----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:50:19]------------------------- 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 10.969035399389103 0.000000000000000 0.000000000000000 b -5.484517699694551 9.499463310881749 0.000000000000000 c 0.000000000000000 0.000000000000000 7.803763430000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.26636682401651 0.74420602768794 137.327 *2 Ba 0.33333333333333 0.66666666666667 0.00316305775604 137.327 3 Ba 0.26636682401651 0.26636682401651 0.24420602768794 137.327 4 Ba 0.73363317598349 0.73363317598349 0.74420602768794 137.327 5 Ba 0.66666666666667 0.33333333333333 0.00316305775604 137.327 6 Ba 0.73363317598349 0.00000000000000 0.24420602768794 137.327 7 Ba 0.66666666666667 0.33333333333333 0.50316305775604 137.327 8 Ba 0.33333333333333 0.66666666666667 0.50316305775604 137.327 9 Ba 0.26636682401651 0.00000000000000 0.74420602768794 137.327 10 Ba 0.00000000000000 0.73363317598349 0.24420602768794 137.327 *11 Re 0.60874558195350 0.60874558195350 0.29825185265521 186.207 12 Re 0.60874558195350 0.00000000000000 0.79825185265521 186.207 13 Re 0.39125441804650 0.00000000000000 0.29825185265521 186.207 14 Re 0.00000000000000 0.39125441804650 0.29825185265521 186.207 15 Re 0.00000000000000 0.60874558195350 0.79825185265521 186.207 16 Re 0.39125441804650 0.39125441804650 0.79825185265521 186.207 *17 Br 0.00000000000000 0.00000000000000 0.97455878376898 79.904 18 Br 0.00000000000000 0.00000000000000 0.47455878376898 79.904 *19 O 0.13147589901882 0.55266550237310 0.75801095707822 15.999 *20 O 0.61017155095818 0.86712553369041 0.94039146669067 15.999 21 O 0.86712553369041 0.25695398273223 0.44039146669067 15.999 22 O 0.74304601726777 0.61017155095818 0.44039146669067 15.999 23 O 0.38982844904182 0.25695398273223 0.94039146669067 15.999 *24 O 0.00000000000000 0.29561487662362 0.11820897235872 15.999 25 O 0.57881039664572 0.44733449762690 0.75801095707822 15.999 26 O 0.42118960335428 0.86852410098118 0.75801095707822 15.999 27 O 0.13287446630959 0.74304601726777 0.94039146669067 15.999 28 O 0.44733449762690 0.86852410098118 0.25801095707822 15.999 29 O 0.86712553369041 0.61017155095818 0.94039146669067 15.999 30 O 0.70438512337638 0.00000000000000 0.61820897235872 15.999 31 O 0.44733449762690 0.57881039664572 0.75801095707822 15.999 32 O 0.13287446630959 0.38982844904182 0.44039146669067 15.999 33 O 0.86852410098118 0.42118960335428 0.75801095707822 15.999 34 O 0.25695398273223 0.86712553369041 0.44039146669067 15.999 35 O 0.29561487662362 0.00000000000000 0.11820897235872 15.999 36 O 0.57881039664572 0.13147589901882 0.25801095707822 15.999 37 O 0.00000000000000 0.70438512337638 0.61820897235872 15.999 38 O 0.38982844904182 0.13287446630959 0.44039146669067 15.999 39 O 0.42118960335428 0.55266550237310 0.25801095707822 15.999 40 O 0.55266550237310 0.42118960335428 0.25801095707822 15.999 41 O 0.13147589901882 0.57881039664572 0.25801095707822 15.999 42 O 0.86852410098118 0.44733449762690 0.25801095707822 15.999 43 O 0.61017155095818 0.74304601726777 0.44039146669067 15.999 44 O 0.70438512337638 0.70438512337638 0.11820897235872 15.999 45 O 0.74304601726777 0.13287446630959 0.94039146669067 15.999 46 O 0.55266550237310 0.13147589901882 0.75801095707822 15.999 47 O 0.29561487662362 0.29561487662362 0.61820897235872 15.999 48 O 0.25695398273223 0.38982844904182 0.94039146669067 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.969035399389103 0.000000000000000 0.000000000000000 b -5.484517699694551 9.499463310881749 0.000000000000000 c 0.000000000000000 0.000000000000000 7.803763430000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.26636682401651 0.74420602768794 137.327 > 1 *2 Ba 0.33333333333333 0.66666666666667 0.00316305775604 137.327 > 2 3 Ba 0.26636682401651 0.26636682401651 0.24420602768794 137.327 > 3 4 Ba 0.73363317598349 0.73363317598349 0.74420602768794 137.327 > 4 5 Ba 0.66666666666667 0.33333333333333 0.00316305775604 137.327 > 5 6 Ba 0.73363317598349 0.00000000000000 0.24420602768794 137.327 > 6 7 Ba 0.66666666666667 0.33333333333333 0.50316305775604 137.327 > 7 8 Ba 0.33333333333333 0.66666666666667 0.50316305775604 137.327 > 8 9 Ba 0.26636682401651 0.00000000000000 0.74420602768794 137.327 > 9 10 Ba 0.00000000000000 0.73363317598349 0.24420602768794 137.327 > 10 *11 Re 0.60874558195350 0.60874558195350 0.29825185265521 186.207 > 11 12 Re 0.60874558195350 0.00000000000000 0.79825185265521 186.207 > 12 13 Re 0.39125441804650 0.00000000000000 0.29825185265521 186.207 > 13 14 Re 0.00000000000000 0.39125441804650 0.29825185265521 186.207 > 14 15 Re 0.00000000000000 0.60874558195350 0.79825185265521 186.207 > 15 16 Re 0.39125441804650 0.39125441804650 0.79825185265521 186.207 > 16 *17 Br 0.00000000000000 0.00000000000000 0.97455878376898 79.904 > 17 18 Br 0.00000000000000 0.00000000000000 0.47455878376898 79.904 > 18 *19 O 0.13147589901882 0.55266550237310 0.75801095707822 15.999 > 19 *20 O 0.61017155095818 0.86712553369041 0.94039146669067 15.999 > 20 21 O 0.86712553369041 0.25695398273223 0.44039146669067 15.999 > 21 22 O 0.74304601726777 0.61017155095818 0.44039146669067 15.999 > 22 23 O 0.38982844904182 0.25695398273223 0.94039146669067 15.999 > 23 *24 O 0.00000000000000 0.29561487662362 0.11820897235872 15.999 > 24 25 O 0.57881039664572 0.44733449762690 0.75801095707822 15.999 > 25 26 O 0.42118960335428 0.86852410098118 0.75801095707822 15.999 > 26 27 O 0.13287446630959 0.74304601726777 0.94039146669067 15.999 > 27 28 O 0.44733449762690 0.86852410098118 0.25801095707822 15.999 > 28 29 O 0.86712553369041 0.61017155095818 0.94039146669067 15.999 > 29 30 O 0.70438512337638 0.00000000000000 0.61820897235872 15.999 > 30 31 O 0.44733449762690 0.57881039664572 0.75801095707822 15.999 > 31 32 O 0.13287446630959 0.38982844904182 0.44039146669067 15.999 > 32 33 O 0.86852410098118 0.42118960335428 0.75801095707822 15.999 > 33 34 O 0.25695398273223 0.86712553369041 0.44039146669067 15.999 > 34 35 O 0.29561487662362 0.00000000000000 0.11820897235872 15.999 > 35 36 O 0.57881039664572 0.13147589901882 0.25801095707822 15.999 > 36 37 O 0.00000000000000 0.70438512337638 0.61820897235872 15.999 > 37 38 O 0.38982844904182 0.13287446630959 0.44039146669067 15.999 > 38 39 O 0.42118960335428 0.55266550237310 0.25801095707822 15.999 > 39 40 O 0.55266550237310 0.42118960335428 0.25801095707822 15.999 > 40 41 O 0.13147589901882 0.57881039664572 0.25801095707822 15.999 > 41 42 O 0.86852410098118 0.44733449762690 0.25801095707822 15.999 > 42 43 O 0.61017155095818 0.74304601726777 0.44039146669067 15.999 > 43 44 O 0.70438512337638 0.70438512337638 0.11820897235872 15.999 > 44 45 O 0.74304601726777 0.13287446630959 0.94039146669067 15.999 > 45 46 O 0.55266550237310 0.13147589901882 0.75801095707822 15.999 > 46 47 O 0.29561487662362 0.29561487662362 0.61820897235872 15.999 > 47 48 O 0.25695398273223 0.38982844904182 0.94039146669067 15.999 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.969035399389103 0.000000000000000 0.000000000000000 b -5.484517699694551 9.499463310881749 0.000000000000000 c 0.000000000000000 0.000000000000000 15.607526860000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.26636682401651 0.37210301384397 137.327 > 1 2 Ba 0.00000000000000 0.26636682401651 0.87210301384397 137.327 > 1 *3 Ba 0.33333333333333 0.66666666666667 0.00158152887802 137.327 > 2 4 Ba 0.33333333333333 0.66666666666667 0.50158152887802 137.327 > 2 5 Ba 0.26636682401651 0.26636682401651 0.12210301384397 137.327 > 3 6 Ba 0.26636682401651 0.26636682401651 0.62210301384397 137.327 > 3 7 Ba 0.73363317598349 0.73363317598349 0.37210301384397 137.327 > 4 8 Ba 0.73363317598349 0.73363317598349 0.87210301384397 137.327 > 4 9 Ba 0.66666666666667 0.33333333333333 0.00158152887802 137.327 > 5 10 Ba 0.66666666666667 0.33333333333333 0.50158152887802 137.327 > 5 11 Ba 0.73363317598349 0.00000000000000 0.12210301384397 137.327 > 6 12 Ba 0.73363317598349 0.00000000000000 0.62210301384397 137.327 > 6 13 Ba 0.66666666666667 0.33333333333333 0.25158152887802 137.327 > 7 14 Ba 0.66666666666667 0.33333333333333 0.75158152887802 137.327 > 7 15 Ba 0.33333333333333 0.66666666666667 0.25158152887802 137.327 > 8 16 Ba 0.33333333333333 0.66666666666667 0.75158152887802 137.327 > 8 17 Ba 0.26636682401651 0.00000000000000 0.37210301384397 137.327 > 9 18 Ba 0.26636682401651 0.00000000000000 0.87210301384397 137.327 > 9 19 Ba 0.00000000000000 0.73363317598349 0.12210301384397 137.327 > 10 20 Ba 0.00000000000000 0.73363317598349 0.62210301384397 137.327 > 10 *21 Re 0.60874558195350 0.60874558195350 0.14912592632761 186.207 > 11 22 Re 0.60874558195350 0.60874558195350 0.64912592632761 186.207 > 11 23 Re 0.60874558195350 0.00000000000000 0.39912592632761 186.207 > 12 24 Re 0.60874558195350 0.00000000000000 0.89912592632761 186.207 > 12 25 Re 0.39125441804650 0.00000000000000 0.14912592632761 186.207 > 13 26 Re 0.39125441804650 0.00000000000000 0.64912592632761 186.207 > 13 27 Re 0.00000000000000 0.39125441804650 0.14912592632761 186.207 > 14 28 Re 0.00000000000000 0.39125441804650 0.64912592632761 186.207 > 14 29 Re 0.00000000000000 0.60874558195350 0.39912592632761 186.207 > 15 30 Re 0.00000000000000 0.60874558195350 0.89912592632761 186.207 > 15 31 Re 0.39125441804650 0.39125441804650 0.39912592632761 186.207 > 16 32 Re 0.39125441804650 0.39125441804650 0.89912592632761 186.207 > 16 *33 Br 0.00000000000000 0.00000000000000 0.48727939188449 79.904 > 17 34 Br 0.00000000000000 0.00000000000000 0.98727939188449 79.904 > 17 35 Br 0.00000000000000 0.00000000000000 0.23727939188449 79.904 > 18 36 Br 0.00000000000000 0.00000000000000 0.73727939188449 79.904 > 18 *37 O 0.13147589901882 0.55266550237310 0.37900547853911 15.999 > 19 38 O 0.13147589901882 0.55266550237310 0.87900547853911 15.999 > 19 *39 O 0.61017155095818 0.86712553369041 0.47019573334534 15.999 > 20 40 O 0.61017155095818 0.86712553369041 0.97019573334534 15.999 > 20 41 O 0.86712553369041 0.25695398273223 0.22019573334534 15.999 > 21 42 O 0.86712553369041 0.25695398273223 0.72019573334534 15.999 > 21 43 O 0.74304601726777 0.61017155095818 0.22019573334534 15.999 > 22 44 O 0.74304601726777 0.61017155095818 0.72019573334534 15.999 > 22 45 O 0.38982844904182 0.25695398273223 0.47019573334534 15.999 > 23 46 O 0.38982844904182 0.25695398273223 0.97019573334534 15.999 > 23 *47 O 0.00000000000000 0.29561487662362 0.05910448617936 15.999 > 24 48 O 0.00000000000000 0.29561487662362 0.55910448617936 15.999 > 24 49 O 0.57881039664572 0.44733449762690 0.37900547853911 15.999 > 25 50 O 0.57881039664572 0.44733449762690 0.87900547853911 15.999 > 25 51 O 0.42118960335428 0.86852410098118 0.37900547853911 15.999 > 26 52 O 0.42118960335428 0.86852410098118 0.87900547853911 15.999 > 26 53 O 0.13287446630959 0.74304601726777 0.47019573334534 15.999 > 27 54 O 0.13287446630959 0.74304601726777 0.97019573334534 15.999 > 27 55 O 0.44733449762690 0.86852410098118 0.12900547853911 15.999 > 28 56 O 0.44733449762690 0.86852410098118 0.62900547853911 15.999 > 28 57 O 0.86712553369041 0.61017155095818 0.47019573334534 15.999 > 29 58 O 0.86712553369041 0.61017155095818 0.97019573334534 15.999 > 29 59 O 0.70438512337638 0.00000000000000 0.30910448617936 15.999 > 30 60 O 0.70438512337638 0.00000000000000 0.80910448617936 15.999 > 30 61 O 0.44733449762690 0.57881039664572 0.37900547853911 15.999 > 31 62 O 0.44733449762690 0.57881039664572 0.87900547853911 15.999 > 31 63 O 0.13287446630959 0.38982844904182 0.22019573334534 15.999 > 32 64 O 0.13287446630959 0.38982844904182 0.72019573334534 15.999 > 32 65 O 0.86852410098118 0.42118960335428 0.37900547853911 15.999 > 33 66 O 0.86852410098118 0.42118960335428 0.87900547853911 15.999 > 33 67 O 0.25695398273223 0.86712553369041 0.22019573334534 15.999 > 34 68 O 0.25695398273223 0.86712553369041 0.72019573334534 15.999 > 34 69 O 0.29561487662362 0.00000000000000 0.05910448617936 15.999 > 35 70 O 0.29561487662362 0.00000000000000 0.55910448617936 15.999 > 35 71 O 0.57881039664572 0.13147589901882 0.12900547853911 15.999 > 36 72 O 0.57881039664572 0.13147589901882 0.62900547853911 15.999 > 36 73 O 0.00000000000000 0.70438512337638 0.30910448617936 15.999 > 37 74 O 0.00000000000000 0.70438512337638 0.80910448617936 15.999 > 37 75 O 0.38982844904182 0.13287446630959 0.22019573334534 15.999 > 38 76 O 0.38982844904182 0.13287446630959 0.72019573334534 15.999 > 38 77 O 0.42118960335428 0.55266550237310 0.12900547853911 15.999 > 39 78 O 0.42118960335428 0.55266550237310 0.62900547853911 15.999 > 39 79 O 0.55266550237310 0.42118960335428 0.12900547853911 15.999 > 40 80 O 0.55266550237310 0.42118960335428 0.62900547853911 15.999 > 40 81 O 0.13147589901882 0.57881039664572 0.12900547853911 15.999 > 41 82 O 0.13147589901882 0.57881039664572 0.62900547853911 15.999 > 41 83 O 0.86852410098118 0.44733449762690 0.12900547853911 15.999 > 42 84 O 0.86852410098118 0.44733449762690 0.62900547853911 15.999 > 42 85 O 0.61017155095818 0.74304601726777 0.22019573334534 15.999 > 43 86 O 0.61017155095818 0.74304601726777 0.72019573334534 15.999 > 43 87 O 0.70438512337638 0.70438512337638 0.05910448617936 15.999 > 44 88 O 0.70438512337638 0.70438512337638 0.55910448617936 15.999 > 44 89 O 0.74304601726777 0.13287446630959 0.47019573334534 15.999 > 45 90 O 0.74304601726777 0.13287446630959 0.97019573334534 15.999 > 45 91 O 0.55266550237310 0.13147589901882 0.37900547853911 15.999 > 46 92 O 0.55266550237310 0.13147589901882 0.87900547853911 15.999 > 46 93 O 0.29561487662362 0.29561487662362 0.30910448617936 15.999 > 47 94 O 0.29561487662362 0.29561487662362 0.80910448617936 15.999 > 47 95 O 0.25695398273223 0.38982844904182 0.47019573334534 15.999 > 48 96 O 0.25695398273223 0.38982844904182 0.97019573334534 15.999 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1058335 -0.0000000 0.0000000 0.0000000 4.1058335 0.0000000 0.0000000 0.0000000 3.8275333 -------------------------- Born effective charges -------------------------- 1 Ba 2.8015767 -0.1441915 0.1625727 -0.1441915 2.9680748 -0.2815842 0.0738332 -0.1278829 2.9426748 2 Ba 2.9056663 -0.2822890 0.0000000 0.2822890 2.9056663 -0.0000000 -0.0000000 0.0000000 2.8667138 3 Ba 2.8015767 0.1441915 -0.1625727 0.1441915 2.9680748 -0.2815842 -0.0738332 -0.1278829 2.9426748 4 Ba 2.8015767 0.1441915 0.1625727 0.1441915 2.9680748 0.2815842 0.0738332 0.1278829 2.9426748 5 Ba 2.9056663 0.2822890 0.0000000 -0.2822890 2.9056663 -0.0000000 -0.0000000 0.0000000 2.8667138 6 Ba 3.0513238 0.0000000 0.3251455 -0.0000000 2.7183277 -0.0000000 0.1476664 0.0000000 2.9426748 7 Ba 2.9056663 -0.2822890 0.0000000 0.2822890 2.9056663 -0.0000000 -0.0000000 0.0000000 2.8667138 8 Ba 2.9056663 0.2822890 0.0000000 -0.2822890 2.9056663 -0.0000000 -0.0000000 0.0000000 2.8667138 9 Ba 3.0513238 0.0000000 -0.3251455 -0.0000000 2.7183277 -0.0000000 -0.1476664 -0.0000000 2.9426748 10 Ba 2.8015767 -0.1441915 -0.1625727 -0.1441915 2.9680748 0.2815842 -0.0738332 0.1278829 2.9426748 11 Re 5.6037872 -0.6349710 0.5647054 -0.6349710 4.8705859 0.9780984 0.7771432 1.3460515 3.6730244 12 Re 4.5039852 -0.0000000 1.1294108 -0.0000000 5.9703879 -0.0000000 1.5542864 0.0000000 3.6730244 13 Re 4.5039852 -0.0000000 -1.1294108 -0.0000000 5.9703879 -0.0000000 -1.5542864 -0.0000000 3.6730244 14 Re 5.6037872 0.6349710 0.5647054 0.6349710 4.8705859 -0.9780984 0.7771432 -1.3460515 3.6730244 15 Re 5.6037872 0.6349710 -0.5647054 0.6349710 4.8705859 0.9780984 -0.7771432 1.3460515 3.6730244 16 Re 5.6037872 -0.6349710 -0.5647054 -0.6349710 4.8705859 -0.9780984 -0.7771432 -1.3460515 3.6730244 17 Br -1.3768840 -0.0000000 0.0000000 -0.0000000 -1.3768840 -0.0000000 -0.0000000 0.0000000 -1.3801374 18 Br -1.3768840 -0.0000000 0.0000000 -0.0000000 -1.3768840 -0.0000000 -0.0000000 0.0000000 -1.3801374 19 O -3.2741299 0.3918152 0.1730731 0.1827238 -1.5045752 -0.2800078 0.5768284 -0.4380787 -1.1403295 20 O -1.4326685 0.4306781 -0.6248545 0.4653067 -2.4081733 0.7775007 -0.6178116 0.7055779 -1.9105134 21 O -1.7763243 -0.6637165 0.3609081 -0.6290879 -2.0645175 0.9298902 0.3021426 0.8878295 -1.9105134 22 O -2.5522699 0.1810955 -0.9857626 0.2157241 -1.2885719 -0.1523895 -0.9199542 -0.1822516 -1.9105134 23 O -1.7763243 0.6637165 -0.3609081 0.6290879 -2.0645175 0.9298902 -0.3021426 0.8878295 -1.9105134 24 O -0.8273546 0.2654545 0.4824043 0.2654545 -1.1338751 -0.8355488 0.4716121 -0.8168561 -1.9651101 25 O -3.2741299 -0.3918152 0.1730731 -0.1827238 -1.5045752 0.2800078 0.5768284 0.4380787 -1.1403295 26 O -2.1957466 -0.8053287 -0.3290304 -1.0144201 -2.5829586 -0.0098818 -0.6678015 -0.2805087 -1.1403295 27 O -1.7763243 -0.6637165 -0.3609081 -0.6290879 -2.0645175 -0.9298902 -0.3021426 -0.8878295 -1.9105134 28 O -2.1957466 0.8053287 0.3290304 1.0144201 -2.5829586 -0.0098818 0.6678015 -0.2805087 -1.1403295 29 O -2.5522699 -0.1810955 0.9857626 -0.2157241 -1.2885719 -0.1523895 0.9199542 -0.1822516 -1.9105134 30 O -1.2871353 -0.0000000 0.9648087 -0.0000000 -0.6740944 -0.0000000 0.9432241 0.0000000 -1.9651101 31 O -1.6981812 0.7271506 0.1559574 0.5180592 -3.0805239 0.2898896 0.0909731 0.7185874 -1.1403295 32 O -2.5522699 -0.1810955 -0.9857626 -0.2157241 -1.2885719 0.1523895 -0.9199542 0.1822516 -1.9105134 33 O -1.6981812 -0.7271506 0.1559574 -0.5180592 -3.0805239 -0.2898896 0.0909731 -0.7185874 -1.1403295 34 O -1.4326685 -0.4306781 0.6248545 -0.4653067 -2.4081733 0.7775007 0.6178116 0.7055779 -1.9105134 35 O -1.2871353 -0.0000000 -0.9648087 -0.0000000 -0.6740944 -0.0000000 -0.9432241 -0.0000000 -1.9651101 36 O -2.1957466 -0.8053287 0.3290304 -1.0144201 -2.5829586 0.0098818 0.6678015 0.2805087 -1.1403295 37 O -0.8273546 0.2654545 -0.4824043 0.2654545 -1.1338751 0.8355488 -0.4716121 0.8168561 -1.9651101 38 O -1.4326685 0.4306781 0.6248545 0.4653067 -2.4081733 -0.7775007 0.6178116 -0.7055779 -1.9105134 39 O -3.2741299 -0.3918152 -0.1730731 -0.1827238 -1.5045752 -0.2800078 -0.5768284 -0.4380787 -1.1403295 40 O -1.6981812 0.7271506 -0.1559574 0.5180592 -3.0805239 -0.2898896 -0.0909731 -0.7185874 -1.1403295 41 O -1.6981812 -0.7271506 -0.1559574 -0.5180592 -3.0805239 0.2898896 -0.0909731 0.7185874 -1.1403295 42 O -3.2741299 0.3918152 -0.1730731 0.1827238 -1.5045752 0.2800078 -0.5768284 0.4380787 -1.1403295 43 O -1.7763243 0.6637165 0.3609081 0.6290879 -2.0645175 -0.9298902 0.3021426 -0.8878295 -1.9105134 44 O -0.8273546 -0.2654545 0.4824043 -0.2654545 -1.1338751 0.8355488 0.4716121 0.8168561 -1.9651101 45 O -1.4326685 -0.4306781 -0.6248545 -0.4653067 -2.4081733 -0.7775007 -0.6178116 -0.7055779 -1.9105134 46 O -2.1957466 0.8053287 -0.3290304 1.0144201 -2.5829586 0.0098818 -0.6678015 0.2805087 -1.1403295 47 O -0.8273546 -0.2654545 -0.4824043 -0.2654545 -1.1338751 -0.8355488 -0.4716121 -0.8168561 -1.9651101 48 O -2.5522699 0.1810955 0.9857626 0.2157241 -1.2885719 0.1523895 0.9199542 0.1822516 -1.9105134 ---------------------------------------------------------------------------- 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: 890 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: 2.371 Solver_block: 200 / 480 - Time: 2.362 Solver_block: 300 / 480 - Time: 2.358 Solver_block: 400 / 480 - Time: 2.362 Solver_block: 480 / 480 - Time: 1.922 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.423 --------------------------------- 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: 890 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 12:50:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:50:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 10.969035399389103 0.000000000000000 0.000000000000000 b -5.484517699694551 9.499463310881749 0.000000000000000 c 0.000000000000000 0.000000000000000 7.803763430000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.26636682401651 0.74420602768794 137.327 2 Ba 0.33333333333333 0.66666666666667 0.00316305775604 137.327 3 Ba 0.26636682401651 