0.271 9.737 ( 0.000 -0.000 -0.271) 0.271 9.785 ( 0.000 -0.000 0.193) 0.193 9.785 ( 0.000 0.000 0.193) 0.193 9.899 ( -0.000 0.000 0.645) 0.645 9.938 ( 0.000 0.000 2.613) 2.613 9.943 ( -0.000 0.000 0.182) 0.182 9.943 ( 0.000 0.000 0.182) 0.182 10.087 ( 0.000 0.000 -2.148) 2.148 10.175 ( 0.000 0.000 -2.695) 2.695 10.175 ( 0.000 0.000 -2.695) 2.695 10.220 ( 0.000 0.000 -1.766) 1.766 10.590 ( 0.000 0.000 3.356) 3.356 10.590 ( 0.000 0.000 3.356) 3.356 10.832 ( 0.000 0.000 3.653) 3.653 10.918 ( 0.000 -0.000 0.459) 0.459 10.918 ( -0.000 0.000 0.459) 0.459 11.111 ( 0.000 0.000 -0.868) 0.868 11.111 ( 0.000 -0.000 -0.868) 0.868 11.181 ( 0.000 0.000 -2.146) 2.146 11.181 ( 0.000 0.000 -2.146) 2.146 11.195 ( -0.000 0.000 -0.426) 0.426 11.566 ( -0.000 0.000 5.964) 5.964 11.566 ( -0.000 0.000 5.964) 5.964 12.049 ( -0.000 0.000 -0.436) 0.436 12.111 ( 0.000 -0.000 4.107) 4.107 12.161 ( -0.000 0.000 -4.661) 4.661 12.161 ( 0.000 0.000 -4.661) 4.661 12.241 ( -0.000 -0.000 -3.906) 3.906 12.511 ( -0.000 0.000 -2.052) 2.052 15.450 ( 0.000 0.000 0.755) 0.755 15.450 ( 0.000 0.000 0.755) 0.755 15.588 ( 0.000 0.000 -1.410) 1.410 15.588 ( -0.000 0.000 -1.410) 1.410 15.592 ( -0.000 -0.000 1.461) 1.461 15.740 ( 0.000 -0.000 -0.762) 0.762 19.267 ( 0.000 0.000 1.924) 1.924 19.267 ( 0.000 0.000 1.924) 1.924 19.420 ( 0.000 -0.000 1.257) 1.257 19.557 ( 0.000 0.000 -2.408) 2.408 19.557 ( 0.000 0.000 -2.408) 2.408 19.596 ( -0.000 0.000 -2.005) 2.005 20.531 ( -0.000 0.000 2.912) 2.912 20.531 ( 0.000 0.000 2.912) 2.912 20.783 ( -0.000 0.000 -1.244) 1.244 20.783 ( -0.000 0.000 -1.244) 1.244 20.966 ( 0.000 -0.000 3.349) 3.349 20.966 ( 0.000 0.000 3.349) 3.349 21.199 ( 0.000 0.000 2.642) 2.642 21.218 ( 0.000 -0.000 11.707) 11.707 21.734 ( -0.000 0.000 -4.786) 4.786 21.865 ( -0.000 0.000 -9.990) 9.990 21.865 ( 0.000 0.000 -9.990) 9.990 22.810 ( -0.000 0.000 -11.655) 11.655 24.423 ( 0.000 0.000 3.490) 3.490 24.423 ( -0.000 -0.000 3.490) 3.490 24.593 ( 0.000 0.000 -0.060) 0.060 24.593 ( -0.000 -0.000 -0.060) 0.060 24.667 ( 0.000 -0.000 0.474) 0.474 24.736 ( 0.000 0.000 -0.518) 0.518 27.429 ( 0.000 0.000 0.956) 0.956 27.429 ( -0.000 0.000 0.956) 0.956 27.458 ( 0.000 0.000 0.622) 0.622 27.458 ( 0.000 0.000 0.622) 0.622 27.511 ( 0.000 0.000 1.570) 1.570 27.740 ( 0.000 -0.000 -1.781) 1.781 ======================= Grid point 32 (7/20) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 13.595 7.849 10.950) 19.140 0.608 ( 11.776 6.799 12.514) 18.480 1.017 ( 16.255 9.385 19.575) 27.120 1.267 ( 0.637 0.368 3.114) 3.200 1.291 ( 2.386 1.378 1.373) 3.078 1.537 ( -3.811 -2.200 -0.614) 4.443 1.580 ( 1.636 0.945 2.290) 2.969 1.630 ( -7.488 -4.323 3.551) 9.347 1.748 ( 1.238 0.715 9.236) 9.346 1.805 ( -3.398 -1.962 -1.859) 4.342 1.806 ( -5.084 -2.935 2.799) 6.504 1.894 ( -1.254 -0.724 -3.247) 3.556 1.934 ( 0.849 0.490 5.481) 5.568 2.026 ( 0.207 0.119 1.514) 1.533 2.084 ( 2.378 1.373 -3.163) 4.189 2.105 ( -4.412 -2.547 5.152) 7.246 2.131 ( 0.994 0.574 1.043) 1.550 2.173 ( 3.697 2.134 1.835) 4.646 2.205 ( 3.163 1.826 2.629) 4.500 2.240 ( 3.386 1.955 4.084) 5.654 2.289 ( 0.658 0.380 -0.510) 0.915 2.312 ( 3.064 1.769 3.617) 5.059 2.346 ( 3.292 1.901 4.987) 6.271 2.455 ( 0.093 0.053 2.852) 2.854 2.465 ( 0.472 0.272 1.455) 1.554 2.553 ( -2.831 -1.635 -1.606) 3.643 2.581 ( -1.453 -0.839 -2.314) 2.858 2.650 ( 0.026 0.015 -1.329) 1.330 2.693 ( -3.386 -1.955 -2.148) 4.461 2.784 ( -1.287 -0.743 -0.648) 1.622 2.792 ( 2.107 1.217 -1.324) 2.770 2.906 ( -0.482 -0.278 -1.473) 1.574 2.962 ( 3.510 2.027 -3.137) 5.125 3.106 ( -5.491 -3.170 -1.201) 6.454 3.140 ( 1.668 0.963 -3.768) 4.232 3.200 ( -2.618 -1.511 2.870) 4.168 3.230 ( -1.112 -0.642 2.960) 3.226 3.318 ( 1.166 0.673 -2.357) 2.715 3.374 ( -0.457 -0.264 -0.033) 0.528 3.375 ( -4.829 -2.788 1.312) 5.728 3.404 ( -1.473 -0.851 -1.839) 2.505 3.411 ( -0.308 -0.178 0.016) 0.356 3.555 ( 1.301 0.751 -2.596) 3.000 3.581 ( -2.524 -1.457 2.278) 3.699 3.629 ( -1.562 -0.902 0.161) 1.810 3.665 ( -0.189 -0.109 -0.460) 0.509 3.669 ( -0.411 -0.237 1.953) 2.010 3.768 ( 0.514 0.297 3.862) 3.907 3.779 ( -0.272 -0.157 0.595) 0.673 3.849 ( -0.044 -0.025 1.638) 1.639 3.874 ( 1.441 0.832 0.260) 1.684 4.130 ( 0.157 0.091 -6.472) 6.474 4.141 ( -5.341 -3.083 -1.607) 6.373 4.163 ( -0.398 -0.230 -2.695) 2.734 4.290 ( -4.943 -2.854 3.360) 6.623 4.317 ( -1.535 -0.886 2.331) 2.928 4.403 ( 1.073 0.619 1.558) 1.990 4.587 ( -3.300 -1.905 1.727) 4.183 4.689 ( 1.525 0.880 -4.772) 5.086 4.762 ( 6.176 3.566 -1.163) 7.225 4.790 ( 3.636 2.099 3.411) 5.410 5.013 ( -1.407 -0.813 -4.198) 4.502 5.084 ( 0.682 0.394 -2.972) 3.074 5.225 ( 2.160 1.247 -4.912) 5.509 5.229 ( 2.295 1.325 -0.070) 2.651 5.297 ( 2.206 1.274 -1.699) 3.062 5.327 ( 0.028 0.016 -3.558) 3.558 5.407 ( -1.311 -0.757 -1.352) 2.029 5.415 ( 0.019 0.011 0.210) 0.212 5.615 ( 3.281 1.895 -3.045) 4.861 5.624 ( -0.866 -0.500 9.324) 9.377 5.890 ( -1.154 -0.666 0.601) 1.462 6.330 ( -1.295 -0.748 -0.302) 1.526 6.348 ( 0.059 0.034 -0.732) 0.735 6.392 ( -2.198 -1.269 0.730) 2.641 6.428 ( -0.170 -0.098 2.021) 2.031 6.511 ( 1.424 0.822 -3.101) 3.510 6.533 ( 2.322 1.340 -2.459) 3.638 9.741 ( 0.274 0.158 -0.149) 0.350 9.746 ( 0.772 0.446 -0.123) 0.900 9.803 ( 1.061 0.613 -0.198) 1.242 9.804 ( 1.430 0.825 0.509) 1.727 9.878 ( -2.538 -1.466 2.455) 3.823 9.913 ( 1.090 0.629 0.716) 1.448 9.938 ( -0.335 -0.194 0.093) 0.398 9.967 ( 1.047 0.604 -0.169) 1.220 10.094 ( 0.572 0.330 -2.077) 2.180 10.149 ( -2.317 -1.338 -2.474) 3.644 10.162 ( -1.005 -0.580 -2.425) 2.688 10.192 ( -1.563 -0.902 -1.679) 2.465 10.523 ( -5.255 -3.034 11.412) 12.925 10.578 ( -0.959 -0.554 3.312) 3.492 10.604 ( 0.804 0.464 2.529) 2.694 10.937 ( 1.471 0.849 0.406) 1.746 11.052 ( -1.727 -0.997 0.595) 2.081 11.116 ( 0.751 0.433 -1.578) 1.801 11.126 ( 1.190 0.687 -3.395) 3.663 11.167 ( -1.199 -0.692 -2.146) 2.554 11.325 ( 7.299 4.214 -1.210) 8.514 11.355 ( 6.332 3.656 -3.330) 8.034 11.546 ( -1.454 -0.839 6.025) 6.254 11.575 ( 0.699 0.404 6.165) 6.217 11.988 ( 2.437 1.407 0.311) 2.831 12.022 ( -5.601 -3.233 1.493) 6.637 12.181 ( 0.291 0.168 -2.308) 2.333 12.221 ( -1.373 -0.793 -3.655) 3.984 12.387 ( 4.904 2.831 -13.011) 14.190 12.484 ( -1.291 -0.745 -2.974) 3.327 15.455 ( 0.073 0.042 0.907) 0.911 15.464 ( 1.046 0.604 0.773) 1.434 15.580 ( -0.685 -0.395 0.922) 1.215 15.599 ( 0.804 0.464 -1.299) 1.597 15.599 ( 0.715 0.413 -1.218) 1.472 15.715 ( -1.625 -0.938 -0.720) 2.010 19.251 ( -1.066 -0.616 1.797) 2.179 19.307 ( 0.685 0.396 1.109) 1.363 19.396 ( -0.917 -0.530 0.904) 1.392 19.562 ( -0.162 -0.094 -2.171) 2.179 19.584 ( 1.903 1.099 -2.795) 3.555 19.606 ( 1.011 0.584 -2.052) 2.361 20.534 ( 1.126 0.650 4.722) 4.898 20.545 ( 1.643 0.949 2.850) 3.424 20.783 ( -1.483 -0.856 2.113) 2.720 20.828 ( 2.510 1.449 -1.100) 3.099 20.942 ( -1.656 -0.956 3.232) 3.756 20.946 ( -1.536 -0.887 3.377) 3.814 21.169 ( -3.511 -2.027 10.945) 11.671 21.265 ( 5.186 2.994 1.084) 6.086 21.823 ( -3.449 -1.991 -9.613) 10.406 21.846 ( 5.738 3.313 -10.020) 12.012 22.199 ( 14.634 8.449 -29.559) 34.048 22.781 ( -2.237 -1.291 -12.798) 13.056 24.406 ( -1.129 -0.652 3.782) 4.000 24.433 ( 0.839 0.484 3.640) 3.766 24.586 ( -0.285 -0.165 0.408) 0.524 24.609 ( 0.119 0.069 0.879) 0.889 24.640 ( -4.007 -2.313 4.412) 6.393 24.693 ( 1.619 0.935 -0.067) 1.871 27.429 ( 0.017 0.010 0.930) 0.931 27.430 ( 0.172 0.099 0.998) 1.018 27.463 ( 0.316 0.183 0.657) 0.752 27.466 ( 0.509 0.294 0.578) 0.824 27.499 ( -0.869 -0.502 1.460) 1.771 27.642 ( -4.089 -2.361 2.558) 5.370 ======================= Grid point 33 (8/20) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 11.379 6.570 9.110) 15.988 0.937 ( 13.618 7.862 6.444) 16.994 1.128 ( -6.499 -3.752 5.867) 9.525 1.274 ( -9.516 -5.494 2.058) 11.179 1.354 ( 3.492 2.016 6.011) 7.238 1.383 ( -0.118 -0.068 3.506) 3.508 1.558 ( -1.645 -0.950 3.168) 3.694 1.671 ( 3.147 1.817 5.088) 6.252 1.717 ( -1.425 -0.823 -0.735) 1.802 1.792 ( 2.571 1.484 0.724) 3.056 1.816 ( 3.111 1.796 3.259) 4.850 1.858 ( -1.120 -0.647 -2.767) 3.055 1.920 ( -2.269 -1.310 2.377) 3.538 1.983 ( -2.126 -1.228 7.146) 7.556 2.118 ( 0.580 0.335 0.337) 0.750 2.120 ( 5.028 2.903 3.928) 7.010 2.171 ( 2.427 1.401 -0.912) 2.947 2.236 ( -1.009 -0.582 -0.220) 1.185 2.254 ( 1.907 1.101 1.859) 2.882 2.303 ( 2.271 1.311 -2.506) 3.627 2.304 ( -0.334 -0.193 2.539) 2.568 2.370 ( 4.245 2.451 -2.087) 5.327 2.399 ( 1.529 0.883 -2.027) 2.688 2.463 ( -1.404 -0.811 -0.382) 1.666 2.470 ( 0.644 0.372 1.286) 1.486 2.513 ( -1.576 -0.910 -0.106) 1.823 2.521 ( -4.233 -2.444 -0.634) 4.929 2.620 ( -2.847 -1.643 -0.248) 3.296 2.652 ( 0.732 0.423 1.293) 1.545 2.795 ( -5.215 -3.011 2.817) 6.649 2.832 ( 3.735 2.157 3.337) 5.453 2.866 ( 2.740 1.582 1.554) 3.525 2.956 ( -5.674 -3.276 2.490) 7.009 3.016 ( 0.847 0.489 -0.980) 1.385 3.146 ( -0.858 -0.495 0.470) 1.097 3.200 ( 2.091 1.207 -0.891) 2.573 3.215 ( 0.475 0.274 2.788) 2.841 3.284 ( -0.766 -0.442 0.603) 1.070 3.306 ( -3.523 -2.034 0.659) 4.121 3.319 ( -2.672 -1.542 1.578) 3.465 3.387 ( -0.200 -0.116 3.017) 3.026 3.407 ( 1.268 0.732 -0.945) 1.742 3.525 ( -1.429 -0.825 -2.117) 2.684 3.548 ( -3.140 -1.813 0.196) 3.631 3.603 ( 1.073 0.620 -2.850) 3.108 3.662 ( -0.145 -0.084 2.277) 2.283 3.667 ( 0.291 0.168 -3.010) 3.029 3.771 ( -0.347 -0.201 0.070) 0.407 3.790 ( 0.514 0.297 1.366) 1.489 3.859 ( 0.486 0.280 3.799) 3.840 3.930 ( 3.132 1.808 1.310) 3.846 4.031 ( -4.241 -2.449 -0.243) 4.904 4.101 ( -1.163 -0.671 4.257) 4.464 4.185 ( 0.828 0.478 -5.944) 6.021 4.206 ( -1.496 -0.864 0.460) 1.788 4.291 ( -0.406 -0.234 -6.396) 6.413 4.432 ( 0.836 0.482 1.920) 2.149 4.530 ( -1.243 -0.717 1.453) 2.042 4.702 ( -0.044 -0.026 4.343) 4.343 4.883 ( 3.138 1.812 -5.360) 6.470 4.900 ( 4.134 2.387 -2.722) 5.495 4.974 ( -1.606 -0.927 -3.883) 4.303 5.088 ( -0.086 -0.050 -1.856) 1.859 5.253 ( -2.100 -1.212 -5.657) 6.155 5.280 ( 1.175 0.679 0.036) 1.358 5.299 ( 1.887 1.090 -4.273) 4.796 5.324 ( 0.122 0.070 -5.207) 5.209 5.360 ( -2.354 -1.359 -2.702) 3.833 5.454 ( 2.918 1.685 2.282) 4.069 5.581 ( -2.434 -1.405 7.581) 8.085 5.723 ( 4.088 2.360 -1.447) 4.937 