----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:00:19]------------------------- 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: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.922856190184336 0.000000000000000 0.000000000000000 b 0.000000000000000 13.076609960000001 0.000000000000000 c -4.683600587384118 0.000000000000000 11.696055989195866 Atomic positions (fractional): *1 Ba 0.20145837102253 0.75700130471619 0.52455959777248 137.327 *2 Ba 0.79530474013710 0.55671337572224 0.55180420451563 137.327 3 Ba 0.79854162897747 0.24299869528381 0.47544040222752 137.327 *4 Ba 0.60696463746446 0.04544071172431 0.71239115135601 137.327 5 Ba 0.79530474013710 0.94328662427776 0.05180420451563 137.327 6 Ba 0.20145837102253 0.74299869528381 0.02455959777248 137.327 7 Ba 0.20469525986289 0.05671337572224 0.94819579548437 137.327 8 Ba 0.39303536253554 0.95455928827569 0.28760884864399 137.327 9 Ba 0.60696463746446 0.45455928827569 0.21239115135601 137.327 10 Ba 0.79854162897747 0.25700130471619 0.97544040222752 137.327 11 Ba 0.39303536253554 0.54544071172431 0.78760884864399 137.327 12 Ba 0.20469525986289 0.44328662427776 0.44819579548437 137.327 *13 Sb 0.93567140541506 0.02119632961808 0.36383781863400 121.760 14 Sb 0.06432859458494 0.52119632961808 0.13616218136600 121.760 *15 Sb 0.27515541673411 0.33450213332695 0.94385224332273 121.760 *16 Sb 0.35201204059629 0.65872331019491 0.31222650972199 121.760 17 Sb 0.06432859458494 0.97880367038192 0.63616218136600 121.760 18 Sb 0.72484458326589 0.83450213332695 0.55614775667727 121.760 19 Sb 0.64798795940371 0.34127668980509 0.68777349027801 121.760 *20 Sb 0.28345304070378 0.23335428667537 0.22956535102931 121.760 21 Sb 0.64798795940371 0.15872331019491 0.18777349027801 121.760 22 Sb 0.72484458326589 0.66549786667305 0.05614775667727 121.760 23 Sb 0.28345304070378 0.26664571332463 0.72956535102931 121.760 24 Sb 0.27515541673411 0.16549786667305 0.44385224332273 121.760 25 Sb 0.93567140541506 0.47880367038192 0.86383781863400 121.760 26 Sb 0.71654695929622 0.73335428667537 0.27043464897069 121.760 27 Sb 0.71654695929622 0.76664571332463 0.77043464897069 121.760 28 Sb 0.35201204059629 0.84127668980509 0.81222650972199 121.760 *29 O 0.82808811684266 0.07949106181926 0.91537845847302 15.999 30 O 0.17191188315735 0.92050893818074 0.08462154152698 15.999 31 O 0.17191188315735 0.57949106181926 0.58462154152698 15.999 32 O 0.82808811684266 0.42050893818074 0.41537845847302 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.922856190184336 0.000000000000000 0.000000000000000 b 0.000000000000000 13.076609960000001 0.000000000000000 c -4.683600587384118 0.000000000000000 11.696055989195866 Atomic positions (fractional): *1 Ba 0.20145837102253 0.75700130471619 0.52455959777248 137.327 > 1 *2 Ba 0.79530474013710 0.55671337572224 0.55180420451563 137.327 > 2 3 Ba 0.79854162897747 0.24299869528381 0.47544040222752 137.327 > 3 *4 Ba 0.60696463746446 0.04544071172431 0.71239115135601 137.327 > 4 5 Ba 0.79530474013710 0.94328662427776 0.05180420451563 137.327 > 5 6 Ba 0.20145837102253 0.74299869528381 0.02455959777248 137.327 > 6 7 Ba 0.20469525986289 0.05671337572224 0.94819579548437 137.327 > 7 8 Ba 0.39303536253554 0.95455928827569 0.28760884864399 137.327 > 8 9 Ba 0.60696463746446 0.45455928827569 0.21239115135601 137.327 > 9 10 Ba 0.79854162897747 0.25700130471619 0.97544040222752 137.327 > 10 11 Ba 0.39303536253554 0.54544071172431 0.78760884864399 137.327 > 11 12 Ba 0.20469525986289 0.44328662427776 0.44819579548437 137.327 > 12 *13 Sb 0.93567140541506 0.02119632961808 0.36383781863400 121.760 > 13 14 Sb 0.06432859458494 0.52119632961808 0.13616218136600 121.760 > 14 *15 Sb 0.27515541673411 0.33450213332695 0.94385224332273 121.760 > 15 *16 Sb 0.35201204059629 0.65872331019491 0.31222650972199 121.760 > 16 17 Sb 0.06432859458494 0.97880367038192 0.63616218136600 121.760 > 17 18 Sb 0.72484458326589 0.83450213332695 0.55614775667727 121.760 > 18 19 Sb 0.64798795940371 0.34127668980509 0.68777349027801 121.760 > 19 *20 Sb 0.28345304070378 0.23335428667537 0.22956535102931 121.760 > 20 21 Sb 0.64798795940371 0.15872331019491 0.18777349027801 121.760 > 21 22 Sb 0.72484458326589 0.66549786667305 0.05614775667727 121.760 > 22 23 Sb 0.28345304070378 0.26664571332463 0.72956535102931 121.760 > 23 24 Sb 0.27515541673411 0.16549786667305 0.44385224332273 121.760 > 24 25 Sb 0.93567140541506 0.47880367038192 0.86383781863400 121.760 > 25 26 Sb 0.71654695929622 0.73335428667537 0.27043464897069 121.760 > 26 27 Sb 0.71654695929622 0.76664571332463 0.77043464897069 121.760 > 27 28 Sb 0.35201204059629 0.84127668980509 0.81222650972199 121.760 > 28 *29 O 0.82808811684266 0.07949106181926 0.91537845847302 15.999 > 29 30 O 0.17191188315735 0.92050893818074 0.08462154152698 15.999 > 30 31 O 0.17191188315735 0.57949106181926 0.58462154152698 15.999 > 31 32 O 0.82808811684266 0.42050893818074 0.41537845847302 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.845712380368672 0.000000000000000 0.000000000000000 b 0.000000000000000 13.076609960000001 0.000000000000000 c -9.367201174768237 0.000000000000000 23.392111978391732 Atomic positions (fractional): *1 Ba 0.10072918551127 0.75700130471619 0.26227979888624 137.327 > 1 2 Ba 0.60072918551127 0.75700130471619 0.26227979888624 137.327 > 1 3 Ba 0.10072918551127 