0.26636682401651 0.24420602768794 137.327 4 Ba 0.73363317598349 0.73363317598349 0.74420602768794 137.327 5 Ba 0.66666666666667 0.33333333333333 0.00316305775604 137.327 6 Ba 0.73363317598349 0.00000000000000 0.24420602768794 137.327 7 Ba 0.66666666666667 0.33333333333333 0.50316305775604 137.327 8 Ba 0.33333333333333 0.66666666666667 0.50316305775604 137.327 9 Ba 0.26636682401651 0.00000000000000 0.74420602768794 137.327 10 Ba 0.00000000000000 0.73363317598349 0.24420602768794 137.327 11 Re 0.60874558195350 0.60874558195350 0.29825185265521 186.207 12 Re 0.60874558195350 0.00000000000000 0.79825185265521 186.207 13 Re 0.39125441804650 0.00000000000000 0.29825185265521 186.207 14 Re 0.00000000000000 0.39125441804650 0.29825185265521 186.207 15 Re 0.00000000000000 0.60874558195350 0.79825185265521 186.207 16 Re 0.39125441804650 0.39125441804650 0.79825185265521 186.207 17 Br 0.00000000000000 0.00000000000000 0.97455878376898 79.904 18 Br 0.00000000000000 0.00000000000000 0.47455878376898 79.904 19 O 0.13147589901882 0.55266550237310 0.75801095707822 15.999 20 O 0.61017155095818 0.86712553369041 0.94039146669067 15.999 21 O 0.86712553369041 0.25695398273223 0.44039146669067 15.999 22 O 0.74304601726777 0.61017155095818 0.44039146669067 15.999 23 O 0.38982844904182 0.25695398273223 0.94039146669067 15.999 24 O 0.00000000000000 0.29561487662362 0.11820897235872 15.999 25 O 0.57881039664572 0.44733449762690 0.75801095707822 15.999 26 O 0.42118960335428 0.86852410098118 0.75801095707822 15.999 27 O 0.13287446630959 0.74304601726777 0.94039146669067 15.999 28 O 0.44733449762690 0.86852410098118 0.25801095707822 15.999 29 O 0.86712553369041 0.61017155095818 0.94039146669067 15.999 30 O 0.70438512337638 0.00000000000000 0.61820897235872 15.999 31 O 0.44733449762690 0.57881039664572 0.75801095707822 15.999 32 O 0.13287446630959 0.38982844904182 0.44039146669067 15.999 33 O 0.86852410098118 0.42118960335428 0.75801095707822 15.999 34 O 0.25695398273223 0.86712553369041 0.44039146669067 15.999 35 O 0.29561487662362 0.00000000000000 0.11820897235872 15.999 36 O 0.57881039664572 0.13147589901882 0.25801095707822 15.999 37 O 0.00000000000000 0.70438512337638 0.61820897235872 15.999 38 O 0.38982844904182 0.13287446630959 0.44039146669067 15.999 39 O 0.42118960335428 0.55266550237310 0.25801095707822 15.999 40 O 0.55266550237310 0.42118960335428 0.25801095707822 15.999 41 O 0.13147589901882 0.57881039664572 0.25801095707822 15.999 42 O 0.86852410098118 0.44733449762690 0.25801095707822 15.999 43 O 0.61017155095818 0.74304601726777 0.44039146669067 15.999 44 O 0.70438512337638 0.70438512337638 0.11820897235872 15.999 45 O 0.74304601726777 0.13287446630959 0.94039146669067 15.999 46 O 0.55266550237310 0.13147589901882 0.75801095707822 15.999 47 O 0.29561487662362 0.29561487662362 0.61820897235872 15.999 48 O 0.25695398273223 0.38982844904182 0.94039146669067 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.969035399389103 0.000000000000000 0.000000000000000 b -5.484517699694551 9.499463310881749 0.000000000000000 c 0.000000000000000 0.000000000000000 15.607526860000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.26636682401651 0.37210301384397 137.327 > 1 2 Ba 0.00000000000000 0.26636682401651 0.87210301384397 137.327 > 1 3 Ba 0.33333333333333 0.66666666666667 0.00158152887802 137.327 > 3 4 Ba 0.33333333333333 0.66666666666667 0.50158152887802 137.327 > 3 5 Ba 0.26636682401651 0.26636682401651 0.12210301384397 137.327 > 5 6 Ba 0.26636682401651 0.26636682401651 0.62210301384397 137.327 > 5 7 Ba 0.73363317598349 0.73363317598349 0.37210301384397 137.327 > 7 8 Ba 0.73363317598349 0.73363317598349 0.87210301384397 137.327 > 7 9 Ba 0.66666666666667 0.33333333333333 0.00158152887802 137.327 > 9 10 Ba 0.66666666666667 0.33333333333333 0.50158152887802 137.327 > 9 11 Ba 0.73363317598349 0.00000000000000 0.12210301384397 137.327 > 11 12 Ba 0.73363317598349 0.00000000000000 0.62210301384397 137.327 > 11 13 Ba 0.66666666666667 0.33333333333333 0.25158152887802 137.327 > 13 14 Ba 0.66666666666667 0.33333333333333 0.75158152887802 137.327 > 13 15 Ba 0.33333333333333 0.66666666666667 0.25158152887802 137.327 > 15 16 Ba 0.33333333333333 0.66666666666667 0.75158152887802 137.327 > 15 17 Ba 0.26636682401651 0.00000000000000 0.37210301384397 137.327 > 17 18 Ba 0.26636682401651 0.00000000000000 0.87210301384397 137.327 > 17 19 Ba 0.00000000000000 0.73363317598349 0.12210301384397 137.327 > 19 20 Ba 0.00000000000000 0.73363317598349 0.62210301384397 137.327 > 19 21 Re 0.60874558195350 0.60874558195350 0.14912592632761 186.207 > 21 22 Re 0.60874558195350 0.60874558195350 0.64912592632761 186.207 > 21 23 Re 0.60874558195350 0.00000000000000 0.39912592632761 186.207 > 23 24 Re 0.60874558195350 0.00000000000000 0.89912592632761 186.207 > 23 25 Re 0.39125441804650 0.00000000000000 0.14912592632761 186.207 > 25 26 Re 0.39125441804650 0.00000000000000 0.64912592632761 186.207 > 25 27 Re 0.00000000000000 0.39125441804650 0.14912592632761 186.207 > 27 28 Re 0.00000000000000 0.39125441804650 0.64912592632761 186.207 > 27 29 Re 0.00000000000000 0.60874558195350 0.39912592632761 186.207 > 29 30 Re 0.00000000000000 0.60874558195350 0.89912592632761 186.207 > 29 31 Re 0.39125441804650 0.39125441804650 0.39912592632761 186.207 > 31 32 Re 0.39125441804650 0.39125441804650 0.89912592632761 186.207 > 31 33 Br 0.00000000000000 0.00000000000000 0.48727939188449 79.904 > 33 34 Br 0.00000000000000 0.00000000000000 0.98727939188449 79.904 > 33 35 Br 0.00000000000000 0.00000000000000 0.23727939188449 79.904 > 35 36 Br 0.00000000000000 0.00000000000000 0.73727939188449 79.904 > 35 37 O 0.13147589901882 0.55266550237310 0.37900547853911 15.999 > 37 38 O 0.13147589901882 0.55266550237310 0.87900547853911 15.999 > 37 39 O 0.61017155095818 0.86712553369041 0.47019573334534 15.999 > 39 40 O 0.61017155095818 0.86712553369041 0.97019573334534 15.999 > 39 41 O 0.86712553369041 0.25695398273223 0.22019573334534 15.999 > 41 42 O 0.86712553369041 0.25695398273223 0.72019573334534 15.999 > 41 43 O 0.74304601726777 0.61017155095818 0.22019573334534 15.999 > 43 44 O 0.74304601726777 0.61017155095818 0.72019573334534 15.999 > 43 45 O 0.38982844904182 0.25695398273223 0.47019573334534 15.999 > 45 46 O 0.38982844904182 0.25695398273223 0.97019573334534 15.999 > 45 47 O 0.00000000000000 0.29561487662362 0.05910448617936 15.999 > 47 48 O 0.00000000000000 0.29561487662362 0.55910448617936 15.999 > 47 49 O 0.57881039664572 0.44733449762690 0.37900547853911 15.999 > 49 50 O 0.57881039664572 0.44733449762690 0.87900547853911 15.999 > 49 51 O 0.42118960335428 0.86852410098118 0.37900547853911 15.999 > 51 52 O 0.42118960335428 0.86852410098118 0.87900547853911 15.999 > 51 53 O 0.13287446630959 0.74304601726777 0.47019573334534 15.999 > 53 54 O 0.13287446630959 0.74304601726777 0.97019573334534 15.999 > 53 55 O 0.44733449762690 0.86852410098118 0.12900547853911 15.999 > 55 56 O 0.44733449762690 0.86852410098118 0.62900547853911 15.999 > 55 57 O 0.86712553369041 0.61017155095818 0.47019573334534 15.999 > 57 58 O 0.86712553369041 0.61017155095818 0.97019573334534 15.999 > 57 59 O 0.70438512337638 0.00000000000000 0.30910448617936 15.999 > 59 60 O 0.70438512337638 0.00000000000000 0.80910448617936 15.999 > 59 61 O 0.44733449762690 0.57881039664572 0.37900547853911 15.999 > 61 62 O 0.44733449762690 0.57881039664572 0.87900547853911 15.999 > 61 63 O 0.13287446630959 0.38982844904182 0.22019573334534 15.999 > 63 64 O 0.13287446630959 0.38982844904182 0.72019573334534 15.999 > 63 65 O 0.86852410098118 0.42118960335428 0.37900547853911 15.999 > 65 66 O 0.86852410098118 0.42118960335428 0.87900547853911 15.999 > 65 67 O 0.25695398273223 0.86712553369041 0.22019573334534 15.999 > 67 68 O 0.25695398273223 0.86712553369041 0.72019573334534 15.999 > 67 69 O 0.29561487662362 0.00000000000000 0.05910448617936 15.999 > 69 70 O 0.29561487662362 0.00000000000000 0.55910448617936 15.999 > 69 71 O 0.57881039664572 0.13147589901882 0.12900547853911 15.999 > 71 72 O 0.57881039664572 0.13147589901882 0.62900547853911 15.999 > 71 73 O 0.00000000000000 0.70438512337638 0.30910448617936 15.999 > 73 74 O 0.00000000000000 0.70438512337638 0.80910448617936 15.999 > 73 75 O 0.38982844904182 0.13287446630959 0.22019573334534 15.999 > 75 76 O 0.38982844904182 0.13287446630959 0.72019573334534 15.999 > 75 77 O 0.42118960335428 0.55266550237310 0.12900547853911 15.999 > 77 78 O 0.42118960335428 0.55266550237310 0.62900547853911 15.999 > 77 79 O 0.55266550237310 0.42118960335428 0.12900547853911 15.999 > 79 80 O 0.55266550237310 0.42118960335428 0.62900547853911 15.999 > 79 81 O 0.13147589901882 0.57881039664572 0.12900547853911 15.999 > 81 82 O 0.13147589901882 0.57881039664572 0.62900547853911 15.999 > 81 83 O 0.86852410098118 0.44733449762690 0.12900547853911 15.999 > 83 84 O 0.86852410098118 0.44733449762690 0.62900547853911 15.999 > 83 85 O 0.61017155095818 0.74304601726777 0.22019573334534 15.999 > 85 86 O 0.61017155095818 0.74304601726777 0.72019573334534 15.999 > 85 87 O 0.70438512337638 0.70438512337638 0.05910448617936 15.999 > 87 88 O 0.70438512337638 0.70438512337638 0.55910448617936 15.999 > 87 89 O 0.74304601726777 0.13287446630959 0.47019573334534 15.999 > 89 90 O 0.74304601726777 0.13287446630959 0.97019573334534 15.999 > 89 91 O 0.55266550237310 0.13147589901882 0.37900547853911 15.999 > 91 92 O 0.55266550237310 0.13147589901882 0.87900547853911 15.999 > 91 93 O 0.29561487662362 0.29561487662362 0.30910448617936 15.999 > 93 94 O 0.29561487662362 0.29561487662362 0.80910448617936 15.999 > 93 95 O 0.25695398273223 0.38982844904182 0.47019573334534 15.999 > 95 96 O 0.25695398273223 0.38982844904182 0.97019573334534 15.999 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1058335 -0.0000000 0.0000000 0.0000000 4.1058335 0.0000000 0.0000000 0.0000000 3.8275333 -------------------------- Born effective charges -------------------------- 1 Ba 2.8015767 -0.1441915 0.1625727 -0.1441915 2.9680748 -0.2815842 0.0738332 -0.1278829 2.9426748 2 Ba 2.9056663 -0.2822890 0.0000000 0.2822890 2.9056663 -0.0000000 -0.0000000 0.0000000 2.8667138 3 Ba 2.8015767 0.1441915 -0.1625727 0.1441915 2.9680748 -0.2815842 -0.0738332 -0.1278829 2.9426748 4 Ba 2.8015767 0.1441915 0.1625727 0.1441915 2.9680748 0.2815842 0.0738332 0.1278829 2.9426748 5 Ba 2.9056663 0.2822890 0.0000000 -0.2822890 2.9056663 -0.0000000 -0.0000000 0.0000000 2.8667138 6 Ba 3.0513238 0.0000000 0.3251455 -0.0000000 2.7183277 -0.0000000 0.1476664 0.0000000 2.9426748 7 Ba 2.9056663 -0.2822890 0.0000000 0.2822890 2.9056663 -0.0000000 -0.0000000 0.0000000 2.8667138 8 Ba 2.9056663 0.2822890 0.0000000 -0.2822890 2.9056663 -0.0000000 -0.0000000 0.0000000 2.8667138 9 Ba 3.0513238 0.0000000 -0.3251455 -0.0000000 2.7183277 -0.0000000 -0.1476664 -0.0000000 2.9426748 10 Ba 2.8015767 -0.1441915 -0.1625727 -0.1441915 2.9680748 0.2815842 -0.0738332 0.1278829 2.9426748 11 Re 5.6037872 -0.6349710 0.5647054 -0.6349710 4.8705859 0.9780984 0.7771432 1.3460515 3.6730244 12 Re 4.5039852 -0.0000000 1.1294108 -0.0000000 5.9703879 -0.0000000 1.5542864 0.0000000 3.6730244 13 Re 4.5039852 -0.0000000 -1.1294108 -0.0000000 5.9703879 -0.0000000 -1.5542864 -0.0000000 3.6730244 14 Re 5.6037872 0.6349710 0.5647054 0.6349710 4.8705859 -0.9780984 0.7771432 -1.3460515 3.6730244 15 Re 5.6037872 0.6349710 -0.5647054 0.6349710 4.8705859 0.9780984 -0.7771432 1.3460515 3.6730244 16 Re 5.6037872 -0.6349710 -0.5647054 -0.6349710 4.8705859 -0.9780984 -0.7771432 -1.3460515 3.6730244 17 Br -1.3768840 -0.0000000 0.0000000 -0.0000000 -1.3768840 -0.0000000 -0.0000000 0.0000000 -1.3801374 18 Br -1.3768840 -0.0000000 0.0000000 -0.0000000 -1.3768840 -0.0000000 -0.0000000 0.0000000 -1.3801374 19 O -3.2741299 0.3918152 0.1730731 0.1827238 -1.5045752 -0.2800078 0.5768284 -0.4380787 -1.1403295 20 O -1.4326685 0.4306781 -0.6248545 0.4653067 -2.4081733 0.7775007 -0.6178116 0.7055779 -1.9105134 21 O -1.7763243 -0.6637165 0.3609081 -0.6290879 -2.0645175 0.9298902 0.3021426 0.8878295 -1.9105134 22 O -2.5522699 0.1810955 -0.9857626 0.2157241 -1.2885719 -0.1523895 -0.9199542 -0.1822516 -1.9105134 23 O -1.7763243 0.6637165 -0.3609081 0.6290879 -2.0645175 0.9298902 -0.3021426 0.8878295 -1.9105134 24 O -0.8273546 0.2654545 0.4824043 0.2654545 -1.1338751 -0.8355488 0.4716121 -0.8168561 -1.9651101 25 O -3.2741299 -0.3918152 0.1730731 -0.1827238 -1.5045752 0.2800078 0.5768284 0.4380787 -1.1403295 26 O -2.1957466 -0.8053287 -0.3290304 -1.0144201 -2.5829586 -0.0098818 -0.6678015 -0.2805087 -1.1403295 27 O -1.7763243 -0.6637165 -0.3609081 -0.6290879 -2.0645175 -0.9298902 -0.3021426 -0.8878295 -1.9105134 28 O -2.1957466 0.8053287 0.3290304 1.0144201 -2.5829586 -0.0098818 0.6678015 -0.2805087 -1.1403295 29 O -2.5522699 -0.1810955 0.9857626 -0.2157241 -1.2885719 -0.1523895 0.9199542 -0.1822516 -1.9105134 30 O -1.2871353 -0.0000000 0.9648087 -0.0000000 -0.6740944 -0.0000000 0.9432241 0.0000000 -1.9651101 31 O -1.6981812 0.7271506 0.1559574 0.5180592 -3.0805239 0.2898896 0.0909731 0.7185874 -1.1403295 32 O -2.5522699 -0.1810955 -0.9857626 -0.2157241 -1.2885719 0.1523895 -0.9199542 0.1822516 -1.9105134 33 O -1.6981812 -0.7271506 0.1559574 -0.5180592 -3.0805239 -0.2898896 0.0909731 -0.7185874 -1.1403295 34 O -1.4326685 -0.4306781 0.6248545 -0.4653067 -2.4081733 0.7775007 0.6178116 0.7055779 -1.9105134 35 O -1.2871353 -0.0000000 -0.9648087 -0.0000000 -0.6740944 -0.0000000 -0.9432241 -0.0000000 -1.9651101 36 O -2.1957466 -0.8053287 0.3290304 -1.0144201 -2.5829586 0.0098818 0.6678015 0.2805087 -1.1403295 37 O -0.8273546 0.2654545 -0.4824043 0.2654545 -1.1338751 0.8355488 -0.4716121 0.8168561 -1.9651101 38 O -1.4326685 0.4306781 0.6248545 0.4653067 -2.4081733 -0.7775007 0.6178116 -0.7055779 -1.9105134 39 O -3.2741299 -0.3918152 -0.1730731 -0.1827238 -1.5045752 -0.2800078 -0.5768284 -0.4380787 -1.1403295 40 O -1.6981812 0.7271506 -0.1559574 0.5180592 -3.0805239 -0.2898896 -0.0909731 -0.7185874 -1.1403295 41 O -1.6981812 -0.7271506 -0.1559574 -0.5180592 -3.0805239 0.2898896 -0.0909731 0.7185874 -1.1403295 42 O -3.2741299 0.3918152 -0.1730731 0.1827238 -1.5045752 0.2800078 -0.5768284 0.4380787 -1.1403295 43 O -1.7763243 0.6637165 0.3609081 0.6290879 -2.0645175 -0.9298902 0.3021426 -0.8878295 -1.9105134 44 O -0.8273546 -0.2654545 0.4824043 -0.2654545 -1.1338751 0.8355488 0.4716121 0.8168561 -1.9651101 45 O -1.4326685 -0.4306781 -0.6248545 -0.4653067 -2.4081733 -0.7775007 -0.6178116 -0.7055779 -1.9105134 46 O -2.1957466 0.8053287 -0.3290304 1.0144201 -2.5829586 0.0098818 -0.6678015 0.2805087 -1.1403295 47 O -0.8273546 -0.2654545 -0.4824043 -0.2654545 -1.1338751 -0.8355488 -0.4716121 -0.8168561 -1.9651101 48 O -2.5522699 0.1810955 0.9857626 0.2157241 -1.2885719 0.1523895 0.9199542 0.1822516 -1.9105134 ---------------------------------------------------------------------------- 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[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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[ 47, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000017 (zzz) 0.00000017 (zzz) 0.00000017 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xz) -0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:51:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:51:10]------------------------- 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 10.969035399389103 0.000000000000000 0.000000000000000 b -5.484517699694551 9.499463310881749 0.000000000000000 c 0.000000000000000 0.000000000000000 7.803763430000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.26636682401651 0.74420602768794 137.327 2 Ba 0.33333333333333 0.66666666666667 0.00316305775604 137.327 3 Ba 0.26636682401651 0.26636682401651 0.24420602768794 137.327 4 Ba 0.73363317598349 0.73363317598349 0.74420602768794 137.327 5 Ba 0.66666666666667 0.33333333333333 0.00316305775604 137.327 6 Ba 0.73363317598349 0.00000000000000 0.24420602768794 137.327 7 Ba 0.66666666666667 0.33333333333333 0.50316305775604 137.327 8 Ba 0.33333333333333 0.66666666666667 0.50316305775604 137.327 9 Ba 0.26636682401651 0.00000000000000 0.74420602768794 137.327 10 Ba 0.00000000000000 0.73363317598349 0.24420602768794 137.327 11 Re 0.60874558195350 0.60874558195350 0.29825185265521 186.207 12 Re 0.60874558195350 0.00000000000000 0.79825185265521 186.207 13 Re 0.39125441804650 0.00000000000000 0.29825185265521 186.207 14 Re 0.00000000000000 0.39125441804650 0.29825185265521 186.207 15 Re 0.00000000000000 0.60874558195350 0.79825185265521 186.207 16 Re 0.39125441804650 0.39125441804650 0.79825185265521 186.207 17 Br 0.00000000000000 0.00000000000000 0.97455878376898 79.904 18 Br 0.00000000000000 0.00000000000000 0.47455878376898 79.904 19 O 0.13147589901882 0.55266550237310 0.75801095707822 15.999 20 O 0.61017155095818 0.86712553369041 0.94039146669067 15.999 21 O 0.86712553369041 0.25695398273223 0.44039146669067 15.999 22 O 0.74304601726777 0.61017155095818 0.44039146669067 15.999 23 O 0.38982844904182 0.25695398273223 0.94039146669067 15.999 24 O 0.00000000000000 0.29561487662362 0.11820897235872 15.999 25 O 0.57881039664572 0.44733449762690 0.75801095707822 15.999 26 O 0.42118960335428 0.86852410098118 0.75801095707822 15.999 27 O 0.13287446630959 0.74304601726777 0.94039146669067 15.999 28 O 0.44733449762690 0.86852410098118 0.25801095707822 15.999 29 O 0.86712553369041 0.61017155095818 0.94039146669067 15.999 30 O 0.70438512337638 0.00000000000000 0.61820897235872 15.999 31 O 0.44733449762690 0.57881039664572 0.75801095707822 15.999 32 O 0.13287446630959 0.38982844904182 0.44039146669067 15.999 33 O 0.86852410098118 0.42118960335428 0.75801095707822 15.999 34 O 0.25695398273223 0.86712553369041 0.44039146669067 15.999 35 O 0.29561487662362 0.00000000000000 0.11820897235872 15.999 36 O 0.57881039664572 0.13147589901882 0.25801095707822 15.999 37 O 0.00000000000000 0.70438512337638 0.61820897235872 15.999 38 O 0.38982844904182 0.13287446630959 0.44039146669067 15.999 39 O 0.42118960335428 0.55266550237310 0.25801095707822 15.999 40 O 0.55266550237310 0.42118960335428 0.25801095707822 15.999 41 O 0.13147589901882 0.57881039664572 0.25801095707822 15.999 42 O 0.86852410098118 0.44733449762690 0.25801095707822 15.999 43 O 0.61017155095818 0.74304601726777 0.44039146669067 15.999 44 O 0.70438512337638 0.70438512337638 0.11820897235872 15.999 45 O 0.74304601726777 0.13287446630959 0.94039146669067 15.999 46 O 0.55266550237310 0.13147589901882 0.75801095707822 15.999 47 O 0.29561487662362 0.29561487662362 0.61820897235872 15.999 48 O 0.25695398273223 0.38982844904182 0.94039146669067 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.969035399389103 0.000000000000000 0.000000000000000 b -5.484517699694551 9.499463310881749 0.000000000000000 c 0.000000000000000 0.000000000000000 15.607526860000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.26636682401651 0.37210301384397 137.327 > 1 2 Ba 0.00000000000000 0.26636682401651 0.87210301384397 137.327 > 1 3 Ba 0.33333333333333 0.66666666666667 0.00158152887802 137.327 > 3 4 Ba 0.33333333333333 0.66666666666667 0.50158152887802 137.327 > 3 5 Ba 0.26636682401651 0.26636682401651 0.12210301384397 137.327 > 5 6 Ba 0.26636682401651 0.26636682401651 0.62210301384397 137.327 > 5 7 Ba 0.73363317598349 0.73363317598349 0.37210301384397 137.327 > 7 8 Ba 0.73363317598349 0.73363317598349 0.87210301384397 137.327 > 7 9 Ba 0.66666666666667 0.33333333333333 0.00158152887802 137.327 > 9 10 Ba 0.66666666666667 0.33333333333333 0.50158152887802 137.327 > 9 11 Ba 0.73363317598349 0.00000000000000 0.12210301384397 137.327 > 11 12 Ba 0.73363317598349 0.00000000000000 0.62210301384397 137.327 > 11 13 Ba 0.66666666666667 0.33333333333333 0.25158152887802 137.327 > 13 14 Ba 0.66666666666667 0.33333333333333 0.75158152887802 137.327 > 13 15 Ba 