5.844 ( -2.391 -1.381 0.524) 2.811 6.304 ( -0.616 -0.356 1.281) 1.465 6.353 ( 0.193 0.111 -0.324) 0.393 6.353 ( -0.912 -0.526 1.008) 1.458 6.420 ( -0.322 -0.186 1.095) 1.157 6.536 ( 0.576 0.332 -1.377) 1.529 6.574 ( 0.871 0.503 -2.437) 2.637 9.747 ( 0.160 0.092 0.003) 0.185 9.773 ( 1.159 0.669 0.244) 1.360 9.822 ( 0.100 0.058 -0.173) 0.208 9.832 ( -1.011 -0.584 0.841) 1.439 9.840 ( 1.094 0.632 1.653) 2.080 9.933 ( 0.058 0.033 -0.534) 0.539 9.940 ( 0.686 0.396 0.685) 1.047 9.990 ( 0.735 0.424 0.434) 0.953 10.082 ( -2.051 -1.184 -1.859) 3.011 10.118 ( 1.114 0.643 -1.926) 2.316 10.131 ( -1.147 -0.662 -1.964) 2.369 10.156 ( -1.452 -0.838 -2.126) 2.707 10.475 ( -0.158 -0.091 7.922) 7.924 10.551 ( -0.912 -0.526 2.926) 3.109 10.618 ( 0.343 0.198 1.798) 1.841 10.967 ( 0.519 0.299 0.661) 0.892 11.057 ( 2.001 1.155 -0.418) 2.348 11.122 ( -2.443 -1.410 -1.538) 3.213 11.134 ( 0.609 0.352 -1.319) 1.495 11.143 ( 0.270 0.156 -3.904) 3.917 11.425 ( 1.009 0.583 2.486) 2.746 11.495 ( 5.540 3.199 2.656) 6.927 11.509 ( -1.243 -0.717 6.254) 6.417 11.590 ( 0.114 0.066 3.552) 3.555 11.882 ( -4.572 -2.640 0.716) 5.328 12.113 ( 5.991 3.459 -2.544) 7.370 12.166 ( -0.917 -0.530 -2.943) 3.128 12.199 ( -0.316 -0.183 -2.443) 2.470 12.334 ( -5.160 -2.979 -4.512) 7.474 12.503 ( 0.837 0.483 -8.213) 8.270 15.454 ( -0.023 -0.013 1.165) 1.165 15.493 ( 1.033 0.596 0.836) 1.456 15.559 ( -0.811 -0.468 1.027) 1.390 15.612 ( 0.337 0.195 -1.511) 1.560 15.630 ( 1.354 0.782 -1.017) 1.865 15.673 ( -1.630 -0.941 -1.278) 2.275 19.229 ( -0.551 -0.318 1.700) 1.815 19.296 ( -0.654 -0.378 1.320) 1.521 19.392 ( 0.163 0.094 1.422) 1.434 19.551 ( -0.397 -0.229 -1.442) 1.512 19.623 ( 0.927 0.535 -3.589) 3.745 19.630 ( 0.591 0.341 -2.536) 2.626 20.602 ( 3.508 2.025 7.671) 8.675 20.604 ( 2.630 1.518 2.985) 4.258 20.723 ( -2.718 -1.569 4.886) 5.807 20.837 ( -2.378 -1.373 0.470) 2.785 20.905 ( -0.981 -0.566 2.981) 3.189 20.915 ( -0.094 -0.054 4.197) 4.198 21.093 ( -1.845 -1.065 7.899) 8.182 21.421 ( 6.123 3.535 -2.265) 7.424 21.709 ( -4.895 -2.826 -8.535) 10.237 21.984 ( 4.162 2.403 -13.655) 14.476 22.374 ( 1.676 0.967 -19.751) 19.845 22.728 ( -1.400 -0.808 -17.706) 17.779 24.382 ( -0.592 -0.342 4.277) 4.332 24.461 ( 1.314 0.758 3.819) 4.109 24.534 ( -2.600 -1.501 5.604) 6.357 24.582 ( -0.057 -0.033 0.712) 0.715 24.647 ( 0.736 0.425 0.149) 0.863 24.725 ( 0.773 0.446 -0.522) 1.034 27.430 ( 0.037 0.021 0.854) 0.855 27.440 ( 0.601 0.347 1.152) 1.345 27.465 ( -0.477 -0.275 0.969) 1.115 27.476 ( 0.216 0.125 1.164) 1.191 27.479 ( -0.360 -0.208 0.946) 1.033 27.586 ( -0.896 -0.517 0.753) 1.280 ======================= Grid point 37 (9/20) ======================= q-point: ( 0.20 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 6.753 11.696 10.364) 17.024 0.848 ( 8.238 14.269 6.474) 17.703 1.222 ( 2.425 4.200 5.843) 7.593 1.255 ( -1.004 -1.740 6.145) 6.465 1.346 ( 1.826 3.162 2.575) 4.468 1.426 ( -4.937 -8.550 5.427) 11.266 1.510 ( -1.982 -3.432 0.614) 4.011 1.683 ( 3.693 6.396 4.622) 8.712 1.684 ( -1.924 -3.332 0.804) 3.931 1.794 ( 1.197 2.074 3.126) 3.938 1.825 ( -0.513 -0.889 1.109) 1.511 1.831 ( -0.350 -0.606 0.854) 1.104 1.981 ( 0.300 0.520 5.819) 5.850 2.011 ( 0.001 0.002 -2.070) 2.070 2.041 ( 0.095 0.165 5.648) 5.651 2.131 ( 1.462 2.533 -2.882) 4.106 2.170 ( 1.308 2.265 2.811) 3.839 2.187 ( 0.353 0.611 2.521) 2.618 2.254 ( 0.770 1.333 -0.251) 1.560 2.281 ( 0.291 0.504 -1.129) 1.270 2.328 ( 1.662 2.879 0.272) 3.335 2.349 ( -0.138 -0.240 1.796) 1.817 2.373 ( 0.795 1.377 -1.848) 2.438 2.455 ( -0.144 -0.249 2.839) 2.853 2.456 ( -0.430 -0.745 -1.971) 2.151 2.542 ( -0.263 -0.456 -0.828) 0.981 2.567 ( -0.835 -1.446 -2.220) 2.777 2.612 ( -0.136 -0.235 1.238) 1.268 2.678 ( 0.012 0.021 1.271) 1.271 2.785 ( 0.815 1.412 2.184) 2.725 2.847 ( 0.131 0.227 1.640) 1.661 2.872 ( -0.027 -0.046 0.245) 0.251 2.971 ( -1.545 -2.676 0.396) 3.115 3.022 ( -2.235 -3.871 0.204) 4.475 3.162 ( 0.231 0.400 -0.730) 0.864 3.176 ( -0.674 -1.168 1.989) 2.403 3.181 ( -0.578 -1.001 1.346) 1.774 3.308 ( -0.947 -1.641 3.180) 3.702 3.316 ( -2.002 -3.468 0.428) 4.027 3.334 ( -1.120 -1.941 -0.050) 2.242 3.398 ( 0.575 0.996 0.581) 1.289 3.419 ( 0.678 1.174 -2.104) 2.502 3.555 ( -1.109 -1.921 -0.377) 2.250 3.562 ( -1.155 -2.001 1.425) 2.714 3.606 ( 0.505 0.875 -2.604) 2.793 3.615 ( -1.300 -2.252 0.180) 2.606 3.655 ( -0.976 -1.690 -0.490) 2.012 3.772 ( -0.244 -0.422 -0.037) 0.489 3.795 ( 0.733 1.270 2.891) 3.241 3.877 ( 1.298 2.249 3.807) 4.608 3.898 ( 1.120 1.940 -0.340) 2.266 4.059 ( -2.086 -3.613 -1.145) 4.327 4.118 ( -1.549 -2.683 5.189) 6.044 4.164 ( 0.563 0.975 -6.406) 6.504 4.213 ( -1.454 -2.518 -2.668) 3.946 4.321 ( 0.145 0.251 -0.333) 0.441 4.387 ( -0.268 -0.464 -0.958) 1.098 4.612 ( 0.758 1.313 4.250) 4.513 4.679 ( 0.692 1.198 -2.807) 3.130 4.795 ( -0.398 -0.690 3.472) 3.563 4.888 ( 2.370 4.105 -6.136) 7.754 4.984 ( 0.213 0.370 -3.587) 3.613 5.154 ( 2.038 3.531 -3.219) 5.194 5.203 ( 0.478 0.828 -2.246) 2.440 5.273 ( -2.174 -3.766 -4.432) 6.209 5.309 ( 0.383 0.663 -5.344) 5.399 5.324 ( 0.553 0.958 -3.659) 3.823 5.401 ( -0.110 -0.191 0.090) 0.238 5.411 ( 0.880 1.524 1.536) 2.336 5.593 ( -1.537 -2.662 7.813) 8.396 5.694 ( 2.684 4.650 -1.796) 5.662 5.861 ( -1.224 -2.119 0.448) 2.488 6.313 ( -0.471 -0.816 0.671) 1.156 6.338 ( -0.522 -0.904 0.757) 1.290 6.359 ( -0.479 -0.829 0.545) 1.101 6.443 ( 0.439 0.761 1.109) 1.415 6.512 ( -0.162 -0.280 -2.248) 2.271 6.575 ( 1.028 1.781 -2.131) 2.962 9.749 ( 0.216 0.374 0.080) 0.440 9.763 ( 0.672 1.164 0.077) 1.347 9.827 ( 0.844 1.462 0.991) 1.958 9.830 ( 0.535 0.926 -0.142) 1.079 9.842 ( -0.649 -1.124 1.247) 1.799 9.908 ( -0.447 -0.773 0.447) 0.999 9.965 ( -0.666 -1.154 -0.023) 1.333 9.967 ( 1.385 2.400 0.245) 2.782 10.100 ( -1.543 -2.672 -1.691) 3.518 10.106 ( 0.322 0.558 -1.826) 1.936 10.144 ( -0.402 -0.697 -2.245) 2.385 10.171 ( -0.645 -1.118 -2.142) 2.501 10.479 ( -0.316 -0.547 8.277) 8.301 10.552 ( -0.948 -1.642 3.334) 3.836 10.619 ( 0.399 0.690 1.809) 1.977 10.971 ( 1.267 2.194 0.427) 2.569 11.034 ( -0.153 -0.264 0.494) 0.581 11.124 ( -0.467 -0.809 -0.846) 1.261 11.141 ( -0.579 -1.003 -1.783) 2.126 11.141 ( 0.444 0.769 -4.193) 4.286 11.411 ( 1.047 1.813 1.268) 2.448 11.467 ( 4.255 7.370 0.833) 8.551 11.506 ( -1.422 -2.463 5.826) 6.483 11.604 ( 1.137 1.970 5.571) 6.018 11.908 ( -3.904 -6.763 0.703) 7.840 12.082 ( 4.071 7.051 -2.104) 8.410 12.178 ( -0.288 -0.500 -2.062) 2.141 12.189 ( -0.990 -1.714 -3.314) 3.860 12.424 ( -2.213 -3.832 -2.734) 5.201 12.439 ( 0.081 0.140 -10.812) 10.814 15.452 ( -0.101 -0.176 1.147) 1.164 15.489 ( 0.899 1.556 0.797) 1.966 15.565 ( -0.602 -1.042 1.066) 1.607 15.606 ( 0.384 0.666 -1.096) 1.339 15.622 ( 0.594 1.029 -1.528) 1.936 15.684 ( -0.945 -1.637 -1.141) 2.208 19.224 ( -0.774 -1.341 1.721) 2.316 19.331 ( 0.553 0.958 1.792) 2.106 19.373 ( -0.352 -0.610 0.829) 1.088 19.535 ( -1.350 -2.338 -1.699) 3.190 19.622 ( 1.111 1.925 -3.216) 3.909 19.628 ( 0.618 1.071 -2.414) 2.712 20.564 ( 1.644 2.847 4.335) 5.441 20.592 ( 1.949 3.375 6.276) 7.388 20.740 ( -1.409 -2.440 4.233) 5.085 20.857 ( -2.584 -4.475 3.802) 6.415 20.933 ( 2.356 4.080 -1.257) 4.876 20.935 ( -0.200 -0.346 3.031) 3.057 21.100 ( -2.217 -3.840 8.887) 9.931 21.364 ( 3.693 6.396 -1.023) 7.456 21.737 ( -3.434 -5.947 -8.566) 10.979 21.955 ( 3.324 5.758 -12.709) 14.343 22.377 ( 3.593 6.223 -24.822) 25.841 22.716 ( -2.679 -4.640 -14.311) 15.281 24.398 ( -0.064 -0.111 4.214) 4.216 24.438 ( 0.139 0.240 3.590) 3.601 24.550 ( -1.856 -3.214 5.852) 6.930 24.599 ( 0.181 0.313 0.649) 0.743 24.628 ( 0.325 0.564 -0.104) 0.659 24.724 ( 0.844 1.461 -0.221) 1.702 27.432 ( 0.172 0.298 1.038) 1.094 27.434 ( 0.146 0.254 0.963) 1.007 27.470 ( -0.194 -0.336 1.005) 1.077 27.470 ( 0.195 0.338 0.759) 0.854 27.483 ( -0.373 -0.645 1.223) 1.432 27.595 ( -0.820 -1.421 1.180) 2.020 ======================= Grid point 38 (10/20) ======================= q-point: ( 0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -1.426 2.470 10.670) 11.044 1.055 ( -1.343 2.326 2.888) 3.944 1.174 ( -4.760 8.245 7.736) 12.267 1.195 ( -0.806 1.396 0.608) 1.723 1.314 ( 2.717 -4.706 6.985) 8.849 1.399 ( -0.296 0.512 2.826) 2.887 1.445 ( 4.753 -8.232 3.815) 10.242 1.677 ( -0.834 1.445 -0.714) 1.815 1.764 ( -1.310 2.269 2.702) 3.764 1.779 ( 2.299 -3.981 -1.645) 4.883 1.822 ( 0.094 -0.162 1.161) 1.176 1.823 ( 0.277 -0.480 -0.287) 0.624 1.993 ( -0.914 1.583 11.198) 11.346 1.993 ( -2.650 4.590 -2.623) 5.914 2.110 ( -0.256 0.444 1.312) 1.409 2.182 ( 1.142 -1.977 -1.317) 2.636 2.192 ( -0.928 1.608 3.396) 3.870 2.214 ( 1.018 -1.764 2.400) 3.148 2.236 ( -0.634 1.099 1.093) 1.675 2.313 ( -0.080 0.138 0.891) 0.905 2.344 ( -0.442 0.765 -2.462) 2.616 2.388 ( 0.540 -0.935 0.584) 1.227 2.398 ( 0.229 -0.396 -3.537) 3.566 2.415 ( 0.395 -0.684 -4.103) 4.178 2.427 ( 1.173 -2.031 -0.998) 2.549 2.547 ( -0.719 1.246 1.099) 1.810 2.555 ( -1.776 3.076 0.721) 3.624 2.569 ( 0.637 -1.104 -1.591) 2.039 2.688 ( -1.038 1.797 1.152) 2.374 2.784 ( -1.144 1.982 4.818) 5.333 2.847 ( 1.282 -2.220 5.453) 6.025 2.896 ( -0.503 0.871 3.091) 3.251 2.921 ( -0.774 1.341 2.593) 3.020 2.972 ( 2.388 -4.136 1.270) 4.942 3.150 ( -0.395 0.685 1.160) 1.404 3.177 ( 1.291 -2.237 3.081) 4.021 3.197 ( 0.433 -0.750 -1.181) 1.464 3.240 ( 1.484 -2.570 1.110) 3.169 3.305 ( -0.285 0.493 2.138) 2.212 3.306 ( -0.260 0.450 1.496) 1.583 3.418 ( -1.617 2.800 3.611) 4.847 3.451 ( -1.473 2.551 -1.907) 3.509 3.513 ( 1.040 -1.801 1.090) 2.347 3.514 ( 0.428 -0.741 -4.352) 4.435 3.596 ( 0.560 -0.970 -0.187) 1.135 3.616 ( 1.524 -2.640 1.163) 3.262 3.645 ( 0.320 -0.554 -5.975) 6.009 3.764 ( 0.277 -0.479 -0.451) 0.714 3.809 ( -0.262 0.454 2.827) 2.875 3.900 ( -1.748 3.028 3.463) 4.921 3.960 ( 0.128 -0.222 1.682) 1.701 3.987 ( 0.400 -0.692 -0.586) 0.991 4.080 ( 0.670 -1.161 6.717) 6.850 4.181 ( 0.289 -0.501 -3.181) 3.233 4.186 ( 0.195 -0.338 -4.607) 4.624 4.325 ( -1.374 2.380 -5.322) 5.989 4.385 ( 1.462 -2.533 -1.571) 3.319 4.620 ( -3.636 6.297 2.107) 7.571 4.710 ( -0.291 0.503 4.226) 4.266 4.783 ( 3.467 -6.006 -0.766) 6.977 4.904 ( 