0.75700130471619 0.76227979888624 137.327 > 1 4 Ba 0.60072918551127 0.75700130471619 0.76227979888624 137.327 > 1 *5 Ba 0.39765237006855 0.55671337572224 0.27590210225782 137.327 > 2 6 Ba 0.89765237006855 0.55671337572224 0.27590210225782 137.327 > 2 7 Ba 0.39765237006855 0.55671337572224 0.77590210225782 137.327 > 2 8 Ba 0.89765237006855 0.55671337572224 0.77590210225782 137.327 > 2 9 Ba 0.39927081448873 0.24299869528381 0.23772020111376 137.327 > 3 10 Ba 0.89927081448873 0.24299869528381 0.23772020111376 137.327 > 3 11 Ba 0.39927081448873 0.24299869528381 0.73772020111376 137.327 > 3 12 Ba 0.89927081448873 0.24299869528381 0.73772020111376 137.327 > 3 *13 Ba 0.30348231873223 0.04544071172431 0.35619557567801 137.327 > 4 14 Ba 0.80348231873223 0.04544071172431 0.35619557567801 137.327 > 4 15 Ba 0.30348231873223 0.04544071172431 0.85619557567801 137.327 > 4 16 Ba 0.80348231873223 0.04544071172431 0.85619557567801 137.327 > 4 17 Ba 0.39765237006855 0.94328662427776 0.02590210225782 137.327 > 5 18 Ba 0.89765237006855 0.94328662427776 0.02590210225782 137.327 > 5 19 Ba 0.39765237006855 0.94328662427776 0.52590210225782 137.327 > 5 20 Ba 0.89765237006855 0.94328662427776 0.52590210225782 137.327 > 5 21 Ba 0.10072918551127 0.74299869528381 0.01227979888624 137.327 > 6 22 Ba 0.60072918551127 0.74299869528381 0.01227979888624 137.327 > 6 23 Ba 0.10072918551127 0.74299869528381 0.51227979888624 137.327 > 6 24 Ba 0.60072918551127 0.74299869528381 0.51227979888624 137.327 > 6 25 Ba 0.10234762993145 0.05671337572224 0.47409789774218 137.327 > 7 26 Ba 0.60234762993145 0.05671337572224 0.47409789774218 137.327 > 7 27 Ba 0.10234762993145 0.05671337572224 0.97409789774218 137.327 > 7 28 Ba 0.60234762993145 0.05671337572224 0.97409789774218 137.327 > 7 29 Ba 0.19651768126777 0.95455928827569 0.14380442432199 137.327 > 8 30 Ba 0.69651768126777 0.95455928827569 0.14380442432199 137.327 > 8 31 Ba 0.19651768126777 0.95455928827569 0.64380442432199 137.327 > 8 32 Ba 0.69651768126777 0.95455928827569 0.64380442432199 137.327 > 8 33 Ba 0.30348231873223 0.45455928827569 0.10619557567801 137.327 > 9 34 Ba 0.80348231873223 0.45455928827569 0.10619557567801 137.327 > 9 35 Ba 0.30348231873223 0.45455928827569 0.60619557567801 137.327 > 9 36 Ba 0.80348231873223 0.45455928827569 0.60619557567801 137.327 > 9 37 Ba 0.39927081448873 0.25700130471619 0.48772020111376 137.327 > 10 38 Ba 0.89927081448873 0.25700130471619 0.48772020111376 137.327 > 10 39 Ba 0.39927081448873 0.25700130471619 0.98772020111376 137.327 > 10 40 Ba 0.89927081448873 0.25700130471619 0.98772020111376 137.327 > 10 41 Ba 0.19651768126777 0.54544071172431 0.39380442432199 137.327 > 11 42 Ba 0.69651768126777 0.54544071172431 0.39380442432199 137.327 > 11 43 Ba 0.19651768126777 0.54544071172431 0.89380442432199 137.327 > 11 44 Ba 0.69651768126777 0.54544071172431 0.89380442432199 137.327 > 11 45 Ba 0.10234762993145 0.44328662427776 0.22409789774218 137.327 > 12 46 Ba 0.60234762993145 0.44328662427776 0.22409789774218 137.327 > 12 47 Ba 0.10234762993145 0.44328662427776 0.72409789774218 137.327 > 12 48 Ba 0.60234762993145 0.44328662427776 0.72409789774218 137.327 > 12 *49 Sb 0.46783570270753 0.02119632961808 0.18191890931700 121.760 > 13 50 Sb 0.96783570270753 0.02119632961808 0.18191890931700 121.760 > 13 51 Sb 0.46783570270753 0.02119632961808 0.68191890931700 121.760 > 13 52 Sb 0.96783570270753 0.02119632961808 0.68191890931700 121.760 > 13 53 Sb 0.03216429729247 0.52119632961808 0.06808109068300 121.760 > 14 54 Sb 0.53216429729247 0.52119632961808 0.06808109068300 121.760 > 14 55 Sb 0.03216429729247 0.52119632961808 0.56808109068300 121.760 > 14 56 Sb 0.53216429729247 0.52119632961808 0.56808109068300 121.760 > 14 *57 Sb 0.13757770836706 0.33450213332695 0.47192612166136 121.760 > 15 58 Sb 0.63757770836706 0.33450213332695 0.47192612166136 121.760 > 15 59 Sb 0.13757770836706 0.33450213332695 0.97192612166136 121.760 > 15 60 Sb 0.63757770836706 0.33450213332695 0.97192612166136 121.760 > 15 *61 Sb 0.17600602029814 0.65872331019491 0.15611325486099 121.760 > 16 62 Sb 0.67600602029814 0.65872331019491 0.15611325486099 121.760 > 16 63 Sb 0.17600602029814 0.65872331019491 0.65611325486099 121.760 > 16 64 Sb 0.67600602029814 0.65872331019491 0.65611325486099 121.760 > 16 65 Sb 0.03216429729247 0.97880367038192 0.31808109068300 121.760 > 17 66 Sb 0.53216429729247 0.97880367038192 0.31808109068300 121.760 > 17 67 Sb 0.03216429729247 0.97880367038192 0.81808109068300 121.760 > 17 68 Sb 0.53216429729247 0.97880367038192 0.81808109068300 121.760 > 17 69 Sb 0.36242229163294 0.83450213332695 0.27807387833864 121.760 > 18 70 Sb 0.86242229163294 0.83450213332695 0.27807387833864 121.760 > 18 71 Sb 0.36242229163294 0.83450213332695 0.77807387833864 121.760 > 18 72 Sb 0.86242229163294 0.83450213332695 0.77807387833864 121.760 > 18 73 Sb 0.32399397970186 0.34127668980509 0.34388674513901 121.760 > 19 74 Sb 0.82399397970186 0.34127668980509 0.34388674513901 121.760 > 19 75 Sb 0.32399397970186 0.34127668980509 0.84388674513901 121.760 > 19 76 Sb 0.82399397970186 0.34127668980509 0.84388674513901 121.760 > 19 *77 Sb 0.14172652035189 0.23335428667537 0.11478267551465 121.760 > 20 78 Sb 0.64172652035189 0.23335428667537 0.11478267551465 121.760 > 20 79 Sb 0.14172652035189 0.23335428667537 0.61478267551466 