0.33333333333333 0.66666666666667 0.25158152887802 137.327 > 15 16 Ba 0.33333333333333 0.66666666666667 0.75158152887802 137.327 > 15 17 Ba 0.26636682401651 0.00000000000000 0.37210301384397 137.327 > 17 18 Ba 0.26636682401651 0.00000000000000 0.87210301384397 137.327 > 17 19 Ba 0.00000000000000 0.73363317598349 0.12210301384397 137.327 > 19 20 Ba 0.00000000000000 0.73363317598349 0.62210301384397 137.327 > 19 21 Re 0.60874558195350 0.60874558195350 0.14912592632761 186.207 > 21 22 Re 0.60874558195350 0.60874558195350 0.64912592632761 186.207 > 21 23 Re 0.60874558195350 0.00000000000000 0.39912592632761 186.207 > 23 24 Re 0.60874558195350 0.00000000000000 0.89912592632761 186.207 > 23 25 Re 0.39125441804650 0.00000000000000 0.14912592632761 186.207 > 25 26 Re 0.39125441804650 0.00000000000000 0.64912592632761 186.207 > 25 27 Re 0.00000000000000 0.39125441804650 0.14912592632761 186.207 > 27 28 Re 0.00000000000000 0.39125441804650 0.64912592632761 186.207 > 27 29 Re 0.00000000000000 0.60874558195350 0.39912592632761 186.207 > 29 30 Re 0.00000000000000 0.60874558195350 0.89912592632761 186.207 > 29 31 Re 0.39125441804650 0.39125441804650 0.39912592632761 186.207 > 31 32 Re 0.39125441804650 0.39125441804650 0.89912592632761 186.207 > 31 33 Br 0.00000000000000 0.00000000000000 0.48727939188449 79.904 > 33 34 Br 0.00000000000000 0.00000000000000 0.98727939188449 79.904 > 33 35 Br 0.00000000000000 0.00000000000000 0.23727939188449 79.904 > 35 36 Br 0.00000000000000 0.00000000000000 0.73727939188449 79.904 > 35 37 O 0.13147589901882 0.55266550237310 0.37900547853911 15.999 > 37 38 O 0.13147589901882 0.55266550237310 0.87900547853911 15.999 > 37 39 O 0.61017155095818 0.86712553369041 0.47019573334534 15.999 > 39 40 O 0.61017155095818 0.86712553369041 0.97019573334534 15.999 > 39 41 O 0.86712553369041 0.25695398273223 0.22019573334534 15.999 > 41 42 O 0.86712553369041 0.25695398273223 0.72019573334534 15.999 > 41 43 O 0.74304601726777 0.61017155095818 0.22019573334534 15.999 > 43 44 O 0.74304601726777 0.61017155095818 0.72019573334534 15.999 > 43 45 O 0.38982844904182 0.25695398273223 0.47019573334534 15.999 > 45 46 O 0.38982844904182 0.25695398273223 0.97019573334534 15.999 > 45 47 O 0.00000000000000 0.29561487662362 0.05910448617936 15.999 > 47 48 O 0.00000000000000 0.29561487662362 0.55910448617936 15.999 > 47 49 O 0.57881039664572 0.44733449762690 0.37900547853911 15.999 > 49 50 O 0.57881039664572 0.44733449762690 0.87900547853911 15.999 > 49 51 O 0.42118960335428 0.86852410098118 0.37900547853911 15.999 > 51 52 O 0.42118960335428 0.86852410098118 0.87900547853911 15.999 > 51 53 O 0.13287446630959 0.74304601726777 0.47019573334534 15.999 > 53 54 O 0.13287446630959 0.74304601726777 0.97019573334534 15.999 > 53 55 O 0.44733449762690 0.86852410098118 0.12900547853911 15.999 > 55 56 O 0.44733449762690 0.86852410098118 0.62900547853911 15.999 > 55 57 O 0.86712553369041 0.61017155095818 0.47019573334534 15.999 > 57 58 O 0.86712553369041 0.61017155095818 0.97019573334534 15.999 > 57 59 O 0.70438512337638 0.00000000000000 0.30910448617936 15.999 > 59 60 O 0.70438512337638 0.00000000000000 0.80910448617936 15.999 > 59 61 O 0.44733449762690 0.57881039664572 0.37900547853911 15.999 > 61 62 O 0.44733449762690 0.57881039664572 0.87900547853911 15.999 > 61 63 O 0.13287446630959 0.38982844904182 0.22019573334534 15.999 > 63 64 O 0.13287446630959 0.38982844904182 0.72019573334534 15.999 > 63 65 O 0.86852410098118 0.42118960335428 0.37900547853911 15.999 > 65 66 O 0.86852410098118 0.42118960335428 0.87900547853911 15.999 > 65 67 O 0.25695398273223 0.86712553369041 0.22019573334534 15.999 > 67 68 O 0.25695398273223 0.86712553369041 0.72019573334534 15.999 > 67 69 O 0.29561487662362 0.00000000000000 0.05910448617936 15.999 > 69 70 O 0.29561487662362 0.00000000000000 0.55910448617936 15.999 > 69 71 O 0.57881039664572 0.13147589901882 0.12900547853911 15.999 > 71 72 O 0.57881039664572 0.13147589901882 0.62900547853911 15.999 > 71 73 O 0.00000000000000 0.70438512337638 0.30910448617936 15.999 > 73 74 O 0.00000000000000 0.70438512337638 0.80910448617936 15.999 > 73 75 O 0.38982844904182 0.13287446630959 0.22019573334534 15.999 > 75 76 O 0.38982844904182 0.13287446630959 0.72019573334534 15.999 > 75 77 O 0.42118960335428 0.55266550237310 0.12900547853911 15.999 > 77 78 O 0.42118960335428 0.55266550237310 0.62900547853911 15.999 > 77 79 O 0.55266550237310 0.42118960335428 0.12900547853911 15.999 > 79 80 O 0.55266550237310 0.42118960335428 0.62900547853911 15.999 > 79 81 O 0.13147589901882 0.57881039664572 0.12900547853911 15.999 > 81 82 O 0.13147589901882 0.57881039664572 0.62900547853911 15.999 > 81 83 O 0.86852410098118 0.44733449762690 0.12900547853911 15.999 > 83 84 O 0.86852410098118 0.44733449762690 0.62900547853911 15.999 > 83 85 O 0.61017155095818 0.74304601726777 0.22019573334534 15.999 > 85 86 O 0.61017155095818 0.74304601726777 0.72019573334534 15.999 > 85 87 O 0.70438512337638 0.70438512337638 0.05910448617936 15.999 > 87 88 O 0.70438512337638 0.70438512337638 0.55910448617936 15.999 > 87 89 O 0.74304601726777 0.13287446630959 0.47019573334534 15.999 > 89 90 O 0.74304601726777 0.13287446630959 0.97019573334534 15.999 > 89 91 O 0.55266550237310 0.13147589901882 0.37900547853911 15.999 > 91 92 O 0.55266550237310 0.13147589901882 0.87900547853911 15.999 > 91 93 O 0.29561487662362 0.29561487662362 0.30910448617936 15.999 > 93 94 O 0.29561487662362 0.29561487662362 0.80910448617936 15.999 > 93 95 O 0.25695398273223 0.38982844904182 0.47019573334534 15.999 > 95 96 O 0.25695398273223 0.38982844904182 0.97019573334534 15.999 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1058335 -0.0000000 0.0000000 0.0000000 4.1058335 0.0000000 0.0000000 0.0000000 3.8275333 -------------------------- Born effective charges -------------------------- 1 Ba 2.8015767 -0.1441915 0.1625727 -0.1441915 2.9680748 -0.2815842 0.0738332 -0.1278829 2.9426748 2 Ba 2.9056663 -0.2822890 0.0000000 0.2822890 2.9056663 -0.0000000 -0.0000000 0.0000000 2.8667138 3 Ba 2.8015767 0.1441915 -0.1625727 0.1441915 2.9680748 -0.2815842 -0.0738332 -0.1278829 2.9426748 4 Ba 2.8015767 0.1441915 0.1625727 0.1441915 2.9680748 0.2815842 0.0738332 0.1278829 2.9426748 5 Ba 2.9056663 0.2822890 0.0000000 -0.2822890 2.9056663 -0.0000000 -0.0000000 0.0000000 2.8667138 6 Ba 3.0513238 0.0000000 0.3251455 -0.0000000 2.7183277 -0.0000000 0.1476664 0.0000000 2.9426748 7 Ba 2.9056663 -0.2822890 0.0000000 0.2822890 2.9056663 -0.0000000 -0.0000000 0.0000000 2.8667138 8 Ba 2.9056663 0.2822890 0.0000000 -0.2822890 2.9056663 -0.0000000 -0.0000000 0.0000000 2.8667138 9 Ba 3.0513238 0.0000000 -0.3251455 -0.0000000 2.7183277 -0.0000000 -0.1476664 -0.0000000 2.9426748 10 Ba 2.8015767 -0.1441915 -0.1625727 -0.1441915 2.9680748 0.2815842 -0.0738332 0.1278829 2.9426748 11 Re 5.6037872 -0.6349710 0.5647054 -0.6349710 4.8705859 0.9780984 0.7771432 1.3460515 3.6730244 12 Re 4.5039852 -0.0000000 1.1294108 -0.0000000 5.9703879 -0.0000000 1.5542864 0.0000000 3.6730244 13 Re 4.5039852 -0.0000000 -1.1294108 -0.0000000 5.9703879 -0.0000000 -1.5542864 -0.0000000 3.6730244 14 Re 5.6037872 0.6349710 0.5647054 0.6349710 4.8705859 -0.9780984 0.7771432 -1.3460515 3.6730244 15 Re 5.6037872 0.6349710 -0.5647054 0.6349710 4.8705859 0.9780984 -0.7771432 1.3460515 3.6730244 16 Re 5.6037872 -0.6349710 -0.5647054 -0.6349710 4.8705859 -0.9780984 -0.7771432 -1.3460515 3.6730244 17 Br -1.3768840 -0.0000000 0.0000000 -0.0000000 -1.3768840 -0.0000000 -0.0000000 0.0000000 -1.3801374 18 Br -1.3768840 -0.0000000 0.0000000 -0.0000000 -1.3768840 -0.0000000 -0.0000000 0.0000000 -1.3801374 19 O -3.2741299 0.3918152 0.1730731 0.1827238 -1.5045752 -0.2800078 0.5768284 -0.4380787 -1.1403295 20 O -1.4326685 0.4306781 -0.6248545 0.4653067 -2.4081733 0.7775007 -0.6178116 0.7055779 -1.9105134 21 O -1.7763243 -0.6637165 0.3609081 -0.6290879 -2.0645175 0.9298902 0.3021426 0.8878295 -1.9105134 22 O -2.5522699 0.1810955 -0.9857626 0.2157241 -1.2885719 -0.1523895 -0.9199542 -0.1822516 -1.9105134 23 O -1.7763243 0.6637165 -0.3609081 0.6290879 -2.0645175 0.9298902 -0.3021426 0.8878295 -1.9105134 24 O -0.8273546 0.2654545 0.4824043 0.2654545 -1.1338751 -0.8355488 0.4716121 -0.8168561 -1.9651101 25 O -3.2741299 -0.3918152 0.1730731 -0.1827238 -1.5045752 0.2800078 0.5768284 0.4380787 -1.1403295 26 O -2.1957466 -0.8053287 -0.3290304 -1.0144201 -2.5829586 -0.0098818 -0.6678015 -0.2805087 -1.1403295 27 O -1.7763243 -0.6637165 -0.3609081 -0.6290879 -2.0645175 -0.9298902 -0.3021426 -0.8878295 -1.9105134 28 O -2.1957466 0.8053287 0.3290304 1.0144201 -2.5829586 -0.0098818 0.6678015 -0.2805087 -1.1403295 29 O -2.5522699 -0.1810955 0.9857626 -0.2157241 -1.2885719 -0.1523895 0.9199542 -0.1822516 -1.9105134 30 O -1.2871353 -0.0000000 0.9648087 -0.0000000 -0.6740944 -0.0000000 0.9432241 0.0000000 -1.9651101 31 O -1.6981812 0.7271506 0.1559574 0.5180592 -3.0805239 0.2898896 0.0909731 0.7185874 -1.1403295 32 O -2.5522699 -0.1810955 -0.9857626 -0.2157241 -1.2885719 0.1523895 -0.9199542 0.1822516 -1.9105134 33 O -1.6981812 -0.7271506 0.1559574 -0.5180592 -3.0805239 -0.2898896 0.0909731 -0.7185874 -1.1403295 34 O -1.4326685 -0.4306781 0.6248545 -0.4653067 -2.4081733 0.7775007 0.6178116 0.7055779 -1.9105134 35 O -1.2871353 -0.0000000 -0.9648087 -0.0000000 -0.6740944 -0.0000000 -0.9432241 -0.0000000 -1.9651101 36 O -2.1957466 -0.8053287 0.3290304 -1.0144201 -2.5829586 0.0098818 0.6678015 0.2805087 -1.1403295 37 O -0.8273546 0.2654545 -0.4824043 0.2654545 -1.1338751 0.8355488 -0.4716121 0.8168561 -1.9651101 38 O -1.4326685 0.4306781 0.6248545 0.4653067 -2.4081733 -0.7775007 0.6178116 -0.7055779 -1.9105134 39 O -3.2741299 -0.3918152 -0.1730731 -0.1827238 -1.5045752 -0.2800078 -0.5768284 -0.4380787 -1.1403295 40 O -1.6981812 0.7271506 -0.1559574 0.5180592 -3.0805239 -0.2898896 -0.0909731 -0.7185874 -1.1403295 41 O -1.6981812 -0.7271506 -0.1559574 -0.5180592 -3.0805239 0.2898896 -0.0909731 0.7185874 -1.1403295 42 O -3.2741299 0.3918152 -0.1730731 0.1827238 -1.5045752 0.2800078 -0.5768284 0.4380787 -1.1403295 43 O -1.7763243 0.6637165 0.3609081 0.6290879 -2.0645175 -0.9298902 0.3021426 -0.8878295 -1.9105134 44 O -0.8273546 -0.2654545 0.4824043 -0.2654545 -1.1338751 0.8355488 0.4716121 0.8168561 -1.9651101 45 O -1.4326685 -0.4306781 -0.6248545 -0.4653067 -2.4081733 -0.7775007 -0.6178116 -0.7055779 -1.9105134 46 O -2.1957466 0.8053287 -0.3290304 1.0144201 -2.5829586 0.0098818 -0.6678015 0.2805087 -1.1403295 47 O -0.8273546 -0.2654545 -0.4824043 -0.2654545 -1.1338751 -0.8355488 -0.4716121 -0.8168561 -1.9651101 48 O -2.5522699 0.1810955 0.9857626 0.2157241 -1.2885719 0.1523895 0.9199542 0.1822516 -1.9105134 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000017 (zzz) 0.00000017 (zzz) 0.00000017 (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: 0.44, 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 1.56e-04 1.56e-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 1.214 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.775 ( -0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 -0.000) 0.000 1.839 ( -0.000 -0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.891 ( -0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 -0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.032 ( -0.000 0.000 -0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 -0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.213 ( -0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.278 ( -0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 -0.000 0.000) 0.000 2.583 ( 0.000 0.000 -0.000) 0.000 2.584 ( 0.000 -0.000 0.000) 0.000 2.584 ( -0.000 0.000 -0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 -0.000) 0.000 2.730 ( -0.000 0.000 0.000) 0.000 2.756 ( -0.000 -0.000 0.000) 0.000 2.777 ( 0.000 0.000 0.000) 0.000 2.777 ( 0.000 -0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.932 ( -0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 -0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 -0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 -0.000 0.000) 0.000 3.493 ( 0.000 -0.000 0.000) 0.000 3.493 ( 0.000 -0.000 -0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 -0.000) 0.000 3.673 ( 0.000 -0.000 0.000) 0.000 3.673 ( 0.000 -0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 -0.000 -0.000) 0.000 4.111 ( -0.000 0.000 0.000) 0.000 4.119 ( 0.000 0.000 -0.000) 0.000 4.119 ( 0.000 0.000 -0.000) 0.000 4.199 ( -0.000 0.000 0.000) 0.000 4.347 ( 0.000 -0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 4.552 ( -0.000 0.000 0.000) 0.000 4.552 ( 0.000 0.000 -0.000) 0.000 4.740 ( 0.000 -0.000 0.000) 0.000 5.035 ( 0.000 -0.000 0.000) 0.000 5.035 ( 0.000 0.000 0.000) 0.000 5.192 ( 0.000 0.000 -0.000) 0.000 5.192 ( 0.000 -0.000 0.000) 0.000 5.244 ( -0.000 0.000 -0.000) 0.000 5.244 ( 0.000 -0.000 0.000) 0.000 5.350 ( 0.000 0.000 -0.000) 0.000 5.350 ( 0.000 -0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.900 ( -0.000 0.000 0.000) 0.000 6.333 ( 0.000 0.000 0.000) 0.000 6.333 ( -0.000 -0.000 0.000) 0.000 6.382 ( 0.000 -0.000 0.000) 0.000 6.457 ( 0.000 -0.000 0.000) 0.000 6.457 ( 0.000 -0.000 -0.000) 0.000 6.478 ( 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 9.764 ( 0.000 0.000 0.000) 0.000 9.764 ( 0.000 0.000 0.000) 0.000 9.850 ( 0.000 -0.000 0.000) 0.000 9.858 ( -0.000 0.000 0.000) 0.000 9.909 ( 0.000 -0.000 0.000) 0.000 9.909 ( -0.000 -0.000 -0.000) 0.000 10.128 ( 0.000 0.000 0.000) 0.000 10.155 ( -0.000 -0.000 0.000) 0.000 10.155 ( 0.000 0.000 0.000) 0.000 10.187 ( -0.000 0.000 0.000) 0.000 10.302 ( -0.000 -0.000 0.000) 0.000 10.502 ( 0.000 0.000 -0.000) 0.000 10.502 ( 0.000 -0.000 -0.000) 0.000 10.909 ( 0.000 0.000 -0.000) 0.000 10.909 ( 0.000 0.000 -0.000) 0.000 11.132 ( 0.000 0.000 0.000) 0.000 11.132 ( -0.000 -0.000 -0.000) 0.000 11.167 ( 0.000 -0.000 0.000) 0.000 11.179 ( 0.000 0.000 0.000) 0.000 11.179 ( 0.000 0.000 -0.000) 0.000 11.362 ( 0.000 -0.000 0.000) 0.000 11.437 ( 0.000 -0.000 0.000) 0.000 11.437 ( 0.000 0.000 0.000) 0.000 12.058 ( -0.000 0.000 0.000) 0.000 12.143 ( 0.000 0.000 0.000) 0.000 12.143 ( 0.000 0.000 0.000) 0.000 12.237 ( 0.000 0.000 0.000) 0.000 12.581 ( 0.000 0.000 0.000) 0.000 15.425 ( 0.000 0.000 0.000) 0.000 15.425 ( -0.000 0.000 -0.000) 0.000 15.559 ( 0.000 0.000 0.000) 0.000 15.589 ( -0.000 0.000 0.000) 0.000 15.589 ( -0.000 -0.000 -0.000) 0.000 15.736 ( 0.000 0.000 0.000) 0.000 19.153 ( 0.000 0.000 0.000) 0.000 19.153 ( 0.000 0.000 0.000) 0.000 19.327 ( 0.000 0.000 0.000) 0.000 19.477 ( 0.000 0.000 0.000) 0.000 19.477 ( 0.000 0.000 -0.000) 0.000 19.505 ( 0.000 -0.000 0.000) 0.000 20.420 ( -0.000 -0.000 -0.000) 0.000 20.420 ( -0.000 0.000 0.000) 0.000 20.659 ( 0.000 -0.000 0.000) 0.000 20.745 ( -0.000 -0.000 -0.000) 0.000 20.745 ( 0.000 0.000 0.000) 0.000 20.874 ( 0.000 0.000 -0.000) 0.000 20.874 ( 0.000 0.000 0.000) 0.000 21.036 ( 0.000 0.000 0.000) 0.000 21.058 ( 0.000 0.000 0.000) 0.000 21.891 ( 0.000 -0.000 -0.000) 0.000 21.891 ( 0.000 -0.000 0.000) 0.000 22.855 ( 0.000 -0.000 0.000) 0.000 24.305 ( -0.000 -0.000 0.000) 0.000 24.314 ( 0.000 0.000 0.000) 0.000 24.314 ( 0.000 0.000 0.000) 0.000 24.544 ( -0.000 -0.000 0.000) 0.000 24.544 ( 0.000 -0.000 0.000) 0.000 24.610 ( 0.000 0.000 0.000) 0.000 27.536 ( 0.000 -0.000 0.000) 0.000 27.536 ( 0.000 -0.000 -0.000) 0.000 27.564 ( 0.000 -0.000 -0.000) 0.000 27.564 ( 0.000 -0.000 0.000) 0.000 27.570 ( 0.000 -0.000 0.000) 0.000 27.627 ( 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 1.56e-04 1.56e-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| 0.392 ( 15.849 9.150 0.000) 18.301 0.455 ( 18.161 10.485 0.000) 20.970 0.809 ( 30.883 17.830 0.000) 35.661 1.217 ( -0.492 -0.284 0.000) 0.568 1.252 ( 2.643 1.526 0.000) 3.052 1.456 ( -3.850 -2.223 0.000) 4.445 1.459 ( -2.683 -1.549 0.000) 3.099 1.556 ( 2.498 1.442 0.000) 2.885 1.593 ( -9.233 -5.330 0.000) 10.661 1.783 ( -3.335 -1.926 0.000) 3.851 1.820 ( -2.855 -1.648 0.000) 3.297 1.861 ( -3.423 -1.976 0.000) 3.953 1.870 ( -0.968 -0.559 0.000) 1.117 1.934 ( 3.145 1.816 0.000) 3.632 2.039 ( 1.427 0.824 0.000) 1.648 2.063 ( -5.288 -3.053 0.000) 6.106 2.125 ( 4.410 2.546 0.000) 5.092 2.133 ( 5.125 2.959 0.000) 5.917 2.162 ( 1.717 0.991 0.000) 1.983 2.180 ( 4.810 2.777 0.000) 5.554 2.224 ( 1.576 0.910 0.000) 1.820 2.279 ( 2.602 1.502 0.000) 3.004 2.293 ( 4.440 2.563 0.000) 5.126 2.315 ( 2.928 1.690 0.000) 3.381 2.329 ( 2.006 1.158 0.000) 2.316 2.494 ( -4.035 -2.330 0.000) 4.660 2.507 ( -3.818 -2.204 0.000) 4.408 2.598 ( -2.144 -1.238 0.000) 2.475 2.629 ( -2.708 -1.564 0.000) 3.127 2.641 ( 3.152 1.820 0.000) 3.640 2.707 ( -2.967 -1.713 0.000) 3.426 2.726 ( 1.768 1.021 0.000) 2.042 2.751 ( -1.986 -1.146 0.000) 2.293 2.830 ( -4.754 -2.745 0.000) 5.490 2.881 ( 0.075 0.043 0.000) 0.086 2.920 ( -1.290 -0.745 0.000) 1.490 2.922 ( 3.656 2.111 0.000) 4.222 3.032 ( 1.447 0.835 0.000) 1.671 3.152 ( -4.459 -2.574 0.000) 5.149 3.310 ( -5.245 -3.028 0.000) 6.057 3.325 ( 0.036 0.021 0.000) 0.042 3.397 ( -3.262 -1.883 0.000) 3.767 3.418 ( -4.136 -2.388 0.000) 4.776 3.477 ( 1.120 0.647 0.000) 1.293 3.503 ( 0.278 0.160 0.000) 0.321 3.526 ( -1.119 -0.646 0.000) 1.292 3.553 ( -0.199 -0.115 0.000) 0.230 3.676 ( 0.274 0.158 0.000) 0.316 3.681 ( 4.479 2.586 0.000) 5.171 3.830 ( -1.887 -1.090 0.000) 2.179 3.851 ( -0.316 -0.183 0.000) 0.365 3.953 ( -1.555 -0.898 0.000) 1.795 4.009 ( -4.313 -2.490 0.000) 4.980 4.163 ( -0.128 -0.074 0.000) 0.148 4.168 ( -4.101 -2.368 0.000) 4.736 4.237 ( 3.941 2.275 0.000) 4.551 4.297 ( -0.154 -0.089 0.000) 0.178 4.442 ( -1.884 -1.088 0.000) 2.175 4.564 ( -1.182 -0.682 0.000) 1.364 4.686 ( 7.466 4.311 0.000) 8.621 4.764 ( 3.320 1.917 0.000) 3.834 5.041 ( -0.711 -0.411 0.000) 0.821 5.140 ( -1.247 -0.720 0.000) 1.440 5.181 ( 1.345 0.776 0.000) 1.553 5.276 ( -1.208 -0.698 0.000) 1.395 5.288 ( -0.052 -0.030 0.000) 0.060 5.307 ( 2.035 1.175 0.000) 2.350 5.339 ( 0.275 0.159 0.000) 0.317 5.347 ( -0.303 -0.175 0.000) 0.350 5.427 ( 0.537 0.310 0.000) 0.621 5.557 ( 4.167 2.406 0.000) 4.812 5.882 ( -1.527 -0.882 0.000) 1.763 6.312 ( -1.544 -0.891 0.000) 1.783 6.331 ( -0.061 -0.035 0.000) 0.071 6.381 ( -0.249 -0.144 0.000) 0.288 6.402 ( -2.068 -1.194 0.000) 2.388 6.491 ( 0.197 0.114 0.000) 0.228 6.533 ( 2.105 1.215 0.000) 2.430 9.742 ( 0.111 0.064 0.000) 0.128 9.747 ( 0.587 0.339 0.000) 0.677 9.776 ( 0.819 0.473 0.000) 0.945 9.787 ( 1.033 0.596 0.000) 1.193 9.839 ( -1.157 -0.668 0.000) 1.337 9.861 ( 0.849 0.490 0.000) 0.980 9.909 ( 0.061 0.035 0.000) 0.070 9.934 ( 0.501 0.289 0.000) 0.579 10.124 ( -1.762 -1.017 0.000) 2.034 10.133 ( -0.617 -0.356 0.000) 0.713 10.141 ( -1.041 -0.601 0.000) 1.202 10.174 ( -0.308 -0.178 0.000) 0.356 10.312 ( 0.858 0.496 0.000) 0.991 10.492 ( -0.719 -0.415 0.000) 0.831 10.526 ( 1.411 0.815 0.000) 1.630 10.929 ( 1.556 0.898 0.000) 1.797 11.030 ( -2.959 -1.708 0.000) 3.416 11.126 ( 0.761 0.439 0.000) 0.879 11.144 ( 0.800 0.462 0.000) 0.924 11.166 ( -1.175 -0.678 0.000) 1.356 11.311 ( 5.598 3.232 0.000) 6.465 11.345 ( -1.049 -0.606 0.000) 1.212 11.414 ( -1.739 -1.004 0.000) 2.008 11.455 ( 2.113 1.220 0.000) 2.440 11.953 ( 6.429 3.712 0.000) 7.423 11.981 ( -5.139 -2.967 0.000) 5.934 12.156 ( 0.321 0.186 0.000) 0.371 12.214 ( -1.660 -0.958 0.000) 1.916 12.538 ( -4.119 -2.378 0.000) 4.757 12.618 ( -0.632 -0.365 0.000) 0.730 15.427 ( -0.185 -0.107 0.000) 0.214 15.439 ( 1.040 0.600 0.000) 1.200 15.551 ( -0.675 -0.390 0.000) 0.779 15.599 ( 0.641 0.370 0.000) 0.741 15.602 ( 0.924 0.533 0.000) 1.067 15.716 ( -1.444 -0.834 0.000) 1.668 19.139 ( -0.975 -0.563 0.000) 1.126 19.215 ( -0.493 -0.284 0.000) 0.569 19.306 ( -0.878 -0.507 0.000) 1.013 19.477 ( -0.615 -0.355 0.000) 0.710 19.515 ( 2.336 1.348 0.000) 2.697 19.516 ( 1.252 0.723 0.000) 1.446 20.398 ( -0.509 -0.294 0.000) 0.588 20.434 ( 1.190 0.687 0.000) 1.374 20.621 ( -2.753 -1.589 0.000) 3.179 20.785 ( 2.042 1.179 0.000) 2.358 20.854 ( -1.814 -1.047 