1.575 -2.728 -2.998) 4.349 5.040 ( -3.080 5.335 -6.734) 9.126 5.153 ( -0.576 0.997 -4.997) 5.127 5.210 ( 0.080 -0.139 -4.337) 4.340 5.265 ( 0.234 -0.405 -2.501) 2.545 5.306 ( 0.439 -0.761 -5.248) 5.321 5.319 ( 0.799 -1.384 -4.826) 5.084 5.391 ( -2.036 3.527 0.134) 4.075 5.474 ( 0.084 -0.145 2.893) 2.898 5.531 ( 1.434 -2.484 6.563) 7.162 5.768 ( -0.804 1.393 -1.085) 1.940 5.816 ( 0.551 -0.955 0.217) 1.123 6.303 ( -0.196 0.340 1.793) 1.835 6.325 ( 0.765 -1.325 1.763) 2.334 6.354 ( -0.022 0.039 -0.106) 0.115 6.450 ( -1.276 2.211 0.037) 2.553 6.509 ( 1.207 -2.091 -1.184) 2.689 6.595 ( -0.434 0.752 -1.872) 2.064 9.753 ( -0.176 0.305 0.226) 0.419 9.786 ( -0.272 0.470 0.373) 0.659 9.809 ( 0.432 -0.748 0.654) 1.084 9.851 ( -1.161 2.010 -0.431) 2.361 9.852 ( -0.225 0.390 2.112) 2.160 9.914 ( 0.890 -1.541 -0.470) 1.841 9.922 ( 0.973 -1.685 0.229) 1.959 10.013 ( -0.870 1.507 0.212) 1.753 10.058 ( 0.542 -0.938 -0.985) 1.464 10.110 ( 0.371 -0.642 -1.439) 1.619 10.146 ( -0.161 0.278 -2.399) 2.420 10.148 ( -0.400 0.693 -2.322) 2.456 10.484 ( -0.537 0.931 6.233) 6.325 10.525 ( 0.902 -1.562 3.677) 4.095 10.627 ( -0.212 0.367 1.484) 1.543 10.997 ( -1.442 2.497 0.628) 2.951 11.064 ( 0.724 -1.254 -1.470) 2.064 11.072 ( 1.138 -1.971 -0.023) 2.276 11.141 ( -0.084 0.145 -0.790) 0.807 11.150 ( -0.202 0.350 -4.481) 4.500 11.434 ( -0.265 0.458 3.513) 3.553 11.468 ( 0.986 -1.707 5.227) 5.586 11.572 ( -1.092 1.892 7.886) 8.183 11.641 ( -2.670 4.625 -0.530) 5.366 11.798 ( 2.711 -4.695 0.248) 5.427 12.161 ( -0.052 0.090 -2.784) 2.786 12.176 ( 0.739 -1.279 -2.232) 2.677 12.218 ( -2.730 4.729 -3.315) 6.388 12.315 ( -0.602 1.042 -3.823) 4.008 12.449 ( 2.597 -4.499 -8.045) 9.576 15.450 ( 0.116 -0.201 1.206) 1.228 15.514 ( -0.649 1.123 0.848) 1.549 15.546 ( 0.429 -0.742 0.935) 1.268 15.617 ( -0.232 0.402 -1.040) 1.139 15.634 ( 0.348 -0.602 -0.394) 0.799 15.661 ( -0.074 0.128 -2.351) 2.356 19.208 ( 0.468 -0.810 1.735) 1.971 19.332 ( -1.591 2.755 1.527) 3.529 19.381 ( 0.615 -1.065 1.642) 2.051 19.500 ( 1.673 -2.898 -1.854) 3.825 19.641 ( -0.299 0.518 -2.773) 2.837 19.643 ( -0.325 0.563 -3.204) 3.269 20.633 ( -1.076 1.863 4.472) 4.963 20.644 ( -0.774 1.341 7.793) 7.945 20.697 ( 0.285 -0.494 6.071) 6.098 20.775 ( 2.705 -4.686 4.091) 6.783 20.919 ( -2.694 4.666 2.252) 5.840 21.007 ( -2.114 3.662 0.188) 4.232 21.037 ( 2.165 -3.751 6.354) 7.690 21.486 ( -1.534 2.658 -3.572) 4.709 21.623 ( 2.533 -4.388 -7.020) 8.657 22.029 ( -0.730 1.264 -15.923) 15.990 22.450 ( -3.379 5.853 -16.502) 17.832 22.642 ( 3.705 -6.417 -17.315) 18.834 24.397 ( -0.892 1.546 4.382) 4.731 24.446 ( 1.096 -1.898 4.089) 4.639 24.509 ( 0.300 -0.519 5.018) 5.054 24.603 ( -0.827 1.433 0.503) 1.729 24.636 ( 0.637 -1.103 0.021) 1.274 24.741 ( -0.361 0.625 -0.273) 0.771 27.435 ( -0.257 0.446 0.978) 1.106 27.445 ( 0.055 -0.096 1.253) 1.258 27.453 ( 0.293 -0.508 1.069) 1.220 27.476 ( 0.021 -0.036 0.875) 0.876 27.477 ( 0.013 -0.023 1.182) 1.182 27.582 ( -0.018 0.032 0.055) 0.066 ======================= Grid point 62 (11/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -0.000 0.000 17.147) 17.147 0.758 ( 0.000 -0.000 17.147) 17.147 1.257 ( -0.000 0.000 -2.695) 2.695 1.257 ( 0.000 0.000 -2.695) 2.695 1.426 ( 0.000 0.000 26.169) 26.169 1.542 ( 0.000 0.000 -0.346) 0.346 1.542 ( 0.000 0.000 -0.346) 0.346 1.685 ( 0.000 -0.000 -8.818) 8.818 1.685 ( -0.000 0.000 -8.818) 8.818 1.857 ( 0.000 0.000 1.002) 1.002 1.971 ( -0.000 0.000 10.655) 10.655 2.004 ( 0.000 0.000 0.274) 0.274 2.047 ( -0.000 -0.000 6.460) 6.460 2.047 ( 0.000 -0.000 6.460) 6.460 2.115 ( 0.000 -0.000 -1.884) 1.884 2.149 ( -0.000 0.000 1.657) 1.657 2.149 ( 0.000 0.000 1.657) 1.657 2.286 ( 0.000 -0.000 6.934) 6.934 2.328 ( 0.000 0.000 4.247) 4.247 2.339 ( 0.000 0.000 4.726) 4.726 2.339 ( 0.000 0.000 4.726) 4.726 2.343 ( -0.000 0.000 5.245) 5.245 2.509 ( -0.000 -0.000 14.339) 14.339 2.515 ( -0.000 0.000 2.435) 2.435 2.515 ( 0.000 -0.000 2.435) 2.435 2.548 ( 0.000 -0.000 -2.127) 2.127 2.548 ( -0.000 -0.000 -2.127) 2.127 2.628 ( 0.000 -0.000 -11.816) 11.816 2.670 ( 0.000 0.000 -2.239) 2.239 2.670 ( -0.000 0.000 -2.239) 2.239 2.704 ( 0.000 0.000 -3.889) 3.889 2.846 ( -0.000 0.000 -0.864) 0.864 2.846 ( 0.000 0.000 -0.864) 0.864 2.997 ( 0.000 -0.000 -6.188) 6.188 2.997 ( 0.000 -0.000 -6.188) 6.188 3.253 ( 0.000 -0.000 -11.770) 11.770 3.322 ( 0.000 -0.000 2.826) 2.826 3.322 ( -0.000 0.000 2.826) 2.826 3.374 ( -0.000 0.000 0.169) 0.169 3.374 ( 0.000 0.000 0.169) 0.169 3.405 ( 0.000 -0.000 4.914) 4.914 3.462 ( -0.000 0.000 4.017) 4.017 3.538 ( 0.000 0.000 0.438) 0.438 3.659 ( 0.000 0.000 0.134) 0.134 3.659 ( 0.000 0.000 0.134) 0.134 3.661 ( -0.000 0.000 1.380) 1.380 3.661 ( 0.000 0.000 1.380) 1.380 3.820 ( 0.000 0.000 2.025) 2.025 3.820 ( 0.000 0.000 2.025) 2.025 3.871 ( -0.000 -0.000 0.475) 0.475 3.871 ( 0.000 -0.000 0.475) 0.475 3.943 ( 0.000 -0.000 -5.383) 5.383 3.986 ( 0.000 0.000 -13.787) 13.787 4.134 ( -0.000 -0.000 -9.343) 9.343 4.367 ( 0.000 0.000 -1.714) 1.714 4.427 ( 0.000 -0.000 -6.573) 6.573 4.531 ( -0.000 0.000 9.411) 9.411 4.531 ( 0.000 0.000 9.411) 9.411 4.708 ( 0.000 0.000 2.212) 2.212 4.708 ( -0.000 -0.000 2.212) 2.212 4.947 ( 0.000 0.000 -3.438) 3.438 4.947 ( 0.000 0.000 -3.438) 3.438 4.980 ( 0.000 0.000 12.048) 12.048 5.063 ( 0.000 0.000 -8.423) 8.423 5.063 ( 0.000 0.000 -8.423) 8.423 5.353 ( -0.000 0.000 3.905) 3.905 5.353 ( 0.000 0.000 3.905) 3.905 5.410 ( 0.000 -0.000 0.168) 0.168 5.410 ( 0.000 0.000 0.168) 0.168 5.445 ( -0.000 -0.000 -8.926) 8.926 5.820 ( 0.000 -0.000 6.553) 6.553 5.918 ( 0.000 0.000 0.378) 0.378 6.330 ( 0.000 0.000 -0.553) 0.553 6.330 ( -0.000 0.000 -0.553) 0.553 6.405 ( 0.000 -0.000 -3.777) 3.777 6.405 ( 0.000 -0.000 -3.777) 3.777 6.467 ( -0.000 -0.000 1.565) 1.565 6.482 ( -0.000 -0.000 1.915) 1.915 9.737 ( 0.000 -0.000 0.399) 0.399 9.737 ( 0.000 0.000 0.399) 0.399 9.780 ( 0.000 -0.000 -0.800) 0.800 9.780 ( 0.000 0.000 -0.800) 0.800 9.922 ( 0.000 -0.000 1.562) 1.562 9.962 ( 0.000 0.000 1.862) 1.862 9.962 ( 0.000 -0.000 1.862) 1.862 10.010 ( 0.000 0.000 3.924) 3.924 10.029 ( 0.000 0.000 -3.055) 3.055 10.101 ( 0.000 0.000 -3.877) 3.877 10.101 ( 0.000 0.000 -3.877) 3.877 10.168 ( -0.000 0.000 -3.002) 3.002 10.702 ( 0.000 -0.000 6.802) 6.802 10.702 ( 0.000 0.000 6.802) 6.802 10.920 ( 0.000 0.000 -0.799) 0.799 10.920 ( 0.000 0.000 -0.799) 0.799 10.939 ( 0.000 -0.000 6.069) 6.069 11.088 ( -0.000 0.000 -1.126) 1.126 11.088 ( 0.000 0.000 -1.126) 1.126 11.118 ( -0.000 0.000 -3.370) 3.370 11.118 ( -0.000 0.000 -3.370) 3.370 11.164 ( -0.000 0.000 -2.781) 2.781 11.716 ( 0.000 0.000 7.521) 7.521 11.716 ( 0.000 0.000 7.521) 7.521 12.031 ( 0.000 0.000 -6.996) 6.996 12.031 ( -0.000 -0.000 -6.996) 6.996 12.043 ( 0.000 0.000 0.146) 0.146 12.143 ( 0.000 0.000 -4.620) 4.620 12.222 ( 0.000 0.000 5.886) 5.886 12.447 ( 0.000 0.000 -3.911) 3.911 15.473 ( -0.000 0.000 1.361) 1.361 15.473 ( -0.000 0.000 1.361) 1.361 15.550 ( 0.000 0.000 -2.019) 2.019 15.550 ( -0.000 0.000 -2.019) 2.019 15.632 ( 0.000 0.000 2.160) 2.160 15.716 ( 0.000 0.000 -1.472) 1.472 19.325 ( 0.000 -0.000 3.335) 3.335 19.325 ( 0.000 -0.000 3.335) 3.335 19.455 ( 0.000 0.000 1.905) 1.905 19.489 ( 0.000 -0.000 -3.758) 3.758 19.489 ( 0.000 0.000 -3.758) 3.758 19.547 ( -0.000 0.000 -2.399) 2.399 20.608 ( 0.000 0.000 3.877) 3.877 20.608 ( 0.000 0.000 3.877) 3.877 20.744 ( -0.000 0.000 -2.298) 2.298 20.744 ( -0.000 0.000 -2.298) 2.298 21.084 ( -0.000 0.000 7.902) 7.902 21.084 ( -0.000 0.000 7.902) 7.902 21.286 ( -0.000 0.000 5.478) 5.478 21.559 ( -0.000 0.000 19.406) 19.406 21.596 ( -0.000 0.000 -14.080) 14.080 21.596 ( -0.000 0.000 -14.080) 14.080 21.597 ( 0.000 0.000 -7.621) 7.621 22.468 ( 0.000 0.000 -19.570) 19.570 24.504 ( -0.000 0.000 3.581) 3.581 24.504 ( 0.000 -0.000 3.581) 3.581 24.588 ( 0.000 0.000 -0.546) 0.546 24.588 ( -0.000 0.000 -0.546) 0.546 24.681 ( 0.000 0.000 0.822) 0.822 24.721 ( 0.000 0.000 -0.870) 0.870 27.453 ( -0.000 -0.000 1.131) 1.131 27.453 ( -0.000 0.000 1.131) 1.131 27.471 ( 0.000 0.000 0.425) 0.425 27.471 ( 0.000 0.000 0.425) 0.425 27.557 ( 0.000 -0.000 2.717) 2.717 27.689 ( 0.000 0.000 -2.916) 2.916 ======================= Grid point 63 (12/20) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 7.262 4.193 12.737) 15.249 0.872 ( 8.480 4.896 14.474) 17.475 1.289 ( 2.249 1.299 -2.856) 3.861 1.303 ( 3.169 1.830 -0.809) 3.748 1.422 ( 0.039 0.022 11.682) 11.682 1.529 ( -1.340 -0.773 0.304) 1.576 1.647 ( 5.707 3.295 6.195) 9.044 1.660 ( -2.002 -1.156 -3.811) 4.457 1.693 ( 1.783 1.030 -5.589) 5.957 1.799 ( -4.228 -2.441 1.449) 5.093 1.942 ( -5.967 -3.445 5.041) 8.537 1.957 ( -1.502 -0.867 7.745) 7.937 2.040 ( -3.932 -2.270 0.818) 4.614 2.041 ( 1.734 1.001 -0.101) 2.005 2.105 ( 4.224 2.439 8.950) 10.193 2.128 ( -0.373 -0.215 -0.913) 1.009 2.187 ( 1.646 0.950 -1.089) 2.190 2.255 ( -3.319 -1.916 5.301) 6.542 2.281 ( -0.702 -0.405 3.545) 3.637 2.291 ( -2.056 -1.187 2.633) 3.545 2.326 ( 0.713 0.412 1.939) 2.107 2.376 ( 0.280 0.162 3.147) 3.163 2.439 ( -6.764 -3.905 -1.019) 7.877 2.475 ( -2.268 -1.309 -3.393) 4.286 2.534 ( -2.910 -1.680 0.806) 3.455 2.560 ( 1.660 0.958 7.829) 8.060 2.565 ( 0.848 0.489 1.986) 2.214 2.648 ( 3.922 2.264 3.310) 5.610 2.656 ( 1.966 1.135 -1.778) 2.884 2.748 ( 5.545 3.202 -2.374) 6.829 2.778 ( 4.290 2.477 0.876) 5.030 2.867 ( 1.056 0.609 -1.312) 1.791 2.888 ( 3.031 1.750 -2.272) 4.173 3.030 ( 2.797 1.615 -6.126) 6.926 3.051 ( 0.441 0.254 -4.138) 4.169 3.230 ( -2.146 -1.239 -4.653) 5.272 3.273 ( -3.018 -1.742 1.537) 3.809 3.304 ( -0.461 -0.266 -3.699) 3.738 3.330 ( 0.009 0.005 2.591) 2.591 3.376 ( -0.039 -0.022 -0.129) 0.136 3.427 ( -0.889 -0.513 1.611) 1.910 3.444 ( -1.032 -0.596 6.437) 6.547 3.498 ( -1.358 -0.784 -0.999) 1.860 3.641 ( -1.294 -0.747 0.692) 1.647 3.646 ( -1.210 -0.698 3.326) 3.607 3.708 ( -0.049 -0.029 3.400) 3.401 3.709 ( 1.712 0.988 1.758) 2.646 3.796 ( -0.964 -0.556 1.000) 1.496 3.823 ( 0.071 0.041 1.321) 1.324 3.856 ( -0.179 -0.103 -1.743) 1.755 3.874 ( 1.086 0.627 -0.107) 1.259 3.960 ( 1.145 0.661 -6.325) 6.462 4.003 ( 0.863 0.498 -12.513) 