121.760 > 20 80 Sb 0.64172652035189 0.23335428667537 0.61478267551466 121.760 > 20 81 Sb 0.32399397970186 0.15872331019491 0.09388674513901 121.760 > 21 82 Sb 0.82399397970186 0.15872331019491 0.09388674513901 121.760 > 21 83 Sb 0.32399397970186 0.15872331019491 0.59388674513901 121.760 > 21 84 Sb 0.82399397970186 0.15872331019491 0.59388674513901 121.760 > 21 85 Sb 0.36242229163294 0.66549786667305 0.02807387833864 121.760 > 22 86 Sb 0.86242229163294 0.66549786667305 0.02807387833864 121.760 > 22 87 Sb 0.36242229163294 0.66549786667305 0.52807387833864 121.760 > 22 88 Sb 0.86242229163294 0.66549786667305 0.52807387833864 121.760 > 22 89 Sb 0.14172652035189 0.26664571332463 0.36478267551465 121.760 > 23 90 Sb 0.64172652035189 0.26664571332463 0.36478267551465 121.760 > 23 91 Sb 0.14172652035189 0.26664571332463 0.86478267551466 121.760 > 23 92 Sb 0.64172652035189 0.26664571332463 0.86478267551466 121.760 > 23 93 Sb 0.13757770836706 0.16549786667305 0.22192612166136 121.760 > 24 94 Sb 0.63757770836706 0.16549786667305 0.22192612166136 121.760 > 24 95 Sb 0.13757770836706 0.16549786667305 0.72192612166136 121.760 > 24 96 Sb 0.63757770836706 0.16549786667305 0.72192612166136 121.760 > 24 97 Sb 0.46783570270753 0.47880367038192 0.43191890931700 121.760 > 25 98 Sb 0.96783570270753 0.47880367038192 0.43191890931700 121.760 > 25 99 Sb 0.46783570270753 0.47880367038192 0.93191890931700 121.760 > 25 100 Sb 0.96783570270753 0.47880367038192 0.93191890931700 121.760 > 25 101 Sb 0.35827347964811 0.73335428667537 0.13521732448534 121.760 > 26 102 Sb 0.85827347964811 0.73335428667537 0.13521732448534 121.760 > 26 103 Sb 0.35827347964811 0.73335428667537 0.63521732448534 121.760 > 26 104 Sb 0.85827347964811 0.73335428667537 0.63521732448534 121.760 > 26 105 Sb 0.35827347964811 0.76664571332463 0.38521732448535 121.760 > 27 106 Sb 0.85827347964811 0.76664571332463 0.38521732448535 121.760 > 27 107 Sb 0.35827347964811 0.76664571332463 0.88521732448534 121.760 > 27 108 Sb 0.85827347964811 0.76664571332463 0.88521732448534 121.760 > 27 109 Sb 0.17600602029814 0.84127668980509 0.40611325486099 121.760 > 28 110 Sb 0.67600602029814 0.84127668980509 0.40611325486099 121.760 > 28 111 Sb 0.17600602029814 0.84127668980509 0.90611325486099 121.760 > 28 112 Sb 0.67600602029814 0.84127668980509 0.90611325486099 121.760 > 28 *113 O 0.41404405842133 0.07949106181926 0.45768922923651 15.999 > 29 114 O 0.91404405842133 0.07949106181926 0.45768922923651 15.999 > 29 115 O 0.41404405842133 0.07949106181926 0.95768922923651 15.999 > 29 116 O 0.91404405842133 0.07949106181926 0.95768922923651 15.999 > 29 117 O 0.08595594157867 0.92050893818074 0.04231077076349 15.999 > 30 118 O 0.58595594157867 0.92050893818074 0.04231077076349 15.999 > 30 119 O 0.08595594157867 0.92050893818074 0.54231077076349 15.999 > 30 120 O 0.58595594157867 0.92050893818074 0.54231077076349 15.999 > 30 121 O 0.08595594157867 0.57949106181926 0.29231077076349 15.999 > 31 122 O 0.58595594157867 0.57949106181926 0.29231077076349 15.999 > 31 123 O 0.08595594157867 0.57949106181926 0.79231077076349 15.999 > 31 124 O 0.58595594157867 0.57949106181926 0.79231077076349 15.999 > 31 125 O 0.41404405842133 0.42050893818074 0.20768922923651 15.999 > 32 126 O 0.91404405842133 0.42050893818074 0.20768922923651 15.999 > 32 127 O 0.41404405842133 0.42050893818074 0.70768922923651 15.999 > 32 128 O 0.91404405842133 0.42050893818074 0.70768922923651 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.8627545 0.0000000 2.4339879 0.0000000 18.8608486 0.0000000 2.4339868 0.0000000 20.6446370 -------------------------- Born effective charges -------------------------- 1 Ba 2.7148623 -0.6490165 0.2537524 0.1856141 2.8849845 -0.1366074 0.2682128 -0.2753341 2.2432194 2 Ba 2.6356584 0.1802021 -0.1524816 -0.0306789 2.6007836 0.3138042 0.2010062 -0.6658161 2.8188366 3 Ba 2.7148623 -0.6490165 0.2537524 0.1856141 2.8849845 -0.1366074 0.2682128 -0.2753341 2.2432194 4 Ba 2.3456098 -0.2420038 0.2276581 0.2505929 2.3150265 0.1340588 0.9632299 1.2092144 2.6916370 5 Ba 2.6356584 -0.1802021 -0.1524816 0.0306789 2.6007836 -0.3138042 0.2010062 0.6658161 2.8188366 6 Ba 2.7148623 0.6490165 0.2537524 -0.1856141 2.8849845 0.1366074 0.2682128 0.2753341 2.2432194 7 Ba 2.6356584 -0.1802021 -0.1524816 0.0306789 2.6007836 -0.3138042 0.2010062 0.6658161 2.8188366 8 Ba 2.3456098 -0.2420038 0.2276581 0.2505929 2.3150265 0.1340588 0.9632299 1.2092144 2.6916370 9 Ba 2.3456098 0.2420038 0.2276581 -0.2505929 2.3150265 -0.1340588 0.9632299 -1.2092144 2.6916370 10 Ba 2.7148623 0.6490165 0.2537524 -0.1856141 2.8849845 0.1366074 0.2682128 0.2753341 2.2432194 11 Ba 2.3456098 0.2420038 0.2276581 -0.2505929 2.3150265 -0.1340588 0.9632299 -1.2092144 2.6916370 12 Ba 2.6356584 0.1802021 -0.1524816 -0.0306789 2.6007836 0.3138042 0.2010062 -0.6658161 2.8188366 13 Sb -1.6096579 0.1007820 1.1015538 -0.4584361 -0.6941522 -1.0509291 0.0661030 -0.5422431 1.0360948 14 Sb -1.6096579 -0.1007820 1.1015538 0.4584361 -0.6941522 1.0509291 0.0661030 0.5422431 1.0360948 15 Sb -1.1999585 -0.1466010 0.3250118 -0.4194017 -0.5344206 0.3088665 -0.4971072 -0.6026910 -1.1862851 16 Sb -1.4555031 -0.9074191 -0.0777435 -0.3895117 -2.6243350 -1.1668239 -0.2238191 -1.2673065 -3.1329348 17 Sb -1.6096579 0.1007820 1.1015538 -0.4584361 -0.6941522 -1.0509291 0.0661030 -0.5422431 