0.000) 2.095 20.855 ( -1.400 -0.808 0.000) 1.617 21.016 ( -2.792 -1.612 0.000) 3.224 21.131 ( 7.447 4.299 0.000) 8.599 21.841 ( -4.099 -2.367 0.000) 4.733 21.882 ( 7.031 4.059 0.000) 8.118 22.708 ( -6.152 -3.552 0.000) 7.104 22.849 ( 0.163 0.094 0.000) 0.188 24.300 ( -0.953 -0.550 0.000) 1.100 24.320 ( 1.120 0.647 0.000) 1.294 24.414 ( -1.150 -0.664 0.000) 1.328 24.529 ( -0.681 -0.393 0.000) 0.787 24.562 ( 1.202 0.694 0.000) 1.388 24.640 ( 1.785 1.031 0.000) 2.062 27.538 ( 0.118 0.068 0.000) 0.137 27.540 ( 0.339 0.196 0.000) 0.392 27.567 ( 0.203 0.117 0.000) 0.235 27.568 ( -0.105 -0.061 0.000) 0.122 27.615 ( -0.881 -0.509 0.000) 1.017 27.676 ( 0.287 0.166 0.000) 0.332 ======================= 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 1.56e-04 1.56e-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| 0.750 ( 12.417 7.169 0.000) 14.338 0.868 ( 15.286 8.825 0.000) 17.651 1.119 ( -7.117 -4.109 0.000) 8.218 1.241 ( -11.751 -6.785 0.000) 13.569 1.313 ( 1.172 0.677 0.000) 1.354 1.344 ( 5.837 3.370 0.000) 6.740 1.466 ( 6.097 3.520 0.000) 7.040 1.477 ( -1.253 -0.723 0.000) 1.447 1.677 ( 8.804 5.083 0.000) 10.166 1.719 ( -1.384 -0.799 0.000) 1.598 1.785 ( -2.106 -1.216 0.000) 2.432 1.786 ( 0.193 0.112 0.000) 0.223 1.847 ( -1.350 -0.780 0.000) 1.559 1.918 ( -5.012 -2.894 0.000) 5.788 2.027 ( 3.171 1.831 0.000) 3.661 2.075 ( 1.090 0.629 0.000) 1.259 2.189 ( 0.911 0.526 0.000) 1.051 2.211 ( 1.523 0.879 0.000) 1.758 2.224 ( 2.401 1.386 0.000) 2.772 2.261 ( 1.708 0.986 0.000) 1.972 2.299 ( 1.837 1.061 0.000) 2.122 2.305 ( -2.049 -1.183 0.000) 2.366 2.330 ( 1.326 0.765 0.000) 1.531 2.372 ( 2.325 1.342 0.000) 2.685 2.411 ( 0.529 0.306 0.000) 0.611 2.442 ( 0.851 0.491 0.000) 0.983 2.458 ( 0.715 0.413 0.000) 0.826 2.505 ( -2.267 -1.309 0.000) 2.618 2.569 ( -6.078 -3.509 0.000) 7.019 2.606 ( -0.802 -0.463 0.000) 0.927 2.626 ( -7.447 -4.300 0.000) 8.599 2.726 ( 0.682 0.394 0.000) 0.787 2.781 ( 2.701 1.559 0.000) 3.119 2.789 ( 3.870 2.234 0.000) 4.468 2.844 ( -1.859 -1.073 0.000) 2.146 2.880 ( -0.812 -0.469 0.000) 0.938 3.003 ( -6.696 -3.866 0.000) 7.732 3.003 ( 0.121 0.070 0.000) 0.139 3.049 ( 1.241 0.717 0.000) 1.434 3.256 ( 0.945 0.546 0.000) 1.091 3.314 ( -1.577 -0.911 0.000) 1.821 3.318 ( -3.168 -1.829 0.000) 3.659 3.366 ( 0.859 0.496 0.000) 0.992 3.480 ( -2.070 -1.195 0.000) 2.390 3.491 ( 0.035 0.020 0.000) 0.041 3.511 ( 0.418 0.241 0.000) 0.483 3.553 ( 0.271 0.157 0.000) 0.313 3.677 ( -0.203 -0.117 0.000) 0.234 3.763 ( 1.859 1.073 0.000) 2.147 3.788 ( -1.102 -0.636 0.000) 1.272 3.857 ( 0.838 0.484 0.000) 0.968 3.898 ( -2.317 -1.337 0.000) 2.675 3.931 ( -1.745 -1.007 0.000) 2.015 4.088 ( -1.750 -1.010 0.000) 2.020 4.168 ( 0.413 0.238 0.000) 0.477 4.317 ( 0.804 0.464 0.000) 0.928 4.333 ( 3.504 2.023 0.000) 4.046 4.394 ( -1.888 -1.090 0.000) 2.180 4.504 ( -2.394 -1.382 0.000) 2.765 4.842 ( 4.430 2.557 0.000) 5.115 4.861 ( 3.015 1.741 0.000) 3.481 5.008 ( -1.284 -0.741 0.000) 1.482 5.113 ( -1.154 -0.666 0.000) 1.333 5.210 ( -1.844 -1.065 0.000) 2.129 5.230 ( 1.614 0.932 0.000) 1.864 5.294 ( -0.911 -0.526 0.000) 1.052 5.313 ( 0.686 0.396 0.000) 0.792 5.337 ( -0.425 -0.246 0.000) 0.491 5.394 ( 2.123 1.226 0.000) 2.452 5.430 ( -0.432 -0.249 0.000) 0.499 5.670 ( 4.155 2.399 0.000) 4.797 5.826 ( -2.673 -1.543 0.000) 3.087 6.276 ( -0.991 -0.572 0.000) 1.144 6.331 ( 0.049 0.028 0.000) 0.057 6.370 ( -0.615 -0.355 0.000) 0.710 6.372 ( -0.345 -0.199 0.000) 0.398 6.497 ( 0.213 0.123 0.000) 0.246 6.567 ( 0.694 0.400 0.000) 0.801 9.745 ( 0.094 0.054 0.000) 0.109 9.768 ( 0.952 0.550 0.000) 1.100 9.793 ( 0.409 0.236 0.000) 0.473 9.810 ( -0.318 -0.183 0.000) 0.367 9.812 ( 0.058 0.033 0.000) 0.067 9.882 ( 0.547 0.316 0.000) 0.632 9.916 ( 0.419 0.242 0.000) 0.484 9.937 ( -0.078 -0.045 0.000) 0.090 10.066 ( -1.750 -1.010 0.000) 2.021 10.113 ( -0.913 -0.527 0.000) 1.054 10.130 ( -0.071 -0.041 0.000) 0.082 10.172 ( -0.012 -0.007 0.000) 0.014 10.338 ( 0.878 0.507 0.000) 1.014 10.474 ( -0.561 -0.324 0.000) 0.648 10.551 ( 0.528 0.305 0.000) 0.610 10.954 ( 0.001 0.001 0.000) 0.002 11.027 ( 2.566 1.481 0.000) 2.962 11.117 ( -2.681 -1.548 0.000) 3.095 11.149 ( 0.863 0.498 0.000) 0.996 11.162 ( 0.492 0.284 0.000) 0.569 11.330 ( 0.068 0.039 0.000) 0.079 11.364 ( -1.959 -1.131 0.000) 2.262 11.380 ( 0.785 0.453 0.000) 0.907 11.554 ( 4.316 2.492 0.000) 4.984 11.853 ( -4.297 -2.481 0.000) 4.962 12.143 ( 8.166 4.714 0.000) 9.429 12.152 ( -0.448 -0.259 0.000) 0.517 12.177 ( -0.890 -0.514 0.000) 1.028 12.390 ( -7.206 -4.160 0.000) 8.321 12.610 ( -0.120 -0.069 0.000) 0.139 15.425 ( -0.035 -0.020 0.000) 0.040 15.468 ( 1.020 0.589 0.000) 1.178 15.531 ( -0.774 -0.447 0.000) 0.893 15.613 ( 0.378 0.218 0.000) 0.436 15.626 ( 0.851 0.491 0.000) 0.983 15.679 ( -1.267 -0.732 0.000) 1.464 19.118 ( -0.529 -0.305 0.000) 0.610 19.199 ( -0.539 -0.311 0.000) 0.622 19.299 ( 0.062 0.036 0.000) 0.072 19.457 ( -0.631 -0.364 0.000) 0.728 19.545 ( 0.734 0.424 0.000) 0.847 19.561 ( 1.099 0.634 0.000) 1.269 20.420 ( 1.564 0.903 0.000) 1.806 20.476 ( 2.143 1.237 0.000) 2.474 20.547 ( -2.950 -1.703 0.000) 3.406 20.786 ( -2.765 -1.596 0.000) 3.193 20.817 ( 0.556 0.321 0.000) 0.642 20.822 ( -0.911 -0.526 0.000) 1.052 20.964 ( -1.037 -0.599 0.000) 1.197 21.341 ( 7.806 4.507 0.000) 9.014 21.707 ( -5.743 -3.316 0.000) 6.631 22.079 ( 7.313 4.222 0.000) 8.444 22.523 ( -7.084 -4.090 0.000) 8.180 22.859 ( 0.343 0.198 0.000) 0.396 24.280 ( -0.545 -0.315 0.000) 0.629 24.351 ( 1.238 0.715 0.000) 1.430 24.384 ( -1.210 -0.699 0.000) 1.397 24.519 ( -0.170 -0.098 0.000) 0.196 24.587 ( 0.635 0.367 0.000) 0.733 24.675 ( 0.808 0.467 0.000) 0.933 27.541 ( 0.086 0.049 0.000) 0.099 27.553 ( 0.569 0.328 0.000) 0.657 27.566 ( -0.083 -0.048 0.000) 0.095 27.572 ( 0.203 0.117 0.000) 0.234 27.590 ( -0.983 -0.568 0.000) 1.135 27.683 ( 0.184 0.106 0.000) 0.213 ======================= 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 1.56e-04 1.56e-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| 0.666 ( 8.487 14.700 0.000) 16.975 0.777 ( 9.991 17.305 0.000) 19.982 1.183 ( -2.298 -3.980 0.000) 4.596 1.248 ( 6.185 10.712 0.000) 12.369 1.297 ( 3.369 5.836 0.000) 6.739 1.403 ( -2.030 -3.516 0.000) 4.060 1.408 ( -3.624 -6.276 0.000) 7.247 1.450 ( 0.717 1.242 0.000) 1.434 1.623 ( 2.066 3.579 0.000) 4.132 1.672 ( -2.454 -4.251 0.000) 4.908 1.792 ( -0.378 -0.655 0.000) 0.756 1.812 ( -0.778 -1.348 0.000) 1.557 1.933 ( -1.588 -2.751 0.000) 3.176 1.936 ( 0.870 1.508 0.000) 1.741 1.981 ( 0.188 0.326 0.000) 0.376 2.070 ( 1.136 1.968 0.000) 2.273 2.184 ( 1.866 3.232 0.000) 3.731 2.206 ( 1.571 2.721 0.000) 3.142 2.212 ( 1.566 2.713 0.000) 3.133 2.216 ( -0.212 -0.367 0.000) 0.423 2.279 ( 2.023 3.505 0.000) 4.047 2.320 ( 1.531 2.652 0.000) 3.062 2.327 ( -0.419 -0.727 0.000) 0.839 2.353 ( 0.851 1.474 0.000) 1.702 2.402 ( 0.818 1.417 0.000) 1.637 2.429 ( 0.389 0.673 0.000) 0.778 2.511 ( -0.247 -0.429 0.000) 0.495 2.528 ( -1.702 -2.949 0.000) 3.405 2.586 ( -2.796 -4.843 0.000) 5.592 2.608 ( -1.194 -2.068 0.000) 2.388 2.665 ( -1.436 -2.487 0.000) 2.871 2.688 ( -0.828 -1.435 0.000) 1.656 2.776 ( 1.358 2.352 0.000) 2.715 2.777 ( -0.626 -1.085 0.000) 1.253 2.872 ( -0.265 -0.459 0.000) 0.530 2.886 ( -1.383 -2.395 0.000) 2.766 2.984 ( -0.928 -1.608 0.000) 1.856 3.045 ( 1.235 2.139 0.000) 2.470 3.068 ( -2.890 -5.006 0.000) 5.781 3.246 ( -0.374 -0.649 0.000) 0.749 3.319 ( -0.122 -0.212 0.000) 0.245 3.330 ( -1.326 -2.297 0.000) 2.652 3.379 ( -1.628 -2.820 0.000) 3.256 3.436 ( -2.031 -3.517 0.000) 4.062 3.503 ( 0.704 1.219 0.000) 1.407 3.524 ( -0.005 -0.008 0.000) 0.010 3.561 ( -0.234 -0.406 0.000) 0.468 3.672 ( -0.247 -0.427 0.000) 0.493 3.744 ( 1.115 1.932 0.000) 2.230 3.809 ( 0.021 0.036 0.000) 0.042 3.846 ( -0.097 -0.169 0.000) 0.195 3.912 ( -1.367 -2.367 0.000) 2.733 3.954 ( -1.517 -2.627 0.000) 3.034 4.101 ( -0.946 -1.639 0.000) 1.892 4.151 ( -1.156 -2.003 0.000) 2.313 4.286 ( 0.959 1.660 0.000) 1.917 4.341 ( 2.810 4.868 0.000) 5.621 4.412 ( -0.416 -0.721 0.000) 0.833 4.619 ( -0.782 -1.355 0.000) 1.564 4.656 ( 0.423 0.732 0.000) 0.846 4.900 ( 4.186 7.250 0.000) 8.372 4.997 ( -1.560 -2.702 0.000) 3.120 5.174 ( -0.008 -0.014 0.000) 0.016 5.194 ( 1.003 1.737 0.000) 2.006 5.230 ( -0.603 -1.044 0.000) 1.205 5.295 ( -0.749 -1.297 0.000) 1.497 5.323 ( 0.268 0.464 0.000) 0.536 5.343 ( 0.372 0.645 0.000) 0.744 5.357 ( 0.730 1.264 0.000) 1.460 5.429 ( -0.232 -0.401 0.000) 0.463 5.643 ( 2.905 5.032 0.000) 5.810 5.844 ( -1.571 -2.722 0.000) 3.143 6.295 ( -0.607 -1.051 0.000) 1.214 6.318 ( -0.384 -0.665 0.000) 0.768 6.343 ( -0.894 -1.548 0.000) 1.788 6.416 ( 0.561 0.972 0.000) 1.122 6.485 ( -0.258 -0.447 0.000) 0.516 6.563 ( 0.689 1.194 0.000) 1.379 9.746 ( 0.124 0.216 0.000) 0.249 9.760 ( 0.543 0.941 0.000) 1.087 9.789 ( 0.424 0.734 0.000) 0.848 9.812 ( 0.572 0.990 0.000) 1.144 9.819 ( -0.305 -0.529 0.000) 0.610 9.866 ( -0.044 -0.077 0.000) 0.088 9.925 ( -0.755 -1.307 0.000) 1.509 9.930 ( 1.075 1.862 0.000) 2.150 10.074 ( -1.737 -3.009 0.000) 3.474 10.103 ( -0.839 -1.454 0.000) 1.679 10.155 ( 0.488 0.845 0.000) 0.975 10.173 ( -0.055 -0.095 0.000) 0.109 10.338 ( 1.084 1.878 0.000) 2.168 10.467 ( -1.002 -1.736 0.000) 2.004 10.552 ( 0.682 1.181 0.000) 1.364 10.961 ( 1.243 2.153 0.000) 2.486 10.999 ( -0.364 -0.631 0.000) 0.729 11.125 ( -1.354 -2.346 0.000) 2.709 11.149 ( 0.707 1.225 0.000) 1.415 11.159 ( 0.174 0.302 0.000) 0.348 11.330 ( -0.278 -0.481 0.000) 0.556 11.376 ( -1.288 -2.230 0.000) 2.575 11.377 ( 1.149 1.991 0.000) 2.299 11.532 ( 3.457 5.987 0.000) 6.913 11.878 ( -3.521 -6.099 0.000) 7.043 12.097 ( 5.297 9.175 0.000) 10.594 12.154 ( -0.229 -0.396 0.000) 0.458 12.179 ( -1.111 -1.924 0.000) 2.222 12.493 ( -2.280 -3.950 0.000) 4.561 12.555 ( -1.931 -3.345 0.000) 3.862 15.423 ( -0.128 -0.222 0.000) 0.256 15.463 ( 0.893 1.547 0.000) 1.786 15.537 ( -0.551 -0.954 0.000) 1.101 15.604 ( 0.291 0.505 0.000) 0.583 15.623 ( 0.409 0.708 0.000) 0.817 15.690 ( -0.761 -1.318 0.000) 1.522 19.114 ( -0.738 -1.278 0.000) 1.476 19.229 ( 0.501 0.868 0.000) 1.003 19.282 ( -0.414 -0.717 0.000) 0.828 19.448 ( -1.379 -2.388 0.000) 2.758 19.544 ( 0.758 1.313 0.000) 1.516 19.550 ( 1.048 1.815 0.000) 2.096 20.427 ( 0.952 1.649 0.000) 1.904 20.430 ( 0.979 1.695 0.000) 1.957 20.567 ( -1.767 -3.060 0.000) 3.533 20.764 ( -2.467 -4.272 0.000) 4.933 20.845 ( -0.264 -0.456 0.000) 0.527 20.900 ( 2.101 3.640 0.000) 4.203 20.971 ( -0.964 -1.669 0.000) 1.928 21.259 ( 4.891 8.472 0.000) 9.783 21.737 ( -4.196 -7.268 0.000) 8.393 22.032 ( 5.229 9.056 0.000) 10.457 22.639 ( -2.723 -4.717 0.000) 5.447 22.782 ( -2.174 -3.766 0.000) 4.349 24.294 ( -0.035 -0.061 0.000) 0.070 24.339 ( 0.457 0.792 0.000) 0.915 24.382 ( -0.950 -1.646 0.000) 1.900 24.535 ( 0.281 0.487 0.000) 0.562 24.573 ( 0.242 0.418 0.000) 0.483 24.670 ( 0.781 1.352 0.000) 1.561 27.542 ( 0.186 0.321 0.000) 0.371 27.547 ( 0.229 0.397 0.000) 0.459 27.566 ( -0.117 -0.202 0.000) 0.233 27.570 ( 0.107 0.185 0.000) 0.214 27.596 ( -0.677 -1.173 0.000) 1.354 27.684 ( 0.251 0.435 0.000) 0.502 ======================= 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 1.56e-04 1.56e-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| 0.908 ( -3.285 5.690 0.000) 6.570 1.055 ( 0.550 -0.952 0.000) 1.100 1.106 ( -4.718 8.171 0.000) 9.435 1.146 ( -1.280 2.217 0.000) 2.560 1.267 ( 2.019 -3.497 0.000) 4.038 1.381 ( 4.984 -8.632 0.000) 9.968 1.409 ( -1.169 2.024 0.000) 2.338 1.546 ( -1.553 2.691 0.000) 3.107 1.642 ( 1.348 -2.335 0.000) 2.697 1.656 ( 1.772 -3.069 0.000) 3.544 1.808 ( 0.138 -0.239 0.000) 0.276 1.842 ( 1.233 -2.135 0.000) 2.465 1.859 ( -1.791 3.101 0.000) 3.581 1.936 ( -3.102 5.373 0.000) 6.204 2.057 ( -1.084 1.878 0.000) 2.168 2.111 ( -0.935 1.619 0.000) 1.870 2.166 ( 1.695 -2.937 0.000) 3.391 2.230 ( -0.964 1.669 0.000) 1.928 2.246 ( -0.215 0.372 0.000) 0.429 2.260 ( -0.055 0.095 0.000) 0.110 2.286 ( -0.603 1.044 0.000) 1.206 2.316 ( -0.434 0.751 0.000) 0.867 2.363 ( 0.502 -0.869 0.000) 1.003 2.380 ( 0.486 -0.842 0.000) 0.972 2.406 ( 1.800 -3.117 0.000) 3.600 2.409 ( -0.013 0.023 0.000) 0.026 2.463 ( 2.204 -3.818 0.000) 4.409 2.495 ( -1.334 2.311 0.000) 2.668 2.552 ( -0.888 1.538 0.000) 1.776 2.587 ( -1.782 3.086 0.000) 3.564 2.617 ( -0.346 0.599 0.000) 0.691 2.679 ( 1.302 -2.255 0.000) 2.604 2.812 ( 0.427 -0.740 0.000) 0.855 2.823 ( -0.043 0.074 0.000) 0.086 2.834 ( -1.298 2.248 0.000) 2.595 2.881 ( 0.111 -0.193 0.000) 0.223 2.928 ( 3.159 -5.472 0.000) 6.319 2.953 ( 0.687 -1.189 0.000) 1.373 3.090 ( -1.154 1.999 0.000) 2.308 3.275 ( -0.986 1.708 0.000) 1.973 3.299 ( -0.483 0.836 0.000) 0.966 3.319 ( -0.365 0.633 0.000) 0.731 3.340 ( 1.265 -2.191 0.000) 2.529 3.387 ( 2.723 -4.716 0.000) 5.446 3.520 ( -0.431 0.746 0.000) 0.862 3.522 ( -0.269 0.466 0.000) 0.538 3.553 ( 0.110 -0.191 0.000) 0.221 3.664 ( 0.405 -0.701 0.000) 0.809 3.755 ( 0.275 -0.476 0.000) 0.550 3.818 ( -0.867 1.502 0.000) 1.735 3.857 ( 0.204 -0.353 0.000) 0.407 3.874 ( 0.409 -0.708 0.000) 0.817 3.922 ( 0.021 -0.036 0.000) 0.041 4.084 ( -0.511 0.884 0.000) 1.021 4.132 ( 1.467 -2.541 0.000) 2.934 4.317 ( -0.587 1.016 0.000) 1.173 4.357 ( 0.621 -1.076 0.000) 1.243 4.484 ( -4.147 7.184 0.000) 8.295 4.523 ( -1.658 2.872 0.000) 3.316 4.699 ( 5.081 -8.801 0.000) 10.162 4.952 ( 1.304 -2.258 0.000) 2.608 5.014 ( -3.157 5.469 0.000) 6.315 5.124 ( 0.669 -1.159 0.000) 1.339 5.212 ( -0.743 1.286 0.000) 1.485 5.258 ( -1.050 1.818 0.000) 2.100 5.277 ( 0.365 -0.632 0.000) 0.730 5.313 ( 0.504 -0.873 0.000) 1.008 5.350 ( -1.032 1.787 0.000) 2.064 5.398 ( 0.564 -0.976 0.000) 1.127 5.405 ( 0.895 -1.550 0.000) 1.789 5.724 ( -1.197 2.073 0.000) 2.394 5.789 ( 0.894 -1.548 0.000) 1.788 6.278 ( -0.422 0.730 0.000) 0.843 6.312 ( 1.219 -2.111 0.000) 2.437 6.329 ( 0.120 -0.208 0.000) 0.240 6.426 ( -1.415 2.451 0.000) 2.830 6.479 ( 0.900 -1.558 0.000) 1.799 6.576 ( -0.162 0.280 0.000) 0.323 9.748 ( -0.110 0.190 0.000) 0.219 9.779 ( -0.225 0.390 0.000) 0.450 9.796 ( 0.134 -0.232 0.000) 0.267 9.800 ( 0.062 -0.107 0.000) 0.123 9.835 ( -1.002 1.736 0.000) 2.004 9.875 ( 0.441 -0.763 0.000) 0.881 9.891 ( 1.031 -1.786 0.000) 2.062 9.966 ( -1.124 1.947 0.000) 2.249 10.028 ( 1.169 -2.025 0.000) 2.339 10.085 ( 0.541 -0.937 0.000) 1.083 10.163 ( -0.817 1.415 0.000) 1.633 10.173 ( -0.027 0.047 0.000) 0.054 10.369 ( -1.255 2.174 0.000) 2.510 10.439 ( 1.396 -2.419 0.000) 2.793 10.566 ( -0.351 0.608 0.000) 0.703 10.978 ( -1.301 2.254 0.000) 2.603 11.031 ( 0.882 -1.527 0.000) 1.763 11.068 ( 1.123 -1.945 0.000) 2.246 11.165 ( -0.309 0.535 0.000) 0.618 11.165 ( 0.003 -0.005 0.000) 0.006 11.331 ( 0.020 -0.035 0.000) 0.040 11.342 ( 0.301 -0.521 0.000) 0.602 11.397 ( -0.460 0.798 0.000) 0.921 11.635 ( -2.554 4.423 0.000) 5.107 11.778 ( 2.361 -4.089 0.000) 4.721 12.146 ( 0.102 -0.177 0.000) 0.204 12.154 ( 0.623 -1.079 0.000) 1.246 12.275 ( -3.013 5.219 0.000) 6.026 12.363 ( -1.336 2.315 0.000) 2.673 12.533 ( 3.625 -6.278 0.000) 7.249 15.421 ( 0.121 -0.210 0.000) 0.243 15.489 ( -0.640 1.109 0.000) 1.280 15.519 ( 0.384 -0.666 0.000) 0.769 15.614 ( -0.035 0.061 0.000) 0.071 15.626 ( 0.302 -0.523 0.000) 0.604 15.676 ( -0.168 0.292 0.000) 0.337 19.099 ( 0.460 -0.797 0.000) 0.921 19.234 ( -1.546 2.678 0.000) 3.092 19.285 ( 0.713 -1.234 0.000) 1.425 19.413 ( 1.468 -2.543 0.000) 2.936 19.560 ( -0.430 0.745 0.000) 0.860 19.571 ( -0.030 0.051 0.000) 0.059 20.453 ( -1.066 1.847 0.000) 2.133 20.483 ( 0.238 -0.412 0.000) 0.476 20.512 ( 0.468 -0.810 0.000) 0.935 20.701 ( 1.921 -3.327 0.000) 3.841 20.834 ( -1.730 2.996 0.000) 3.460 20.920 ( 1.809 -3.134 0.000) 3.618 20.969 ( -3.645 6.313 0.000) 7.289 21.419 ( -1.880 3.257 0.000) 3.761 21.598 ( 3.380 -5.854 0.000) 6.759 22.168 ( -1.593 2.760 0.000) 3.187 22.542 ( -3.354 5.809 0.000) 6.707 22.750 ( 5.117 -8.863 0.000) 10.234 24.295 ( -0.871 1.509 0.000) 1.742 24.345 ( 1.178 -2.040 0.000) 2.356 24.365 ( -0.100 0.173 0.000) 0.199 24.541 ( -0.930 1.610 0.000) 1.859 24.578 ( 0.628 -1.087 0.000) 1.255 24.685 ( -0.219 0.379 0.000) 0.437 27.546 ( -0.263 0.456 0.000) 0.526 27.557 ( -0.005 0.009 0.000) 0.010 27.560 ( 0.237 -0.410 0.000) 0.473 27.574 ( -0.000 0.000 0.000) 0.000 27.577 ( 0.214 -0.371 0.000) 0.429 27.689 ( -0.178 0.308 0.000) 0.356 ======================= 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 1.56e-04 1.56e-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| 0.398 ( 0.000 0.000 18.653) 18.653 0.398 ( 0.000 -0.000 18.653) 18.653 0.786 ( 0.000 -0.000 35.430) 35.430 1.272 ( 0.000 0.000 4.502) 4.502 1.272 ( 0.000 -0.000 4.502) 4.502 1.515 ( 0.000 0.000 1.247) 1.247 1.515 ( 0.000 0.000 1.247) 1.247 1.650 ( 0.000 -0.000 10.833) 10.833 1.827 ( 0.000 -0.000 4.394) 4.394 1.836 ( -0.000 -0.000 -6.834) 6.834 1.836 ( -0.000 -0.000 -6.834) 6.834 1.877 ( 0.000 0.000 3.545) 3.545 1.877 ( 0.000 0.000 3.545) 3.545 1.966 ( 0.000 0.000 -2.895) 2.895 2.014 ( 0.000 0.000 4.522) 4.522 2.023 ( -0.000 0.000 1.675) 1.675 2.023 ( 0.000 0.000 1.675) 1.675 2.171 ( 0.000 0.000 4.449) 4.449 2.176 ( 0.000 0.000 3.385) 3.385 2.200 ( 0.000 -0.000 5.167) 5.167 2.223 ( 0.000 0.000 2.018) 2.018 2.233 ( -0.000 0.000 0.171) 0.171 2.233 ( -0.000 -0.000 0.171) 0.171 2.325 ( 0.000 -0.000 3.412) 3.412 2.325 ( 0.000 0.000 3.412) 3.412 2.568 ( 0.000 0.000 -1.664) 1.664 2.568 ( -0.000 0.000 -1.664) 1.664 2.581 ( 0.000 -0.000 -0.169) 0.169 2.581 ( 0.000 -0.000 -0.169) 0.169 2.652 ( 0.000 0.000 -1.858) 1.858 2.652 ( -0.000 0.000 -1.858) 1.858 2.739 ( 0.000 0.000 -1.681) 1.681 2.743 ( -0.000 -0.000 -2.241) 2.241 2.743 ( 0.000 0.000 -2.241) 2.241 2.886 ( 0.000 -0.000 -2.558) 2.558 2.932 ( 0.000 0.000 -5.953) 5.953 2.981 ( 0.000 0.000 3.664) 3.664 2.981 ( 0.000 0.000 3.664) 3.664 3.281 ( -0.000 0.000 -3.967) 3.967 3.281 ( 0.000 -0.000 -3.967) 3.967 3.337 ( 0.000 0.000 0.556) 0.556 3.375 ( 0.000 -0.000 -1.917) 1.917 3.492 ( -0.000 0.000 -3.760) 3.760 3.528 ( 0.000 -0.000 2.666) 2.666 3.528 ( 0.000 0.000 2.666) 2.666 3.539 ( 0.000 0.000 0.638) 0.638 3.539 ( 0.000 -0.000 0.638) 0.638 3.677 ( 0.000 -0.000 0.691) 0.691 3.677 ( 0.000 -0.000 0.691) 0.691 3.853 ( -0.000 0.000 -0.464) 0.464 3.853 ( 0.000 -0.000 -0.464) 0.464 4.064 ( -0.000 0.000 -8.484) 8.484 4.077 ( 0.000 -0.000 -3.588) 3.588 4.218 ( 0.000 0.000 7.953) 7.953 4.218 ( -0.000 0.000 7.953) 7.953 4.225 ( 0.000 0.000 -6.331) 6.331 4.317 ( -0.000 0.000 -2.437) 2.437 4.553 ( -0.000 0.000 -13.616) 13.616 4.580 ( -0.000 -0.000 2.479) 2.479 4.580 ( 0.000 0.000 2.479) 2.479 4.632 ( 0.000 -0.000 11.307) 11.307 4.988 ( 0.000 -0.000 -3.400) 3.400 4.988 ( 0.000 0.000 -3.400) 3.400 5.180 ( 0.000 -0.000 -5.896) 5.896 5.180 ( 0.000 0.000 -5.896) 5.896 5.245 ( 0.000 -0.000 3.856) 3.856 5.245 ( -0.000 0.000 3.856) 3.856 5.347 ( 0.000 -0.000 -0.030) 0.030 5.347 ( 0.000 -0.000 -0.030) 0.030 5.507 ( 0.000 -0.000 -5.087) 5.087 5.572 ( 0.000 -0.000 10.891) 10.891 5.910 ( 0.000 0.000 0.836) 0.836 6.324 ( 0.000 -0.000 -0.750) 0.750 6.324 ( 0.000 -0.000 -0.750) 0.750 6.408 ( 0.000 0.000 2.083) 2.083 6.427 ( -0.000 0.000 -2.599) 2.599 6.427 ( 0.000 -0.000 -2.599) 2.599 6.475 ( 0.000 0.000 -0.203) 0.203 9.735 ( 0.000 0.000 -0.372) 0.372 9.735 ( -0.000 -0.000 -0.372) 0.372 9.771 ( 0.000 0.000 0.514) 0.514 9.771 ( 0.000 -0.000 0.514) 0.514 9.858 ( 0.000 -0.000 0.839) 0.839 9.907 ( -0.000 0.000 -0.034) 0.034 9.907 ( 0.000 0.000 -0.034) 0.034 9.929 ( 0.000 0.000 2.276) 2.276 10.097 ( 0.000 0.000 -2.705) 2.705 10.125 ( 0.000 -0.000 -2.612) 2.612 10.125 ( 0.000 0.000 -2.612) 2.612 10.170 ( 0.000 -0.000 -1.515) 1.515 10.540 ( 0.000 -0.000 3.705) 3.705 10.540 ( 0.000 0.000 3.705) 3.705 10.775 ( 0.000 0.000 3.797) 3.797 10.912 ( 0.000 0.000 0.084) 0.084 10.912 ( -0.000 0.000 0.084) 0.084 11.123 ( 0.000 0.000 -0.814) 0.814 11.123 ( 0.000 -0.000 -0.814) 0.814 11.159 ( 0.000 0.000 -1.784) 1.784 11.159 ( -0.000 -0.000 -1.784) 1.784 11.163 ( -0.000 0.000 -0.651) 0.651 11.507 ( -0.000 0.000 5.898) 5.898 11.507 ( 0.000 0.000 5.898) 5.898 11.966 ( 0.000 0.000 -0.141) 0.141 12.092 ( -0.000 -0.000 -4.484) 4.484 12.092 ( 0.000 0.000 -4.484) 4.484 12.109 ( 0.000 0.000 