12.553 4.049 ( -4.725 -2.728 -5.850) 7.999 4.353 ( -1.292 -0.746 1.581) 2.173 4.425 ( -0.843 -0.487 1.278) 1.607 4.509 ( -1.234 -0.713 7.897) 8.025 4.530 ( 0.763 0.440 2.309) 2.472 4.697 ( -0.557 -0.322 3.739) 3.794 4.750 ( 3.199 1.847 0.105) 3.696 4.891 ( -3.498 -2.019 -0.582) 4.081 4.950 ( -0.760 -0.439 1.607) 1.831 4.976 ( 1.350 0.780 -5.999) 6.198 5.091 ( 2.169 1.253 -7.806) 8.198 5.141 ( 3.058 1.766 -5.091) 6.196 5.261 ( -5.469 -3.157 -3.244) 7.099 5.326 ( -1.451 -0.838 3.062) 3.490 5.385 ( -2.109 -1.217 -0.648) 2.520 5.434 ( 1.924 1.111 1.254) 2.552 5.539 ( 5.490 3.170 -3.605) 7.293 5.798 ( -1.927 -1.113 6.129) 6.520 5.898 ( -1.583 -0.914 -0.009) 1.828 6.330 ( 0.168 0.097 0.532) 0.566 6.339 ( 0.748 0.432 0.145) 0.875 6.405 ( -0.319 -0.184 -0.488) 0.611 6.429 ( 1.240 0.716 -3.183) 3.490 6.481 ( 1.099 0.635 -1.291) 1.810 6.481 ( 0.186 0.107 1.168) 1.188 9.744 ( 0.481 0.278 0.569) 0.795 9.751 ( 1.136 0.656 0.674) 1.475 9.793 ( 0.799 0.462 -0.916) 1.301 9.803 ( 1.878 1.084 -0.807) 2.314 9.936 ( 0.918 0.530 1.553) 1.880 9.944 ( -2.527 -1.459 3.244) 4.363 9.957 ( -0.500 -0.289 1.911) 1.997 9.981 ( -0.145 -0.084 1.857) 1.865 10.038 ( 0.708 0.409 -2.942) 3.054 10.084 ( -1.510 -0.872 -3.405) 3.826 10.095 ( -0.411 -0.237 -3.513) 3.545 10.135 ( -2.082 -1.202 -3.456) 4.210 10.690 ( -0.897 -0.518 7.051) 7.126 10.703 ( 0.058 0.033 6.615) 6.616 10.765 ( -4.955 -2.861 10.718) 12.149 10.935 ( 1.158 0.669 -1.293) 1.860 11.018 ( 0.930 0.537 -5.860) 5.957 11.055 ( -1.682 -0.971 -0.998) 2.184 11.096 ( 0.586 0.338 -1.185) 1.364 11.107 ( -0.779 -0.450 -2.909) 3.045 11.281 ( 7.953 4.592 -2.587) 9.541 11.289 ( 9.631 5.561 -2.674) 11.438 11.694 ( -1.751 -1.011 7.205) 7.483 11.731 ( 0.964 0.556 7.823) 7.902 11.981 ( -3.987 -2.302 -5.367) 7.071 11.984 ( 0.589 0.340 -1.012) 1.219 12.129 ( -1.031 -0.595 -4.076) 4.246 12.149 ( 3.708 2.141 -8.573) 9.583 12.201 ( -1.445 -0.834 4.159) 4.481 12.411 ( -2.720 -1.571 -4.165) 5.217 15.479 ( 0.354 0.205 1.393) 1.451 15.487 ( 1.071 0.618 1.352) 1.832 15.556 ( 0.460 0.266 -2.013) 2.082 15.561 ( 0.982 0.567 -1.947) 2.253 15.620 ( -0.973 -0.562 1.891) 2.200 15.693 ( -1.656 -0.956 -1.283) 2.302 19.304 ( -1.290 -0.745 3.025) 3.372 19.350 ( 0.498 0.287 2.624) 2.686 19.414 ( -0.706 -0.408 0.300) 0.869 19.501 ( 0.644 0.372 -3.323) 3.405 19.523 ( 1.219 0.704 -2.220) 2.629 19.556 ( 0.627 0.362 -2.322) 2.433 20.629 ( 1.935 1.117 4.499) 5.023 20.654 ( 3.901 2.252 5.641) 7.219 20.792 ( 3.315 1.914 -2.337) 4.485 20.798 ( 2.942 1.698 -0.695) 3.467 21.056 ( -2.231 -1.288 7.666) 8.088 21.062 ( -1.498 -0.865 7.815) 8.005 21.320 ( 2.538 1.465 4.488) 5.360 21.472 ( -6.108 -3.526 10.866) 12.954 21.584 ( 1.517 0.876 -13.735) 13.846 21.586 ( -1.493 -0.862 -5.656) 5.913 21.736 ( 7.752 4.476 -16.058) 18.385 22.416 ( -4.115 -2.376 -20.430) 20.975 24.496 ( -0.476 -0.275 4.147) 4.183 24.514 ( 0.842 0.486 3.531) 3.662 24.591 ( 0.244 0.141 -0.144) 0.317 24.604 ( 1.039 0.600 -0.871) 1.483 24.691 ( -2.021 -1.167 0.836) 2.479 24.693 ( 0.806 0.465 0.086) 0.934 27.454 ( 0.057 0.033 1.232) 1.234 27.456 ( 0.321 0.185 1.263) 1.316 27.476 ( 0.338 0.195 0.382) 0.546 27.479 ( 0.621 0.358 0.385) 0.814 27.542 ( -1.176 -0.679 2.446) 2.798 27.646 ( -2.811 -1.623 -1.528) 3.588 ======================= Grid point 64 (13/20) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 5.083 2.935 6.475) 8.739 1.122 ( 11.009 6.356 10.134) 16.257 1.326 ( -1.696 -0.979 0.180) 1.966 1.332 ( -1.736 -1.003 9.573) 9.781 1.430 ( -5.231 -3.020 1.895) 6.331 1.440 ( 1.737 1.003 1.006) 2.243 1.639 ( 1.016 0.587 3.802) 3.978 1.711 ( -2.215 -1.279 -0.691) 2.650 1.727 ( 4.016 2.318 -3.315) 5.700 1.798 ( -4.476 -2.584 -0.575) 5.200 1.800 ( 2.698 1.558 1.065) 3.293 1.875 ( -3.826 -2.209 1.292) 4.603 1.938 ( -4.252 -2.455 2.071) 5.329 2.101 ( 2.984 1.723 -0.432) 3.472 2.149 ( 0.671 0.387 -1.860) 2.015 2.181 ( -0.134 -0.077 0.790) 0.805 2.216 ( 1.178 0.680 8.840) 8.944 2.239 ( -1.674 -0.966 -0.322) 1.959 2.274 ( 1.493 0.862 -0.208) 1.737 2.298 ( -2.540 -1.467 -2.618) 3.932 2.308 ( -0.134 -0.077 -3.694) 3.697 2.346 ( 5.642 3.258 8.079) 10.379 2.386 ( 0.799 0.461 2.544) 2.707 2.442 ( -0.528 -0.305 -1.132) 1.286 2.471 ( -2.232 -1.289 1.725) 3.102 2.573 ( 0.009 0.005 2.660) 2.660 2.586 ( 0.494 0.285 4.346) 4.383 2.665 ( -1.219 -0.704 6.500) 6.651 2.701 ( 1.008 0.582 2.487) 2.745 2.814 ( -4.079 -2.355 -0.667) 4.757 2.870 ( 3.219 1.858 -1.916) 4.182 2.942 ( 5.195 2.999 5.444) 8.101 2.973 ( 3.381 1.952 -2.947) 4.892 3.017 ( -1.084 -0.626 2.936) 3.191 3.110 ( 1.456 0.841 -3.383) 3.778 3.173 ( -0.853 -0.493 -2.914) 3.076 3.228 ( -0.902 -0.521 -0.859) 1.350 3.309 ( 0.973 0.562 -1.782) 2.107 3.323 ( -1.187 -0.685 2.373) 2.740 3.371 ( -1.042 -0.601 -2.105) 2.424 3.389 ( -1.393 -0.804 3.945) 4.261 3.460 ( 3.299 1.905 5.688) 6.846 3.491 ( 1.105 0.638 -3.827) 4.034 3.573 ( -4.602 -2.657 5.604) 7.723 3.581 ( -3.433 -1.982 2.543) 4.710 3.667 ( -1.442 -0.832 1.905) 2.530 3.718 ( -0.447 -0.258 2.759) 2.806 3.767 ( -1.092 -0.630 -0.474) 1.347 3.802 ( -0.683 -0.395 -0.538) 0.955 3.885 ( 1.146 0.662 -6.025) 6.169 3.927 ( 1.929 1.114 1.489) 2.679 3.986 ( 0.678 0.391 -9.175) 9.208 3.986 ( -0.529 -0.306 -1.291) 1.429 4.015 ( 0.138 0.080 -10.743) 10.745 4.314 ( -1.288 -0.744 7.890) 8.029 4.394 ( -1.005 -0.580 11.467) 11.526 4.493 ( -0.152 -0.088 3.383) 3.387 4.554 ( 0.431 0.249 -0.255) 0.560 4.704 ( 0.923 0.533 -2.905) 3.095 4.831 ( -1.209 -0.698 -0.125) 1.401 4.852 ( 4.604 2.658 -1.410) 5.500 4.928 ( -0.805 -0.465 1.552) 1.809 4.981 ( -1.386 -0.800 -7.989) 8.147 5.126 ( -3.459 -1.997 -5.173) 6.536 5.153 ( 1.425 0.823 -8.820) 8.972 5.171 ( 0.018 0.010 -8.241) 8.241 5.298 ( -0.784 -0.453 1.352) 1.628 5.328 ( -1.905 -1.100 -0.297) 2.220 5.509 ( 3.341 1.929 2.729) 4.726 5.664 ( 3.936 2.272 -3.912) 5.996 5.731 ( -2.836 -1.637 5.725) 6.595 5.846 ( -2.260 -1.305 -0.515) 2.660 6.343 ( 0.783 0.452 2.385) 2.550 6.361 ( 0.771 0.445 1.256) 1.540 6.387 ( -0.901 -0.520 1.962) 2.221 6.437 ( -0.263 -0.152 -0.028) 0.305 6.498 ( 0.722 0.417 -1.962) 2.132 6.508 ( 0.771 0.445 -3.299) 3.417 9.754 ( 0.248 0.143 0.744) 0.797 9.785 ( 1.179 0.681 0.725) 1.543 9.813 ( 1.093 0.631 -0.282) 1.293 9.866 ( 3.003 1.734 -0.284) 3.479 9.873 ( -2.547 -1.470 2.686) 3.983 9.931 ( -1.850 -1.068 1.012) 2.364 9.962 ( 0.567 0.328 1.528) 1.662 9.995 ( 0.894 0.516 0.372) 1.097 10.034 ( -1.619 -0.935 -2.307) 2.969 10.063 ( 1.144 0.660 -2.953) 3.235 10.081 ( -0.645 -0.372 -2.646) 2.749 10.094 ( -1.339 -0.773 -3.387) 3.723 10.667 ( -0.687 -0.397 7.817) 7.857 10.686 ( -1.597 -0.922 10.790) 10.946 10.705 ( 0.043 0.025 6.278) 6.279 10.969 ( 1.327 0.766 -1.692) 2.282 11.017 ( -1.311 -0.757 -3.599) 3.905 11.029 ( 0.193 0.112 -6.431) 6.435 11.087 ( -0.659 -0.381 -1.352) 1.552 11.110 ( 0.402 0.232 -1.335) 1.414 11.466 ( 4.252 2.455 1.029) 5.017 11.498 ( 8.409 4.855 -1.229) 9.787 11.643 ( -1.938 -1.119 5.867) 6.279 11.726 ( -2.785 -1.608 6.947) 7.655 11.875 ( -2.863 -1.653 -1.240) 3.530 12.056 ( 4.358 2.516 -2.596) 5.662 12.099 ( -1.066 -0.615 -2.814) 3.071 12.173 ( -0.613 -0.354 0.946) 1.181 12.178 ( -1.778 -1.026 -9.042) 9.272 12.344 ( -1.714 -0.989 -5.949) 6.270 15.485 ( 0.116 0.067 1.645) 1.650 15.517 ( 1.091 0.630 1.378) 1.867 15.568 ( 0.467 0.269 -1.819) 1.897 15.590 ( -1.212 -0.700 1.239) 1.869 15.595 ( 1.616 0.933 -1.991) 2.729 15.647 ( -1.883 -1.087 -1.124) 2.448 19.278 ( -0.624 -0.360 2.740) 2.833 19.329 ( -0.901 -0.520 1.360) 1.713 19.433 ( 0.857 0.495 2.227) 2.437 19.513 ( 0.271 0.156 -1.970) 1.995 19.540 ( 0.251 0.145 -3.472) 3.484 19.567 ( 0.148 0.085 -3.088) 3.093 20.685 ( 1.845 1.065 4.126) 4.644 20.776 ( 4.698 2.712 3.879) 6.669 20.853 ( 1.447 0.835 6.534) 6.744 20.865 ( 1.554 0.897 5.768) 6.040 20.990 ( -2.387 -1.378 5.304) 5.977 21.034 ( -0.067 -0.039 6.032) 6.033 21.300 ( -5.947 -3.434 5.833) 9.010 21.401 ( 3.110 1.796 2.350) 4.292 21.528 ( -2.767 -1.597 -2.223) 3.892 21.623 ( 1.015 0.586 -18.423) 18.460 21.933 ( 6.781 3.915 -19.641) 21.144 22.288 ( -5.139 -2.967 -22.331) 23.106 24.487 ( -0.205 -0.119 4.973) 4.979 24.541 ( 1.109 0.640 3.193) 3.440 24.596 ( 0.114 0.066 0.352) 0.376 24.611 ( -0.811 -0.468 0.696) 1.166 24.655 ( -0.324 -0.187 1.179) 1.237 24.710 ( 0.432 0.249 -0.885) 1.016 27.455 ( 0.046 0.027 1.355) 1.356 27.471 ( 0.793 0.458 1.453) 1.717 27.483 ( 0.222 0.128 0.533) 0.591 27.497 ( 0.693 0.400 0.605) 1.003 27.508 ( -1.325 -0.765 1.840) 2.393 27.586 ( -1.633 -0.943 -0.919) 2.098 ======================= Grid point 68 (14/20) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 4.462 7.729 8.437) 12.281 1.046 ( 6.026 10.437 11.351) 16.556 1.322 ( 0.788 1.365 -0.764) 1.751 1.376 ( 2.210 3.827 3.022) 5.354 1.414 ( -0.732 -1.268 4.865) 5.081 1.515 ( -0.315 -0.546 0.258) 0.682 1.573 ( -3.326 -5.761 6.743) 9.472 1.682 ( -0.639 -1.106 -2.266) 2.601 1.717 ( -0.859 -1.489 -3.500) 3.899 1.784 ( 1.675 2.902 3.054) 4.534 1.832 ( -2.819 -4.883 0.556) 5.666 1.939 ( -1.169 -2.025 5.271) 5.766 1.951 ( -2.722 -4.715 -3.035) 6.234 2.087 ( 1.548 2.681 -0.506) 3.137 2.126 ( 0.368 0.637 0.072) 0.739 2.212 ( 2.856 4.946 8.934) 10.603 2.214 ( 0.722 1.250 -1.158) 1.850 2.229 ( 0.977 1.692 6.693) 6.972 2.247 ( -0.074 -0.129 -1.524) 1.532 2.300 ( -0.663 -1.149 1.285) 1.847 2.324 ( -0.362 -0.628 -2.113) 2.234 2.337 ( -0.856 -1.483 0.888) 1.929 2.373 ( -0.572 -0.991 3.649) 3.824 2.425 ( -1.852 -3.208 -1.284) 3.921 2.476 ( -1.267 -2.195 -0.546) 2.592 2.549 ( -0.569 -0.986 2.605) 2.843 2.620 ( 1.463 2.534 6.761) 7.367 2.687 ( 0.443 0.767 5.202) 5.276 2.701 ( 0.702 1.215 0.313) 1.438 2.840 ( 2.036 3.526 -2.405) 4.729 2.857 ( 0.911 1.578 -0.155) 1.829 2.890 ( 3.768 6.526 4.543) 8.800 2.952 ( 0.834 1.444 -1.536) 2.267 3.031 ( -0.583 -1.010 0.260) 1.195 3.092 ( 2.240 3.879 -4.032) 6.027 3.186 ( -1.492 -2.584 -2.651) 3.991 3.264 ( -1.107 -1.917 4.673) 5.170 3.275 ( -0.037 -0.065 -3.326) 3.326 3.323 ( 0.577 1.000 -1.616) 1.986 3.383 ( -0.456 -0.790 1.104) 1.431 3.398 ( -1.082 -1.874 0.867) 2.331 3.442 ( 0.851 1.473 6.282) 6.508 3.482 ( -0.509 -0.882 -4.248) 4.369 3.603 ( -0.895 -1.550 