1.0360948 18 Sb -1.1999585 0.1466010 0.3250118 0.4194017 -0.5344206 -0.3088665 -0.4971072 0.6026910 -1.1862851 19 Sb -1.4555031 -0.9074191 -0.0777435 -0.3895117 -2.6243350 -1.1668239 -0.2238191 -1.2673065 -3.1329348 20 Sb -0.4821679 -0.4083110 -1.2334430 -0.1179259 -0.7305466 0.5633499 -0.2695670 -0.9593535 -1.0223162 21 Sb -1.4555031 0.9074191 -0.0777435 0.3895117 -2.6243350 1.1668239 -0.2238191 1.2673065 -3.1329348 22 Sb -1.1999585 -0.1466010 0.3250118 -0.4194017 -0.5344206 0.3088665 -0.4971072 -0.6026910 -1.1862851 23 Sb -0.4821679 0.4083110 -1.2334430 0.1179259 -0.7305466 -0.5633499 -0.2695670 0.9593535 -1.0223162 24 Sb -1.1999585 0.1466010 0.3250118 0.4194017 -0.5344206 -0.3088665 -0.4971072 0.6026910 -1.1862851 25 Sb -1.6096579 -0.1007820 1.1015538 0.4584361 -0.6941522 1.0509291 0.0661030 0.5422431 1.0360948 26 Sb -0.4821679 0.4083110 -1.2334430 0.1179259 -0.7305466 -0.5633499 -0.2695670 0.9593535 -1.0223162 27 Sb -0.4821679 -0.4083110 -1.2334430 -0.1179259 -0.7305466 0.5633499 -0.2695670 -0.9593535 -1.0223162 28 Sb -1.4555031 0.9074191 -0.0777435 0.3895117 -2.6243350 1.1668239 -0.2238191 1.2673065 -3.1329348 29 O -2.9488432 0.0925586 -0.4443080 0.0973862 -3.2173402 -0.1599632 -0.5080585 -0.6637102 -3.4482517 30 O -2.9488432 0.0925586 -0.4443080 0.0973862 -3.2173402 -0.1599632 -0.5080585 -0.6637102 -3.4482517 31 O -2.9488432 -0.0925586 -0.4443080 -0.0973862 -3.2173402 0.1599632 -0.5080585 0.6637102 -3.4482517 32 O -2.9488432 -0.0925586 -0.4443080 -0.0973862 -3.2173402 0.1599632 -0.5080585 0.6637102 -3.4482517 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 239 eigenvectors found. (2) Block: 524 / 524 (2) 265 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4681), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (1024, 1009), data: False |-- (1024, 11), data: (1024, 26) @ (26, 11) |-- (524, 513), data: False |-- (524, 9), data: (524, 20) @ (20, 9) |-- (274, 265), data: True |-- (250, 239), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 260), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 260), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 1.428 Solver_block: 200 / 960 - Time: 1.267 Solver_block: 300 / 960 - Time: 1.266 Solver_block: 400 / 960 - Time: 1.269 Solver_block: 500 / 960 - Time: 1.268 Solver_block: 600 / 960 - Time: 1.266 Solver_block: 700 / 960 - Time: 1.266 Solver_block: 800 / 960 - Time: 1.263 Solver_block: 900 / 960 - Time: 1.266 Solver_block: 960 / 960 - Time: 0.867 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 12.753 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 239 eigenvectors found. (2) Block: 524 / 524 (2) 265 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4681), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (1024, 1009), data: False |-- (1024, 11), data: (1024, 26) @ (26, 11) |-- (524, 513), data: False |-- (524, 9), data: (524, 20) @ (20, 9) |-- (274, 265), data: True |-- (250, 239), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 260), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 260), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:01:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:01:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.922856190184336 0.000000000000000 0.000000000000000 b 0.000000000000000 13.076609960000001 0.000000000000000 c -4.683600587384118 0.000000000000000 11.696055989195866 Atomic positions (fractional): 1 Ba 0.20145837102253 0.75700130471619 0.52455959777248 137.327 2 Ba 0.79530474013710 0.55671337572224 0.55180420451563 137.327 3 Ba 0.79854162897747 0.24299869528381 0.47544040222752 137.327 4 Ba 0.60696463746446 0.04544071172431 0.71239115135601 137.327 5 Ba 0.79530474013710 0.94328662427776 0.05180420451563 137.327 6 Ba 0.20145837102253 0.74299869528381 0.02455959777248 137.327 7 Ba 0.20469525986289 0.05671337572224 0.94819579548437 137.327 8 Ba 0.39303536253554 0.95455928827569 0.28760884864399 137.327 9 Ba 0.60696463746446 0.45455928827569 0.21239115135601 137.327 10 Ba 0.79854162897747 0.25700130471619 0.97544040222752 137.327 11 Ba 0.39303536253554 0.54544071172431 0.78760884864399 137.327 12 Ba 0.20469525986289 0.44328662427776 0.44819579548437 137.327 13 Sb 0.93567140541506 0.02119632961808 0.36383781863400 121.760 14 Sb 0.06432859458494 0.52119632961808 0.13616218136600 121.760 15 Sb 0.27515541673411 0.33450213332695 0.94385224332273 121.760 16 Sb 0.35201204059629 0.65872331019491 0.31222650972199 121.760 17 Sb 0.06432859458494 0.97880367038192 0.63616218136600 121.760 18 Sb 0.72484458326589 0.83450213332695 0.55614775667727 121.760 19 Sb 0.64798795940371 0.34127668980509 0.68777349027801 121.760 20 Sb 0.28345304070378 0.23335428667537 0.22956535102931 121.760 21 Sb 0.64798795940371 0.15872331019491 0.18777349027801 121.760 22 Sb 0.72484458326589 0.66549786667305 0.05614775667727 121.760 23 Sb 0.28345304070378 0.26664571332463 0.72956535102931 121.760 24 Sb 0.27515541673411 0.16549786667305 0.44385224332273 121.760 25 Sb 0.93567140541506 0.47880367038192 0.86383781863400 121.760 26 Sb 0.71654695929622 0.73335428667537 0.27043464897069 121.760 27 Sb 0.71654695929622 0.76664571332463 0.77043464897069 121.760 28 Sb 0.35201204059629 0.84127668980509 0.81222650972199 121.760 29 O 0.82808811684266 0.07949106181926 0.91537845847302 15.999 30 O 0.17191188315735 0.92050893818074 0.08462154152698 