4.506) 4.506 12.191 ( 0.000 0.000 -4.020) 4.020 12.555 ( 0.000 -0.000 -2.389) 2.389 15.435 ( -0.000 0.000 0.831) 0.831 15.435 ( -0.000 0.000 0.831) 0.831 15.574 ( -0.000 -0.000 -1.359) 1.359 15.574 ( -0.000 0.000 -1.359) 1.359 15.577 ( 0.000 0.000 1.551) 1.551 15.736 ( 0.000 -0.000 -0.814) 0.814 19.174 ( 0.000 0.000 1.905) 1.905 19.174 ( 0.000 0.000 1.905) 1.905 19.339 ( 0.000 0.000 1.062) 1.062 19.452 ( -0.000 0.000 -2.232) 2.232 19.452 ( 0.000 0.000 -2.232) 2.232 19.485 ( -0.000 0.000 -1.652) 1.652 20.458 ( -0.000 0.000 3.363) 3.363 20.458 ( 0.000 -0.000 3.363) 3.363 20.732 ( -0.000 -0.000 -1.220) 1.220 20.732 ( 0.000 0.000 -1.220) 1.220 20.902 ( 0.000 0.000 2.789) 2.789 20.902 ( 0.000 -0.000 2.789) 2.789 21.061 ( 0.000 0.000 2.459) 2.459 21.181 ( 0.000 0.000 11.131) 11.131 21.563 ( 0.000 0.000 -4.502) 4.502 21.776 ( 0.000 0.000 -10.065) 10.065 21.776 ( 0.000 0.000 -10.065) 10.065 22.728 ( 0.000 0.000 -11.483) 11.483 24.358 ( 0.000 -0.000 3.624) 3.624 24.358 ( -0.000 0.000 3.624) 3.624 24.543 ( 0.000 0.000 -0.158) 0.158 24.543 ( -0.000 0.000 -0.158) 0.158 24.616 ( 0.000 0.000 0.596) 0.596 24.688 ( -0.000 0.000 -0.430) 0.430 27.548 ( -0.000 0.000 1.028) 1.028 27.548 ( -0.000 0.000 1.028) 1.028 27.573 ( 0.000 0.000 0.748) 0.748 27.573 ( -0.000 -0.000 0.748) 0.748 27.643 ( -0.000 -0.000 1.528) 1.528 27.859 ( 0.000 0.000 -1.633) 1.633 ======================= 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 1.56e-04 1.56e-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 ( 11.372 6.566 12.524) 18.146 0.598 ( 13.328 7.695 11.911) 19.460 1.064 ( 17.880 10.323 21.185) 29.581 1.287 ( 0.762 0.440 5.543) 5.613 1.300 ( 1.954 1.128 3.690) 4.325 1.477 ( -3.529 -2.037 1.785) 4.449 1.511 ( 0.332 0.192 3.777) 3.796 1.641 ( -8.437 -4.871 3.421) 10.325 1.667 ( 1.198 0.692 10.401) 10.493 1.790 ( -4.303 -2.484 -0.573) 5.001 1.796 ( -2.114 -1.220 -3.589) 4.340 1.849 ( -2.526 -1.459 -0.023) 2.917 1.912 ( -1.165 -0.673 2.926) 3.221 1.951 ( 2.718 1.569 1.859) 3.648 1.998 ( 2.095 1.209 -2.685) 3.614 2.088 ( -5.353 -3.090 2.316) 6.600 2.115 ( 3.171 1.831 0.188) 3.667 2.118 ( 4.327 2.498 -0.611) 5.033 2.195 ( 1.080 0.624 2.308) 2.623 2.220 ( 0.650 0.375 -0.343) 0.825 2.225 ( 2.670 1.542 3.979) 5.034 2.287 ( 2.443 1.411 1.241) 3.082 2.298 ( 4.316 2.492 0.757) 5.041 2.373 ( 2.712 1.566 3.921) 5.018 2.383 ( 2.639 1.524 3.796) 4.868 2.493 ( -3.076 -1.776 -0.627) 3.607 2.494 ( -3.381 -1.952 -1.223) 4.091 2.568 ( -2.724 -1.573 -4.017) 5.102 2.578 ( -2.920 -1.686 -1.313) 3.619 2.620 ( -1.622 -0.936 -0.457) 1.928 2.634 ( 1.271 0.734 -1.119) 1.846 2.718 ( 2.519 1.454 -0.665) 2.984 2.752 ( 0.207 0.120 0.091) 0.256 2.840 ( 2.243 1.295 -2.787) 3.805 2.904 ( -2.159 -1.247 0.373) 2.521 2.932 ( 1.495 0.863 -1.759) 2.465 2.951 ( -2.211 -1.276 2.307) 3.441 3.024 ( 2.450 1.414 0.434) 2.862 3.177 ( -4.796 -2.769 0.476) 5.559 3.282 ( 0.195 0.113 -3.659) 3.666 3.322 ( -3.150 -1.819 1.008) 3.775 3.365 ( -0.054 -0.031 -1.879) 1.880 3.417 ( -3.919 -2.263 -1.317) 4.713 3.503 ( -1.735 -1.002 1.369) 2.427 3.513 ( -1.904 -1.099 0.486) 2.251 3.544 ( -0.608 -0.351 3.409) 3.480 3.558 ( 0.607 0.351 0.952) 1.182 3.678 ( 0.115 0.067 0.301) 0.329 3.693 ( 2.156 1.245 1.332) 2.823 3.838 ( -0.931 -0.538 0.511) 1.191 3.853 ( 0.103 0.060 -0.515) 0.529 4.005 ( -5.970 -3.447 1.564) 7.069 4.052 ( -1.722 -0.994 -0.368) 2.022 4.079 ( 1.027 0.593 -6.859) 6.960 4.203 ( -4.954 -2.860 3.257) 6.583 4.212 ( -0.270 -0.156 2.503) 2.522 4.302 ( 1.192 0.688 1.185) 1.816 4.482 ( -4.611 -2.662 1.670) 5.580 4.594 ( 1.843 1.064 -5.797) 6.175 4.669 ( 5.824 3.362 -1.066) 6.809 4.693 ( 3.000 1.732 4.058) 5.335 4.979 ( -1.116 -0.645 -4.405) 4.589 5.081 ( 1.386 0.800 -5.897) 6.110 5.185 ( 0.953 0.550 -5.085) 5.202 5.191 ( 1.504 0.868 -2.508) 3.050 5.260 ( 0.278 0.161 -0.498) 0.593 5.265 ( -1.298 -0.750 -2.805) 3.180 5.337 ( -1.130 -0.652 -0.470) 1.387 5.362 ( 1.640 0.947 1.247) 2.267 5.537 ( 4.574 2.641 -1.912) 5.617 5.568 ( -0.588 -0.340 9.996) 10.019 5.894 ( -1.448 -0.836 0.824) 1.864 6.309 ( -1.027 -0.593 -0.238) 1.209 6.323 ( 0.056 0.033 -0.582) 0.586 6.397 ( -1.471 -0.849 -0.463) 1.761 6.401 ( -0.669 -0.386 1.466) 1.657 6.455 ( 1.487 0.858 -2.422) 2.969 6.509 ( 1.699 0.981 -1.981) 2.788 9.738 ( 0.200 0.116 -0.237) 0.331 9.743 ( 0.692 0.400 -0.229) 0.832 9.787 ( 1.140 0.658 0.828) 1.555 9.787 ( 0.994 0.574 0.153) 1.158 9.866 ( -2.149 -1.241 2.041) 3.213 9.871 ( 0.557 0.322 1.048) 1.230 9.905 ( -0.038 -0.022 -0.151) 0.158 9.930 ( 0.770 0.444 -0.154) 0.902 10.096 ( -1.265 -0.731 -2.392) 2.803 10.104 ( -0.529 -0.305 -2.526) 2.599 10.114 ( -0.862 -0.498 -2.353) 2.555 10.157 ( -0.746 -0.431 -1.689) 1.896 10.482 ( -5.340 -3.083 11.546) 13.089 10.529 ( -0.932 -0.538 3.687) 3.841 10.553 ( 0.797 0.460 2.922) 3.064 10.931 ( 1.468 0.847 -0.013) 1.695 11.037 ( -2.584 -1.492 0.449) 3.017 11.075 ( 1.304 0.753 -3.975) 4.250 11.132 ( 0.690 0.398 -0.875) 1.183 11.146 ( -1.087 -0.628 -1.679) 2.097 11.307 ( 7.023 4.055 -0.822) 8.151 11.325 ( 4.937 2.851 -1.670) 5.941 11.487 ( -1.441 -0.832 5.993) 6.220 11.521 ( 1.175 0.679 5.801) 5.958 11.943 ( 4.158 2.401 -0.683) 4.850 11.998 ( -5.440 -3.141 0.157) 6.283 12.136 ( 0.218 0.126 -0.491) 0.552 12.171 ( -1.390 -0.802 -3.716) 4.048 12.345 ( 6.630 3.828 -14.734) 16.604 12.524 ( -2.109 -1.218 -2.934) 3.813 15.439 ( 0.089 0.051 0.963) 0.968 15.448 ( 1.061 0.613 0.850) 1.491 15.565 ( -0.714 -0.412 1.030) 1.319 15.585 ( 0.524 0.303 -1.024) 1.189 15.585 ( 0.992 0.573 -1.411) 1.817 15.709 ( -1.774 -1.024 -0.709) 2.168 19.158 ( -1.046 -0.604 1.778) 2.150 19.220 ( 0.969 0.560 0.949) 1.467 19.314 ( -0.878 -0.507 0.658) 1.209 19.455 ( -0.264 -0.153 -1.908) 1.932 19.481 ( 1.931 1.115 -2.557) 3.392 19.496 ( 1.074 0.620 -1.719) 2.120 20.456 ( 0.715 0.413 5.041) 5.108 20.467 ( 1.269 0.733 3.375) 3.679 20.683 ( -2.891 -1.669 3.392) 4.759 20.775 ( 2.223 1.283 -0.994) 2.752 20.882 ( -1.450 -0.837 2.611) 3.101 20.884 ( -1.206 -0.696 2.783) 3.112 21.127 ( -1.391 -0.803 7.736) 7.901 21.140 ( 3.647 2.105 3.539) 5.501 21.730 ( -3.754 -2.167 -9.657) 10.585 21.761 ( 7.018 4.052 -10.563) 13.313 22.082 ( 15.538 8.971 -30.735) 35.588 22.695 ( -2.590 -1.495 -12.564) 12.915 24.347 ( -0.773 -0.446 3.854) 3.956 24.373 ( 1.146 0.662 3.679) 3.910 24.535 ( -0.384 -0.222 0.403) 0.599 24.558 ( 0.366 0.211 0.560) 0.702 24.583 ( -4.818 -2.782 5.179) 7.601 24.640 ( 1.470 0.848 0.001) 1.697 27.549 ( 0.074 0.043 1.014) 1.018 27.552 ( 0.328 0.189 1.022) 1.089 27.577 ( 0.262 0.151 0.810) 0.865 27.579 ( 0.359 0.208 0.850) 0.946 27.631 ( -0.950 -0.549 1.431) 1.803 27.757 ( -4.277 -2.469 2.868) 5.711 ======================= 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 1.56e-04 1.56e-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| 0.885 ( 12.406 7.163 8.183) 16.498 0.943 ( 13.943 8.050 6.898) 17.516 1.154 ( -8.366 -4.830 5.484) 11.109 1.274 ( -10.392 -6.000 3.276) 12.439 1.357 ( 0.291 0.168 3.187) 3.205 1.394 ( 3.343 1.930 4.774) 6.139 1.524 ( -1.587 -0.916 3.964) 4.367 1.643 ( 5.732 3.309 13.340) 14.892 1.708 ( -1.830 -1.056 -1.322) 2.492 1.724 ( 5.534 3.195 3.817) 7.444 1.789 ( 1.269 0.733 -0.009) 1.466 1.789 ( -1.643 -0.948 0.011) 1.897 1.876 ( -0.253 -0.146 2.873) 2.888 1.930 ( -5.687 -3.283 0.560) 6.590 2.051 ( 1.851 1.069 -1.663) 2.708 2.071 ( 4.672 2.697 4.052) 6.747 2.160 ( -0.284 -0.164 -1.713) 1.744 2.201 ( 1.483 0.856 -0.551) 1.799 2.240 ( 3.067 1.771 -2.063) 4.098 2.244 ( 2.537 1.465 0.314) 2.946 2.305 ( 2.247 1.297 0.131) 2.598 2.323 ( 0.151 0.087 -0.040) 0.179 2.329 ( -0.675 -0.389 0.553) 0.955 2.385 ( -2.079 -1.200 1.564) 2.865 2.421 ( -0.309 -0.178 1.304) 1.352 2.458 ( -0.443 -0.256 0.697) 0.865 2.465 ( -0.648 -0.374 0.720) 1.039 2.494 ( -2.874 -1.659 -4.772) 5.812 2.495 ( -0.393 -0.227 0.397) 0.603 2.604 ( -4.421 -2.552 0.888) 5.181 2.614 ( -0.004 -0.002 1.305) 1.305 2.762 ( 0.324 0.187 1.345) 1.396 2.787 ( 2.542 1.467 -0.503) 2.978 2.821 ( -1.804 -1.041 1.707) 2.693 2.857 ( -0.003 -0.002 1.302) 1.302 2.930 ( 2.085 1.204 3.852) 4.543 2.981 ( 1.168 0.674 -1.777) 2.231 3.051 ( -5.620 -3.245 3.462) 7.355 3.071 ( 1.143 0.660 1.237) 1.808 3.287 ( 0.463 0.267 2.185) 2.250 3.294 ( 0.399 0.230 -2.550) 2.591 3.335 ( -1.914 -1.105 2.313) 3.199 3.336 ( -1.943 -1.122 -2.010) 3.012 3.461 ( -1.716 -0.991 -0.558) 2.058 3.473 ( -0.468 -0.270 -2.185) 2.251 3.529 ( -0.338 -0.195 3.321) 3.344 3.564 ( 0.103 0.059 1.027) 1.033 3.675 ( -0.343 -0.198 -0.247) 0.467 3.733 ( 0.616 0.356 -0.982) 1.212 3.822 ( -0.249 -0.144 2.362) 2.380 3.873 ( 1.463 0.845 -0.814) 1.875 3.925 ( -1.787 -1.032 0.237) 2.077 4.010 ( -1.233 -0.712 5.281) 5.470 4.100 ( -2.562 -1.479 3.045) 4.245 4.105 ( 0.739 0.427 -5.816) 5.878 4.212 ( 0.259 0.150 -6.452) 6.459 4.334 ( 0.899 0.519 1.864) 2.134 4.396 ( -2.086 -1.204 1.337) 2.755 4.608 ( -0.128 -0.074 4.841) 4.843 4.775 ( 2.792 1.612 -5.340) 6.237 4.806 ( 4.368 2.522 -2.954) 5.845 4.939 ( -1.598 -0.922 -5.387) 5.694 5.072 ( -1.604 -0.926 -4.618) 4.976 5.168 ( -1.558 -0.900 -3.618) 4.040 5.225 ( 0.455 0.262 -4.997) 5.024 5.245 ( 0.502 0.290 -6.125) 6.153 5.261 ( 0.300 0.173 1.076) 1.131 5.310 ( -0.842 -0.486 -1.552) 1.831 5.426 ( 3.001 1.732 2.273) 4.144 5.533 ( -2.110 -1.218 8.113) 8.471 5.668 ( 4.562 2.634 -0.571) 5.299 5.841 ( -2.513 -1.451 0.954) 3.054 6.288 ( -0.510 -0.295 1.084) 1.234 6.328 ( 0.241 0.139 -0.097) 0.294 6.371 ( -0.588 -0.340 0.181) 0.703 6.382 ( -0.604 -0.349 0.850) 1.100 6.483 ( 0.643 0.371 -1.259) 1.462 6.539 ( 0.668 0.385 -2.467) 2.584 9.743 ( 0.124 0.072 -0.092) 0.170 9.767 ( 1.090 0.630 0.091) 1.262 9.808 ( 0.466 0.269 -0.267) 0.601 9.814 ( 0.725 0.418 1.777) 1.964 9.819 ( -1.294 -0.747 1.007) 1.802 9.892 ( 0.529 0.305 0.881) 1.072 9.910 ( 0.358 0.206 -0.594) 0.724 9.946 ( 0.474 0.274 0.453) 0.711 10.045 ( -1.688 -0.975 -1.845) 2.684 10.089 ( -0.902 -0.521 -1.889) 2.157 10.107 ( 0.172 0.100 -2.069) 2.078 10.143 ( -0.391 -0.226 -2.626) 2.665 10.432 ( -0.237 -0.137 8.082) 8.087 10.504 ( -0.834 -0.482 3.302) 3.440 10.568 ( 0.347 0.201 2.155) 2.192 10.960 ( 0.330 0.191 0.294) 0.481 11.022 ( 1.251 0.722 -0.748) 1.627 11.094 ( 0.405 0.234 -4.133) 4.159 11.108 ( -1.800 -1.039 -0.720) 2.199 11.149 ( 0.507 0.293 -0.978) 1.140 11.377 ( 0.768 0.443 3.307) 3.424 11.449 ( -1.302 -0.752 6.372) 6.547 11.449 ( 3.549 2.049 4.783) 6.299 11.564 ( 2.162 1.248 1.608) 2.970 11.863 ( -4.516 -2.607 0.401) 5.230 12.104 ( 7.419 4.284 -3.208) 9.148 12.119 ( -0.976 -0.563 -2.788) 3.007 12.148 ( -0.324 -0.187 -1.934) 1.970 12.326 ( -5.530 -3.193 -6.261) 8.944 12.509 ( 0.444 0.256 -7.554) 7.572 15.439 ( -0.014 -0.008 1.239) 1.239 15.478 ( 1.059 0.611 0.916) 1.527 15.543 ( -0.839 -0.484 1.107) 1.471 15.596 ( 0.319 0.184 -1.441) 1.487 15.617 ( 1.455 0.840 -1.003) 1.957 15.662 ( -1.816 -1.048 -1.212) 2.422 19.137 ( -0.546 -0.315 1.678) 1.792 19.213 ( -0.608 -0.351 1.164) 1.359 19.313 ( 0.292 0.169 1.281) 1.324 19.444 ( -0.399 -0.230 -1.167) 1.254 19.519 ( 0.921 0.532 -3.407) 3.569 19.520 ( 0.599 0.346 -2.110) 2.221 20.505 ( 2.494 1.440 7.651) 8.175 20.517 ( 2.538 1.465 3.757) 4.764 20.607 ( -3.043 -1.757 5.072) 6.170 20.784 ( -1.409 -0.813 -0.409) 1.677 20.849 ( -0.897 -0.518 2.350) 2.568 20.867 ( 0.071 0.041 4.516) 4.517 21.047 ( -2.224 -1.284 7.619) 8.040 21.311 ( 6.787 3.919 -2.417) 8.201 21.607 ( -5.379 -3.106 -8.562) 10.578 21.917 ( 4.704 2.716 -14.313) 15.308 22.270 ( 1.854 1.070 -20.134) 20.248 22.631 ( -1.780 -1.027 -17.474) 17.595 24.330 ( -0.424 -0.245 4.251) 4.279 24.409 ( 1.683 0.972 4.018) 4.463 24.473 ( -2.986 -1.724 6.039) 6.954 24.529 ( -0.089 -0.052 0.803) 0.810 24.589 ( 0.692 0.399 0.070) 0.802 24.669 ( 0.703 0.406 -0.489) 0.948 27.551 ( 0.058 0.033 0.971) 0.973 27.564 ( 0.585 0.338 1.065) 1.261 27.583 ( 0.251 0.145 0.926) 0.971 27.585 ( 0.143 0.082 1.482) 1.491 27.604 ( -1.060 -0.612 1.210) 1.721 27.699 ( -0.923 -0.533 0.962) 1.436 ======================= 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 1.56e-04 1.56e-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| 0.803 ( 7.191 12.456 9.152) 17.048 0.857 ( 8.527 14.769 7.415) 18.596 1.257 ( 0.119 0.206 3.582) 3.590 1.277 ( -1.362 -2.359 7.540) 8.017 1.369 ( 3.135 5.430 3.970) 7.422 1.431 ( -1.786 -3.094 2.452) 4.333 1.454 ( -4.357 -7.546 4.416) 9.768 1.604 ( 4.491 7.779 11.665) 14.722 1.682 ( -2.283 -3.954 0.488) 4.591 1.696 ( -0.131 -0.227 6.015) 6.021 1.789 ( 1.513 2.621 0.798) 3.129 1.825 ( -0.881 -1.527 0.202) 1.774 1.914 ( 0.027 0.047 -2.147) 2.148 1.961 ( -2.605 -4.512 2.077) 5.608 2.016 ( 1.646 2.852 3.646) 4.913 2.047 ( 1.749 3.030 -1.868) 3.966 2.168 ( 1.367 2.368 -0.672) 2.816 2.186 ( 1.633 2.829 -1.619) 3.646 2.199 ( 0.125 0.217 -1.151) 1.178 2.250 ( 1.222 2.117 3.151) 3.988 2.285 ( 1.696 2.937 -0.462) 3.422 2.323 ( 0.978 1.695 0.197) 1.967 2.326 ( -0.624 -1.081 -0.438) 1.323 2.398 ( -0.679 -1.176 0.506) 1.449 2.399 ( -0.088 -0.153 3.468) 3.473 2.458 ( 0.126 0.218 0.025) 0.253 2.489 ( -0.683 -1.183 -0.481) 1.449 2.506 ( -1.774 -3.073 -3.656) 5.095 2.522 ( -0.022 -0.038 0.281) 0.284 2.617 ( -0.300 -0.519 -1.056) 1.215 2.665 ( -1.771 -3.067 2.033) 4.084 2.672 ( -0.266 -0.460 1.382) 1.481 2.807 ( 2.376 4.114 2.454) 5.347 2.817 ( -0.728 -1.261 -1.094) 1.822 2.890 ( -0.606 -1.049 0.605) 1.354 2.918 ( -0.448 -0.776 3.123) 3.249 2.978 ( 0.642 1.111 -0.930) 1.585 3.046 ( 0.469 0.812 0.056) 0.939 3.095 ( -2.645 -4.582 2.121) 5.700 3.275 ( -0.096 -0.166 -0.505) 0.540 3.297 ( 0.168 0.290 1.060) 1.112 3.336 ( -1.427 -2.472 -0.291) 2.869 3.377 ( -0.711 -1.232 -0.909) 1.688 3.456 ( -1.756 -3.042 2.072) 4.078 3.491 ( -0.802 -1.389 -0.662) 1.735 3.520 ( -0.058 -0.101 0.365) 0.383 3.553 ( -0.833 -1.443 1.373) 2.159 3.672 ( -0.328 -0.569 -0.107) 0.665 3.730 ( 0.714 1.236 0.459) 1.499 3.840 ( 0.632 1.095 1.284) 1.802 3.852 ( 0.110 0.190 -0.417) 0.471 3.939 ( -1.254 -2.172 0.027) 2.508 4.033 ( -0.988 -1.712 5.239) 5.599 4.078 ( -0.013 -0.022 -3.680) 3.680 4.127 ( -1.422 -2.464 -1.739) 3.334 4.238 ( -0.081 -0.140 -1.265) 1.275 4.266 ( -0.296 -0.512 -0.539) 0.800 4.502 ( 0.638 1.105 4.027) 4.225 4.580 ( 0.552 0.957 -3.398) 3.573 4.698 ( -0.500 -0.867 3.562) 3.700 4.802 ( 3.929 6.805 -6.785) 10.381 4.951 ( -1.110 -1.923 -4.128) 4.687 5.105 ( -0.544 -0.942 -6.009) 6.106 5.179 ( 0.664 1.151 -1.757) 2.203 5.201 ( -0.549 -0.951 -3.114) 3.302 5.227 ( -0.606 -1.050 -5.896) 6.019 5.269 ( -0.195 -0.338 -3.568) 3.589 5.356 ( 0.498 0.863 0.521) 1.125 5.377 ( 1.404 2.432 2.153) 3.538 5.544 ( -1.239 -2.146 8.421) 8.778 5.637 ( 3.319 5.749 -0.683) 6.674 5.857 ( -1.543 -2.672 0.834) 3.197 6.300 ( -0.228 -0.395 0.532) 0.700 6.318 ( -0.017 -0.029 0.066) 0.074 6.353 ( -0.987 -1.709 0.965) 2.197 6.421 ( 0.256 0.443 0.501) 0.716 6.461 ( 0.098 0.170 -2.016) 2.026 6.538 ( 0.760 1.317 -2.212) 2.685 9.744 ( 0.195 0.338 -0.026) 0.391 9.757 ( 0.601 1.041 -0.046) 1.203 9.805 ( 0.635 1.100 1.277) 1.801 9.814 ( 0.821 1.422 -0.086) 1.644 9.829 ( -0.936 -1.621 1.314) 2.287 9.872 ( -0.213 -0.369 0.587) 0.725 9.927 ( -0.587 -1.017 0.012) 1.175 9.930 ( 1.192 2.064 0.023) 2.384 10.056 ( -1.430 -2.478 -1.628) 3.292 10.083 ( -0.619 -1.071 -1.762) 2.153 10.123 ( 0.439 0.760 -2.778) 2.914 10.146 ( -0.301 -0.521 -2.265) 2.343 10.437 ( -0.370 -0.641 8.450) 8.482 10.504 ( -0.920 -1.594 3.736) 4.164 10.569 ( 0.441 0.764 2.144) 2.318 10.962 ( 1.194 2.067 -0.118) 2.390 11.007 ( -0.500 -0.866 0.421) 1.084 11.094 ( 0.461 0.798 -4.132) 4.234 11.115 ( -1.244 -2.154 -0.986) 2.676 11.146 ( 0.412 0.713 -0.929) 1.241 11.364 ( 0.666 1.153 2.290) 2.649 11.435 ( 3.487 6.039 2.679) 7.470 11.448 ( -1.396 -2.418 5.866) 6.497 11.562 ( 1.867 3.234 3.912) 5.408 11.889 ( -3.767 -6.525 0.260) 7.539 12.063 ( 4.851 8.403 -2.769) 10.090 12.132 ( -0.334 -0.578 -1.226) 1.396 12.139 ( -0.957 -1.657 -3.344) 3.852 12.407 ( 0.212 0.367 -11.679) 11.687 12.458 ( -2.511 -4.350 -3.138) 5.922 15.437 ( -0.094 -0.163 1.223) 1.237 15.473 ( 0.907 1.571 0.871) 2.012 15.550 ( -0.611 -1.058 1.146) 1.676 15.592 ( 0.392 0.679 -1.036) 1.299 15.607 ( 0.613 1.062 -1.507) 1.942 15.675 ( -1.064 -1.842 -1.077) 2.384 19.133 ( -0.747 -1.294 1.692) 2.257 19.248 ( 0.658 1.139 1.664) 2.121 19.290 ( -0.334 -0.579 0.570) 0.879 19.432 ( -1.341 -2.322 -1.351) 3.002 19.515 ( 1.101 1.907 -2.937) 3.671 19.520 ( 0.626 1.084 -2.060) 2.411 20.482 ( 1.359 2.353 4.837) 5.548 20.500 ( 1.560 2.702 6.358) 7.082 20.626 ( -1.617 -2.802 4.678) 5.687 20.797 ( -2.076 -3.596 2.888) 5.058 20.875 ( -0.018 -0.031 2.689) 2.689 20.890 ( 2.305 3.993 -1.178) 4.759 21.059 ( -2.360 -4.087 8.442) 9.671 21.242 ( 3.945 6.834 -1.044) 7.960 21.637 ( -3.701 -6.410 -8.578) 11.330 21.884 ( 3.714 6.433 -13.117) 15.074 22.270 ( 3.795 6.573 -25.622) 26.722 22.624 ( -2.916 -5.050 -14.016) 15.181 24.345 ( 0.115 0.199 4.218) 4.224 24.383 ( 0.296 0.512 3.682) 3.729 24.491 ( -2.172 -3.762 6.416) 7.749 24.543 ( 0.267 0.463 0.629) 0.826 24.574 ( 0.292 0.506 -0.073) 0.589 24.668 ( 0.762 1.320 -0.225) 1.541 27.554 ( 0.200 0.347 1.067) 1.140 27.558 ( 0.238 0.412 1.009) 1.115 27.582 ( 0.172 0.297 0.944) 1.004 27.582 ( 0.002 0.003 1.216) 1.216 27.611 ( -0.702 -1.216 1.318) 1.926 27.708 ( -0.848 -1.469 1.407) 2.203 ======================= 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 1.56e-04 1.56e-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| 1.053 ( -1.983 3.435 10.948) 11.644 1.076 ( -1.984 3.437 1.173) 4.138 1.176 ( -4.293 7.435 6.461) 10.745 1.183 ( -0.788 1.364 2.099) 2.625 1.298 ( 2.934 -5.082 6.435) 8.709 1.423 ( 4.929 -8.537 3.894) 10.599 1.431 ( -0.616 1.067 0.929) 1.543 1.651 ( 0.600 -1.039 0.301) 1.237 1.678 ( 1.451 -2.512 1.501) 3.266 1.703 ( -1.036 1.794 12.230) 12.404 1.818 ( 0.394 -0.683 0.733) 1.077 1.836 ( 0.830 -1.437 -0.567) 1.754 1.909 ( -1.543 2.673 -3.123) 4.391 1.914 ( -1.781 3.084 4.939) 6.089 2.078 ( -1.508 2.613 1.012) 3.182 2.133 ( -0.623 1.078 2.094) 2.436 2.148 ( 0.538 -0.932 -1.964) 2.239 2.222 ( -0.549 0.951 -0.592) 1.247 2.255 ( 0.602 -1.042 -1.652) 2.044 2.271 ( -0.119 0.206 0.570) 0.617 2.285 ( -1.118 1.937 2.455) 3.321 2.345 ( 0.648 -1.123 1.141) 1.727 2.346 ( -0.630 1.091 -2.280) 2.605 2.367 ( -0.084 0.146 -1.436) 1.446 2.382 ( 0.603 -1.044 0.996) 1.564 2.426 ( 1.657 -2.871 -2.141) 3.946 2.428 ( 1.496 -2.591 2.478) 3.885 2.514 ( -1.947 3.373 1.029) 4.029 2.524 ( -0.900 1.559 -1.697) 2.474 2.567 ( 0.540 -0.935 0.568) 1.220 2.636 ( -0.590 1.023 1.717) 2.084 2.680 ( 2.052 -3.554 1.367) 4.325 2.801 ( 0.179 -0.310 -1.872) 1.906 2.853 ( -2.501 4.332 1.627) 5.260 2.917 ( -1.063 1.841 4.861) 5.305 2.942 ( 0.846 -1.465 4.912) 5.195 2.961 ( 1.771 -3.067 1.764) 3.957 2.984 ( 0.903 -1.563 2.896) 3.413 3.074 ( -0.342 0.593 -0.826) 1.073 3.291 ( 0.199 -0.345 -1.522) 1.573 3.291 ( -0.002 0.004 -0.710) 0.710 3.333 ( -0.751 1.300 3.278) 3.606 3.340 ( -0.595 1.031 0.975) 1.538 3.414 ( 1.890 -3.273 2.283) 4.415 3.474 ( -0.098 0.169 -4.584) 4.589 3.522 ( 0.015 -0.026 0.872) 0.872 3.535 ( 0.948 -1.641 0.065) 1.896 3.662 ( 0.435 -0.754 -0.435) 0.973 3.740 ( -0.091 0.158 0.713) 0.736 3.847 ( -1.113 1.927 0.807) 2.367 3.879 ( 0.298 -0.516 -1.415) 1.535 3.906 ( 0.312 -0.540 2.271) 2.355 4.004 ( 0.099 -0.172 7.037) 7.040 4.079 ( -0.120 0.207 0.078) 0.252 4.102 ( 0.464 -0.804 -3.733) 3.847 4.233 ( -0.698 1.209 -6.280) 6.434 4.269 ( 1.402 -2.428 -1.602) 3.229 4.508 ( -4.106 7.112 1.740) 8.394 4.608 ( 0.040 -0.069 4.442) 4.443 4.684 ( 3.536 -6.124 -1.130) 7.161 4.899 ( 0.833 -1.443 -5.067) 5.334 4.928 ( -2.763 4.786 -6.296) 8.378 5.049 ( 1.509 -2.614 -6.198) 6.894 5.181 ( -1.517 2.627 -2.913) 4.206 5.215 ( 0.371 -0.643 -5.705) 5.753 5.237 ( 0.735 -1.273 -1.805) 2.328 5.248 ( 0.288 -0.499 -5.810) 5.838 5.357 ( -1.825 3.161 0.401) 3.672 5.442 ( 0.139 -0.241 3.388) 3.399 5.492 ( 1.171 -2.028 7.095) 7.471 5.727 ( -1.370 2.373 -0.145) 2.744 5.803 ( 1.060 -1.837 0.817) 2.273 6.294 ( -0.475 0.822 1.410) 1.700 6.327 ( 1.014 -1.756 1.295) 2.405 6.328 ( 0.060 -0.104 0.209) 0.241 6.421 ( -1.152 1.996 -0.409) 2.341 6.465 ( 0.890 -1.541 -1.233) 2.165 6.553 ( -0.312 0.540 -2.084) 2.175 9.748 ( -0.189 0.328 0.106) 0.393 9.778 ( -0.211 0.365 0.214) 