2.202) 2.838 3.618 ( -2.487 -4.307 4.438) 6.665 3.646 ( -1.332 -2.307 2.577) 3.707 3.714 ( -1.876 -3.249 4.174) 5.613 3.764 ( -1.027 -1.779 -0.786) 2.199 3.852 ( 0.617 1.068 -3.723) 3.922 3.859 ( 0.961 1.665 0.820) 2.090 3.904 ( 0.951 1.647 -1.840) 2.646 3.979 ( 0.640 1.108 -6.420) 6.546 4.003 ( -0.266 -0.460 -3.416) 3.457 4.010 ( 0.053 0.091 -11.611) 11.612 4.316 ( -1.288 -2.230 7.903) 8.312 4.424 ( -0.043 -0.074 3.985) 3.986 4.451 ( -1.404 -2.431 9.806) 10.200 4.598 ( 2.426 4.202 -3.951) 6.257 4.710 ( 0.477 0.826 4.896) 4.988 4.773 ( 0.650 1.126 -4.635) 4.814 4.854 ( -1.563 -2.708 0.816) 3.232 4.903 ( 0.142 0.245 -2.452) 2.468 5.044 ( 0.751 1.300 -5.136) 5.350 5.120 ( 1.200 2.078 -6.893) 7.299 5.147 ( -1.391 -2.409 -7.927) 8.401 5.181 ( -1.418 -2.457 -5.370) 6.073 5.269 ( -1.649 -2.855 0.766) 3.385 5.389 ( -0.575 -0.997 -1.735) 2.082 5.470 ( 2.408 4.170 3.847) 6.164 5.639 ( 3.118 5.401 -3.223) 7.021 5.744 ( -2.300 -3.983 5.648) 7.284 5.860 ( -1.548 -2.680 -0.632) 3.159 6.340 ( 0.448 0.777 1.834) 2.042 6.354 ( 0.597 1.034 1.294) 1.760 6.393 ( -0.513 -0.888 1.914) 2.171 6.454 ( 0.572 0.991 -2.985) 3.197 6.465 ( -0.343 -0.594 0.592) 0.906 6.516 ( 0.956 1.656 -2.947) 3.513 9.758 ( 0.432 0.748 0.900) 1.247 9.774 ( 0.910 1.575 1.046) 2.098 9.817 ( 0.781 1.352 -1.071) 1.894 9.834 ( 1.167 2.022 -0.688) 2.434 9.890 ( -1.670 -2.892 2.976) 4.473 9.938 ( -0.343 -0.595 2.471) 2.565 9.967 ( -0.955 -1.655 0.437) 1.960 9.976 ( 1.069 1.851 0.754) 2.267 10.053 ( -0.942 -1.631 -2.329) 2.995 10.054 ( 0.555 0.961 -2.799) 3.011 10.083 ( -0.317 -0.550 -3.234) 3.296 10.108 ( -0.641 -1.110 -3.461) 3.691 10.673 ( -0.546 -0.946 7.621) 7.699 10.695 ( -1.290 -2.235 10.515) 10.827 10.707 ( -0.221 -0.382 6.906) 6.920 10.962 ( 0.991 1.716 -2.264) 3.008 11.024 ( -0.555 -0.962 -3.198) 3.386 11.031 ( -0.067 -0.116 -5.344) 5.345 11.088 ( -0.721 -1.249 -1.685) 2.218 11.109 ( 0.442 0.765 -1.231) 1.515 11.422 ( 3.877 6.716 -0.264) 7.759 11.452 ( 5.189 8.987 -1.565) 10.495 11.645 ( -1.886 -3.267 6.588) 7.592 11.760 ( 0.901 1.561 8.128) 8.325 11.884 ( -3.696 -6.402 -3.524) 8.190 12.035 ( 2.686 4.652 -2.262) 5.828 12.111 ( -0.428 -0.742 -3.272) 3.382 12.169 ( -1.076 -1.863 1.945) 2.900 12.199 ( 0.799 1.383 -10.244) 10.368 12.345 ( -2.510 -4.347 -4.398) 6.674 15.483 ( 0.059 0.103 1.674) 1.678 15.512 ( 0.904 1.566 1.303) 2.229 15.573 ( 0.506 0.876 -2.129) 2.357 15.576 ( 0.612 1.060 -1.582) 2.000 15.599 ( -0.743 -1.287 1.282) 1.962 15.660 ( -1.166 -2.020 -1.203) 2.624 19.275 ( -0.757 -1.312 2.945) 3.311 19.384 ( -0.284 -0.493 -0.452) 0.727 19.384 ( 0.752 1.303 3.076) 3.424 19.500 ( -1.119 -1.938 -0.839) 2.390 19.542 ( 0.994 1.722 -3.983) 4.451 19.569 ( 0.236 0.409 -2.861) 2.900 20.676 ( 2.202 3.814 5.615) 7.136 20.759 ( 3.519 6.094 7.875) 10.561 20.834 ( 1.142 1.978 3.804) 4.437 20.871 ( 2.621 4.539 -3.008) 6.043 20.994 ( -2.632 -4.560 7.600) 9.245 21.033 ( -0.746 -1.292 6.617) 6.783 21.338 ( -4.880 -8.453 7.499) 12.308 21.374 ( 1.972 3.415 3.251) 5.111 21.547 ( -1.571 -2.721 -2.794) 4.205 21.614 ( 0.810 1.404 -17.584) 17.658 21.890 ( 5.185 8.981 -19.603) 22.177 22.320 ( -3.691 -6.393 -21.457) 22.691 24.498 ( 0.155 0.269 4.539) 4.550 24.521 ( 0.265 0.458 3.725) 3.763 24.603 ( 0.301 0.521 -0.001) 0.602 24.618 ( 0.338 0.586 -1.032) 1.234 24.646 ( -1.359 -2.354 2.743) 3.862 24.714 ( 0.571 0.990 -0.816) 1.404 27.459 ( 0.217 0.375 1.338) 1.406 27.462 ( 0.261 0.453 1.462) 1.553 27.484 ( 0.262 0.454 0.395) 0.657 27.489 ( 0.283 0.491 0.524) 0.772 27.517 ( -0.822 -1.424 2.005) 2.593 27.598 ( -1.287 -2.229 -0.920) 2.733 ======================= Grid point 69 (15/20) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -2.549 4.415 3.851) 6.389 1.259 ( -0.295 0.511 5.894) 5.924 1.271 ( -0.540 0.935 11.044) 11.097 1.382 ( -3.218 5.574 10.208) 12.068 1.392 ( 0.190 -0.330 -3.313) 3.335 1.476 ( -0.523 0.906 4.756) 4.869 1.566 ( 4.009 -6.943 6.987) 10.635 1.640 ( 1.163 -2.014 -0.936) 2.507 1.701 ( 2.193 -3.799 -5.612) 7.123 1.787 ( -0.306 0.531 -4.209) 4.253 1.804 ( 0.288 -0.499 -1.735) 1.828 1.878 ( -0.033 0.057 -7.068) 7.068 1.914 ( -0.482 0.835 8.503) 8.557 2.130 ( -0.119 0.206 0.212) 0.318 2.136 ( 0.080 -0.139 -1.349) 1.359 2.224 ( -1.818 3.150 0.576) 3.682 2.239 ( -0.245 0.424 -2.319) 2.371 2.243 ( -0.190 0.329 0.388) 0.543 2.266 ( 0.218 -0.377 0.981) 1.074 2.282 ( -0.774 1.341 1.799) 2.374 2.312 ( -0.475 0.823 -2.723) 2.885 2.357 ( 1.712 -2.966 1.186) 3.624 2.379 ( 2.153 -3.729 5.332) 6.853 2.406 ( 0.013 -0.023 3.860) 3.860 2.436 ( 0.795 -1.377 0.674) 1.727 2.600 ( -0.973 1.685 5.357) 5.699 2.608 ( -1.085 1.880 2.909) 3.630 2.659 ( -0.223 0.386 6.950) 6.964 2.720 ( -0.081 0.140 3.007) 3.011 2.843 ( -2.655 4.599 -0.124) 5.312 2.902 ( -0.005 0.008 -1.773) 1.773 2.981 ( 0.738 -1.278 -0.105) 1.479 2.984 ( -0.642 1.113 4.026) 4.226 3.006 ( 0.493 -0.854 5.369) 5.459 3.141 ( -1.232 2.134 -2.378) 3.424 3.163 ( 0.052 -0.090 -1.948) 1.951 3.234 ( -0.234 0.405 1.425) 1.499 3.278 ( 1.296 -2.244 2.319) 3.478 3.344 ( -0.634 1.098 1.146) 1.709 3.359 ( 0.276 -0.478 1.616) 1.708 3.376 ( 0.149 -0.258 -3.485) 3.498 3.469 ( 0.471 -0.816 -4.943) 5.032 3.518 ( -0.017 0.030 1.679) 1.679 3.520 ( -0.248 0.430 5.777) 5.798 3.561 ( -0.170 0.294 3.951) 3.966 3.621 ( 0.951 -1.648 1.938) 2.716 3.662 ( 2.314 -4.008 2.678) 5.347 3.740 ( 0.781 -1.352 -1.875) 2.440 3.855 ( -2.040 3.533 -1.745) 4.437 3.897 ( -0.075 0.130 -6.247) 6.248 3.922 ( 0.617 -1.069 2.526) 2.811 3.996 ( -0.250 0.434 -10.572) 10.584 4.004 ( -0.605 1.047 0.978) 1.555 4.009 ( 0.271 -0.469 -10.410) 10.424 4.287 ( 0.584 -1.012 10.934) 10.996 4.407 ( -0.686 1.189 10.013) 10.106 4.440 ( 1.308 -2.265 5.473) 6.066 4.650 ( -3.437 5.954 -0.909) 6.934 4.728 ( -0.776 1.343 -5.088) 5.320 4.791 ( 1.207 -2.090 3.033) 3.876 4.817 ( 3.165 -5.481 -3.769) 7.366 4.927 ( -1.556 2.694 -1.833) 3.611 5.008 ( 0.701 -1.214 -6.059) 6.219 5.123 ( -1.753 3.036 -5.057) 6.154 5.147 ( 0.423 -0.732 -9.240) 9.279 5.175 ( 0.246 -0.425 -8.249) 8.263 5.229 ( 1.627 -2.817 0.718) 3.332 5.367 ( -0.805 1.395 -2.621) 3.076 5.553 ( -1.468 2.543 4.251) 5.167 5.668 ( 2.125 -3.680 5.628) 7.052 5.723 ( -1.588 2.750 -3.069) 4.416 5.808 ( 1.206 -2.089 -1.148) 2.671 6.354 ( -0.296 0.513 2.773) 2.835 6.373 ( 0.327 -0.566 2.543) 2.626 6.374 ( -0.293 0.507 2.113) 2.193 6.448 ( -0.536 0.929 -0.460) 1.167 6.474 ( 0.801 -1.387 -1.985) 2.550 6.536 ( -0.500 0.867 -3.540) 3.678 9.767 ( -0.442 0.766 1.119) 1.427 9.805 ( -0.456 0.790 1.247) 1.545 9.837 ( -0.852 1.476 -0.789) 1.878 9.839 ( 0.648 -1.123 2.046) 2.422 9.893 ( 0.546 -0.945 -1.468) 1.829 9.901 ( -0.034 0.059 1.362) 1.363 9.936 ( 1.081 -1.872 1.879) 2.864 10.011 ( -0.458 0.793 -0.116) 0.923 10.030 ( -0.034 0.058 -1.154) 1.156 10.066 ( 0.180 -0.312 -2.613) 2.637 10.082 ( -0.159 0.276 -3.210) 3.225 10.088 ( -0.143 0.247 -3.008) 3.021 10.660 ( 0.089 -0.155 8.534) 8.536 10.667 ( 0.376 -0.651 10.124) 10.152 10.706 ( -0.049 0.086 6.049) 6.049 10.993 ( -0.579 1.003 -2.166) 2.456 11.002 ( 0.150 -0.259 -4.729) 4.738 11.033 ( -0.083 0.144 -6.658) 6.660 11.069 ( 0.569 -0.986 0.251) 1.165 11.119 ( -0.239 0.415 -1.255) 1.343 11.510 ( -1.030 1.784 3.145) 3.760 11.587 ( 1.617 -2.800 5.340) 6.243 11.615 ( -2.612 4.524 -1.953) 5.577 11.726 ( -0.698 1.209 3.229) 3.517 11.809 ( 2.287 -3.961 3.313) 5.648 12.102 ( -0.558 0.967 -1.995) 2.287 12.141 ( -2.314 4.008 -3.333) 5.704 12.143 ( 0.899 -1.558 -0.504) 1.868 12.178 ( -0.678 1.175 -8.814) 8.918 12.282 ( 2.649 -4.588 -5.975) 7.986 15.484 ( 0.052 -0.089 1.886) 1.888 15.538 ( -0.630 1.091 1.290) 1.803 15.571 ( 0.496 -0.860 1.347) 1.673 15.584 ( -0.597 1.034 -2.164) 2.471 15.607 ( 0.144 -0.249 -2.230) 2.249 15.621 ( 0.481 -0.833 -0.828) 1.269 19.260 ( 0.361 -0.626 3.022) 3.107 19.365 ( -1.849 3.203 0.701) 3.765 19.429 ( 0.448 -0.777 2.771) 2.912 19.458 ( 1.968 -3.408 -1.159) 4.103 19.564 ( -0.416 0.721 -3.908) 3.995 19.570 ( -0.083 0.144 -3.556) 3.560 20.739 ( -2.428 4.205 5.012) 6.978 20.848 ( 0.448 -0.776 9.963) 10.003 20.880 ( 0.119 -0.206 3.629) 3.637 20.891 ( -0.605 1.048 12.428) 12.487 20.927 ( -1.267 2.195 0.147) 2.539 21.056 ( -0.413 0.715 2.523) 2.655 21.189 ( 3.424 -5.931 3.700) 7.784 21.437 ( -0.785 1.360 1.693) 2.309 21.493 ( 0.771 -1.336 -0.122) 1.548 21.629 ( -0.008 0.014 -19.715) 19.715 22.037 ( -2.895 5.015 -20.396) 21.202 22.203 ( 2.578 -4.465 -22.233) 22.823 24.500 ( -0.695 1.204 4.732) 4.932 24.533 ( 0.658 -1.139 3.615) 3.846 24.604 ( 0.018 -0.032 2.928) 2.929 24.609 ( -0.464 0.804 -0.108) 0.935 24.632 ( 0.780 -1.351 0.080) 1.562 24.726 ( -0.368 0.637 -1.327) 1.518 27.463 ( -0.373 0.645 1.431) 1.614 27.480 ( -0.648 -0.755 1.408) 1.724 27.481 ( 0.828 0.443 1.605) 1.860 27.494 ( 0.089 -0.155 0.900) 0.917 27.500 ( 0.126 -0.218 0.671) 0.717 27.571 ( 0.166 -0.287 -1.158) 1.204 ======================= Grid point 93 (16/20) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -0.000 0.000 -12.841) 12.841 1.090 ( -0.000 0.000 -12.841) 12.841 1.090 ( 0.000 0.000 12.841) 12.841 1.090 ( 0.000 -0.000 12.841) 12.841 1.560 ( 0.000 -0.000 -2.631) 2.631 1.560 ( -0.000 0.000 -2.631) 2.631 1.560 ( 0.000 -0.000 2.631) 2.631 1.560 ( 0.000 0.000 2.631) 2.631 1.797 ( 0.000 -0.000 -8.277) 8.277 1.797 ( 0.000 0.000 8.277) 8.277 2.046 ( -0.000 0.000 -3.318) 3.318 2.046 ( 0.000 0.000 3.318) 3.318 2.146 ( 0.000 0.000 -2.269) 2.269 2.146 ( 0.000 0.000 -2.269) 2.269 2.146 ( 0.000 0.000 2.269) 2.269 2.146 ( -0.000 0.000 2.269) 2.269 2.259 ( 0.000 0.000 -15.101) 15.101 2.259 ( 0.000 0.000 15.101) 15.101 2.393 ( 0.000 -0.000 -1.025) 1.025 2.393 ( 0.000 0.000 1.025) 1.025 2.436 ( -0.000 0.000 -4.640) 4.640 2.436 ( 0.000 0.000 -4.640) 4.640 2.436 ( 0.000 -0.000 4.640) 4.640 2.436 ( -0.000 0.000 4.640) 4.640 2.497 ( 0.000 0.000 -6.405) 6.405 2.497 ( 0.000 0.000 6.405) 6.405 2.617 ( 0.000 -0.000 -3.031) 3.031 2.617 ( 0.000 0.000 -3.031) 3.031 2.617 ( -0.000 0.000 3.031) 3.031 2.617 ( 0.000 -0.000 3.031) 3.031 2.879 ( 0.000 -0.000 -4.173) 4.173 2.879 ( 0.000 0.000 -4.173) 4.173 2.879 ( 0.000 0.000 4.173) 4.173 2.879 ( 0.000 0.000 4.173) 4.173 2.937 ( 0.000 -0.000 -16.897) 16.897 2.937 ( 0.000 0.000 16.897) 16.897 3.365 ( 0.000 -0.000 -1.158) 1.158 3.365 ( -0.000 0.000 -1.158) 1.158 3.365 ( -0.000 0.000 1.158) 1.158 3.365 ( 0.000 0.000 1.158) 1.158 3.511 ( 0.000 -0.000 -3.951) 3.951 3.511 ( 0.000 0.000 3.951) 3.951 3.664 ( 0.000 -0.000 -14.064) 14.064 3.664 ( 0.000 0.000 14.064) 14.064 3.668 ( -0.000 0.000 -0.389) 0.389 3.668 ( 0.000 0.000 -0.389) 0.389 3.668 ( -0.000 0.000 0.389) 0.389 3.668 ( -0.000 -0.000 0.389) 0.389 3.862 ( -0.000 -0.000 -1.423) 1.423 3.862 ( 0.000 -0.000 -1.423) 1.423 3.862 ( 0.000 0.000 1.423) 1.423 3.862 ( 0.000 0.000 1.423) 1.423 3.949 ( 0.000 0.000 -6.135) 6.135 3.949 ( 0.000 0.000 6.135) 6.135 4.356 ( 0.000 0.000 -0.926) 0.926 4.356 ( 0.000 0.000 0.926) 0.926 4.704 ( -0.000 0.000 -4.736) 4.736 4.704 ( 0.000 0.000 -4.736) 4.736 4.704 ( -0.000 0.000 4.736) 4.736 4.704 ( -0.000 0.000 4.736) 4.736 4.918 ( 0.000 0.000 -2.519) 2.519 4.918 ( 0.000 0.000 -2.519) 2.519 4.918 ( -0.000 0.000 2.519) 2.519 4.918 ( -0.000 0.000 2.519) 2.519 5.229 ( -0.000 0.000 -11.083) 11.083 5.229 ( -0.000 0.000 11.083) 11.083 5.407 ( -0.000 0.000 -1.064) 1.064 5.407 ( 0.000 0.000 -1.064) 1.064 5.407 ( -0.000 -0.000 1.064) 1.064 5.407 ( 0.000 0.000 1.064) 1.064 5.906 ( 0.000 0.000 -1.847) 1.847 5.906 ( -0.000 -0.000 1.847) 1.847 6.341 ( -0.000 0.000 -1.804) 1.804 6.341 ( 0.000 -0.000 -1.804) 1.804 6.341 ( -0.000 0.000 1.804) 1.804 6.341 ( 0.000 0.000 1.804) 1.804 6.496 ( 0.000 0.000 -0.620) 0.620 6.496 ( 0.000 0.000 0.620) 0.620 9.756 ( -0.000 -0.000 -1.212) 1.212 9.756 ( 0.000 0.000 -1.212) 1.212 9.756 ( 0.000 0.000 1.212) 1.212 9.756 ( 0.000 -0.000 1.212) 1.212 9.967 ( 0.000 0.000 -2.612) 2.612 9.967 ( -0.000 0.000 2.612) 2.612 10.021 ( -0.000 0.000 -3.440) 3.440 10.021 ( 0.000 0.000 -3.440) 3.440 10.021 ( 0.000 -0.000 3.440) 3.440 10.021 ( -0.000 0.000 3.440) 3.440 10.095 ( 0.000 0.000 -3.811) 3.811 10.095 ( -0.000 0.000 3.811) 3.811 10.850 ( 0.000 -0.000 -5.969) 5.969 10.850 ( -0.000 0.000 -5.969) 5.969 10.850 ( 0.000 0.000 5.969) 5.969 10.850 ( -0.000 0.000 5.969) 5.969 11.071 ( -0.000 0.000 -5.728) 5.728 11.071 ( 0.000 0.000 5.728) 5.728 11.074 ( -0.000 0.000 -0.296) 0.296 11.074 ( 0.000 -0.000 -0.296) 0.296 11.074 ( 0.000 -0.000 0.296) 0.296 11.074 ( -0.000 -0.000 0.296) 0.296 11.876 ( 0.000 0.000 -7.387) 7.387 11.876 ( 0.000 0.000 -7.387) 7.387 11.876 ( 0.000 0.000 7.387) 7.387 11.876 ( 0.000 0.000 7.387) 7.387 12.066 ( 0.000 0.000 -2.290) 2.290 12.066 ( 0.000 0.000 2.290) 2.290 12.346 ( -0.000 0.000 -5.419) 5.419 12.346 ( 0.000 -0.000 5.419) 5.419 15.507 ( 0.000 -0.000 -1.844) 1.844 15.507 ( 0.000 -0.000 -1.844) 1.844 15.507 ( 0.000 -0.000 1.844) 1.844 15.507 ( -0.000 0.000 1.844) 1.844 15.678 ( 0.000 0.000 -2.035) 2.035 15.678 ( 0.000 -0.000 2.035) 2.035 19.404 ( -0.000 0.000 -3.986) 3.986 19.404 ( 0.000 0.000 -3.986) 3.986 19.404 ( 0.000 -0.000 3.986) 3.986 19.404 ( 0.000 -0.000 3.986) 3.986 19.498 ( 0.000 0.000 -2.160) 2.160 19.498 ( 0.000 0.000 2.160) 2.160 20.685 ( 0.000 -0.000 -3.222) 3.222 20.685 ( 0.000 -0.000 -3.222) 3.222 20.685 ( 0.000 0.000 3.222) 3.222 20.685 ( 0.000 0.000 3.222) 3.222 21.304 ( 0.000 0.000 -12.511) 12.511 21.304 ( 0.000 0.000 -12.511) 12.511 21.304 ( 0.000 0.000 12.511) 12.511 21.304 ( 0.000 -0.000 12.511) 12.511 21.429 ( -0.000 0.000 -7.631) 7.631 21.429 ( 0.000 -0.000 7.631) 7.631 22.012 ( -0.000 -0.000 -22.138) 22.138 22.012 ( 0.000 0.000 22.138) 22.138 24.563 ( 0.000 0.000 -1.888) 1.888 24.563 ( -0.000 0.000 -1.888) 1.888 24.563 ( -0.000 0.000 1.888) 1.888 24.563 ( 0.000 -0.000 1.888) 1.888 24.701 ( 0.000 0.000 -0.970) 0.970 24.701 ( 0.000 -0.000 0.970) 0.970 27.471 ( -0.000 -0.000 -0.445) 0.445 27.471 ( -0.000 0.000 -0.445) 0.445 27.471 ( -0.000 0.000 0.445) 0.445 27.471 ( 0.000 0.000 0.445) 0.445 27.622 ( 0.000 0.000 -3.204) 3.204 27.622 ( 0.000 0.000 3.204) 3.204 ======================= Grid point 95 (17/20) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 2.977 1.719 -10.216) 10.779 1.135 ( 2.977 1.719 10.216) 10.779 1.165 ( 5.871 3.390 -10.863) 12.805 1.165 ( 5.871 3.390 10.863) 12.805 1.549 ( -1.059 -0.611 -2.883) 3.132 1.549 ( -1.059 -0.611 2.883) 3.132 1.571 ( 1.250 0.722 -1.712) 2.239 1.571 ( 1.250 0.722 1.712) 2.239 1.813 ( 0.173 0.100 -3.024) 3.030 1.813 ( 0.173 0.100 3.024) 3.030 2.010 ( -5.048 -2.915 -1.814) 6.105 2.010 ( -5.048 -2.915 1.814) 6.105 2.085 ( -3.037 -1.754 -3.180) 4.734 2.085 ( -3.037 -1.754 3.180) 4.734 2.111 ( -0.164 -0.095 -4.785) 4.789 2.111 ( -0.164 -0.095 4.785) 4.789 2.302 ( -3.013 -1.740 -2.692) 4.399 2.302 ( -3.013 -1.740 2.692) 4.399 2.346 ( -0.274 -0.158 -6.885) 6.892 2.346 ( -0.274 -0.158 6.885) 6.892 2.349 ( -1.618 -0.934 -0.192) 1.878 2.349 ( -1.618 -0.934 0.192) 1.878 2.455 ( 0.101 0.058 -4.286) 4.287 2.455 ( 0.101 0.058 4.286) 4.287 2.468 ( 0.987 0.570 -0.982) 1.505 2.468 ( 0.987 0.570 0.982) 1.505 2.667 ( 1.949 1.125 -0.297) 2.270 2.667 ( 1.949 1.125 0.297) 2.270 2.741 ( 6.501 3.754 -0.751) 7.545 2.741 ( 6.501 3.754 0.751) 7.545 2.858 ( -1.340 -0.774 -5.731) 5.936 2.858 ( -1.340 -0.774 5.731) 5.936 2.917 ( 3.756 2.169 -3.247) 5.418 2.917 ( 3.756 2.169 3.247) 5.418 3.006 ( 3.660 2.113 -6.931) 8.118 3.006 ( 3.660 2.113 6.931) 8.118 3.303 ( -3.711 -2.143 -0.447) 4.309 3.303 ( -3.711 -2.143 0.447) 4.309 3.365 ( 0.282 0.163 -0.821) 0.883 3.365 ( 0.282 0.163 0.821) 0.883 3.473 ( -2.130 -1.230 -2.048) 3.200 3.473 ( -2.130 -1.230 2.048) 3.200 3.646 ( -0.783 -0.452 -5.246) 5.324 3.646 ( -0.783 -0.452 5.246) 5.324 3.707 ( 1.859 1.073 -7.742) 8.034 3.707 ( 1.859 1.073 7.742) 8.034 3.744 ( 3.064 1.769 -1.552) 3.864 3.744 ( 3.064 1.769 1.552) 3.864 3.817 ( -2.943 -1.699 -0.993) 3.540 3.817 ( -2.943 -1.699 0.993) 3.540 3.847 ( -1.341 -0.774 -0.930) 1.806 3.847 ( -1.341 -0.774 0.930) 1.806 3.937 ( -0.128 -0.074 -3.323) 3.327 3.937 ( -0.128 -0.074 3.323) 3.327 4.383 ( 2.310 1.334 -1.790) 3.212 4.383 ( 2.310 1.334 1.790) 3.212 4.673 ( -2.634 -1.521 -3.754) 4.832 4.673 ( -2.634 -1.521 3.754) 4.832 4.697 ( -0.307 -0.177 -4.639) 4.652 4.697 ( -0.307 -0.177 4.639) 4.652 4.920 ( 0.264 0.152 -0.555) 0.633 4.920 ( 0.264 0.152 0.555) 0.633 4.929 ( 0.988 0.570 -3.144) 3.344 4.929 ( 0.988 0.570 3.144) 3.344 5.161 ( -4.532 -2.616 -5.317) 7.460 5.161 ( -4.532 -2.616 5.317) 7.460 5.377 ( -2.175 -1.255 -0.938) 2.680 5.377 ( -2.175 -1.255 0.938) 2.680 5.470 ( 4.233 2.444 -2.550) 5.514 5.470 ( 4.233 2.444 2.550) 5.514 5.881 ( -2.055 -1.186 -1.958) 3.077 5.881 ( -2.055 -1.186 1.958) 3.077 6.361 ( 1.409 0.813 -1.242) 2.047 6.361 ( 1.409 0.813 1.242) 2.047 6.365 ( 1.727 0.997 -0.844) 2.165 6.365 ( 1.727 0.997 0.844) 2.165 6.488 ( -0.607 -0.351 -0.652) 0.958 6.488 ( -0.607 -0.351 0.652) 0.958 9.766 ( 0.608 0.351 -1.151) 1.348 9.766 ( 0.608 0.351 1.151) 1.348 9.776 ( 1.701 0.982 -1.290) 2.350 9.776 ( 1.701 0.982 1.290) 2.350 9.978 ( 0.866 0.500 -2.405) 2.605 9.978 ( 0.866 0.500 2.405) 2.605 10.007 ( -1.737 -1.003 -1.069) 2.273 10.007 ( -1.737 -1.003 1.069) 2.273 10.018 ( -0.162 -0.094 -0.566) 0.597 10.018 ( -0.162 -0.094 0.566) 0.597 10.055 ( -1.857 -1.072 -3.366) 3.991 10.055 ( -1.857 -1.072 3.366) 3.991 10.847 ( -0.147 -0.085 -6.389) 6.391 10.847 ( -0.147 -0.085 6.389) 6.391 10.863 ( 0.602 0.348 -7.011) 7.045 10.863 ( 0.602 0.348 7.011) 7.045 10.973 ( -3.563 -2.057 -6.820) 7.965 10.973 ( -3.563 -2.057 6.820) 7.965 11.077 ( 0.247 0.142 -0.185) 0.340 11.077 ( 0.247 0.142 0.185) 0.340 11.252 ( 9.362 5.405 -0.433) 10.819 11.252 ( 9.362 5.405 0.433) 10.819 11.843 ( -2.686 -1.551 -6.611) 7.303 11.843 ( -2.686 -1.551 6.611) 7.303 11.896 ( 1.616 0.933 -6.847) 7.097 11.896 ( 1.616 0.933 6.847) 7.097 12.070 ( 0.166 0.096 -0.841) 0.863 12.070 ( 0.166 0.096 0.841) 0.863 12.309 ( -2.811 -1.623 -5.249) 6.172 12.309 ( -2.811 -1.623 5.249) 6.172 15.514 ( 0.427 0.247 -1.788) 1.855 15.514 ( 0.427 0.247 1.788) 1.855 15.521 ( 1.058 0.611 -1.726) 2.114 15.521 ( 1.058 0.611 1.726) 2.114 15.660 ( -1.367 -0.789 -1.786) 2.383 15.660 ( -1.367 -0.789 1.786) 2.383 19.369 ( -2.018 -1.165 -2.471) 3.397 19.369 ( -2.018 -1.165 2.471) 3.397 19.429 ( 1.778 1.027 -2.990) 3.627 19.429 ( 1.778 1.027 2.990) 3.627 19.515 ( 0.606 0.350 -1.251) 1.433 19.515 ( 0.606 0.350 1.251) 1.433 20.716 ( 2.079 1.201 -2.821) 3.705 20.716 ( 2.079 1.201 2.821) 3.705 20.760 ( 6.006 3.468 -2.220) 7.282 20.760 ( 6.006 3.468 2.220) 7.282 21.269 ( -3.028 -1.748 -11.385) 11.910 21.269 ( -3.028 -1.748 11.385) 11.910 21.288 ( -1.145 -0.661 -12.431) 12.501 21.288 ( -1.145 -0.661 12.431) 12.501 21.469 ( 3.207 1.852 -9.452) 10.152 21.469 ( 3.207 1.852 9.452) 10.152 21.951 ( -4.674 -2.699 -22.059) 22.710 21.951 ( -4.674 -2.699 22.059) 22.710 24.569 ( 0.382 0.221 -2.346) 2.388 24.569 ( 0.382 0.221 2.346) 2.388 24.572 ( 0.676 0.390 -1.613) 1.792 24.572 ( 0.676 0.390 1.613) 1.792 24.696 ( -0.345 -0.199 -0.122) 0.416 24.696 ( -0.345 -0.199 0.122) 0.416 27.474 ( 0.213 0.123 -0.533) 0.587 27.474 ( 0.213 0.123 0.533) 0.587 27.477 ( 0.537 0.310 -0.541) 0.823 27.477 ( 0.537 0.310 0.541) 0.823 27.598 ( -1.750 -1.011 -2.647) 3.331 27.598 ( -1.750 -1.011 2.647) 3.331 ======================= Grid point 97 (18/20) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 1.679 0.969 -7.505) 7.751 1.198 ( 1.679 0.969 7.505) 7.751 1.344 ( 7.635 4.408 -6.903) 11.197 1.344 ( 7.635 4.408 6.903) 11.197 1.500 ( -3.272 -1.889 -0.440) 3.804 1.500 ( -3.272 -1.889 0.440) 3.804 1.620 ( 1.770 1.022 -0.740) 2.174 1.620 ( 1.770 1.022 0.740) 2.174 1.767 ( -1.825 -1.054 -4.098) 4.608 1.767 ( -1.825 -1.054 4.098) 4.608 1.848 ( -6.318 -3.648 -2.849) 7.832 1.848 ( -6.318 -3.648 2.849) 7.832 2.055 ( 0.381 0.220 -5.806) 5.823 2.055 ( 0.381 0.220 5.806) 5.823 2.148 ( 2.161 1.248 -3.121) 3.996 2.148 ( 2.161 1.248 3.121) 3.996 2.233 ( -2.050 -1.184 -1.133) 2.625 2.233 ( -2.050 -1.184 1.133) 2.625 2.245 ( -3.023 -1.745 -0.510) 3.528 2.245 ( -3.023 -1.745 0.510) 3.528 2.388 ( 0.769 0.444 -3.765) 3.869 2.388 ( 0.769 0.444 3.766) 3.869 2.454 ( -0.199 -0.115 -2.100) 2.113 2.454 ( -0.199 -0.115 2.100) 2.113 2.556 ( 3.218 1.858 -6.205) 7.233 2.556 ( 3.218 1.858 