15.999 31 O 0.17191188315735 0.57949106181926 0.58462154152698 15.999 32 O 0.82808811684266 0.42050893818074 0.41537845847302 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.845712380368672 0.000000000000000 0.000000000000000 b 0.000000000000000 13.076609960000001 0.000000000000000 c -9.367201174768237 0.000000000000000 23.392111978391732 Atomic positions (fractional): 1 Ba 0.10072918551127 0.75700130471619 0.26227979888624 137.327 > 1 2 Ba 0.60072918551127 0.75700130471619 0.26227979888624 137.327 > 1 3 Ba 0.10072918551127 0.75700130471619 0.76227979888624 137.327 > 1 4 Ba 0.60072918551127 0.75700130471619 0.76227979888624 137.327 > 1 5 Ba 0.39765237006855 0.55671337572224 0.27590210225782 137.327 > 5 6 Ba 0.89765237006855 0.55671337572224 0.27590210225782 137.327 > 5 7 Ba 0.39765237006855 0.55671337572224 0.77590210225782 137.327 > 5 8 Ba 0.89765237006855 0.55671337572224 0.77590210225782 137.327 > 5 9 Ba 0.39927081448873 0.24299869528381 0.23772020111376 137.327 > 9 10 Ba 0.89927081448873 0.24299869528381 0.23772020111376 137.327 > 9 11 Ba 0.39927081448873 0.24299869528381 0.73772020111376 137.327 > 9 12 Ba 0.89927081448873 0.24299869528381 0.73772020111376 137.327 > 9 13 Ba 0.30348231873223 0.04544071172431 0.35619557567801 137.327 > 13 14 Ba 0.80348231873223 0.04544071172431 0.35619557567801 137.327 > 13 15 Ba 0.30348231873223 0.04544071172431 0.85619557567801 137.327 > 13 16 Ba 0.80348231873223 0.04544071172431 0.85619557567801 137.327 > 13 17 Ba 0.39765237006855 0.94328662427776 0.02590210225782 137.327 > 17 18 Ba 0.89765237006855 0.94328662427776 0.02590210225782 137.327 > 17 19 Ba 0.39765237006855 0.94328662427776 0.52590210225782 137.327 > 17 20 Ba 0.89765237006855 0.94328662427776 0.52590210225782 137.327 > 17 21 Ba 0.10072918551127 0.74299869528381 0.01227979888624 137.327 > 21 22 Ba 0.60072918551127 0.74299869528381 0.01227979888624 137.327 > 21 23 Ba 0.10072918551127 0.74299869528381 0.51227979888624 137.327 > 21 24 Ba 0.60072918551127 0.74299869528381 0.51227979888624 137.327 > 21 25 Ba 0.10234762993145 0.05671337572224 0.47409789774218 137.327 > 25 26 Ba 0.60234762993145 0.05671337572224 0.47409789774218 137.327 > 25 27 Ba 0.10234762993145 0.05671337572224 0.97409789774218 137.327 > 25 28 Ba 0.60234762993145 0.05671337572224 0.97409789774218 137.327 > 25 29 Ba 0.19651768126777 0.95455928827569 0.14380442432199 137.327 > 29 30 Ba 0.69651768126777 0.95455928827569 0.14380442432199 137.327 > 29 31 Ba 0.19651768126777 0.95455928827569 0.64380442432199 137.327 > 29 32 Ba 0.69651768126777 0.95455928827569 0.64380442432199 137.327 > 29 33 Ba 0.30348231873223 0.45455928827569 0.10619557567801 137.327 > 33 34 Ba 0.80348231873223 0.45455928827569 0.10619557567801 137.327 > 33 35 Ba 0.30348231873223 0.45455928827569 0.60619557567801 137.327 > 33 36 Ba 0.80348231873223 0.45455928827569 0.60619557567801 137.327 > 33 37 Ba 0.39927081448873 0.25700130471619 0.48772020111376 137.327 > 37 38 Ba 0.89927081448873 0.25700130471619 0.48772020111376 137.327 > 37 39 Ba 0.39927081448873 0.25700130471619 0.98772020111376 137.327 > 37 40 Ba 0.89927081448873 0.25700130471619 0.98772020111376 137.327 > 37 41 Ba 0.19651768126777 0.54544071172431 0.39380442432199 137.327 > 41 42 Ba 0.69651768126777 0.54544071172431 0.39380442432199 137.327 > 41 43 Ba 0.19651768126777 0.54544071172431 0.89380442432199 137.327 > 41 44 Ba 0.69651768126777 0.54544071172431 0.89380442432199 137.327 > 41 45 Ba 0.10234762993145 0.44328662427776 0.22409789774218 137.327 > 45 46 Ba 0.60234762993145 0.44328662427776 0.22409789774218 137.327 > 45 47 Ba 0.10234762993145 0.44328662427776 0.72409789774218 137.327 > 45 48 Ba 0.60234762993145 0.44328662427776 0.72409789774218 137.327 > 45 49 Sb 0.46783570270753 0.02119632961808 0.18191890931700 121.760 > 49 50 Sb 0.96783570270753 0.02119632961808 0.18191890931700 121.760 > 49 51 Sb 0.46783570270753 0.02119632961808 0.68191890931700 121.760 > 49 52 Sb 0.96783570270753 0.02119632961808 0.68191890931700 121.760 > 49 53 Sb 0.03216429729247 0.52119632961808 0.06808109068300 121.760 > 53 54 Sb 0.53216429729247 0.52119632961808 0.06808109068300 121.760 > 53 55 Sb 0.03216429729247 0.52119632961808 0.56808109068300 121.760 > 53 56 Sb 0.53216429729247 0.52119632961808 0.56808109068300 121.760 > 53 57 Sb 0.13757770836706 0.33450213332695 0.47192612166136 121.760 > 57 58 Sb 0.63757770836706 0.33450213332695 0.47192612166136 121.760 > 57 59 Sb 0.13757770836706 0.33450213332695 0.97192612166136 121.760 > 57 60 Sb 0.63757770836706 0.33450213332695 0.97192612166136 121.760 > 57 61 Sb 0.17600602029814 0.65872331019491 0.15611325486099 121.760 > 61 62 Sb 0.67600602029814 0.65872331019491 0.15611325486099 121.760 > 61 63 Sb 0.17600602029814 0.65872331019491 0.65611325486099 121.760 > 61 64 Sb 0.67600602029814 0.65872331019491 0.65611325486099 121.760 > 61 65 Sb 0.03216429729247 0.97880367038192 0.31808109068300 121.760 > 65 66 Sb 0.53216429729247 0.97880367038192 0.31808109068300 121.760 > 65 67 Sb 0.03216429729247 0.97880367038192 0.81808109068300 121.760 > 65 68 Sb 0.53216429729247 0.97880367038192 0.81808109068300 121.760 > 65 69 Sb 0.36242229163294 0.83450213332695 0.27807387833864 121.760 > 69 70 Sb 0.86242229163294 0.83450213332695 0.27807387833864 121.760 > 69 71 Sb 0.36242229163294 0.83450213332695 0.77807387833864 121.760 > 69 72 Sb 0.86242229163294 0.83450213332695 0.77807387833864 121.760 > 69 73 Sb 0.32399397970186 0.34127668980509 0.34388674513901 121.760 > 73 74 Sb 0.82399397970186 0.34127668980509 0.34388674513901 121.760 > 73 75 Sb 0.32399397970186 0.34127668980509 0.84388674513901 121.760 > 73 76 Sb 0.82399397970186 0.34127668980509 0.84388674513901 121.760 > 73 77 Sb 0.14172652035189 0.23335428667537 0.11478267551465 121.760 > 77 78 Sb 0.64172652035189 0.23335428667537 0.11478267551465 121.760 > 77 79 Sb 0.14172652035189 0.23335428667537 0.61478267551466 121.760 > 77 80 Sb 0.64172652035189 0.23335428667537 0.61478267551466 121.760 > 77 81 Sb 0.32399397970186 0.15872331019491 0.09388674513901 121.760 > 81 82 Sb 0.82399397970186 0.15872331019491 0.09388674513901 121.760 > 81 83 Sb 0.32399397970186 0.15872331019491 0.59388674513901 121.760 > 81 84 Sb 0.82399397970186 0.15872331019491 0.59388674513901 121.760 > 81 85 Sb 0.36242229163294 0.66549786667305 0.02807387833864 121.760 > 85 86 Sb 0.86242229163294 0.66549786667305 0.02807387833864 121.760 > 85 87 Sb 0.36242229163294 0.66549786667305 0.52807387833864 121.760 > 85 88 Sb 0.86242229163294 0.66549786667305 0.52807387833864 121.760 > 85 89 Sb 0.14172652035189 0.26664571332463 0.36478267551465 121.760 > 89 90 Sb 0.64172652035189 0.26664571332463 0.36478267551465 121.760 > 89 91 Sb 0.14172652035189 0.26664571332463 0.86478267551466 121.760 > 89 92 Sb 0.64172652035189 0.26664571332463 0.86478267551466 121.760 > 89 93 Sb 0.13757770836706 0.16549786667305 0.22192612166136 121.760 > 93 94 Sb 0.63757770836706 0.16549786667305 0.22192612166136 121.760 > 93 95 Sb 0.13757770836706 0.16549786667305 0.72192612166136 121.760 > 93 96 Sb 0.63757770836706 0.16549786667305 0.72192612166136 121.760 > 93 97 Sb 0.46783570270753 0.47880367038192 0.43191890931700 121.760 > 97 98 Sb 0.96783570270753 0.47880367038192 0.43191890931700 121.760 > 97 99 Sb 0.46783570270753 0.47880367038192 0.93191890931700 121.760 > 97 100 Sb 0.96783570270753 0.47880367038192 0.93191890931700 121.760 > 97 101 Sb 0.35827347964811 0.73335428667537 0.13521732448534 121.760 > 101 102 Sb 0.85827347964811 0.73335428667537 0.13521732448534 121.760 > 101 103 Sb 0.35827347964811 0.73335428667537 0.63521732448534 121.760 > 101 104 Sb 0.85827347964811 0.73335428667537 0.63521732448534 121.760 > 101 105 Sb 0.35827347964811 0.76664571332463 0.38521732448535 121.760 > 105 106 Sb 0.85827347964811 0.76664571332463 0.38521732448535 121.760 > 105 107 Sb 0.35827347964811 0.76664571332463 0.88521732448534 121.760 > 105 108 Sb 0.85827347964811 0.76664571332463 0.88521732448534 121.760 > 105 109 Sb 0.17600602029814 0.84127668980509 0.40611325486099 121.760 > 109 110 Sb 0.67600602029814 0.84127668980509 0.40611325486099 121.760 > 109 111 Sb 0.17600602029814 0.84127668980509 0.90611325486099 121.760 > 109 112 Sb 0.67600602029814 0.84127668980509 0.90611325486099 121.760 > 109 113 O 0.41404405842133 0.07949106181926 0.45768922923651 15.999 > 113 114 O 0.91404405842133 0.07949106181926 0.45768922923651 15.999 > 113 115 O 0.41404405842133 0.07949106181926 0.95768922923651 15.999 > 113 116 O 0.91404405842133 0.07949106181926 0.95768922923651 15.999 > 113 117 O 0.08595594157867 0.92050893818074 0.04231077076349 15.999 > 117 118 O 0.58595594157867 0.92050893818074 0.04231077076349 15.999 > 117 119 O 0.08595594157867 0.92050893818074 0.54231077076349 15.999 > 117 120 O 0.58595594157867 0.92050893818074 0.54231077076349 15.999 > 117 121 O 0.08595594157867 0.57949106181926 0.29231077076349 15.999 > 121 122 O 0.58595594157867 0.57949106181926 0.29231077076349 15.999 > 121 123 O 0.08595594157867 0.57949106181926 0.79231077076349 15.999 > 121 124 O 0.58595594157867 0.57949106181926 0.79231077076349 15.999 > 121 125 O 0.41404405842133 0.42050893818074 0.20768922923651 15.999 > 125 126 O 0.91404405842133 0.42050893818074 0.20768922923651 15.999 > 125 127 O 0.41404405842133 0.42050893818074 0.70768922923651 15.999 > 125 128 O 0.91404405842133 0.42050893818074 0.70768922923651 15.999 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.8627545 0.0000000 2.4339879 0.0000000 18.8608486 0.0000000 2.4339868 0.0000000 20.6446370 -------------------------- Born effective charges -------------------------- 1 Ba 2.7148623 -0.6490165 0.2537524 0.1856141 2.8849845 -0.1366074 0.2682128 -0.2753341 2.2432194 2 Ba 2.6356584 0.1802021 -0.1524816 -0.0306789 2.6007836 0.3138042 0.2010062 -0.6658161 2.8188366 3 Ba 2.7148623 -0.6490165 0.2537524 0.1856141 2.8849845 -0.1366074 0.2682128 -0.2753341 2.2432194 4 Ba 2.3456098 -0.2420038 0.2276581 0.2505929 2.3150265 0.1340588 0.9632299 1.2092144 2.6916370 5 Ba 2.6356584 -0.1802021 -0.1524816 0.0306789 2.6007836 -0.3138042 0.2010062 0.6658161 2.8188366 6 Ba 2.7148623 0.6490165 0.2537524 -0.1856141 2.8849845 0.1366074 0.2682128 0.2753341 2.2432194 7 Ba 2.6356584 -0.1802021 -0.1524816 0.0306789 2.6007836 -0.3138042 0.2010062 0.6658161 2.8188366 8 Ba 2.3456098 -0.2420038 0.2276581 0.2505929 2.3150265 0.1340588 0.9632299 1.2092144 2.6916370 9 Ba 2.3456098 0.2420038 0.2276581 -0.2505929 2.3150265 -0.1340588 0.9632299 -1.2092144 2.6916370 10 Ba 2.7148623 0.6490165 0.2537524 -0.1856141 2.8849845 0.1366074 0.2682128 0.2753341 2.2432194 11 Ba 2.3456098 0.2420038 0.2276581 -0.2505929 2.3150265 -0.1340588 0.9632299 -1.2092144 2.6916370 12 Ba 2.6356584 