0.473 9.800 ( 0.400 -0.692 0.488) 0.936 9.822 ( -0.181 0.313 2.068) 2.100 9.833 ( -1.084 1.877 -0.194) 2.177 9.882 ( 0.616 -1.067 0.542) 1.346 9.891 ( 0.960 -1.662 -0.243) 1.935 9.969 ( -0.892 1.546 0.070) 1.786 10.017 ( 0.787 -1.362 -1.060) 1.897 10.070 ( 0.352 -0.610 -1.397) 1.565 10.132 ( -0.642 1.112 -2.581) 2.882 10.140 ( -0.001 0.002 -2.870) 2.870 10.440 ( -0.485 0.841 6.505) 6.578 10.478 ( 0.884 -1.531 4.094) 4.459 10.578 ( -0.257 0.445 1.777) 1.849 10.982 ( -1.087 1.882 0.189) 2.181 11.019 ( 0.589 -1.020 -1.284) 1.743 11.073 ( 0.957 -1.658 0.382) 1.953 11.103 ( -0.224 0.387 -4.412) 4.435 11.156 ( -0.150 0.260 -0.748) 0.806 11.381 ( -0.130 0.226 4.022) 4.031 11.410 ( 0.914 -1.584 5.437) 5.736 11.505 ( -0.961 1.665 8.090) 8.315 11.632 ( -2.605 4.512 -0.451) 5.229 11.783 ( 2.569 -4.449 0.079) 5.138 12.113 ( -0.047 0.081 -2.709) 2.711 12.128 ( 0.693 -1.201 -1.872) 2.330 12.228 ( -3.006 5.206 -3.947) 7.191 12.308 ( -1.384 2.397 -5.297) 5.976 12.440 ( 3.597 -6.229 -7.388) 10.311 15.435 ( 0.113 -0.196 1.299) 1.319 15.499 ( -0.639 1.107 0.920) 1.575 15.530 ( 0.419 -0.725 1.007) 1.310 15.603 ( -0.282 0.488 -0.988) 1.137 15.622 ( 0.382 -0.661 -0.340) 0.836 15.648 ( -0.032 0.055 -2.297) 2.298 19.118 ( 0.447 -0.774 1.696) 1.918 19.250 ( -1.698 2.942 1.346) 3.653 19.302 ( 0.654 -1.133 1.525) 2.009 19.395 ( 1.683 -2.915 -1.576) 3.717 19.532 ( -0.332 0.575 -2.350) 2.442 19.536 ( -0.251 0.435 -2.902) 2.945 20.536 ( -0.645 1.117 7.441) 7.552 20.543 ( -0.518 0.897 5.093) 5.197 20.580 ( 0.142 -0.245 6.180) 6.186 20.734 ( 2.217 -3.840 2.982) 5.343 20.866 ( -2.756 4.774 2.330) 5.985 20.965 ( -2.408 4.171 0.149) 4.819 20.988 ( 2.223 -3.850 6.083) 7.534 21.374 ( -1.342 2.324 -3.563) 4.460 21.514 ( 2.664 -4.613 -7.027) 8.818 21.967 ( -0.780 1.351 -16.999) 17.071 22.348 ( -3.435 5.949 -16.261) 17.653 22.543 ( 3.760 -6.512 -17.091) 18.672 24.347 ( -0.974 1.687 4.339) 4.756 24.399 ( 1.097 -1.900 4.126) 4.673 24.440 ( 0.393 -0.681 5.510) 5.565 24.549 ( -0.807 1.397 0.615) 1.727 24.580 ( 0.562 -0.973 0.079) 1.126 24.683 ( -0.322 0.558 -0.303) 0.712 27.558 ( -0.337 0.584 1.054) 1.251 27.570 ( -0.039 0.068 1.189) 1.191 27.576 ( 0.331 -0.573 1.242) 1.408 27.589 ( -0.011 0.019 1.285) 1.285 27.591 ( 0.191 -0.331 1.123) 1.186 27.695 ( -0.020 0.034 0.270) 0.273 ======================= 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 1.56e-04 1.56e-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| 0.792 ( 0.000 0.000 17.978) 17.978 0.792 ( 0.000 0.000 17.978) 17.978 1.337 ( -0.000 0.000 -0.940) 0.940 1.337 ( -0.000 0.000 -0.940) 0.940 1.474 ( 0.000 0.000 27.607) 27.607 1.540 ( 0.000 0.000 0.895) 0.895 1.540 ( 0.000 0.000 0.895) 0.895 1.639 ( -0.000 0.000 -8.830) 8.830 1.639 ( -0.000 0.000 -8.830) 8.830 1.923 ( 0.000 0.000 3.070) 3.070 1.930 ( 0.000 -0.000 -0.087) 0.087 1.933 ( 0.000 0.000 14.679) 14.679 1.981 ( -0.000 -0.000 5.705) 5.705 1.981 ( 0.000 0.000 5.705) 5.705 2.033 ( -0.000 0.000 -2.364) 2.364 2.102 ( 0.000 0.000 3.711) 3.711 2.102 ( -0.000 0.000 3.711) 3.711 2.236 ( -0.000 0.000 0.849) 0.849 2.236 ( 0.000 0.000 0.849) 0.849 2.271 ( 0.000 0.000 4.619) 4.619 2.281 ( 0.000 0.000 6.232) 6.232 2.312 ( 0.000 0.000 4.223) 4.223 2.321 ( 0.000 -0.000 4.837) 4.837 2.371 ( 0.000 0.000 -0.103) 0.103 2.371 ( 0.000 0.000 -0.103) 0.103 2.524 ( 0.000 0.000 -1.782) 1.782 2.524 ( 0.000 0.000 -1.782) 1.782 2.557 ( 0.000 0.000 -2.484) 2.484 2.557 ( 0.000 0.000 -2.484) 2.484 2.627 ( 0.000 0.000 0.593) 0.593 2.627 ( 0.000 0.000 0.593) 0.593 2.652 ( 0.000 0.000 -8.987) 8.987 2.701 ( 0.000 -0.000 -1.828) 1.828 2.701 ( 0.000 -0.000 -1.828) 1.828 2.765 ( 0.000 0.000 -7.143) 7.143 2.792 ( 0.000 0.000 -5.839) 5.839 3.060 ( 0.000 0.000 3.442) 3.442 3.060 ( 0.000 -0.000 3.442) 3.442 3.193 ( -0.000 0.000 -3.661) 3.661 3.193 ( 0.000 0.000 -3.661) 3.661 3.374 ( -0.000 0.000 2.703) 2.703 3.384 ( 0.000 -0.000 4.530) 4.530 3.425 ( 0.000 -0.000 -1.378) 1.378 3.570 ( 0.000 -0.000 1.672) 1.672 3.570 ( 0.000 0.000 1.672) 1.672 3.578 ( 0.000 0.000 1.580) 1.580 3.578 ( 0.000 0.000 1.580) 1.580 3.713 ( 0.000 -0.000 2.844) 2.844 3.713 ( 0.000 -0.000 2.844) 2.844 3.834 ( 0.000 0.000 -1.365) 1.365 3.834 ( 0.000 0.000 -1.365) 1.365 3.908 ( 0.000 -0.000 -5.349) 5.349 3.913 ( 0.000 0.000 -12.661) 12.661 4.046 ( 0.000 0.000 -9.525) 9.525 4.263 ( -0.000 0.000 -2.162) 2.162 4.308 ( -0.000 0.000 -7.074) 7.074 4.414 ( 0.000 0.000 9.785) 9.785 4.414 ( 0.000 0.000 9.785) 9.785 4.638 ( 0.000 0.000 2.141) 2.141 4.638 ( 0.000 0.000 2.141) 2.141 4.886 ( 0.000 0.000 12.037) 12.037 4.916 ( -0.000 0.000 -3.062) 3.062 4.916 ( 0.000 0.000 -3.062) 3.062 5.011 ( 0.000 0.000 -8.892) 8.892 5.011 ( 0.000 -0.000 -8.892) 8.892 5.323 ( -0.000 -0.000 2.987) 2.987 5.323 ( -0.000 0.000 2.987) 2.987 5.353 ( 0.000 0.000 0.601) 0.601 5.353 ( 0.000 0.000 0.601) 0.601 5.354 ( 0.000 0.000 -8.942) 8.942 5.784 ( 0.000 -0.000 7.951) 7.951 5.924 ( -0.000 0.000 0.072) 0.072 6.307 ( -0.000 0.000 -0.636) 0.636 6.307 ( -0.000 0.000 -0.636) 0.636 6.361 ( 0.000 0.000 -3.185) 3.185 6.361 ( 0.000 0.000 -3.185) 3.185 6.454 ( 0.000 0.000 1.847) 1.847 6.474 ( -0.000 0.000 0.162) 0.162 9.733 ( 0.000 0.000 0.368) 0.368 9.733 ( -0.000 0.000 0.368) 0.368 9.773 ( 0.000 0.000 -0.554) 0.554 9.773 ( -0.000 -0.000 -0.554) 0.554 9.888 ( -0.000 -0.000 2.005) 2.005 9.921 ( 0.000 0.000 1.684) 1.684 9.921 ( -0.000 0.000 1.684) 1.684 9.991 ( 0.000 0.000 3.371) 3.371 10.024 ( 0.000 -0.000 -3.839) 3.839 10.055 ( 0.000 -0.000 -3.702) 3.702 10.055 ( 0.000 0.000 -3.702) 3.702 10.126 ( 0.000 0.000 -2.560) 2.560 10.658 ( -0.000 0.000 6.914) 6.914 10.658 ( -0.000 0.000 6.914) 6.914 10.887 ( 0.000 0.000 6.354) 6.354 10.898 ( 0.000 0.000 -1.935) 1.935 10.898 ( -0.000 0.000 -1.935) 1.935 11.102 ( 0.000 0.000 -1.023) 1.023 11.102 ( -0.000 0.000 -1.023) 1.023 11.111 ( 0.000 0.000 -2.228) 2.228 11.111 ( -0.000 -0.000 -2.228) 2.228 11.126 ( 0.000 -0.000 -3.106) 3.106 11.656 ( -0.000 0.000 7.495) 7.495 11.656 ( 0.000 -0.000 7.495) 7.495 11.967 ( -0.000 0.000 -6.813) 6.813 11.967 ( 0.000 -0.000 -6.813) 6.813 11.969 ( 0.000 0.000 0.633) 0.633 12.088 ( -0.000 0.000 -4.929) 4.929 12.232 ( -0.000 0.000 6.469) 6.469 12.482 ( 0.000 0.000 -4.457) 4.457 15.459 ( 0.000 0.000 1.445) 1.445 15.459 ( 0.000 0.000 1.445) 1.445 15.537 ( -0.000 0.000 -1.975) 1.975 15.537 ( -0.000 0.000 -1.975) 1.975 15.620 ( 0.000 0.000 2.311) 2.311 15.710 ( -0.000 -0.000 -1.587) 1.587 19.231 ( 0.000 -0.000 3.264) 3.264 19.231 ( 0.000 -0.000 3.264) 3.264 19.368 ( 0.000 -0.000 1.584) 1.584 19.388 ( 0.000 0.000 -3.542) 3.542 19.388 ( 0.000 0.000 -3.542) 3.542 19.445 ( 0.000 0.000 -1.995) 1.995 20.546 ( 0.000 -0.000 4.454) 4.454 20.546 ( 0.000 0.000 4.454) 4.454 20.694 ( -0.000 -0.000 -2.311) 2.311 20.694 ( 0.000 0.000 -2.311) 2.311 21.006 ( -0.000 -0.000 7.221) 7.221 21.006 ( 0.000 0.000 7.221) 7.221 21.142 ( 0.000 0.000 5.122) 5.122 21.434 ( 0.000 0.000 -7.164) 7.164 21.506 ( 0.000 0.000 -14.095) 14.095 21.506 ( 0.000 0.000 -14.095) 14.095 21.507 ( -0.000 -0.000 18.716) 18.716 22.392 ( 0.000 0.000 -19.208) 19.208 24.443 ( 0.000 0.000 3.777) 3.777 24.443 ( 0.000 -0.000 3.777) 3.777 24.535 ( 0.000 0.000 -0.711) 0.711 24.535 ( 0.000 -0.000 -0.711) 0.711 24.633 ( 0.000 0.000 0.958) 0.958 24.675 ( 0.000 -0.000 -0.796) 0.796 27.574 ( -0.000 -0.000 1.176) 1.176 27.574 ( 0.000 -0.000 1.176) 1.176 27.589 ( 0.000 0.000 0.572) 0.572 27.589 ( 0.000 -0.000 0.572) 0.572 27.689 ( -0.000 -0.000 2.601) 2.601 27.812 ( 0.000 0.000 -2.692) 2.692 ======================= 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 1.56e-04 1.56e-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 ( 5.716 3.300 13.984) 15.463 0.901 ( 8.234 4.754 15.436) 18.129 1.342 ( 0.303 0.175 -2.089) 2.118 1.377 ( 2.721 1.571 0.806) 3.244 1.452 ( -1.493 -0.862 8.445) 8.619 1.520 ( -1.952 -1.127 1.908) 2.953 1.614 ( -1.378 -0.795 -4.999) 5.246 1.648 ( 1.198 0.691 -7.654) 7.778 1.679 ( 9.093 5.250 13.822) 17.358 1.831 ( -6.435 -3.715 5.405) 9.189 1.887 ( -4.636 -2.677 1.836) 5.659 1.927 ( -3.205 -1.850 7.515) 8.377 1.970 ( -0.734 -0.424 4.971) 5.043 1.977 ( 1.823 1.052 1.936) 2.860 2.030 ( 3.520 2.032 7.151) 8.225 2.114 ( 1.014 0.586 -0.596) 1.314 2.129 ( 1.415 0.817 0.043) 1.635 2.171 ( -5.676 -3.277 5.233) 8.387 2.207 ( -0.884 -0.510 -0.232) 1.047 2.229 ( -1.251 -0.722 0.746) 1.626 2.283 ( 2.417 1.395 -0.495) 2.834 2.323 ( -1.470 -0.849 1.143) 2.046 2.336 ( 0.761 0.439 2.008) 2.192 2.415 ( 1.303 0.753 -1.103) 1.866 2.421 ( 0.476 0.275 1.385) 1.490 2.488 ( -2.448 -1.413 1.672) 3.284 2.504 ( 1.146 0.662 2.049) 2.439 2.535 ( -2.341 -1.351 -3.024) 4.056 2.544 ( -1.090 -0.629 0.777) 1.479 2.626 ( 2.266 1.308 0.531) 2.670 2.627 ( 1.042 0.602 0.032) 1.204 2.695 ( 3.135 1.810 -2.138) 4.204 2.755 ( 3.729 2.153 -0.077) 4.306 2.770 ( 2.726 1.574 -3.884) 4.999 2.812 ( 4.863 2.807 -6.839) 8.848 2.849 ( 1.201 0.693 -4.402) 4.615 3.026 ( -2.348 -1.355 4.247) 5.039 3.064 ( 0.650 0.376 2.380) 2.496 3.156 ( -2.134 -1.232 -2.051) 3.206 3.196 ( 0.279 0.161 -3.960) 3.974 3.339 ( -1.856 -1.072 0.611) 2.229 3.369 ( -3.513 -2.028 -1.734) 4.412 3.392 ( 0.843 0.487 6.248) 6.324 3.555 ( -1.337 -0.772 2.513) 2.949 3.562 ( -1.326 -0.765 3.189) 3.538 3.605 ( 0.378 0.218 2.921) 2.953 3.616 ( 1.269 0.733 3.098) 3.427 3.694 ( -0.783 -0.452 1.311) 1.593 3.724 ( 1.133 0.654 1.558) 2.034 3.812 ( -1.545 -0.892 -3.124) 3.597 3.831 ( 0.019 0.011 -1.745) 1.745 3.916 ( 0.586 0.338 -5.952) 5.991 3.927 ( 0.752 0.434 -11.569) 11.602 3.953 ( -5.134 -2.964 -5.153) 7.855 4.256 ( -0.675 -0.390 1.083) 1.334 4.316 ( -0.072 -0.041 0.513) 0.519 4.409 ( -0.495 -0.286 8.336) 8.356 4.428 ( 1.339 0.773 2.943) 3.324 4.596 ( -2.214 -1.278 4.112) 4.842 4.658 ( 2.092 1.208 -0.138) 2.419 4.826 ( -3.475 -2.006 3.341) 5.222 4.893 ( -1.488 -0.859 -1.322) 2.168 4.937 ( 0.797 0.460 -6.613) 6.677 5.034 ( 1.479 0.854 -8.543) 8.712 5.057 ( 1.562 0.902 -6.758) 6.994 5.193 ( -6.142 -3.546 -4.831) 8.582 5.307 ( -0.684 -0.395 2.704) 2.817 5.333 ( -1.442 -0.833 0.375) 1.707 5.393 ( 2.978 1.720 1.730) 3.850 5.490 ( 6.479 3.741 -2.265) 7.817 5.764 ( -1.723 -0.995 7.479) 7.739 5.903 ( -1.654 -0.955 -0.177) 1.918 6.307 ( 0.246 0.142 0.287) 0.403 6.315 ( 0.727 0.420 0.026) 0.840 6.375 ( 0.732 0.423 -1.793) 1.983 6.384 ( 1.306 0.754 -2.818) 3.196 6.448 ( -0.325 -0.188 1.341) 1.393 6.471 ( -0.097 -0.056 -0.968) 0.975 9.740 ( 0.410 0.237 0.532) 0.712 9.745 ( 1.027 0.593 0.624) 1.340 9.784 ( 0.685 0.395 -0.650) 1.023 9.794 ( 1.672 0.966 -0.518) 1.999 9.900 ( 0.837 0.483 1.921) 2.150 9.918 ( -0.302 -0.174 1.693) 1.729 9.918 ( -1.230 -0.710 2.152) 2.579 9.949 ( -1.464 -0.845 2.522) 3.036 10.029 ( 0.270 0.156 -3.642) 3.655 10.039 ( -1.169 -0.675 -3.308) 3.573 10.050 ( -0.305 -0.176 -3.351) 3.369 10.103 ( -1.517 -0.876 -3.236) 3.680 10.646 ( -0.825 -0.476 7.173) 7.236 10.659 ( 0.081 0.047 6.752) 6.753 10.727 ( -5.149 -2.973 10.876) 12.395 10.911 ( 0.989 0.571 -2.497) 2.745 10.972 ( 0.942 0.544 -5.791) 5.892 11.033 ( -2.515 -1.452 -1.543) 3.289 11.105 ( -0.454 -0.262 -1.685) 1.765 11.110 ( 0.617 0.356 -1.076) 1.290 11.272 ( 8.276 4.778 -2.053) 9.775 11.283 ( 9.036 5.217 -2.069) 10.637 11.635 ( -1.624 -0.938 7.258) 7.496 11.673 ( 1.096 0.633 7.778) 7.880 11.928 ( -3.187 -1.840 -5.869) 6.928 11.928 ( 1.590 0.918 -1.099) 2.140 12.076 ( -0.879 -0.508 -4.338) 4.455 12.090 ( 4.429 2.557 -8.911) 10.274 12.199 ( -2.342 -1.352 5.397) 6.037 12.442 ( -3.097 -1.788 -4.750) 5.946 15.466 ( 0.363 0.210 1.470) 1.529 15.473 ( 1.086 0.627 1.436) 1.907 15.543 ( 0.440 0.254 -1.959) 2.024 15.548 ( 0.992 0.573 -1.900) 2.219 15.607 ( -0.996 -0.575 2.034) 2.336 15.686 ( -1.744 -1.007 -1.370) 2.436 19.210 ( -1.272 -0.734 2.958) 3.303 19.259 ( 0.696 0.402 2.457) 2.586 19.324 ( -0.600 -0.347 -0.158) 0.711 19.401 ( 0.649 0.375 -3.028) 3.119 19.428 ( 1.220 0.705 -1.826) 2.307 19.455 ( 0.706 0.407 -1.916) 2.082 20.564 ( 1.715 0.990 5.174) 5.540 20.586 ( 3.470 2.003 6.204) 7.385 20.722 ( 1.390 0.802 0.152) 1.612 20.740 ( 3.092 1.785 -2.332) 4.265 20.979 ( -2.187 -1.263 6.821) 7.274 20.980 ( -1.504 -0.868 6.670) 6.892 21.189 ( 3.334 1.925 4.524) 5.941 21.407 ( -6.223 -3.593 4.745) 8.611 21.483 ( 2.846 1.643 -14.269) 14.643 21.505 ( -1.693 -0.978 -0.236) 1.969 21.611 ( 8.218 4.745 -16.054) 18.649 22.337 ( -4.348 -2.510 -19.987) 20.608 24.439 ( -0.240 -0.138 4.239) 4.248 24.457 ( 1.112 0.642 3.667) 3.885 24.539 ( 0.297 0.171 -0.216) 0.405 24.550 ( 1.037 0.599 -0.948) 1.528 24.641 ( -2.345 -1.354 0.968) 2.875 24.642 ( 0.586 0.338 0.204) 0.707 27.575 ( 0.114 0.066 1.247) 1.254 27.578 ( 0.397 0.229 1.255) 1.336 27.593 ( 0.317 0.183 0.566) 0.674 27.596 ( 0.576 0.332 0.591) 0.889 27.672 ( -1.232 -0.712 2.329) 2.729 27.767 ( -2.948 -1.702 -1.239) 3.622 ======================= 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 1.56e-04 1.56e-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| 1.028 ( 5.889 3.400 6.877) 9.672 1.143 ( 10.583 6.110 10.903) 16.377 1.334 ( -2.414 -1.394 -0.910) 2.933 1.334 ( -4.886 -2.821 8.384) 10.105 1.424 ( -4.852 -2.801 4.132) 6.961 1.485 ( 2.855 1.648 2.126) 3.923 1.602 ( -0.084 -0.049 1.476) 1.480 1.694 ( -2.838 -1.638 2.042) 3.861 1.719 ( 4.617 2.666 -5.665) 7.779 1.777 ( -3.311 -1.912 -0.461) 3.851 1.794 ( -1.647 -0.951 1.739) 2.577 1.864 ( -2.215 -1.279 -0.048) 2.558 1.958 ( -1.510 -0.872 4.834) 5.138 2.038 ( 2.565 1.481 0.989) 3.122 2.040 ( 1.411 0.815 12.953) 13.055 2.128 ( -0.720 -0.416 -1.716) 1.907 2.142 ( 0.031 0.018 0.460) 0.461 2.191 ( 1.632 0.942 -0.240) 1.899 2.217 ( 0.743 0.429 -1.654) 1.863 2.259 ( 3.795 2.191 1.749) 4.718 2.270 ( -2.641 -1.525 -2.955) 4.247 2.292 ( 3.198 1.846 2.577) 4.503 2.365 ( 2.664 1.538 0.093) 3.078 2.394 ( -1.198 -0.692 -0.199) 1.398 2.435 ( -2.487 -1.436 0.358) 2.894 2.446 ( -2.375 -1.371 2.952) 4.029 2.494 ( 1.935 1.117 1.280) 2.575 2.529 ( -0.197 -0.114 3.079) 3.087 2.548 ( 0.641 0.370 4.810) 4.867 2.645 ( -1.346 -0.777 2.104) 2.616 2.649 ( 0.304 0.176 0.823) 0.895 2.752 ( 1.464 0.845 -3.041) 3.480 2.777 ( -2.571 -1.484 -0.494) 3.009 2.837 ( -0.651 -0.376 0.567) 0.941 2.859 ( 2.858 1.650 -2.151) 3.939 2.912 ( 2.429 1.402 -4.331) 5.159 3.026 ( 3.373 1.948 4.613) 6.038 3.103 ( 2.087 1.205 2.018) 3.143 3.108 ( -2.362 -1.363 1.781) 3.257 3.216 ( 1.548 0.894 -4.162) 4.530 3.282 ( -3.245 -1.873 -2.441) 4.472 3.304 ( -0.731 -0.422 -0.843) 1.194 3.430 ( 2.197 1.268 7.008) 7.453 3.495 ( -2.666 -1.539 3.597) 4.734 3.505 ( -3.086 -1.782 5.186) 6.292 3.604 ( 0.089 0.052 2.529) 2.531 3.614 ( -0.715 -0.413 4.310) 4.388 3.668 ( -1.304 -0.753 -0.213) 1.520 3.726 ( -0.821 -0.474 -0.151) 0.960 3.782 ( -0.482 -0.278 -6.432) 6.456 3.849 ( 1.016 0.587 -0.590) 1.313 3.897 ( 0.023 0.013 -2.406) 2.406 3.930 ( 0.404 0.233 -8.439) 8.452 3.937 ( 0.114 0.066 -10.610) 10.611 4.233 ( -0.839 -0.485 8.132) 8.190 4.299 ( -0.741 -0.428 11.076) 11.109 4.398 ( -0.201 -0.116 3.798) 3.805 4.437 ( -0.694 -0.401 1.466) 1.670 4.612 ( 3.315 1.914 -2.252) 4.441 4.741 ( -3.451 -1.993 -0.448) 4.010 4.747 ( 4.727 2.729 -2.141) 5.863 4.855 ( -1.175 -0.679 0.710) 1.531 4.909 ( -3.611 -2.085 -9.176) 10.079 5.063 ( 0.554 0.320 -8.757) 8.780 5.065 ( -0.329 -0.190 -8.854) 8.863 5.075 ( -2.189 -1.264 -6.623) 7.090 5.293 ( -0.370 -0.214 1.375) 1.440 5.300 ( -0.901 -0.520 0.508) 1.158 5.488 ( 3.724 2.150 3.337) 5.442 5.633 ( 4.337 2.504 -2.743) 5.709 5.703 ( -2.680 -1.547 6.918) 7.579 5.849 ( -2.308 -1.332 -0.460) 2.704 6.320 ( 0.585 0.338 1.866) 1.984 6.337 ( 0.808 0.466 1.026) 1.386 6.379 ( -0.283 -0.164 0.503) 0.600 6.396 ( -0.232 -0.134 0.027) 0.269 6.450 ( 0.382 0.220 -1.485) 1.549 6.475 ( 0.284 0.164 -3.066) 3.083 9.748 ( 0.211 0.122 0.708) 0.749 9.777 ( 1.037 0.599 0.615) 1.346 9.803 ( 1.087 0.628 -0.042) 1.256 9.848 ( 2.477 1.430 0.318) 2.878 9.857 ( -2.430 -1.403 2.411) 3.700 9.902 ( -1.248 -0.720 0.720) 1.611 9.921 ( 0.418 0.241 1.905) 1.965 9.954 ( 0.712 0.411 0.587) 1.010 9.996 ( -1.396 -0.806 -2.452) 2.934 10.040 ( -0.428 -0.247 -2.571) 2.618 10.046 ( 0.708 0.409 -3.422) 3.519 10.071 ( -0.993 -0.573 -3.768) 3.939 10.626 ( -0.601 -0.347 7.931) 7.961 10.646 ( -1.639 -0.946 10.930) 11.093 10.661 ( 0.055 0.032 6.460) 6.460 10.941 ( 1.379 0.796 -3.228) 3.599 10.980 ( -1.777 -1.026 -3.195) 3.797 10.984 ( 0.212 0.122 -6.320) 6.325 11.094 ( -0.337 -0.195 -0.384) 0.546 11.125 ( 0.421 0.243 -1.219) 1.312 11.438 ( 3.572 2.063 2.079) 4.619 11.488 ( 8.437 4.871 -0.676) 9.766 11.588 ( -1.756 -1.014 6.207) 6.530 11.672 ( -2.509 -1.449 7.045) 7.618 11.840 ( -2.605 -1.504 -2.392) 3.844 12.028 ( 5.519 3.187 -3.718) 7.379 12.053 ( -0.796 -0.460 -2.770) 2.919 12.137 ( -1.232 -0.711 -9.731) 9.834 12.146 ( -1.388 -0.801 2.379) 2.868 12.359 ( -2.591 -1.496 -6.288) 6.964 15.472 ( 0.128 0.074 1.708) 1.715 15.504 ( 1.119 0.646 1.458) 1.948 15.554 ( 0.465 0.268 -1.719) 1.801 15.577 ( -1.256 -0.725 1.340) 1.974 15.583 ( 1.690 0.976 -1.944) 2.755 15.638 ( -2.017 -1.165 -1.150) 2.598 19.185 ( -0.619 -0.358 2.678) 2.771 19.240 ( -0.874 -0.505 1.075) 1.475 19.349 ( 1.103 0.637 1.906) 2.293 19.412 ( 0.261 0.151 -1.618) 1.646 19.442 ( 0.153 0.088 -3.140) 3.145 19.467 ( 0.229 0.132 -2.617) 2.630 20.616 ( 1.807 1.043 4.876) 5.304 20.702 ( 5.186 2.994 7.022) 9.229 20.743 ( 0.399 0.231 7.189) 7.204 20.786 ( -0.694 -0.400 3.332) 3.426 20.919 ( -1.949 -1.125 4.429) 4.968 20.974 ( 1.713 0.989 4.265) 4.701 21.225 ( -5.565 -3.213 2.158) 6.779 21.293 ( 2.938 1.696 2.857) 4.435 21.439 ( -3.117 -1.800 0.675) 3.662 21.535 ( 1.127 0.651 -19.534) 19.577 21.830 ( 7.597 4.386 -19.321) 21.220 22.202 ( -5.506 -3.179 -21.678) 22.591 24.434 ( -0.099 -0.057 4.939) 4.941 24.491 ( 1.474 0.851 3.273) 3.689 24.545 ( 0.158 0.091 0.466) 0.500 24.560 ( -0.950 -0.548 0.790) 1.352 24.594 ( -0.573 -0.331 1.299) 1.458 24.655 ( 0.323 0.187 -0.870) 0.947 27.578 ( 0.076 0.044 1.349) 1.352 27.592 ( 0.496 0.287 1.203) 1.332 27.604 ( 0.633 0.366 0.845) 1.117 27.614 ( 0.667 0.385 0.909) 1.192 27.637 ( -1.441 -0.832 1.809) 2.458 27.704 ( -1.704 -0.984 -0.607) 2.059 ======================= 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 1.56e-04 1.56e-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| 0.991 ( 4.225 7.317 9.128) 12.439 1.075 ( 6.165 10.677 12.235) 17.370 1.335 ( -0.492 -0.853 -0.789) 1.262 1.425 ( -1.048 -1.816 3.335) 3.939 1.431 ( 0.842 1.459 4.762) 5.051 1.492 ( -0.686 -1.188 2.663) 2.996 1.559 ( -2.108 -3.652 2.232) 4.771 1.648 ( -0.222 -0.385 -4.257) 4.280 1.721 ( -2.774 -4.805 2.658) 6.152 1.792 ( -2.220 -3.845 -2.009) 4.873 1.834 ( 2.397 4.152 5.847) 7.561 1.865 ( -2.488 -4.309 -2.277) 5.471 1.973 ( 0.454 0.786 6.515) 6.578 2.025 ( 1.815 3.144 0.624) 3.684 2.041 ( -0.368 -0.637 11.013) 11.037 2.135 ( 0.251 0.434 2.553) 2.602 2.157 ( 0.925 1.603 -2.539) 3.142 2.161 ( 2.818 4.881 3.745) 6.767 2.182 ( -0.443 -0.767 0.999) 1.335 2.255 ( 0.629 1.089 -2.081) 2.431 2.273 ( -0.753 -1.304 -0.948) 1.779 2.323 ( 1.048 1.816 0.121) 2.100 2.331 ( -0.419 -0.725 1.335) 1.576 2.409 ( -1.210 -2.096 -2.115) 3.214 2.431 ( 0.142 0.245 2.746) 2.761 2.440 ( -1.120 -1.940 -0.500) 2.295 2.505 ( 0.098 0.170 3.123) 3.129 2.516 ( 0.298 0.517 2.460) 2.531 2.585 ( -0.199 -0.345 -1.155) 1.222 2.588 ( 0.661 1.145 3.270) 3.528 2.683 ( 0.474 0.820 -1.392) 1.684 2.755 ( 0.347 0.600 5.423) 5.467 2.763 ( -0.071 -0.123 -3.592) 3.595 2.851 ( 0.045 0.079 -3.871) 3.872 2.854 ( 3.374 5.843 1.421) 6.895 2.901 ( 1.997 3.460 -5.892) 7.118 3.011 ( 0.489 0.847 4.953) 5.049 3.069 ( 0.321 0.557 2.361) 2.447 3.127 ( -0.742 -1.285 0.389) 1.534 3.205 ( 0.479 0.830 -4.145) 4.254 3.305 ( -1.986 -3.440 -1.956) 4.428 3.327 ( -0.144 -0.249 -2.481) 2.497 3.403 ( 0.577 1.000 7.803) 7.888 3.522 ( -1.268 -2.196 3.816) 4.582 3.539 ( -2.005 -3.473 4.800) 6.255 3.554 ( -0.443 -0.768 2.525) 2.676 3.632 ( -1.302 -2.255 5.101) 5.728 3.665 ( -0.952 -1.649 -0.485) 1.965 3.756 ( 0.753 1.303 0.350) 1.545 3.796 ( -0.224 -0.387 -4.542) 4.564 3.815 ( -0.445 -0.771 -3.053) 3.180 3.905 ( 0.203 0.352 -2.926) 2.954 3.933 ( 0.285 0.494 -6.666) 6.690 3.935 ( 0.137 0.237 -11.158) 11.161 4.235 ( -0.764 -1.323 7.500) 7.654 