6.205) 7.233 2.712 ( 2.607 1.505 -4.029) 5.029 2.712 ( 2.607 1.505 4.029) 5.029 2.789 ( -2.138 -1.234 -1.766) 3.035 2.789 ( -2.138 -1.234 1.766) 3.035 2.865 ( 1.541 0.890 -8.611) 8.793 2.865 ( 1.541 0.890 8.611) 8.793 3.027 ( 1.698 0.980 -3.304) 3.842 3.027 ( 1.698 0.980 3.304) 3.842 3.087 ( 4.169 2.407 -3.885) 6.186 3.087 ( 4.169 2.407 3.885) 6.186 3.237 ( -1.024 -0.591 -2.205) 2.502 3.237 ( -1.024 -0.591 2.205) 2.502 3.356 ( -2.152 -1.243 -0.631) 2.564 3.356 ( -2.152 -1.243 0.631) 2.564 3.444 ( 0.700 0.404 -1.865) 2.032 3.444 ( 0.700 0.404 1.865) 2.032 3.627 ( -0.234 -0.135 -2.793) 2.806 3.627 ( -0.234 -0.135 2.793) 2.806 3.682 ( -3.608 -2.083 -3.812) 5.647 3.682 ( -3.608 -2.083 3.812) 5.647 3.756 ( -0.458 -0.265 -1.400) 1.497 3.756 ( -0.458 -0.265 1.400) 1.497 3.800 ( -0.078 -0.045 -4.201) 4.202 3.800 ( -0.078 -0.045 4.201) 4.202 3.809 ( -0.088 -0.051 -4.404) 4.405 3.809 ( -0.088 -0.051 4.404) 4.405 3.967 ( 1.414 0.817 -0.938) 1.884 3.967 ( 1.414 0.817 0.938) 1.884 4.469 ( 4.433 2.559 -4.884) 7.074 4.469 ( 4.433 2.559 4.884) 7.074 4.584 ( -4.345 -2.509 -6.066) 7.872 4.584 ( -4.345 -2.509 6.066) 7.872 4.692 ( -0.136 -0.078 -12.447) 12.448 4.692 ( -0.136 -0.078 12.447) 12.448 4.931 ( 0.457 0.264 -3.969) 4.004 4.931 ( 0.457 0.264 3.969) 4.004 4.968 ( 2.225 1.284 -2.363) 3.491 4.968 ( 2.225 1.284 2.363) 3.491 5.046 ( -4.283 -2.473 -0.568) 4.978 5.046 ( -4.283 -2.473 0.568) 4.978 5.324 ( -1.533 -0.885 -0.655) 1.887 5.324 ( -1.533 -0.885 0.655) 1.887 5.576 ( 3.488 2.014 -3.791) 5.531 5.576 ( 3.488 2.014 3.791) 5.531 5.817 ( -2.509 -1.449 -2.428) 3.780 5.817 ( -2.509 -1.449 2.428) 3.780 6.392 ( 0.817 0.472 -0.278) 0.984 6.392 ( 0.817 0.472 0.278) 0.984 6.410 ( 1.619 0.935 -0.933) 2.089 6.410 ( 1.619 0.935 0.933) 2.089 6.468 ( -0.945 -0.546 -0.411) 1.166 6.468 ( -0.945 -0.546 0.411) 1.166 9.777 ( 0.254 0.147 -1.163) 1.200 9.777 ( 0.254 0.147 1.163) 1.200 9.835 ( 2.831 1.635 -1.879) 3.771 9.835 ( 2.831 1.635 1.879) 3.771 9.932 ( -3.360 -1.940 -2.198) 4.459 9.932 ( -3.360 -1.940 2.198) 4.459 10.005 ( 0.904 0.522 -2.339) 2.562 10.005 ( 0.904 0.522 2.339) 2.562 10.016 ( 0.166 0.096 -0.225) 0.295 10.016 ( 0.166 0.096 0.225) 0.295 10.033 ( -0.636 -0.367 -0.324) 0.803 10.033 ( -0.636 -0.367 0.324) 0.803 10.845 ( 0.037 0.022 -5.841) 5.841 10.845 ( 0.037 0.022 5.841) 5.841 10.872 ( 0.253 0.146 -5.750) 5.757 10.872 ( 0.253 0.146 5.750) 5.757 10.900 ( -2.025 -1.169 -8.094) 8.425 10.900 ( -2.025 -1.169 8.094) 8.425 11.083 ( 0.174 0.100 -0.939) 0.960 11.083 ( 0.174 0.100 0.939) 0.960 11.477 ( 7.429 4.289 -0.502) 8.593 11.477 ( 7.429 4.289 0.502) 8.593 11.751 ( -4.192 -2.420 -3.976) 6.264 11.751 ( -4.192 -2.420 3.976) 6.264 11.947 ( 2.049 1.183 -7.621) 7.980 11.947 ( 2.049 1.183 7.621) 7.980 12.067 ( -0.437 -0.252 -0.357) 0.618 12.067 ( -0.437 -0.252 0.357) 0.618 12.235 ( -2.301 -1.328 -4.341) 5.089 12.235 ( -2.301 -1.328 4.341) 5.089 15.523 ( 0.233 0.134 -1.826) 1.845 15.523 ( 0.233 0.134 1.826) 1.845 15.554 ( 1.383 0.798 -1.705) 2.336 15.554 ( 1.383 0.798 1.705) 2.336 15.621 ( -1.530 -0.883 -1.374) 2.238 15.621 ( -1.530 -0.883 1.374) 2.238 19.331 ( -0.895 -0.517 -1.573) 1.883 19.331 ( -0.895 -0.517 1.573) 1.883 19.476 ( 1.790 1.034 -1.490) 2.548 19.476 ( 1.790 1.034 1.490) 2.548 19.511 ( -0.916 -0.529 -1.433) 1.781 19.511 ( -0.916 -0.529 1.433) 1.781 20.761 ( 1.159 0.669 -2.692) 3.006 20.761 ( 1.159 0.669 2.692) 3.006 20.952 ( 8.806 5.084 -1.580) 10.290 20.952 ( 8.806 5.084 1.580) 10.290 21.150 ( -6.734 -3.888 -7.714) 10.953 21.150 ( -6.734 -3.888 7.714) 10.953 21.260 ( -0.823 -0.475 -12.757) 12.792 21.260 ( -0.823 -0.475 12.757) 12.792 21.571 ( 4.309 2.488 -13.457) 14.347 21.571 ( 4.309 2.488 13.457) 14.347 21.816 ( -5.159 -2.979 -20.768) 21.606 21.816 ( -5.159 -2.979 20.768) 21.606 24.577 ( 0.209 0.121 -3.109) 3.119 24.577 ( 0.209 0.121 3.109) 3.119 24.589 ( 0.487 0.281 -1.134) 1.266 24.589 ( 0.487 0.281 1.134) 1.266 24.687 ( -0.288 -0.166 -1.324) 1.365 24.687 ( -0.288 -0.166 1.324) 1.365 27.479 ( 0.119 0.069 -0.667) 0.681 27.479 ( 0.119 0.069 0.667) 0.681 27.497 ( 0.973 0.561 -0.606) 1.276 27.497 ( 0.973 0.561 0.606) 1.276 27.552 ( -1.640 -0.947 -2.029) 2.776 27.552 ( -1.640 -0.947 2.029) 2.776 ======================= Grid point 105 (19/20) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 2.008 3.478 -8.563) 9.459 1.198 ( 2.008 3.478 8.563) 9.459 1.287 ( 4.421 7.657 -9.808) 13.205 1.287 ( 4.421 7.657 9.808) 13.205 1.544 ( -0.489 -0.847 -6.099) 6.177 1.544 ( -0.489 -0.847 6.099) 6.177 1.585 ( 0.911 1.577 -5.291) 5.596 1.585 ( 0.911 1.577 5.291) 5.596 1.769 ( -2.711 -4.696 -4.507) 7.051 1.769 ( -2.711 -4.696 4.507) 7.051 1.883 ( -4.645 -8.046 -3.363) 9.881 1.883 ( -4.645 -8.046 3.363) 9.881 2.066 ( 0.492 0.852 -5.281) 5.372 2.066 ( 0.492 0.852 5.281) 5.372 2.127 ( 0.922 1.597 -4.105) 4.500 2.127 ( 0.922 1.597 4.105) 4.500 2.252 ( -2.610 -4.521 -2.642) 5.851 2.252 ( -2.610 -4.521 2.642) 5.851 2.274 ( -0.518 -0.898 -2.338) 2.558 2.274 ( -0.518 -0.898 2.338) 2.558 2.371 ( 0.496 0.859 -3.254) 3.402 2.371 ( 0.496 0.859 3.254) 3.402 2.447 ( -1.024 -1.773 -2.462) 3.202 2.447 ( -1.024 -1.773 2.462) 3.202 2.535 ( 2.630 4.556 -8.387) 9.900 2.535 ( 2.630 4.556 8.387) 9.900 2.703 ( 1.280 2.217 -3.147) 4.057 2.703 ( 1.280 2.217 3.147) 4.057 2.797 ( 0.933 1.616 -4.476) 4.849 2.797 ( 0.933 1.616 4.476) 4.849 2.880 ( 0.319 0.553 -7.841) 7.867 2.880 ( 0.319 0.553 7.841) 7.867 3.000 ( 3.703 6.414 -4.682) 8.763 3.000 ( 3.703 6.414 4.682) 8.763 3.055 ( 1.044 1.808 -4.046) 4.553 3.055 ( 1.044 1.808 4.046) 4.553 3.277 ( -0.063 -0.110 -2.110) 2.114 3.277 ( -0.063 -0.110 2.110) 2.114 3.352 ( -0.411 -0.712 -3.159) 3.265 3.352 ( -0.411 -0.712 3.159) 3.265 3.429 ( -1.664 -2.882 -1.693) 3.734 3.429 ( -1.664 -2.882 1.693) 3.734 3.621 ( -0.674 -1.167 -4.470) 4.669 3.621 ( -0.674 -1.167 4.470) 4.669 3.717 ( -1.327 -2.298 -5.408) 6.024 3.717 ( -1.327 -2.298 5.408) 6.024 3.741 ( -2.045 -3.542 -6.198) 7.426 3.741 ( -2.045 -3.542 6.198) 7.426 3.796 ( 0.697 1.208 -2.072) 2.497 3.796 ( 0.697 1.208 2.072) 2.497 3.823 ( -0.061 -0.106 -4.211) 4.212 3.823 ( -0.061 -0.106 4.211) 4.212 3.961 ( 1.247 2.159 -2.040) 3.221 3.961 ( 1.247 2.159 2.040) 3.221 4.441 ( 2.366 4.098 -3.774) 6.053 4.441 ( 2.366 4.098 3.774) 6.053 4.633 ( -1.534 -2.657 -7.445) 8.052 4.633 ( -1.534 -2.657 7.445) 8.052 4.671 ( -0.910 -1.576 -9.330) 9.505 4.671 ( -0.910 -1.576 9.330) 9.505 4.925 ( 0.238 0.412 -7.799) 7.813 4.925 ( 0.238 0.412 7.799) 7.813 4.957 ( 1.126 1.951 -6.674) 7.044 4.957 ( 1.126 1.951 6.674) 7.044 5.079 ( -2.506 -4.341 -3.348) 6.028 5.079 ( -2.506 -4.341 3.348) 6.028 5.327 ( -1.655 -2.867 -3.578) 4.875 5.327 ( -1.655 -2.867 3.578) 4.875 5.559 ( 3.054 5.290 -4.187) 7.406 5.559 ( 3.054 5.290 4.187) 7.406 5.829 ( -2.101 -3.638 -2.480) 4.878 5.829 ( -2.101 -3.638 2.480) 4.878 6.391 ( 0.904 1.565 -2.835) 3.362 6.391 ( 0.904 1.565 2.835) 3.362 6.396 ( 0.989 1.713 -2.038) 2.840 6.396 ( 0.989 1.713 2.038) 2.840 6.474 ( -0.534 -0.926 -1.021) 1.478 6.474 ( -0.534 -0.926 1.021) 1.478 9.786 ( 0.658 1.140 -1.591) 2.064 9.786 ( 0.658 1.140 1.591) 2.064 9.805 ( 1.150 1.992 -1.692) 2.855 9.805 ( 1.150 1.992 1.692) 2.855 9.954 ( -2.097 -3.632 -2.495) 4.880 9.954 ( -2.097 -3.632 2.495) 4.880 9.995 ( 0.474 0.820 -2.306) 2.493 9.995 ( 0.474 0.820 2.306) 2.493 10.014 ( 0.034 0.059 -2.744) 2.745 10.014 ( 0.034 0.059 2.744) 2.745 10.041 ( -0.149 -0.259 -2.073) 2.095 10.041 ( -0.149 -0.259 2.073) 2.095 10.847 ( 0.085 0.147 -7.785) 7.787 10.847 ( 0.085 0.147 7.785) 7.787 10.868 ( 0.019 0.032 -8.241) 8.241 10.868 ( 0.019 0.032 8.241) 8.241 10.915 ( -1.583 -2.742 -8.368) 8.947 10.915 ( -1.583 -2.742 8.368) 8.947 11.084 ( 0.255 0.442 -0.906) 1.040 11.084 ( 0.255 0.442 0.906) 1.040 11.423 ( 5.335 9.240 -0.819) 10.701 11.423 ( 5.335 9.240 0.819) 10.701 11.778 ( -2.652 -4.594 -5.812) 7.869 11.778 ( -2.652 -4.594 5.812) 7.869 11.933 ( 1.405 2.433 -7.709) 8.205 11.933 ( 1.405 2.433 7.709) 8.205 12.076 ( 0.353 0.611 -0.824) 1.085 12.076 ( 0.353 0.611 0.824) 1.085 12.246 ( -2.269 -3.931 -4.595) 6.459 12.246 ( -2.269 -3.931 4.595) 6.459 15.524 ( 0.301 0.522 -2.152) 2.235 15.524 ( 0.301 0.522 2.152) 2.235 15.542 ( 0.818 1.417 -1.555) 2.257 15.542 ( 0.818 1.417 1.555) 2.257 15.631 ( -1.043 -1.806 -1.480) 2.558 15.631 ( -1.043 -1.806 1.480) 2.558 19.342 ( -0.622 -1.078 -3.013) 3.260 19.342 ( -0.622 -1.078 3.013) 3.260 19.458 ( 0.874 1.514 -3.773) 4.158 19.458 ( 0.874 1.514 3.773) 4.158 19.515 ( -0.353 -0.612 -1.951) 2.075 19.515 ( -0.353 -0.612 1.951) 2.075 20.788 ( 2.504 4.336 -4.661) 6.841 20.788 ( 2.504 4.336 4.661) 6.841 20.864 ( 3.752 6.498 -1.649) 7.683 20.864 ( 3.752 6.498 1.649) 7.683 21.196 ( -3.146 -5.450 -10.843) 12.537 21.196 ( -3.146 -5.450 10.843) 12.537 21.258 ( -1.021 -1.769 -14.459) 14.603 21.258 ( -1.021 -1.769 14.459) 14.603 21.545 ( 2.906 5.033 -12.438) 13.728 21.545 ( 2.906 5.033 12.438) 13.728 21.851 ( -3.541 -6.133 -21.220) 22.371 21.851 ( -3.541 -6.133 21.220) 22.371 24.578 ( 0.282 0.489 -2.801) 2.857 24.578 ( 0.282 0.489 2.801) 2.857 24.583 ( 0.325 0.563 -1.911) 2.019 24.583 ( 0.325 0.563 1.911) 2.019 24.689 ( -0.251 -0.434 -1.515) 1.596 24.689 ( -0.251 -0.434 1.515) 1.596 27.482 ( 0.261 0.452 -0.644) 0.829 27.482 ( 0.261 0.452 0.644) 0.829 27.487 ( 0.376 0.651 -0.714) 1.036 27.487 ( 0.376 0.651 0.714) 1.036 27.563 ( -1.119 -1.938 -2.113) 3.077 27.563 ( -1.119 -1.938 2.113) 3.077 ======================= Grid point 107 (20/20) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -1.359 2.354 -6.665) 7.198 1.243 ( -1.359 2.354 6.665) 7.198 1.432 ( -1.211 2.098 -6.410) 6.852 1.432 ( -1.211 2.098 6.410) 6.852 1.490 ( -0.767 1.328 -7.360) 7.518 1.490 ( -0.767 1.328 7.360) 7.518 1.626 ( -0.380 0.659 -6.978) 7.019 1.626 ( -0.380 0.659 6.978) 7.019 1.719 ( 2.003 -3.469 -5.669) 6.942 1.719 ( 2.003 -3.469 5.669) 6.942 1.737 ( 2.642 -4.576 -6.537) 8.405 1.737 ( 2.642 -4.576 6.537) 8.405 2.092 ( -1.486 2.575 -6.259) 6.929 2.092 ( -1.486 2.575 6.259) 6.929 2.157 ( 0.140 -0.243 -2.800) 2.814 2.157 ( 0.140 -0.243 2.800) 2.814 2.185 ( 1.525 -2.641 -2.137) 3.724 2.185 ( 1.525 -2.641 2.137) 3.724 2.263 ( -1.426 2.470 -1.957) 3.459 2.263 ( -1.426 2.470 1.957) 3.459 2.394 ( -0.061 0.105 -3.401) 3.403 2.394 ( -0.061 0.105 3.401) 3.403 2.415 ( 1.513 -2.621 -2.271) 3.784 2.415 ( 1.513 -2.621 2.271) 3.784 2.573 ( 0.156 -0.270 -6.195) 6.203 2.573 ( 0.156 -0.270 6.195) 6.203 2.781 ( -1.016 1.760 -8.890) 9.119 2.781 ( -1.016 1.760 8.890) 9.119 2.783 ( -1.470 2.546 -4.807) 5.635 2.783 ( -1.470 2.546 4.807) 5.635 2.880 ( 0.179 -0.310 -9.070) 9.077 2.880 ( 0.179 -0.310 9.070) 9.077 3.070 ( -1.569 2.718 -3.778) 4.911 3.070 ( -1.569 2.718 3.778) 4.911 3.104 ( 0.278 -0.481 -3.425) 3.470 3.104 ( 0.278 -0.481 3.425) 3.470 3.280 ( -2.047 3.545 -3.906) 5.658 3.280 ( -2.047 3.545 3.906) 5.658 3.330 ( 0.262 -0.454 -2.121) 2.185 3.330 ( 0.262 -0.454 2.121) 2.185 3.397 ( 2.584 -4.475 -2.468) 5.727 3.397 ( 2.584 -4.475 2.468) 5.727 3.632 ( 0.550 -0.953 -4.114) 4.258 3.632 ( 0.550 -0.953 4.114) 4.258 3.634 ( -0.259 0.449 -1.979) 2.046 3.634 ( -0.259 0.449 1.979) 2.046 3.695 ( 2.150 -3.724 -2.237) 4.847 3.695 ( 2.150 -3.724 2.237) 4.847 3.822 ( -0.416 0.721 -3.090) 3.201 3.822 ( -0.416 0.721 3.090) 3.201 3.823 ( -0.549 0.950 -3.017) 3.210 3.823 ( -0.548 0.950 3.017) 3.210 3.991 ( -0.540 0.935 -2.324) 2.562 3.991 ( -0.540 0.935 2.324) 2.562 4.528 ( -0.584 1.012 -10.683) 10.746 4.528 ( -0.584 1.012 10.683) 10.746 4.564 ( -1.377 2.386 -5.656) 6.291 4.564 ( -1.377 2.386 5.656) 6.291 4.654 ( 1.895 -3.282 -10.784) 11.431 4.654 ( 1.895 -3.282 10.784) 11.431 4.932 ( 0.048 -0.084 -8.314) 8.314 4.932 ( 0.048 -0.084 8.314) 8.314 5.001 ( -0.023 0.040 -6.096) 6.096 5.001 ( -0.023 0.040 6.096) 6.096 5.007 ( -0.241 0.418 -4.558) 4.584 5.007 ( -0.241 0.418 4.558) 4.584 5.289 ( 0.942 -1.632 -4.023) 4.442 5.289 ( 0.942 -1.632 4.023) 4.442 5.645 ( -2.174 3.766 -4.112) 5.984 5.645 ( -2.174 3.766 4.112) 5.984 5.762 ( 1.898 -3.287 -3.198) 4.964 5.762 ( 1.898 -3.287 3.198) 4.964 6.409 ( -0.532 0.922 -1.601) 1.923 6.409 ( -0.532 0.922 1.601) 1.923 6.423 ( -0.002 0.003 -1.898) 1.898 6.423 ( -0.002 0.003 1.898) 1.898 6.457 ( 0.159 -0.276 -2.859) 2.876 6.457 ( 0.159 -0.276 2.859) 2.876 9.798 ( -0.888 1.538 -1.581) 2.378 9.798 ( -0.888 1.538 1.581) 2.378 9.854 ( 0.152 -0.264 -2.018) 2.041 9.854 ( 0.152 -0.264 2.018) 2.041 9.887 ( 0.835 -1.447 -2.066) 2.657 9.887 ( 0.835 -1.447 2.066) 2.657 10.001 ( 0.210 -0.364 -3.347) 3.374 10.001 ( 0.210 -0.364 3.347) 3.374 10.026 ( -0.235 0.407 -1.770) 1.832 10.026 ( -0.235 0.407 1.770) 1.832 10.034 ( -0.128 0.222 -1.675) 1.695 10.034 ( -0.128 0.222 1.675) 1.695 10.852 ( -0.338 0.585 -6.222) 6.258 10.852 ( -0.338 0.585 6.222) 6.258 10.871 ( 0.155 -0.268 -5.848) 5.856 10.871 ( 0.155 -0.268 5.848) 5.856 10.876 ( 0.487 -0.843 -8.435) 8.491 10.876 ( 0.487 -0.843 8.435) 8.491 11.090 ( -0.207 0.358 -1.364) 1.426 11.090 ( -0.207 0.358 1.364) 1.426 11.567 ( -2.018 3.496 -2.367) 4.679 11.567 ( -2.018 3.496 2.367) 4.679 11.687 ( 1.759 -3.046 -3.946) 5.286 11.687 ( 1.759 -3.046 3.946) 5.286 11.969 ( -0.316 0.547 -9.180) 9.202 11.969 ( -0.316 0.547 9.180) 9.202 12.092 ( -1.459 2.527 -1.034) 3.096 12.092 ( -1.459 2.527 1.034) 3.096 12.184 ( 1.796 -3.111 -3.403) 4.949 12.184 ( 1.796 -3.111 3.403) 4.949 15.530 ( -0.204 0.354 -2.387) 2.422 15.530 ( -0.204 0.354 2.387) 2.422 15.570 ( -0.353 0.612 -1.473) 1.634 15.570 ( -0.353 0.612 1.473) 1.634 15.599 ( 0.533 -0.923 -1.215) 1.616 15.599 ( 0.533 -0.923 1.215) 1.616 19.330 ( -0.155 0.269 -3.184) 3.199 19.330 ( -0.155 0.269 3.184) 3.199 19.486 ( 0.161 -0.278 -3.097) 3.113 19.486 ( 0.161 -0.278 3.097) 3.113 19.496 ( 0.195 -0.338 -3.360) 3.383 19.496 ( 0.195 -0.338 3.360) 3.383 20.838 ( -3.181 5.510 -4.052) 7.544 20.838 ( -3.181 5.510 4.052) 7.544 21.022 ( 1.232 -2.134 -4.817) 5.411 21.022 ( 1.232 -2.134 4.817) 5.411 21.055 ( 0.720 -1.247 -8.099) 8.226 21.055 ( 0.720 -1.247 8.099) 8.226 21.235 ( 0.774 -1.340 -15.589) 15.665 21.235 ( 0.774 -1.340 15.589) 15.665 21.637 ( -1.764 3.055 -15.765) 16.155 21.637 ( -1.764 3.055 15.765) 16.155 21.746 ( 1.747 -3.026 -19.206) 19.521 21.746 ( 1.747 -3.026 19.206) 19.521 24.583 ( -0.233 0.403 -2.873) 2.910 24.583 ( -0.233 0.403 2.873) 2.910 24.591 ( 0.066 -0.115 -1.733) 1.738 24.591 ( 0.066 -0.115 1.733) 1.738 24.683 ( 0.092 -0.159 -2.609) 2.616 24.683 ( 0.092 -0.159 2.609) 2.616 27.487 ( -0.356 0.616 -0.659) 0.970 27.487 ( -0.356 0.616 0.659) 0.970 27.501 ( 0.194 -0.337 -0.523) 0.652 27.501 ( 0.194 -0.337 0.523) 0.652 27.534 ( 0.258 -0.446 -2.163) 2.223 27.534 ( 0.258 -0.446 2.163) 2.223 =================== 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 3/21600 10.0 85.170 85.170 68.115 0.000 -0.000 -0.000 3/21600 20.0 13.705 13.705 12.577 0.000 -0.000 -0.000 3/21600 30.0 5.671 5.671 5.783 0.000 -0.000 -0.000 3/21600 40.0 3.372 3.372 3.688 0.000 -0.000 -0.000 3/21600 50.0 2.372 2.372 2.732 0.000 -0.000 -0.000 3/21600 60.0 1.830 1.830 2.193 0.000 -0.000 -0.000 3/21600 70.0 1.493 1.493 1.845 0.000 -0.000 -0.000 3/21600 80.0 1.264 1.264 1.602 0.000 -0.000 -0.000 3/21600 90.0 1.099 1.099 1.421 0.000 -0.000 -0.000 3/21600 100.0 0.974 0.974 1.282 0.000 -0.000 -0.000 3/21600 110.0 0.876 0.876 1.171 0.000 -0.000 -0.000 3/21600 120.0 0.797 0.797 1.080 0.000 -0.000 -0.000 3/21600 130.0 0.732 0.732 1.005 0.000 -0.000 -0.000 3/21600 140.0 0.678 0.678 0.942 0.000 -0.000 -0.000 3/21600 150.0 0.631 0.631 0.888 0.000 -0.000 -0.000 3/21600 160.0 0.591 0.591 0.841 0.000 -0.000 -0.000 3/21600 170.0 0.556 0.556 0.800 0.000 -0.000 -0.000 3/21600 180.0 0.526 0.526 0.764 0.000 -0.000 -0.000 3/21600 190.0 0.498 0.498 0.731 0.000 -0.000 -0.000 3/21600 200.0 0.474 0.474 0.703 0.000 -0.000 -0.000 3/21600 210.0 0.452 0.452 0.676 0.000 -0.000 -0.000 3/21600 220.0 0.432 0.432 0.653 0.000 -0.000 -0.000 3/21600 230.0 0.414 0.414 0.631 0.000 -0.000 -0.000 3/21600 240.0 0.397 0.397 0.611 0.000 -0.000 -0.000 3/21600 250.0 0.382 0.382 0.592 0.000 -0.000 -0.000 3/21600 260.0 0.368 0.368 0.574 0.000 -0.000 -0.000 3/21600 270.0 0.355 0.355 0.558 0.000 -0.000 -0.000 3/21600 280.0 0.342 0.342 0.543 0.000 -0.000 -0.000 3/21600 290.0 0.331 0.331 0.529 0.000 -0.000 -0.000 3/21600 300.0 0.321 0.321 0.515 0.000 -0.000 -0.000 3/21600 310.0 0.311 0.311 0.502 0.000 -0.000 -0.000 3/21600 320.0 0.301 0.301 0.490 0.000 -0.000 -0.000 3/21600 330.0 0.293 0.293 0.479 0.000 -0.000 -0.000 3/21600 340.0 0.284 0.284 0.467 0.000 -0.000 -0.000 3/21600 350.0 0.277 0.277 0.457 0.000 -0.000 -0.000 3/21600 360.0 0.269 0.269 0.447 0.000 -0.000 -0.000 3/21600 370.0 0.262 0.262 0.437 0.000 -0.000 -0.000 3/21600 380.0 0.256 0.256 0.428 0.000 -0.000 -0.000 3/21600 390.0 0.249 0.249 0.419 0.000 -0.000 -0.000 3/21600 400.0 0.244 0.244 0.411 0.000 -0.000 -0.000 3/21600 410.0 0.238 0.238 0.403 0.000 -0.000 -0.000 3/21600 420.0 0.232 0.232 0.395 0.000 -0.000 -0.000 3/21600 430.0 0.227 0.227 0.387 0.000 -0.000 -0.000 3/21600 440.0 0.222 0.222 0.380 0.000 -0.000 -0.000 3/21600 450.0 0.218 0.218 0.373 0.000 -0.000 -0.000 3/21600 460.0 0.213 0.213 0.366 0.000 -0.000 -0.000 3/21600 470.0 0.209 0.209 0.359 0.000 -0.000 -0.000 3/21600 480.0 0.204 0.204 0.353 0.000 -0.000 -0.000 3/21600 490.0 0.200 0.200 0.347 0.000 -0.000 -0.000 3/21600 500.0 0.197 0.197 0.341 0.000 -0.000 -0.000 3/21600 510.0 0.193 0.193 0.335 0.000 -0.000 -0.000 3/21600 520.0 0.189 0.189 0.330 0.000 -0.000 -0.000 3/21600 530.0 0.186 0.186 0.324 0.000 -0.000 -0.000 3/21600 540.0 0.182 0.182 0.319 0.000 -0.000 -0.000 3/21600 550.0 0.179 0.179 0.314 0.000 -0.000 -0.000 3/21600 560.0 0.176 0.176 0.309 0.000 -0.000 -0.000 3/21600 570.0 0.173 0.173 0.305 0.000 -0.000 -0.000 3/21600 580.0 0.170 0.170 0.300 0.000 -0.000 -0.000 3/21600 590.0 0.167 0.167 0.295 0.000 -0.000 -0.000 3/21600 600.0 0.165 0.165 0.291 0.000 -0.000 -0.000 3/21600 610.0 0.162 0.162 0.287 0.000 -0.000 -0.000 3/21600 620.0 0.160 0.160 0.283 0.000 -0.000 -0.000 3/21600 630.0 0.157 0.157 0.279 0.000 -0.000 -0.000 3/21600 640.0 0.155 0.155 0.275 0.000 -0.000 -0.000 3/21600 650.0 0.152 0.152 0.271 0.000 -0.000 -0.000 3/21600 660.0 0.150 0.150 0.267 0.000 -0.000 -0.000 3/21600 670.0 0.148 0.148 0.264 0.000 -0.000 -0.000 3/21600 680.0 0.146 0.146 0.260 0.000 -0.000 -0.000 3/21600 690.0 0.144 0.144 0.257 0.000 -0.000 -0.000 3/21600 700.0 0.142 0.142 0.253 0.000 -0.000 -0.000 3/21600 710.0 0.140 0.140 0.250 0.000 -0.000 -0.000 3/21600 720.0 0.138 0.138 0.247 0.000 -0.000 -0.000 3/21600 730.0 0.136 0.136 0.244 0.000 -0.000 -0.000 3/21600 740.0 0.134 0.134 0.241 0.000 -0.000 -0.000 3/21600 750.0 0.133 0.133 0.238 0.000 -0.000 -0.000 3/21600 760.0 0.131 0.131 0.235 0.000 -0.000 -0.000 3/21600 770.0 0.129 0.129 0.232 0.000 -0.000 -0.000 3/21600 780.0 0.128 0.128 0.229 0.000 -0.000 -0.000 3/21600 790.0 0.126 0.126 0.227 0.000 -0.000 -0.000 3/21600 800.0 0.124 0.124 0.224 0.000 -0.000 -0.000 3/21600 810.0 0.123 0.123 0.222 0.000 -0.000 -0.000 3/21600 820.0 0.121 0.121 0.219 0.000 -0.000 -0.000 3/21600 830.0 0.120 0.120 0.217 0.000 -0.000 -0.000 3/21600 840.0 0.119 0.119 0.214 0.000 -0.000 -0.000 3/21600 850.0 0.117 0.117 0.212 0.000 -0.000 -0.000 3/21600 860.0 0.116 0.116 0.210 0.000 -0.000 -0.000 3/21600 870.0 0.115 0.115 0.207 0.000 -0.000 -0.000 3/21600 880.0 0.113 0.113 0.205 0.000 -0.000 -0.000 3/21600 890.0 0.112 0.112 0.203 0.000 -0.000 -0.000 3/21600 900.0 0.111 0.111 0.201 0.000 -0.000 -0.000 3/21600 910.0 0.110 0.110 0.199 0.000 -0.000 -0.000 3/21600 920.0 0.109 0.109 0.197 0.000 -0.000 -0.000 3/21600 930.0 0.107 0.107 0.195 0.000 -0.000 -0.000 3/21600 940.0 0.106 0.106 0.193 0.000 -0.000 -0.000 3/21600 950.0 0.105 0.105 0.191 0.000 -0.000 -0.000 3/21600 960.0 0.104 0.104 0.189 0.000 -0.000 -0.000 3/21600 970.0 0.103 0.103 0.187 0.000 -0.000 -0.000 3/21600 980.0 0.102 0.102 0.185 0.000 -0.000 -0.000 3/21600 990.0 0.101 0.101 0.184 0.000 -0.000 -0.000 3/21600 1000.0 0.100 0.100 0.182 0.000 -0.000 -0.000 3/21600 Thermal conductivity related properties were written into "kappa-m556.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:47:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|