0.1802021 -0.1524816 -0.0306789 2.6007836 0.3138042 0.2010062 -0.6658161 2.8188366 13 Sb -1.6096579 0.1007820 1.1015538 -0.4584361 -0.6941522 -1.0509291 0.0661030 -0.5422431 1.0360948 14 Sb -1.6096579 -0.1007820 1.1015538 0.4584361 -0.6941522 1.0509291 0.0661030 0.5422431 1.0360948 15 Sb -1.1999585 -0.1466010 0.3250118 -0.4194017 -0.5344206 0.3088665 -0.4971072 -0.6026910 -1.1862851 16 Sb -1.4555031 -0.9074191 -0.0777435 -0.3895117 -2.6243350 -1.1668239 -0.2238191 -1.2673065 -3.1329348 17 Sb -1.6096579 0.1007820 1.1015538 -0.4584361 -0.6941522 -1.0509291 0.0661030 -0.5422431 1.0360948 18 Sb -1.1999585 0.1466010 0.3250118 0.4194017 -0.5344206 -0.3088665 -0.4971072 0.6026910 -1.1862851 19 Sb -1.4555031 -0.9074191 -0.0777435 -0.3895117 -2.6243350 -1.1668239 -0.2238191 -1.2673065 -3.1329348 20 Sb -0.4821679 -0.4083110 -1.2334430 -0.1179259 -0.7305466 0.5633499 -0.2695670 -0.9593535 -1.0223162 21 Sb -1.4555031 0.9074191 -0.0777435 0.3895117 -2.6243350 1.1668239 -0.2238191 1.2673065 -3.1329348 22 Sb -1.1999585 -0.1466010 0.3250118 -0.4194017 -0.5344206 0.3088665 -0.4971072 -0.6026910 -1.1862851 23 Sb -0.4821679 0.4083110 -1.2334430 0.1179259 -0.7305466 -0.5633499 -0.2695670 0.9593535 -1.0223162 24 Sb -1.1999585 0.1466010 0.3250118 0.4194017 -0.5344206 -0.3088665 -0.4971072 0.6026910 -1.1862851 25 Sb -1.6096579 -0.1007820 1.1015538 0.4584361 -0.6941522 1.0509291 0.0661030 0.5422431 1.0360948 26 Sb -0.4821679 0.4083110 -1.2334430 0.1179259 -0.7305466 -0.5633499 -0.2695670 0.9593535 -1.0223162 27 Sb -0.4821679 -0.4083110 -1.2334430 -0.1179259 -0.7305466 0.5633499 -0.2695670 -0.9593535 -1.0223162 28 Sb -1.4555031 0.9074191 -0.0777435 0.3895117 -2.6243350 1.1668239 -0.2238191 1.2673065 -3.1329348 29 O -2.9488432 0.0925586 -0.4443080 0.0973862 -3.2173402 -0.1599632 -0.5080585 -0.6637102 -3.4482517 30 O -2.9488432 0.0925586 -0.4443080 0.0973862 -3.2173402 -0.1599632 -0.5080585 -0.6637102 -3.4482517 31 O -2.9488432 -0.0925586 -0.4443080 -0.0973862 -3.2173402 0.1599632 -0.5080585 0.6637102 -3.4482517 32 O -2.9488432 -0.0925586 -0.4443080 -0.0973862 -3.2173402 0.1599632 -0.5080585 0.6637102 -3.4482517 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (zx) 0.00000002 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:02:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:02:05]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.922856190184336 0.000000000000000 0.000000000000000 b 0.000000000000000 13.076609960000001 0.000000000000000 c -4.683600587384118 0.000000000000000 11.696055989195866 Atomic positions (fractional): 1 Ba 0.20145837102253 0.75700130471619 0.52455959777248 137.327 2 Ba 0.79530474013710 0.55671337572224 0.55180420451563 137.327 3 Ba 0.79854162897747 0.24299869528381 0.47544040222752 137.327 4 Ba 0.60696463746446 0.04544071172431 0.71239115135601 137.327 5 Ba 0.79530474013710 0.94328662427776 0.05180420451563 137.327 6 Ba 0.20145837102253 0.74299869528381 0.02455959777248 137.327 7 Ba 0.20469525986289 0.05671337572224 0.94819579548437 137.327 8 Ba 0.39303536253554 0.95455928827569 0.28760884864399 137.327 9 Ba 0.60696463746446 0.45455928827569 0.21239115135601 137.327 10 Ba 0.79854162897747 0.25700130471619 0.97544040222752 137.327 11 Ba 0.39303536253554 0.54544071172431 0.78760884864399 137.327 12 Ba 0.20469525986289 0.44328662427776 0.44819579548437 137.327 13 Sb 0.93567140541506 0.02119632961808 0.36383781863400 121.760 14 Sb 0.06432859458494 0.52119632961808 0.13616218136600 121.760 15 Sb 0.27515541673411 0.33450213332695 0.94385224332273 121.760 16 Sb 0.35201204059629 0.65872331019491 0.31222650972199 121.760 17 Sb 0.06432859458494 0.97880367038192 0.63616218136600 121.760 18 Sb 0.72484458326589 0.83450213332695 0.55614775667727 121.760 19 Sb 0.64798795940371 0.34127668980509 0.68777349027801 121.760 20 Sb 0.28345304070378 0.23335428667537 0.22956535102931 121.760 21 Sb 0.64798795940371 0.15872331019491 0.18777349027801 121.760 22 Sb 0.72484458326589 0.66549786667305 0.05614775667727 121.760 23 Sb 0.28345304070378 0.26664571332463 0.72956535102931 121.760 24 Sb 0.27515541673411 0.16549786667305 0.44385224332273 121.760 25 Sb 0.93567140541506 0.47880367038192 0.86383781863400 121.760 26 Sb 0.71654695929622 0.73335428667537 0.27043464897069 121.760 27 Sb 0.71654695929622 0.76664571332463 0.77043464897069 121.760 28 Sb 0.35201204059629 0.84127668980509 0.81222650972199 121.760 29 O 0.82808811684266 0.07949106181926 0.91537845847302 15.999 30 O 0.17191188315735 0.92050893818074 0.08462154152698 15.999 31 O 0.17191188315735 0.57949106181926 0.58462154152698 15.999 32 O 0.82808811684266 0.42050893818074 0.41537845847302 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.845712380368672 0.000000000000000 0.000000000000000 b 0.000000000000000 13.076609960000001 0.000000000000000 c -9.367201174768237 0.000000000000000 23.392111978391732 Atomic positions (fractional): 1 Ba 0.10072918551127 0.75700130471619 0.26227979888624 137.327 > 1 2 Ba 0.60072918551127 0.75700130471619 0.26227979888624 137.327 > 1 3 Ba 0.10072918551127 0.75700130471619 0.76227979888624 137.327 > 1 4 Ba 0.60072918551127 0.75700130471619 0.76227979888624 137.327 > 1 5 Ba 0.39765237006855 0.55671337572224 0.27590210225782 137.327 > 5 6 Ba 0.89765237006855 0.55671337572224 0.27590210225782 137.327 > 5 7 Ba 0.39765237006855 0.55671337572224 0.77590210225782 