4.316 ( -0.050 -0.087 4.838) 4.839 4.359 ( -1.664 -2.883 9.622) 10.182 4.496 ( 2.457 4.255 -3.338) 5.940 4.594 ( 0.433 0.749 4.747) 4.825 4.686 ( 1.582 2.740 -4.101) 5.179 4.769 ( -2.039 -3.531 1.826) 4.468 4.846 ( -1.179 -2.042 -4.100) 4.730 4.959 ( -0.721 -1.250 -5.752) 5.930 5.055 ( -0.684 -1.185 -9.277) 9.377 5.056 ( 0.784 1.358 -8.664) 8.805 5.103 ( -1.869 -3.237 -5.888) 6.975 5.258 ( -1.126 -1.951 1.916) 2.957 5.353 ( -0.095 -0.164 -1.027) 1.045 5.450 ( 2.740 4.745 4.280) 6.953 5.608 ( 3.643 6.310 -2.172) 7.603 5.716 ( -2.086 -3.613 6.872) 8.039 5.862 ( -1.696 -2.937 -0.568) 3.439 6.320 ( 0.512 0.886 1.323) 1.673 6.329 ( 0.581 1.006 1.076) 1.583 6.375 ( -0.316 -0.548 0.711) 0.952 6.409 ( 0.635 1.100 -2.582) 2.878 6.434 ( -0.505 -0.875 0.603) 1.177 6.480 ( 0.496 0.860 -2.753) 2.927 9.752 ( 0.394 0.682 0.838) 1.150 9.766 ( 0.818 1.417 0.972) 1.903 9.806 ( 0.702 1.216 -0.807) 1.620 9.821 ( 1.011 1.750 -0.311) 2.045 9.874 ( -1.541 -2.669 2.630) 4.052 9.901 ( -0.254 -0.441 2.417) 2.470 9.932 ( -0.727 -1.259 0.757) 1.639 9.937 ( 0.934 1.618 0.902) 2.074 10.011 ( -0.899 -1.557 -2.267) 2.893 10.032 ( -0.135 -0.234 -2.948) 2.961 10.050 ( 0.302 0.523 -3.699) 3.747 10.081 ( -0.537 -0.931 -3.623) 3.779 10.630 ( -0.500 -0.865 7.777) 7.841 10.655 ( -1.118 -1.936 10.106) 10.350 10.664 ( -0.394 -0.683 7.565) 7.606 10.933 ( 0.770 1.334 -3.435) 3.765 10.983 ( 0.188 0.326 -6.131) 6.142 10.995 ( -1.000 -1.732 -2.605) 3.284 11.094 ( -0.395 -0.685 -0.482) 0.926 11.125 ( 0.479 0.829 -1.109) 1.465 11.400 ( 3.176 5.501 0.903) 6.416 11.442 ( 5.253 9.099 -1.135) 10.568 11.590 ( -1.731 -2.999 6.822) 7.650 11.702 ( 0.871 1.508 8.032) 8.218 11.847 ( -3.157 -5.467 -4.369) 7.677 11.999 ( 3.386 5.865 -3.129) 7.461 12.061 ( -0.253 -0.437 -3.261) 3.300 12.151 ( 1.153 1.997 -10.697) 10.942 12.151 ( -1.625 -2.815 3.361) 4.676 12.368 ( -2.869 -4.969 -5.085) 7.667 15.470 ( 0.077 0.133 1.748) 1.755 15.498 ( 0.911 1.578 1.385) 2.288 15.559 ( 0.505 0.874 -2.053) 2.288 15.564 ( 0.623 1.078 -1.532) 1.974 15.586 ( -0.758 -1.313 1.394) 2.060 15.651 ( -1.243 -2.152 -1.241) 2.778 19.183 ( -0.743 -1.287 2.861) 3.224 19.292 ( -0.325 -0.563 -0.878) 1.092 19.297 ( 0.857 1.484 2.863) 3.336 19.407 ( -1.037 -1.797 -0.415) 2.116 19.442 ( 1.031 1.786 -3.615) 4.162 19.469 ( 0.284 0.493 -2.447) 2.512 20.610 ( 2.107 3.649 6.466) 7.718 20.672 ( 2.799 4.849 8.175) 9.909 20.734 ( 0.689 1.193 4.929) 5.118 20.821 ( 2.545 4.408 -2.623) 5.726 20.918 ( -2.392 -4.143 6.088) 7.743 20.952 ( -0.538 -0.932 4.806) 4.924 21.258 ( 2.419 4.190 3.835) 6.173 21.271 ( -4.963 -8.596 3.815) 10.634 21.461 ( -1.803 -3.123 0.223) 3.614 21.525 ( 0.968 1.676 -18.660) 18.760 21.781 ( 5.771 9.996 -19.223) 22.422 22.237 ( -3.876 -6.714 -20.913) 22.303 24.445 ( 0.290 0.503 4.543) 4.580 24.469 ( 0.410 0.711 3.806) 3.893 24.551 ( 0.365 0.632 0.015) 0.730 24.564 ( 0.361 0.626 -1.000) 1.234 24.590 ( -1.587 -2.749 2.938) 4.325 24.658 ( 0.446 0.772 -0.761) 1.172 27.581 ( 0.241 0.417 1.322) 1.407 27.586 ( 0.325 0.563 1.408) 1.551 27.601 ( 0.254 0.440 0.611) 0.795 27.606 ( 0.275 0.476 0.755) 0.934 27.647 ( -0.897 -1.553 1.939) 2.641 27.718 ( -1.343 -2.325 -0.603) 2.752 ======================= 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 1.56e-04 1.56e-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| 1.110 ( -1.784 3.090 3.485) 4.988 1.283 ( -1.237 2.143 10.184) 10.481 1.291 ( -1.030 1.784 5.965) 6.311 1.355 ( -2.603 4.509 8.891) 10.303 1.388 ( 0.096 -0.166 -1.872) 1.882 1.489 ( 1.617 -2.801 6.720) 7.458 1.536 ( 3.504 -6.069 5.566) 8.949 1.631 ( 0.283 -0.491 -1.890) 1.973 1.681 ( 1.670 -2.892 -1.335) 3.597 1.787 ( 0.024 -0.041 -7.712) 7.712 1.794 ( 0.539 -0.933 -2.556) 2.774 1.812 ( 0.592 -1.025 -2.395) 2.672 1.971 ( -0.692 1.198 8.997) 9.103 2.087 ( -1.296 2.245 0.290) 2.608 2.091 ( -1.595 2.762 10.980) 11.434 2.109 ( 0.099 -0.171 -0.219) 0.295 2.151 ( -0.548 0.949 -0.189) 1.112 2.194 ( 0.361 -0.625 -2.164) 2.281 2.205 ( 1.187 -2.055 -2.273) 3.286 2.272 ( -0.478 0.827 -3.480) 3.609 2.277 ( -0.859 1.489 0.085) 1.721 2.335 ( 1.100 -1.905 0.584) 2.276 2.351 ( 1.194 -2.068 0.853) 2.536 2.400 ( -0.349 0.604 -1.208) 1.395 2.414 ( 0.058 -0.101 0.613) 0.624 2.436 ( -1.407 2.438 8.225) 8.694 2.505 ( 0.348 -0.603 3.651) 3.717 2.537 ( -0.534 0.925 3.178) 3.353 2.562 ( 0.242 -0.419 3.138) 3.175 2.606 ( -0.216 0.374 1.795) 1.847 2.694 ( -1.136 1.968 1.872) 2.944 2.712 ( 0.916 -1.586 1.588) 2.424 2.763 ( 0.868 -1.503 -0.520) 1.812 2.842 ( -0.449 0.778 -3.390) 3.507 2.938 ( -1.681 2.911 -2.874) 4.422 2.943 ( -0.790 1.368 -1.285) 2.036 3.059 ( 0.519 -0.900 4.423) 4.543 3.071 ( 0.083 -0.144 4.031) 4.035 3.106 ( 0.041 -0.070 3.547) 3.548 3.237 ( -0.043 0.075 -3.836) 3.837 3.238 ( 0.586 -1.014 -2.819) 3.052 3.329 ( -1.023 1.772 -3.839) 4.350 3.448 ( -0.041 0.072 6.528) 6.528 3.459 ( 0.743 -1.288 5.710) 5.901 3.481 ( 0.277 -0.480 4.402) 4.436 3.566 ( 0.970 -1.680 2.919) 3.505 3.577 ( 1.068 -1.851 3.747) 4.314 3.641 ( 0.879 -1.522 -1.420) 2.260 3.766 ( -1.573 2.724 -0.615) 3.205 3.785 ( -0.348 0.603 -6.108) 6.148 3.825 ( 1.147 -1.986 -0.665) 2.388 3.920 ( -0.597 1.034 -0.982) 1.546 3.936 ( -0.099 0.172 -10.107) 10.109 3.937 ( 0.004 -0.007 -10.357) 10.357 4.218 ( 0.330 -0.572 11.173) 11.193 4.306 ( -0.400 0.694 10.267) 10.298 4.332 ( 1.406 -2.436 6.117) 6.733 4.539 ( -3.635 6.297 -0.212) 7.274 4.649 ( 0.082 -0.142 -2.899) 2.904 4.684 ( 1.208 -2.092 2.661) 3.594 4.756 ( 2.264 -3.922 -7.180) 8.489 4.819 ( -1.424 2.467 -2.073) 3.523 4.901 ( 0.923 -1.598 -5.421) 5.727 5.045 ( 0.418 -0.724 -9.762) 9.798 5.069 ( -0.613 1.061 -7.036) 7.142 5.080 ( -0.144 0.250 -9.333) 9.337 5.236 ( 1.039 -1.800 1.744) 2.714 5.345 ( -0.743 1.286 -1.657) 2.225 5.536 ( -1.533 2.656 4.934) 5.809 5.646 ( 1.935 -3.351 6.585) 7.638 5.703 ( -2.010 3.481 -2.148) 4.558 5.805 ( 1.475 -2.554 -0.865) 3.073 6.334 ( -0.487 0.843 2.147) 2.358 6.348 ( -0.227 0.392 1.726) 1.785 6.361 ( 0.546 -0.945 1.678) 2.001 6.411 ( -0.517 0.895 -0.561) 1.175 6.432 ( 0.685 -1.187 -1.756) 2.227 6.492 ( -0.397 0.688 -3.434) 3.524 9.760 ( -0.427 0.739 1.041) 1.346 9.794 ( -0.419 0.726 1.084) 1.370 9.825 ( 0.596 -1.033 1.855) 2.205 9.826 ( -0.774 1.341 -0.493) 1.625 9.875 ( -0.128 0.222 1.974) 1.991 9.875 ( 0.562 -0.973 -1.229) 1.665 9.902 ( 0.897 -1.554 1.793) 2.537 9.966 ( -0.423 0.733 0.079) 0.850 9.988 ( 0.151 -0.261 -1.220) 1.257 10.028 ( 0.199 -0.344 -2.492) 2.524 10.064 ( -0.066 0.114 -3.870) 3.872 10.065 ( -0.277 0.479 -3.477) 3.521 10.620 ( 0.085 -0.147 8.688) 8.690 10.627 ( 0.378 -0.654 10.236) 10.264 10.663 ( -0.073 0.127 6.221) 6.222 10.960 ( 0.077 -0.134 -4.625) 4.628 10.962 ( -0.195 0.337 -2.915) 2.941 10.989 ( -0.098 0.170 -6.536) 6.539 11.084 ( 0.276 -0.479 0.813) 0.983 11.135 ( -0.287 0.497 -1.164) 1.298 11.473 ( -0.768 1.330 4.042) 4.325 11.537 ( 1.453 -2.516 5.875) 6.554 11.606 ( -2.456 4.254 -2.119) 5.349 11.678 ( -1.323 2.291 5.893) 6.460 11.771 ( 2.734 -4.735 0.335) 5.478 12.060 ( -0.682 1.182 -1.551) 2.066 12.109 ( 0.974 -1.687 0.038) 1.948 12.133 ( -3.312 -0.140 -8.773) 9.378 12.133 ( 0.122 5.664 -4.904) 7.493 12.288 ( 2.801 -4.851 -6.189) 8.348 15.471 ( 0.037 -0.064 1.962) 1.964 15.525 ( -0.618 1.071 1.373) 1.848 15.558 ( 0.492 -0.853 1.448) 1.751 15.571 ( -0.619 1.072 -2.103) 2.440 15.595 ( 0.166 -0.287 -2.180) 2.205 15.610 ( 0.503 -0.872 -0.817) 1.296 19.168 ( 0.356 -0.616 2.919) 3.004 19.275 ( -1.758 3.045 0.130) 3.518 19.347 ( 0.481 -0.833 2.524) 2.701 19.362 ( 1.794 -3.108 -0.548) 3.630 19.464 ( -0.442 0.766 -3.527) 3.636 19.472 ( -0.090 0.156 -3.081) 3.086 20.668 ( -2.255 3.906 6.002) 7.508 20.732 ( 0.430 -0.744 9.862) 9.900 20.781 ( -0.613 1.061 12.764) 12.823 20.814 ( 0.688 -1.192 3.480) 3.742 20.875 ( -2.250 3.898 -0.864) 4.583 21.002 ( 0.093 -0.162 1.191) 1.206 21.114 ( 3.372 -5.840 0.764) 6.786 21.333 ( -0.936 1.620 2.645) 3.240 21.399 ( 0.939 -1.627 2.064) 2.791 21.543 ( -0.051 0.089 -20.735) 20.736 21.942 ( -3.039 5.264 -19.989) 20.893 22.113 ( 2.640 -4.572 -21.600) 22.236 24.450 ( -0.788 1.366 4.691) 4.949 24.486 ( 0.688 -1.192 3.587) 3.842 24.547 ( 0.248 -0.429 3.717) 3.750 24.558 ( -0.437 0.758 0.035) 0.876 24.576 ( 0.531 -0.920 -0.380) 1.128 24.667 ( -0.315 0.546 -1.328) 1.470 27.586 ( -0.394 0.683 1.384) 1.593 27.601 ( -0.300 0.520 1.223) 1.362 27.605 ( 0.291 -0.504 1.261) 1.388 27.616 ( 0.114 -0.198 0.939) 0.967 27.618 ( 0.330 -0.572 1.560) 1.694 27.690 ( 0.160 -0.277 -0.859) 0.917 ======================= 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 1.56e-04 1.56e-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| 1.150 ( 0.000 0.000 -14.744) 14.744 1.150 ( -0.000 0.000 -14.744) 14.744 1.150 ( 0.000 0.000 14.744) 14.744 1.150 ( -0.000 0.000 14.744) 14.744 1.553 ( 0.000 -0.000 -0.704) 0.704 1.553 ( 0.000 0.000 -0.704) 0.704 1.553 ( -0.000 0.000 0.704) 0.704 1.553 ( 0.000 0.000 0.704) 0.704 1.878 ( 0.000 0.000 -9.195) 9.195 1.878 ( 0.000 0.000 9.195) 9.195 1.965 ( 0.000 0.000 -3.080) 3.080 1.965 ( 0.000 0.000 3.080) 3.080 2.092 ( 0.000 0.000 -3.989) 3.989 2.092 ( -0.000 0.000 -3.989) 3.989 2.092 ( 0.000 -0.000 3.989) 3.989 2.092 ( 0.000 -0.000 3.989) 3.989 2.266 ( 0.000 -0.000 -13.936) 13.936 2.266 ( 0.000 -0.000 13.936) 13.936 2.311 ( 0.000 0.000 -4.778) 4.778 2.311 ( -0.000 0.000 -4.778) 4.778 2.311 ( 0.000 -0.000 4.778) 4.778 2.311 ( 0.000 0.000 4.778) 4.778 2.350 ( 0.000 -0.000 -2.035) 2.035 2.350 ( 0.000 0.000 2.035) 2.035 2.413 ( 0.000 0.000 -6.367) 6.367 2.413 ( -0.000 -0.000 6.367) 6.367 2.513 ( 0.000 0.000 -0.948) 0.948 2.513 ( 0.000 0.000 -0.948) 0.948 2.513 ( -0.000 0.000 0.948) 0.948 2.513 ( -0.000 0.000 0.948) 0.948 2.660 ( 0.000 0.000 -1.943) 1.943 2.660 ( -0.000 0.000 -1.943) 1.943 2.660 ( 0.000 -0.000 1.943) 1.943 2.660 ( 0.000 0.000 1.943) 1.943 2.696 ( 0.000 0.000 -1.095) 1.095 2.696 ( 0.000 0.000 1.095) 1.095 3.126 ( -0.000 0.000 -2.891) 2.891 3.126 ( 0.000 -0.000 -2.891) 2.891 3.126 ( 0.000 -0.000 2.891) 2.891 3.126 ( 0.000 0.000 2.891) 2.891 3.420 ( -0.000 0.000 -0.739) 0.739 3.420 ( 0.000 -0.000 0.739) 0.739 3.591 ( 0.000 -0.000 -0.226) 0.226 3.591 ( 0.000 0.000 -0.226) 0.226 3.591 ( 0.000 0.000 0.226) 0.226 3.591 ( 0.000 0.000 0.226) 0.226 3.597 ( 0.000 0.000 -14.385) 14.385 3.597 ( 0.000 0.000 14.385) 14.385 3.786 ( 0.000 0.000 -3.250) 3.250 3.786 ( 0.000 0.000 -3.250) 3.250 3.786 ( 0.000 0.000 3.250) 3.250 3.786 ( 0.000 -0.000 3.250) 3.250 3.882 ( -0.000 -0.000 -3.921) 3.921 3.882 ( 0.000 -0.000 3.921) 3.921 4.241 ( -0.000 0.000 -0.395) 0.395 4.241 ( 0.000 -0.000 0.395) 0.395 4.605 ( 0.000 -0.000 -6.566) 6.566 4.605 ( 0.000 0.000 -6.566) 6.566 4.605 ( -0.000 -0.000 6.566) 6.566 4.605 ( 0.000 0.000 6.566) 6.566 4.883 ( -0.000 -0.000 -1.349) 1.349 4.883 ( 0.000 0.000 -1.349) 1.349 4.883 ( 0.000 -0.000 1.349) 1.349 4.883 ( 0.000 0.000 1.349) 1.349 5.136 ( 0.000 0.000 -11.180) 11.180 5.136 ( 0.000 -0.000 11.180) 11.180 5.360 ( 0.000 0.000 -0.423) 0.423 5.360 ( -0.000 -0.000 -0.423) 0.423 5.360 ( -0.000 0.000 0.423) 0.423 5.360 ( -0.000 0.000 0.423) 0.423 5.898 ( 0.000 0.000 -2.901) 2.901 5.898 ( -0.000 0.000 2.901) 2.901 6.310 ( -0.000 -0.000 -1.236) 1.236 6.310 ( 0.000 0.000 -1.236) 1.236 6.310 ( 0.000 -0.000 1.236) 1.236 6.310 ( 0.000 0.000 1.236) 1.236 6.476 ( 0.000 -0.000 -0.248) 0.248 6.476 ( 0.000 0.000 0.248) 0.248 9.752 ( 0.000 0.000 -1.188) 1.188 9.752 ( -0.000 -0.000 -1.188) 1.188 9.752 ( 0.000 0.000 1.188) 1.188 9.752 ( -0.000 0.000 1.188) 1.188 9.945 ( 0.000 0.000 -3.305) 3.305 9.945 ( -0.000 -0.000 3.305) 3.305 9.977 ( 0.000 -0.000 -3.336) 3.336 9.977 ( 0.000 -0.000 -3.336) 3.336 9.977 ( -0.000 -0.000 3.336) 3.336 9.977 ( 0.000 0.000 3.336) 3.336 10.064 ( -0.000 0.000 -3.242) 3.242 10.064 ( 0.000 -0.000 3.242) 3.242 10.808 ( 0.000 0.000 -6.348) 6.348 10.808 ( 0.000 -0.000 -6.348) 6.348 10.808 ( -0.000 -0.000 6.348) 6.348 10.808 ( 0.000 0.000 6.348) 6.348 11.026 ( -0.000 -0.000 -6.067) 6.067 11.026 ( -0.000 0.000 6.067) 6.067 11.087 ( -0.000 0.000 -0.057) 0.057 11.087 ( 0.000 0.000 -0.057) 0.057 11.087 ( 0.000 -0.000 0.057) 0.057 11.087 ( 0.000 -0.000 0.057) 0.057 11.815 ( 0.000 0.000 -7.321) 7.321 11.815 ( 0.000 0.000 -7.321) 7.321 11.815 ( 0.000 -0.000 7.321) 7.321 11.815 ( 0.000 -0.000 7.321) 7.321 12.003 ( 0.000 -0.000 -2.780) 2.780 12.003 ( 0.000 -0.000 2.780) 2.780 12.368 ( 0.000 -0.000 -6.033) 6.033 12.368 ( -0.000 0.000 6.033) 6.033 15.495 ( 0.000 0.000 -1.867) 1.867 15.495 ( -0.000 -0.000 -1.867) 1.867 15.495 ( 0.000 -0.000 1.867) 1.867 15.495 ( 0.000 0.000 1.867) 1.867 15.669 ( 0.000 0.000 -2.194) 2.194 15.669 ( 0.000 0.000 2.194) 2.194 19.308 ( 0.000 0.000 -3.833) 3.833 19.308 ( 0.000 0.000 -3.833) 3.833 19.308 ( 0.000 0.000 3.833) 3.833 19.308 ( 0.000 0.000 3.833) 3.833 19.404 ( 0.000 -0.000 -1.787) 1.787 19.404 ( 0.000 0.000 1.787) 1.787 20.632 ( 0.000 0.000 -3.455) 3.455 20.632 ( -0.000 0.000 -3.455) 3.455 20.632 ( 0.000 0.000 3.455) 3.455 20.632 ( 0.000 -0.000 3.455) 3.455 21.216 ( 0.000 0.000 -12.242) 12.242 21.216 ( 0.000 -0.000 -12.242) 12.242 21.216 ( 0.000 0.000 12.242) 12.242 21.216 ( 0.000 0.000 12.242) 12.242 21.276 ( 0.000 0.000 -7.160) 7.160 21.276 ( 0.000 0.000 7.160) 7.160 21.946 ( 0.000 0.000 -21.581) 21.581 21.946 ( 0.000 -0.000 21.581) 21.581 24.506 ( 0.000 0.000 -2.088) 2.088 24.506 ( 0.000 -0.000 -2.088) 2.088 24.506 ( 0.000 -0.000 2.088) 2.088 24.506 ( 0.000 0.000 2.088) 2.088 24.655 ( 0.000 0.000 -1.006) 1.006 24.655 ( 0.000 -0.000 1.006) 1.006 27.592 ( 0.000 -0.000 -0.384) 0.384 27.592 ( 0.000 -0.000 -0.384) 0.384 27.592 ( 0.000 -0.000 0.384) 0.384 27.592 ( -0.000 0.000 0.384) 0.384 27.750 ( 0.000 -0.000 -3.005) 3.005 27.750 ( 0.000 -0.000 3.005) 3.005 ======================= 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 1.56e-04 1.56e-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| 1.165 ( 1.165 0.673 -12.321) 12.394 1.165 ( 1.165 0.673 12.321) 12.394 1.222 ( 5.589 3.227 -13.139) 14.638 1.222 ( 5.589 3.227 13.139) 14.638 1.538 ( -1.398 -0.807 -1.721) 2.359 1.538 ( -1.398 -0.807 1.721) 2.359 1.561 ( 0.916 0.529 -0.860) 1.364 1.561 ( 0.916 0.529 0.860) 1.364 1.892 ( -0.260 -0.150 -2.696) 2.713 1.892 ( -0.260 -0.150 2.696) 2.713 1.919 ( -4.774 -2.756 -1.880) 5.824 1.919 ( -4.774 -2.756 1.880) 5.824 2.063 ( -0.343 -0.198 -4.054) 4.073 2.063 ( -0.343 -0.198 4.054) 4.073 2.078 ( -2.041 -1.178 -1.822) 2.979 2.078 ( -2.041 -1.178 1.822) 2.979 2.222 ( -2.280 -1.316 -1.678) 3.122 2.222 ( -2.280 -1.316 1.678) 3.122 2.237 ( 0.283 0.164 -4.249) 4.262 2.237 ( 0.283 0.164 4.249) 4.262 2.330 ( -3.248 -1.875 -0.834) 3.842 2.330 ( -3.248 -1.875 0.834) 3.842 2.377 ( 3.477 2.008 -12.813) 13.428 2.377 ( 3.477 2.008 12.813) 13.428 2.434 ( 1.343 0.775 -3.254) 3.604 2.434 ( 1.343 0.775 3.254) 3.604 2.517 ( 0.163 0.094 -1.419) 1.432 2.517 ( 0.163 0.094 1.419) 1.432 2.563 ( 2.045 1.181 -0.106) 2.364 2.563 ( 2.045 1.181 0.106) 2.364 2.648 ( 1.144 0.660 -1.712) 2.162 2.648 ( 1.144 0.660 1.712) 2.162 2.736 ( 4.571 2.639 -1.308) 5.437 2.736 ( 4.571 2.639 1.308) 5.437 2.771 ( 4.118 2.378 -1.594) 5.016 2.771 ( 4.118 2.378 1.594) 5.016 3.107 ( -0.963 -0.556 -0.276) 1.146 3.107 ( -0.963 -0.556 0.276) 1.146 3.117 ( -0.259 -0.150 -2.092) 2.113 3.117 ( -0.259 -0.150 2.092) 2.113 3.356 ( -3.750 -2.165 -0.363) 4.346 3.356 ( -3.750 -2.165 0.363) 4.346 3.588 ( -0.178 -0.103 -1.440) 1.455 3.588 ( -0.178 -0.103 1.440) 1.455 3.625 ( 1.808 1.044 -10.939) 11.136 3.625 ( 1.808 1.044 10.939) 11.136 3.654 ( 2.684 1.549 -0.653) 3.167 3.654 ( 2.684 1.549 0.653) 3.167 3.742 ( -3.019 -1.743 -2.312) 4.183 3.742 ( -3.019 -1.743 2.312) 4.183 3.772 ( -0.952 -0.550 -2.554) 2.781 3.772 ( -0.952 -0.550 2.554) 2.781 3.864 ( -1.121 -0.647 -1.335) 1.859 3.864 ( -1.121 -0.647 1.335) 1.859 4.276 ( 2.938 1.696 -1.321) 3.640 4.276 ( 2.938 1.696 1.321) 3.640 4.582 ( -2.075 -1.198 -2.229) 3.272 4.582 ( -2.075 -1.198 2.229) 3.272 4.599 ( -0.309 -0.178 -3.070) 3.091 4.599 ( -0.309 -0.178 3.070) 3.091 4.861 ( -1.370 -0.791 -3.512) 3.851 4.861 ( -1.370 -0.791 3.512) 3.851 4.877 ( -0.331 -0.191 -0.394) 0.549 4.877 ( -0.331 -0.191 0.394) 0.549 5.064 ( -4.641 -2.680 -6.160) 8.165 5.064 ( -4.641 -2.680 6.160) 8.165 5.341 ( -1.353 -0.781 -0.249) 1.582 5.341 ( -1.353 -0.781 0.249) 1.582 5.439 ( 5.155 2.976 -2.483) 6.449 5.439 ( 5.155 2.976 2.483) 6.449 5.874 ( -1.961 -1.132 -2.939) 3.710 5.874 ( -1.961 -1.132 2.939) 3.710 6.329 ( 1.318 0.761 -1.235) 1.960 6.329 ( 1.318 0.761 1.235) 1.960 6.333 ( 1.684 0.972 -1.000) 2.187 6.333 ( 1.684 0.972 1.000) 2.187 6.464 ( -0.921 -0.532 -0.189) 1.080 6.464 ( -0.921 -0.532 0.189) 1.080 9.760 ( 0.522 0.301 -1.104) 1.258 9.760 ( 0.522 0.301 1.104) 1.258 9.770 ( 1.550 0.895 -1.239) 2.177 9.770 ( 1.550 0.895 1.239) 2.177 9.954 ( 0.639 0.369 -3.124) 3.210 9.954 ( 0.639 0.369 3.124) 3.210 9.968 ( -1.109 -0.640 -1.291) 1.818 9.968 ( -1.109 -0.640 1.291) 1.818 9.976 ( -0.112 -0.065 -1.361) 1.367 9.976 ( -0.112 -0.065 1.361) 1.367 10.027 ( -2.003 -1.156 -3.557) 4.243 10.027 ( -2.003 -1.156 3.557) 4.243 10.806 ( -0.134 -0.077 -6.560) 6.562 10.806 ( -0.134 -0.077 6.560) 6.562 10.819 ( 0.568 0.328 -6.988) 7.018 10.819 ( 0.568 0.328 6.988) 7.018 10.938 ( -3.820 -2.205 -7.278) 8.510 10.938 ( -3.820 -2.205 7.278) 8.510 11.092 ( 0.356 0.205 -0.392) 0.568 11.092 ( 0.356 0.205 0.392) 0.568 11.251 ( 9.331 5.387 -0.511) 10.787 11.251 ( 9.331 5.387 0.511) 10.787 11.786 ( -2.370 -1.368 -6.676) 7.215 11.786 ( -2.370 -1.368 6.676) 7.215 11.838 ( 1.890 1.091 -6.950) 7.284 11.838 ( 1.890 1.091 6.950) 7.284 12.010 ( 0.540 0.312 -1.121) 1.283 12.010 ( 0.540 0.312 1.121) 1.283 12.326 ( -3.295 -1.903 -5.961) 7.072 12.326 ( -3.295 -1.903 5.961) 7.072 15.501 ( 0.419 0.242 -1.792) 1.856 15.501 ( 0.419 0.242 1.792) 1.856 15.508 ( 1.076 0.621 -1.734) 2.133 15.508 ( 1.076 0.621 1.734) 2.133 15.651 ( -1.414 -0.817 -1.929) 2.528 15.651 ( -1.414 -0.817 1.929) 2.528 19.274 ( -1.959 -1.131 -2.477) 3.355 19.274 ( -1.959 -1.131 2.477) 3.355 19.335 ( 1.880 1.086 -2.804) 3.546 19.335 ( 1.880 1.086 2.804) 3.546 19.421 ( 0.665 0.384 -1.002) 1.262 19.421 ( 0.665 0.384 1.002) 1.262 20.662 ( 1.924 1.111 -2.727) 3.517 20.662 ( 1.924 1.111 2.727) 3.517 20.697 ( 5.274 3.045 -1.604) 6.297 20.697 ( 5.274 3.045 1.604) 6.297 21.178 ( -3.096 -1.788 -9.351) 10.011 21.178 ( -3.096 -1.788 9.351) 10.011 21.188 ( -1.650 -0.953 -10.312) 10.486 21.188 ( -1.650 -0.953 10.312) 10.486 21.342 ( 4.550 2.627 -9.613) 10.955 21.342 ( 4.550 2.627 9.613) 10.955 21.884 ( -4.798 -2.770 -21.451) 22.155 21.884 ( -4.798 -2.770 21.451) 22.155 24.513 ( 0.485 0.280 -2.473) 2.536 24.513 ( 0.485 0.280 2.473) 2.536 24.518 ( 0.861 0.497 -1.778) 2.037 24.518 ( 0.861 0.497 1.778) 2.037 24.647 ( -0.607 -0.350 -0.162) 0.719 24.647 ( -0.607 -0.350 0.162) 0.719 27.595 ( 0.218 0.126 -0.417) 0.487 27.595 ( 0.218 0.126 0.417) 0.487 27.598 ( 0.569 0.329 -0.418) 0.779 27.598 ( 0.569 0.329 0.418) 0.779 27.725 ( -1.827 -1.055 -2.421) 3.211 27.725 ( -1.827 -1.055 2.421) 3.211 ======================= 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 1.56e-04 1.56e-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| 1.197 ( 1.073 0.619 -7.969) 8.065 1.197 ( 1.073 0.619 7.969) 8.065 1.383 ( 6.102 3.523 -7.393) 10.213 1.383 ( 6.102 3.523 7.393) 10.213 1.491 ( -1.910 -1.103 -0.551) 2.273 1.491 ( -1.910 -1.103 0.551) 2.273 1.604 ( 2.208 1.275 -2.305) 3.437 1.604 ( 2.208 1.275 2.305) 3.437 1.776 ( -5.359 -3.094 -3.659) 7.189 1.776 ( -5.359 -3.094 3.659) 7.189 1.807 ( -4.543 -2.623 -2.899) 5.993 1.807 ( -4.543 -2.623 2.899) 5.993 2.065 ( 0.919 0.530 -4.155) 4.288 2.065 ( 0.919 0.530 4.155) 4.288 2.092 ( 1.352 0.781 -3.201) 3.561 2.092 ( 1.352 0.781 3.201) 3.561 2.183 ( -0.618 -0.357 -1.672) 1.817 2.183 ( -0.618 -0.357 1.672) 1.817 2.230 ( -2.758 -1.592 -0.145) 3.188 2.230 ( -2.758 -1.592 0.145) 3.188 2.302 ( 1.729 0.998 -5.994) 6.317 2.302 ( 1.729 0.998 5.994) 6.317 2.411 ( -0.221 -0.127 -2.224) 2.239 2.411 ( -0.221 -0.127 2.224) 2.239 2.462 ( 0.019 0.011 -6.047) 6.048 2.462 ( 0.019 0.011 6.047) 6.048 2.573 ( 2.847 1.644 -4.763) 5.788 2.573 ( 2.847 1.644 4.763) 5.788 2.615 ( 3.573 2.063 -1.228) 4.305 2.615 ( 3.573 2.063 1.228) 4.305 2.674 ( 0.549 0.317 -2.215) 2.304 2.674 ( 0.549 0.317 2.215) 2.304 2.771 ( -1.195 -0.690 -2.237) 2.628 2.771 ( -1.195 -0.690 2.237) 2.628 2.861 ( 1.172 0.677 -1.396) 1.944 2.861 ( 1.172 0.677 1.396) 1.944 3.113 ( 1.808 1.044 -2.823) 3.511 3.113 ( 1.808 1.044 2.823) 3.511 3.139 ( 1.364 0.787 -1.771) 2.370 3.139 ( 1.364 0.787 1.771) 2.370 3.273 ( -2.465 -1.423 -1.417) 3.179 3.273 ( -2.465 -1.423 1.417) 3.179 3.568 ( -1.727 -0.997 -0.272) 2.013 3.568 ( -1.727 -0.997 0.272) 2.013 3.642 ( -0.627 -0.362 -5.225) 5.274 3.642 ( -0.627 -0.362 5.225) 5.274 3.660 ( -0.270 -0.156 -1.137) 1.179 3.660 ( -0.270 -0.156 1.137) 1.179 3.716 ( 0.371 0.214 -3.224) 3.252 3.716 ( 0.371 0.214 3.224) 3.252 3.739 ( -1.245 -0.719 -6.474) 6.632 3.739 ( -1.245 -0.719 6.474) 6.632 3.859 ( 0.487 0.281 -0.319) 0.647 3.859 ( 0.487 0.281 0.319) 0.647 4.379 ( 5.209 3.007 -3.827) 7.129 4.379 ( 5.209 3.007 3.827) 7.129 4.502 ( -4.397 -2.539 -6.627) 8.349 4.502 ( -4.397 -2.539 6.627) 8.349 4.593 ( -0.129 -0.074 -12.146) 12.147 4.593 ( -0.129 -0.074 12.146) 12.147 4.832 ( -0.881 -0.509 -6.259) 6.342 4.832 ( -0.881 -0.509 6.259) 6.342 4.879 ( 0.612 0.353 -1.571) 1.723 4.879 ( 0.612 0.353 1.571) 1.723 4.958 ( -3.183 -1.838 -4.104) 5.509 4.958 ( -3.183 -1.838 4.104) 5.509 5.310 ( -0.832 -0.480 -0.021) 0.961 5.310 ( -0.832 -0.480 0.021) 0.961 5.562 ( 3.930 2.269 -3.560) 5.767 5.562 ( 3.930 2.269 3.560) 5.767 5.812 ( -2.483 -1.434 -3.247) 4.332 5.812 ( -2.483 -1.434 3.247) 4.332 6.358 ( 0.775 0.447 -0.618) 1.087 6.358 ( 0.775 0.447 0.618) 1.087 6.379 ( 1.786 1.031 -0.067) 2.063 6.379 ( 1.786 1.031 0.067) 2.063 6.435 ( -1.338 -0.773 -0.262) 1.567 6.435 ( -1.338 -0.773 0.262) 1.567 9.770 ( 0.215 0.124 -1.083) 1.111 9.770 ( 0.215 0.124 1.083) 1.111 9.823 ( 2.585 1.492 -1.695) 3.433 9.823 ( 2.585 1.492 1.695) 3.433 9.910 ( -2.910 -1.680 -1.822) 3.822 9.910 ( -2.910 -1.680 1.822) 3.822 9.968 ( 0.061 0.035 -1.228) 1.230 9.968 ( 0.061 0.035 1.228) 1.230 9.981 ( 0.781 0.451 -1.395) 1.661 9.981 ( 0.781 0.451 1.395) 1.661 10.000 ( -0.593 -0.342 -1.383) 1.543 10.000 ( -0.593 -0.342 1.383) 1.543 10.805 ( 0.091 0.053 -5.565) 5.566 10.805 ( 0.091 0.053 5.565) 5.566 10.829 ( 0.295 0.170 -5.451) 5.462 10.829 ( 0.295 0.170 5.451) 5.462 10.863 ( -2.097 -1.211 -8.328) 8.673 10.863 ( -2.097 -1.211 8.328) 8.673 11.100 ( 0.236 0.136 -0.929) 0.968 11.100 ( 0.236 0.136 0.929) 0.968 11.467 ( 6.977 4.028 -0.975) 8.116 11.467 ( 6.977 4.028 0.975) 8.116 11.705 ( -3.734 -2.156 -4.332) 6.112 11.705 ( -3.734 -2.156 4.332) 6.112 11.894 ( 2.013 1.162 -7.993) 8.324 11.894 ( 2.013 1.162 7.993) 8.324 12.025 ( 0.571 0.330 -0.659) 0.932 12.025 ( 0.571 0.330 0.659) 0.932 12.235 ( -3.149 -1.818 -5.303) 6.430 12.235 ( -3.149 -1.818 5.303) 6.430 15.510 ( 0.229 0.132 -1.801) 1.820 15.510 ( 0.229 0.132 1.801) 1.820 15.542 ( 1.449 0.837 -1.711) 2.393 15.542 ( 1.449 0.837 1.711) 2.393 15.610 ( -1.618 -0.934 -1.469) 2.377 15.610 ( -1.618 -0.934 1.469) 2.377 19.237 ( -0.872 -0.503 -1.657) 1.939 19.237 ( -0.872 -0.503 1.657) 1.939 19.383 ( 1.796 1.037 -1.086) 2.341 19.383 ( 1.796 1.037 1.086) 2.341 19.419 ( -0.806 -0.465 -1.377) 1.662 19.419 ( -0.806 -0.465 1.377) 1.662 20.702 ( 1.017 0.587 -2.853) 3.085 20.702 ( 1.017 0.587 2.853) 3.085 20.869 ( 8.125 4.691 -2.771) 9.783 20.869 ( 8.125 4.691 2.771) 9.783 21.060 ( -6.519 -3.764 -7.768) 10.817 21.060 ( -6.519 -3.764 7.768) 10.817 21.154 ( -0.901 -0.520 -13.479) 13.520 21.154 ( -0.901 -0.520 13.479) 13.520 21.471 ( 5.091 2.939 -13.655) 14.866 21.471 ( 5.091 2.939 13.655) 14.866 21.745 ( -5.403 -3.120 -20.181) 21.123 21.745 ( -5.403 -3.120 20.181) 21.123 24.524 ( 0.275 0.159 -3.140) 3.156 24.524 ( 0.275 0.159 3.140) 3.156 24.540 ( 0.689 0.398 -1.108) 1.364 24.540 ( 0.689 0.398 1.108) 1.364 24.631 ( -0.539 -0.311 -1.431) 1.560 24.631 ( -0.539 -0.311 1.431) 1.560 27.600 ( 0.122 0.071 -0.483) 0.503 27.600 ( 0.122 0.071 0.483) 0.503 27.619 ( 1.014 0.585 -0.399) 1.236 27.619 ( 1.014 0.585 0.399) 1.236 27.677 ( -1.710 -0.987 -1.765) 2.648 27.677 ( -1.710 -0.987 1.765) 2.648 ======================= 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 1.56e-04 1.56e-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 ( 1.283 2.222 -9.523) 9.863 1.198 ( 1.283 2.222 9.523) 9.863 1.340 ( 4.197 7.269 -11.237) 14.026 1.340 ( 4.197 7.269 11.237) 14.026 1.521 ( -0.780 -1.351 -4.076) 4.365 1.521 ( -0.780 -1.351 4.076) 4.365 1.567 ( 0.465 0.805 -3.555) 3.675 1.567 ( 0.465 0.805 3.555) 3.675 1.804 ( -4.025 -6.972 -2.822) 8.531 1.804 ( -4.025 -6.972 2.822) 8.531 1.831 ( -3.541 -6.133 -4.848) 8.582 1.831 ( -3.541 -6.133 4.848) 8.582 2.071 ( 0.774 1.340 -4.357) 4.623 2.071 ( 0.774 1.340 4.357) 4.623 2.078 ( 0.986 1.709 -3.869) 4.343 2.078 ( 0.986 1.709 3.869) 4.343 2.213 ( -0.200 -0.346 -1.723) 1.768 2.213 ( -0.200 -0.346 1.723) 1.768 2.220 ( -1.053 -1.823 -1.837) 2.795 2.220 ( -1.053 -1.823 1.837) 2.795 2.323 ( 0.910 1.577 -3.575) 4.011 2.323 ( 0.910 1.577 3.575) 4.011 2.389 ( -0.970 -1.681 -3.389) 3.906 2.389 ( -0.970 -1.681 3.389) 3.906 2.466 ( 1.235 2.140 -8.001) 8.374 2.466 ( 1.235 2.140 8.002) 8.374 2.551 ( 1.514 2.623 -5.846) 6.584 2.551 ( 1.514 2.623 5.846) 6.584 2.563 ( 0.436 0.756 -1.499) 1.734 2.563 ( 0.436 0.756 1.499) 1.734 2.683 ( 1.001 1.734 -4.190) 4.644 2.683 ( 1.001 1.734 4.190) 4.644 2.802 ( 0.638 1.105 -1.275) 1.804 2.802 ( 0.638 1.105 1.275) 1.804 2.847 ( 2.584 4.476 -2.437) 5.714 2.847 ( 2.584 4.476 2.437) 5.714 3.112 ( 0.418 0.724 -4.510) 4.587 3.112 ( 0.418 0.724 4.510) 4.587 3.117 ( 0.800 1.386 -1.378) 2.111 3.117 ( 0.800 1.386 1.378) 2.111 3.290 ( -2.041 -3.535 -0.886) 4.177 3.290 ( -2.041 -3.535 0.886) 4.177 3.572 ( -0.485 -0.840 -2.186) 2.392 3.572 ( -0.485 -0.840 2.186) 2.392 3.645 ( -0.965 -1.672 -7.946) 8.177 3.645 ( -0.965 -1.672 7.946) 8.177 3.662 ( -1.054 -1.826 -6.238) 6.584 3.662 ( -1.054 -1.826 6.238) 6.584 3.706 ( 0.247 0.428 -1.474) 1.554 3.706 ( 0.247 0.428 1.474) 1.554 3.750 ( -0.507 -0.879 -5.331) 5.427 3.750 ( -0.507 -0.879 5.331) 5.427 3.861 ( 0.424 0.734 -2.116) 2.280 3.861 ( 0.424 0.734 2.116) 2.280 4.346 ( 2.831 4.903 -3.219) 6.512 4.346 ( 2.831 4.903 3.219) 6.512 4.552 ( -1.291 -2.236 -7.967) 8.375 4.552 ( -1.291 -2.236 7.967) 8.375 4.573 ( -0.967 -1.674 -8.646) 8.859 4.573 ( -0.967 -1.674 8.646) 8.859 4.837 ( -0.644 -1.115 -7.865) 7.970 4.837 ( -0.644 -1.115 7.865) 7.970 4.877 ( 0.169 0.292 -6.650) 6.658 4.877 ( 0.169 0.292 6.650) 6.658 4.982 ( -2.458 -4.258 -4.443) 6.627 4.982 ( -2.458 -4.258 4.443) 6.627 5.311 ( -0.914 -1.583 -2.612) 3.188 5.311 ( -0.914 -1.583 2.612) 3.188 5.542 ( 3.448 5.972 -3.956) 7.950 5.542 ( 3.448 5.972 3.956) 7.950 5.824 ( -2.061 -3.569 -3.249) 5.248 5.824 ( -2.061 -3.569 3.249) 5.248 6.357 ( 0.886 1.535 -2.170) 2.802 6.357 ( 0.886 1.535 2.170) 2.802 6.363 ( 0.975 1.689 -1.776) 2.638 6.363 ( 0.975 1.689 1.776) 2.638 6.444 ( -0.747 -1.294 -0.606) 1.613 6.444 ( -0.747 -1.294 0.606) 1.613 9.779 ( 0.599 1.037 -1.507) 1.925 9.779 ( 0.599 1.037 1.507) 1.925 9.796 ( 1.036 1.795 -1.618) 2.629 9.796 ( 1.036 1.795 1.618) 2.629 9.928 ( -1.744 -3.020 -2.077) 4.059 9.928 ( -1.744 -3.020 2.077) 4.059 9.964 ( 0.096 0.167 -3.131) 3.137 9.964 ( 0.096 0.167 3.131) 3.137 9.978 ( 0.340 0.589 -2.865) 2.945 9.978 ( 0.340 0.589 2.865) 2.945 10.007 ( -0.271 -0.469 -2.730) 2.783 10.007 ( -0.271 -0.469 2.730) 2.783 10.806 ( 0.114 0.198 -7.861) 7.864 10.806 ( 0.114 0.198 7.861) 7.864 10.825 ( 0.066 0.114 -8.162) 8.163 10.825 ( 0.066 0.114 8.162) 8.163 10.878 ( -1.660 -2.875 -8.516) 9.140 10.878 ( -1.660 -2.875 8.516) 9.140 11.101 ( 0.318 0.550 -0.944) 1.138 11.101 ( 0.318 0.550 0.944) 1.138 11.416 ( 5.019 8.693 -0.970) 10.084 11.416 ( 5.019 8.693 0.970) 10.084 11.729 ( -2.297 -3.978 -6.191) 7.709 11.729 ( -2.297 -3.978 6.191) 7.709 11.880 ( 1.445 2.503 -8.196) 8.690 11.880 ( 1.445 2.503 8.196) 8.690 12.027 ( 0.860 1.490 -0.794) 1.895 12.027 ( 0.860 1.490 0.794) 1.895 12.252 ( -2.736 -4.738 -5.490) 7.751 12.252 ( -2.736 -4.738 5.490) 7.751 15.511 ( 0.314 0.544 -2.151) 2.241 15.511 ( 0.314 0.544 2.151) 2.241 15.530 ( 0.826 1.431 -1.575) 2.284 15.530 ( 0.826 1.431 1.576) 2.284 15.620 ( -1.086 -1.882 -1.589) 2.692 15.620 ( -1.086 -1.882 1.589) 2.692 19.247 ( -0.635 -1.101 -2.942) 3.205 19.247 ( -0.635 -1.101 2.942) 3.205 19.366 ( 0.951 1.647 -3.465) 3.952 19.366 ( 0.951 1.647 3.465) 3.952 19.423 ( -0.278 -0.482 -1.702) 1.791 19.423 ( -0.278 -0.482 1.702) 1.791 20.736 ( 2.598 4.500 -5.055) 7.250 20.736 ( 2.598 4.500 5.055) 7.250 20.780 ( 3.151 5.458 -1.747) 6.540 20.780 ( 3.151 5.458 1.747) 6.540 21.102 ( -3.279 -5.679 -10.498) 12.378 21.102 ( -3.279 -5.679 10.498) 12.378 21.154 ( -1.015 -1.758 -14.594) 14.734 21.154 ( -1.015 -1.758 14.594) 14.734 21.440 ( 3.560 6.166 -12.619) 14.489 21.440 ( 3.560 6.166 12.619) 14.489 21.781 ( -3.707 -6.422 -20.634) 21.925 21.781 ( -3.707 -6.422 20.634) 21.925 24.525 ( 0.364 0.631 -2.788) 2.882 24.525 ( 0.364 0.631 2.788) 2.882 24.532 ( 0.435 0.753 -1.939) 2.125 24.532 ( 0.435 0.753 1.939) 2.125 24.634 ( -0.428 -0.742 -1.449) 1.683 24.634 ( -0.428 -0.742 1.449) 1.683 27.602 ( 0.271 0.469 -0.514) 0.746 27.602 ( 0.271 0.469 0.514) 0.746 27.608 ( 0.394 0.683 -0.543) 0.957 27.608 ( 0.394 0.683 0.543) 0.957 27.689 ( -1.169 -2.024 -1.860) 2.987 27.689 ( -1.169 -2.024 1.860) 2.987 ======================= 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 1.56e-04 1.56e-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| 1.232 ( -1.126 1.950 -6.958) 7.314 1.232 ( -1.126 1.950 6.958) 7.314 1.463 ( -1.631 2.824 -3.938) 5.113 1.463 ( -1.631 2.824 3.938) 5.113 1.482 ( -0.209 0.361 -6.401) 6.415 1.482 ( -0.209 0.361 6.401) 6.415 1.602 ( 0.775 -1.342 -6.332) 6.519 1.602 ( 0.775 -1.342 6.332) 6.519 1.692 ( 1.405 -2.433 -6.278) 6.878 1.692 ( 1.405 -2.433 6.278) 6.878 1.733 ( 2.136 -3.700 -4.892) 6.495 1.733 ( 2.136 -3.700 4.892) 6.495 2.097 ( -1.167 2.021 -2.232) 3.229 2.097 ( -1.167 2.021 2.232) 3.229 2.115 ( -0.573 0.993 -2.284) 2.556 2.115 ( -0.573 0.993 2.284) 2.556 2.173 ( 0.834 -1.445 -2.509) 3.014 2.173 ( 0.834 -1.445 2.509) 3.014 2.209 ( 0.003 -0.006 -2.159) 2.159 2.209 ( 0.003 -0.006 2.159) 2.159 2.341 ( -1.350 2.339 -3.932) 4.770 2.341 ( -1.350 2.339 3.932) 4.770 2.386 ( 1.069 -1.852 -1.999) 2.927 2.386 ( 1.069 -1.852 1.999) 2.927 2.473 ( -0.577 0.999 -9.937) 10.004 2.473 ( -0.577 0.999 9.937) 10.004 2.578 ( 0.320 -0.554 -2.073) 2.170 2.578 ( 0.320 -0.554 2.073) 2.170 2.590 ( 1.400 -2.425 -0.054) 2.801 2.590 ( 1.400 -2.425 0.054) 2.801 2.727 ( -0.987 1.709 -2.912) 3.518 2.727 ( -0.987 1.709 2.913) 3.518 2.805 ( -2.145 3.715 -7.824) 8.923 2.805 ( -2.145 3.715 7.824) 8.923 2.877 ( 0.049 -0.085 -4.864) 4.865 2.877 ( 0.049 -0.085 4.864) 4.865 3.136 ( -0.497 0.860 -2.480) 2.671 3.136 ( -0.497 0.860 2.480) 2.671 3.152 ( -0.248 0.429 -3.827) 3.859 3.152 ( -0.248 0.429 3.827) 3.859 3.237 ( 0.882 -1.528 -3.974) 4.348 3.237 ( 0.882 -1.528 3.974) 4.348 3.557 ( -0.186 0.322 -2.768) 2.793 3.557 ( -0.186 0.322 2.768) 2.793 3.612 ( 1.014 -1.757 -3.608) 4.139 3.612 ( 1.014 -1.757 3.608) 4.139 3.622 ( 1.333 -2.308 -4.541) 5.266 3.622 ( 1.333 -2.308 4.541) 5.266 3.728 ( -0.382 0.662 -4.153) 4.223 3.728 ( -0.382 0.662 4.153) 4.223 3.738 ( -0.166 0.287 -6.573) 6.581 3.738 ( -0.166 0.287 6.573) 6.581 3.875 ( -0.420 0.727 -2.886) 3.005 3.875 ( -0.420 0.727 2.886) 3.005 4.463 ( -0.811 1.405 -10.776) 10.898 4.463 ( -0.811 1.405 10.776) 10.898 4.465 ( -1.318 2.283 -5.595) 6.185 4.465 ( -1.318 2.283 5.595) 6.185 4.557 ( 1.887 -3.269 -11.198) 11.817 4.557 ( 1.887 -3.269 11.198) 11.817 4.824 ( 0.096 -0.167 -8.679) 8.681 4.824 ( 0.096 -0.167 8.679) 8.681 4.889 ( -0.310 0.536 -6.597) 6.626 4.889 ( -0.310 0.536 6.597) 6.626 4.922 ( 0.738 -1.278 -5.663) 5.852 4.922 ( 0.738 -1.278 5.663) 5.852 5.292 ( 0.462 -0.800 -3.002) 3.141 5.292 ( 0.462 -0.800 3.002) 3.141 5.636 ( -2.308 3.998 -4.102) 6.176 5.636 ( -2.308 3.998 4.102) 6.176 5.758 ( 1.928 -3.339 -3.725) 5.361 5.758 ( 1.928 -3.339 3.725) 5.361 6.375 ( -0.576 0.997 -1.120) 1.606 6.375 ( -0.576 0.997 1.120) 1.606 6.393 ( 0.072 -0.125 -1.217) 1.225 6.393 ( 0.072 -0.125 1.217) 1.225 6.420 ( 0.196 -0.339 -2.458) 2.489 6.420 ( 0.196 -0.339 2.458) 2.489 9.789 ( -0.837 1.449 -1.464) 2.223 9.789 ( -0.837 1.449 1.464) 2.223 9.841 ( 0.168 -0.291 -1.780) 1.812 9.841 ( 0.168 -0.291 1.780) 1.812 9.870 ( 0.757 -1.310 -1.899) 2.428 9.870 ( 0.757 -1.310 1.899) 2.428 9.964 ( 0.128 -0.221 -3.175) 3.186 9.964 ( 0.128 -0.221 3.175) 3.186 9.992 ( -0.175 0.303 -2.497) 2.521 9.992 ( -0.175 0.303 2.497) 2.521 9.998 ( -0.084 0.146 -2.185) 2.192 9.998 ( -0.084 0.146 2.185) 2.192 10.812 ( -0.353 0.612 -5.823) 5.866 10.812 ( -0.353 0.612 5.823) 5.866 10.829 ( 0.131 -0.227 -5.413) 5.419 10.829 ( 0.131 -0.227 5.413) 5.419 10.838 ( 0.517 -0.896 -8.533) 8.595 10.838 ( 0.517 -0.896 8.533) 8.595 11.108 ( -0.231 0.401 -1.298) 1.378 11.108 ( -0.231 0.401 1.298) 1.378 11.548 ( -1.730 2.996 -3.103) 4.647 11.548 ( -1.730 2.996 3.103) 4.647 11.650 ( 1.458 -2.526 -4.548) 5.403 11.650 ( 1.458 -2.526 4.548) 5.403 11.913 ( -0.225 0.391 -9.519) 9.530 11.913 ( -0.225 0.391 9.519) 9.530 12.063 ( -1.778 3.079 -1.909) 4.035 12.063 ( -1.778 3.079 1.909) 4.035 12.174 ( 2.024 -3.505 -4.419) 5.992 12.174 ( 2.024 -3.505 4.419) 5.992 15.518 ( -0.234 0.405 -2.364) 2.410 15.518 ( -0.234 0.405 2.364) 2.410 15.558 ( -0.325 0.563 -1.507) 1.641 15.558 ( -0.325 0.563 1.507) 1.641 15.587 ( 0.540 -0.936 -1.279) 1.674 15.587 ( 0.540 -0.936 1.279) 1.674 19.235 ( -0.099 0.171 -3.075) 3.081 19.235 ( -0.099 0.171 3.075) 3.081 19.394 ( 0.036 -0.062 -2.863) 2.863 19.394 ( 0.036 -0.062 2.863) 2.863 19.406 ( 0.210 -0.364 -2.983) 3.012 19.406 ( 0.210 -0.364 2.983) 3.012 20.782 ( -3.620 6.270 -4.373) 8.458 20.782 ( -3.620 6.270 4.373) 8.458 20.945 ( 0.709 -1.227 -8.794) 8.907 20.945 ( 0.709 -1.227 8.794) 8.907 20.945 ( 1.963 -3.401 -5.032) 6.383 20.945 ( 1.963 -3.401 5.032) 6.383 21.131 ( 0.649 -1.124 -16.287) 16.338 21.131 ( 0.649 -1.124 16.287) 16.338 21.548 ( -2.048 3.548 -15.807) 16.329 21.548 ( -2.048 3.548 15.807) 16.329 21.670 ( 1.927 -3.338 -18.799) 19.190 21.670 ( 1.927 -3.338 18.799) 19.190 24.532 ( -0.304 0.527 -2.831) 2.895 24.532 ( -0.304 0.527 2.831) 2.895 24.542 ( 0.102 -0.176 -1.634) 1.646 24.542 ( 0.102 -0.176 1.634) 1.646 24.624 ( 0.125 -0.217 -2.656) 2.668 24.624 ( 0.125 -0.217 2.656) 2.668 27.608 ( -0.372 0.645 -0.473) 0.882 27.608 ( -0.372 0.645 0.473) 0.882 27.623 ( 0.210 -0.364 -0.341) 0.541 27.623 ( 0.210 -0.364 0.341) 0.541 27.659 ( 0.264 -0.456 -1.911) 1.982 27.659 ( 0.264 -0.456 1.911) 1.982 =================== 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 10.0 116.639 116.639 86.778 -0.000 0.000 -0.000 3/21600 20.0 15.777 15.777 14.779 -0.000 0.000 -0.000 3/21600 30.0 6.478 6.478 6.892 -0.000 0.000 -0.000 3/21600 40.0 3.874 3.874 4.447 -0.000 0.000 -0.000 3/21600 50.0 2.736 2.736 3.310 -0.000 0.000 -0.000 3/21600 60.0 2.115 2.115 2.658 -0.000 0.000 -0.000 3/21600 70.0 1.727 1.727 2.235 -0.000 0.000 -0.000 3/21600 80.0 1.463 1.463 1.937 -0.000 0.000 -0.000 3/21600 90.0 1.272 1.272 1.715 -0.000 0.000 -0.000 3/21600 100.0 1.127 1.127 1.544 -0.000 0.000 -0.000 3/21600 110.0 1.013 1.013 1.408 -0.000 0.000 -0.000 3/21600 120.0 0.922 0.922 1.297 -0.000 0.000 -0.000 3/21600 130.0 0.846 0.846 1.204 -0.000 0.000 -0.000 3/21600 140.0 0.783 0.783 1.126 -0.000 0.000 -0.000 3/21600 150.0 0.729 0.729 1.059 -0.000 0.000 -0.000 3/21600 160.0 0.683 0.683 1.001 -0.000 0.000 -0.000 3/21600 170.0 0.642 0.642 0.951 -0.000 0.000 -0.000 3/21600 180.0 0.606 0.606 0.906 -0.000 0.000 -0.000 3/21600 190.0 0.575 0.575 0.866 -0.000 0.000 -0.000 3/21600 200.0 0.546 0.546 0.830 -0.000 0.000 -0.000 3/21600 210.0 0.521 0.521 0.798 -0.000 0.000 -0.000 3/21600 220.0 0.498 0.498 0.768 -0.000 0.000 -0.000 3/21600 230.0 0.476 0.476 0.741 -0.000 0.000 -0.000 3/21600 240.0 0.457 0.457 0.716 -0.000 0.000 -0.000 3/21600 250.0 0.439 0.439 0.693 -0.000 0.000 -0.000 3/21600 260.0 0.423 0.423 0.671 -0.000 0.000 -0.000 3/21600 270.0 0.408 0.408 0.652 -0.000 0.000 -0.000 3/21600 280.0 0.394 0.394 0.633 -0.000 0.000 -0.000 3/21600 290.0 0.381 0.381 0.615 -0.000 0.000 -0.000 3/21600 300.0 0.369 0.369 0.599 -0.000 0.000 -0.000 3/21600 310.0 0.357 0.357 0.583 -0.000 0.000 -0.000 3/21600 320.0 0.347 0.347 0.568 -0.000 0.000 -0.000 3/21600 330.0 0.336 0.336 0.554 -0.000 0.000 -0.000 3/21600 340.0 0.327 0.327 0.541 -0.000 0.000 -0.000 3/21600 350.0 0.318 0.318 0.528 -0.000 0.000 -0.000 3/21600 360.0 0.309 0.309 0.516 -0.000 0.000 -0.000 3/21600 370.0 0.301 0.301 0.504 -0.000 0.000 -0.000 3/21600 380.0 0.294 0.294 0.493 -0.000 0.000 -0.000 3/21600 390.0 0.287 0.287 0.483 -0.000 0.000 -0.000 3/21600 400.0 0.280 0.280 0.473 -0.000 0.000 -0.000 3/21600 410.0 0.273 0.273 0.463 -0.000 0.000 -0.000 3/21600 420.0 0.267 0.267 0.454 -0.000 0.000 -0.000 3/21600 430.0 0.261 0.261 0.445 -0.000 0.000 -0.000 3/21600 440.0 0.255 0.255 0.436 -0.000 0.000 -0.000 3/21600 450.0 0.250 0.250 0.428 -0.000 0.000 -0.000 3/21600 460.0 0.245 0.245 0.420 -0.000 0.000 -0.000 3/21600 470.0 0.239 0.239 0.412 -0.000 0.000 -0.000 3/21600 480.0 0.235 0.235 0.404 -0.000 0.000 -0.000 3/21600 490.0 0.230 0.230 0.397 -0.000 0.000 -0.000 3/21600 500.0 0.226 0.226 0.390 -0.000 0.000 -0.000 3/21600 510.0 0.221 0.221 0.384 -0.000 0.000 -0.000 3/21600 520.0 0.217 0.217 0.377 -0.000 0.000 -0.000 3/21600 530.0 0.213 0.213 0.371 -0.000 0.000 -0.000 3/21600 540.0 0.209 0.209 0.365 -0.000 0.000 -0.000 3/21600 550.0 0.206 0.206 0.359 -0.000 0.000 -0.000 3/21600 560.0 0.202 0.202 0.353 -0.000 0.000 -0.000 3/21600 570.0 0.199 0.199 0.347 -0.000 0.000 -0.000 3/21600 580.0 0.195 0.195 0.342 -0.000 0.000 -0.000 3/21600 590.0 0.192 0.192 0.337 -0.000 0.000 -0.000 3/21600 600.0 0.189 0.189 0.332 -0.000 0.000 -0.000 3/21600 610.0 0.186 0.186 0.327 -0.000 0.000 -0.000 3/21600 620.0 0.183 0.183 0.322 -0.000 0.000 -0.000 3/21600 630.0 0.180 0.180 0.317 -0.000 0.000 -0.000 3/21600 640.0 0.178 0.178 0.313 -0.000 0.000 -0.000 3/21600 650.0 0.175 0.175 0.309 -0.000 0.000 -0.000 3/21600 660.0 0.172 0.172 0.304 -0.000 0.000 -0.000 3/21600 670.0 0.170 0.170 0.300 -0.000 0.000 -0.000 3/21600 680.0 0.167 0.167 0.296 -0.000 0.000 -0.000 3/21600 690.0 0.165 0.165 0.292 -0.000 0.000 -0.000 3/21600 700.0 0.163 0.163 0.288 -0.000 0.000 -0.000 3/21600 710.0 0.161 0.161 0.285 -0.000 0.000 -0.000 3/21600 720.0 0.158 0.158 0.281 -0.000 0.000 -0.000 3/21600 730.0 0.156 0.156 0.277 -0.000 0.000 -0.000 3/21600 740.0 0.154 0.154 0.274 -0.000 0.000 -0.000 3/21600 750.0 0.152 0.152 0.270 -0.000 0.000 -0.000 3/21600 760.0 0.150 0.150 0.267 -0.000 0.000 -0.000 3/21600 770.0 0.148 0.148 0.264 -0.000 0.000 -0.000 3/21600 780.0 0.146 0.146 0.261 -0.000 0.000 -0.000 3/21600 790.0 0.145 0.145 0.258 -0.000 0.000 -0.000 3/21600 800.0 0.143 0.143 0.255 -0.000 0.000 -0.000 3/21600 810.0 0.141 0.141 0.252 -0.000 0.000 -0.000 3/21600 820.0 0.139 0.139 0.249 -0.000 0.000 -0.000 3/21600 830.0 0.138 0.138 0.246 -0.000 0.000 -0.000 3/21600 840.0 0.136 0.136 0.243 -0.000 0.000 -0.000 3/21600 850.0 0.135 0.135 0.241 -0.000 0.000 -0.000 3/21600 860.0 0.133 0.133 0.238 -0.000 0.000 -0.000 3/21600 870.0 0.132 0.132 0.235 -0.000 0.000 -0.000 3/21600 880.0 0.130 0.130 0.233 -0.000 0.000 -0.000 3/21600 890.0 0.129 0.129 0.230 -0.000 0.000 -0.000 3/21600 900.0 0.127 0.127 0.228 -0.000 0.000 -0.000 3/21600 910.0 0.126 0.126 0.226 -0.000 0.000 -0.000 3/21600 920.0 0.125 0.125 0.223 -0.000 0.000 -0.000 3/21600 930.0 0.123 0.123 0.221 -0.000 0.000 -0.000 3/21600 940.0 0.122 0.122 0.219 -0.000 0.000 -0.000 3/21600 950.0 0.121 0.121 0.217 -0.000 0.000 -0.000 3/21600 960.0 0.119 0.119 0.214 -0.000 0.000 -0.000 3/21600 970.0 0.118 0.118 0.212 -0.000 0.000 -0.000 3/21600 980.0 0.117 0.117 0.210 -0.000 0.000 -0.000 3/21600 990.0 0.116 0.116 0.208 -0.000 0.000 -0.000 3/21600 1000.0 0.115 0.115 0.206 -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 12:55:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|