137.327 > 5 8 Ba 0.89765237006855 0.55671337572224 0.77590210225782 137.327 > 5 9 Ba 0.39927081448873 0.24299869528381 0.23772020111376 137.327 > 9 10 Ba 0.89927081448873 0.24299869528381 0.23772020111376 137.327 > 9 11 Ba 0.39927081448873 0.24299869528381 0.73772020111376 137.327 > 9 12 Ba 0.89927081448873 0.24299869528381 0.73772020111376 137.327 > 9 13 Ba 0.30348231873223 0.04544071172431 0.35619557567801 137.327 > 13 14 Ba 0.80348231873223 0.04544071172431 0.35619557567801 137.327 > 13 15 Ba 0.30348231873223 0.04544071172431 0.85619557567801 137.327 > 13 16 Ba 0.80348231873223 0.04544071172431 0.85619557567801 137.327 > 13 17 Ba 0.39765237006855 0.94328662427776 0.02590210225782 137.327 > 17 18 Ba 0.89765237006855 0.94328662427776 0.02590210225782 137.327 > 17 19 Ba 0.39765237006855 0.94328662427776 0.52590210225782 137.327 > 17 20 Ba 0.89765237006855 0.94328662427776 0.52590210225782 137.327 > 17 21 Ba 0.10072918551127 0.74299869528381 0.01227979888624 137.327 > 21 22 Ba 0.60072918551127 0.74299869528381 0.01227979888624 137.327 > 21 23 Ba 0.10072918551127 0.74299869528381 0.51227979888624 137.327 > 21 24 Ba 0.60072918551127 0.74299869528381 0.51227979888624 137.327 > 21 25 Ba 0.10234762993145 0.05671337572224 0.47409789774218 137.327 > 25 26 Ba 0.60234762993145 0.05671337572224 0.47409789774218 137.327 > 25 27 Ba 0.10234762993145 0.05671337572224 0.97409789774218 137.327 > 25 28 Ba 0.60234762993145 0.05671337572224 0.97409789774218 137.327 > 25 29 Ba 0.19651768126777 0.95455928827569 0.14380442432199 137.327 > 29 30 Ba 0.69651768126777 0.95455928827569 0.14380442432199 137.327 > 29 31 Ba 0.19651768126777 0.95455928827569 0.64380442432199 137.327 > 29 32 Ba 0.69651768126777 0.95455928827569 0.64380442432199 137.327 > 29 33 Ba 0.30348231873223 0.45455928827569 0.10619557567801 137.327 > 33 34 Ba 0.80348231873223 0.45455928827569 0.10619557567801 137.327 > 33 35 Ba 0.30348231873223 0.45455928827569 0.60619557567801 137.327 > 33 36 Ba 0.80348231873223 0.45455928827569 0.60619557567801 137.327 > 33 37 Ba 0.39927081448873 0.25700130471619 0.48772020111376 137.327 > 37 38 Ba 0.89927081448873 0.25700130471619 0.48772020111376 137.327 > 37 39 Ba 0.39927081448873 0.25700130471619 0.98772020111376 137.327 > 37 40 Ba 0.89927081448873 0.25700130471619 0.98772020111376 137.327 > 37 41 Ba 0.19651768126777 0.54544071172431 0.39380442432199 137.327 > 41 42 Ba 0.69651768126777 0.54544071172431 0.39380442432199 137.327 > 41 43 Ba 0.19651768126777 0.54544071172431 0.89380442432199 137.327 > 41 44 Ba 0.69651768126777 0.54544071172431 0.89380442432199 137.327 > 41 45 Ba 0.10234762993145 0.44328662427776 0.22409789774218 137.327 > 45 46 Ba 0.60234762993145 0.44328662427776 0.22409789774218 137.327 > 45 47 Ba 0.10234762993145 0.44328662427776 0.72409789774218 137.327 > 45 48 Ba 0.60234762993145 0.44328662427776 0.72409789774218 137.327 > 45 49 Sb 0.46783570270753 0.02119632961808 0.18191890931700 121.760 > 49 50 Sb 0.96783570270753 0.02119632961808 0.18191890931700 121.760 > 49 51 Sb 0.46783570270753 0.02119632961808 0.68191890931700 121.760 > 49 52 Sb 0.96783570270753 0.02119632961808 0.68191890931700 121.760 > 49 53 Sb 0.03216429729247 0.52119632961808 0.06808109068300 121.760 > 53 54 Sb 0.53216429729247 0.52119632961808 0.06808109068300 121.760 > 53 55 Sb 0.03216429729247 0.52119632961808 0.56808109068300 121.760 > 53 56 Sb 0.53216429729247 0.52119632961808 0.56808109068300 121.760 > 53 57 Sb 0.13757770836706 0.33450213332695 0.47192612166136 121.760 > 57 58 Sb 0.63757770836706 0.33450213332695 0.47192612166136 121.760 > 57 59 Sb 0.13757770836706 0.33450213332695 0.97192612166136 121.760 > 57 60 Sb 0.63757770836706 0.33450213332695 0.97192612166136 121.760 > 57 61 Sb 0.17600602029814 0.65872331019491 0.15611325486099 121.760 > 61 62 Sb 0.67600602029814 0.65872331019491 0.15611325486099 121.760 > 61 63 Sb 0.17600602029814 0.65872331019491 0.65611325486099 121.760 > 61 64 Sb 0.67600602029814 0.65872331019491 0.65611325486099 121.760 > 61 65 Sb 0.03216429729247 0.97880367038192 0.31808109068300 121.760 > 65 66 Sb 0.53216429729247 0.97880367038192 0.31808109068300 121.760 > 65 67 Sb 0.03216429729247 0.97880367038192 0.81808109068300 121.760 > 65 68 Sb 0.53216429729247 0.97880367038192 0.81808109068300 121.760 > 65 69 Sb 0.36242229163294 0.83450213332695 0.27807387833864 121.760 > 69 70 Sb 0.86242229163294 0.83450213332695 0.27807387833864 121.760 > 69 71 Sb 0.36242229163294 0.83450213332695 0.77807387833864 121.760 > 69 72 Sb 0.86242229163294 0.83450213332695 0.77807387833864 121.760 > 69 73 Sb 0.32399397970186 0.34127668980509 0.34388674513901 121.760 > 73 74 Sb 0.82399397970186 0.34127668980509 0.34388674513901 121.760 > 73 75 Sb 0.32399397970186 0.34127668980509 0.84388674513901 121.760 > 73 76 Sb 0.82399397970186 0.34127668980509 0.84388674513901 121.760 > 73 77 Sb 0.14172652035189 0.23335428667537 0.11478267551465 121.760 > 77 78 Sb 0.64172652035189 0.23335428667537 0.11478267551465 121.760 > 77 79 Sb 0.14172652035189 0.23335428667537 0.61478267551466 121.760 > 77 80 Sb 0.64172652035189 0.23335428667537 0.61478267551466 121.760 > 77 81 Sb 0.32399397970186 0.15872331019491 0.09388674513901 121.760 > 81 82 Sb 0.82399397970186 0.15872331019491 0.09388674513901 121.760 > 81 83 Sb 0.32399397970186 0.15872331019491 0.59388674513901 121.760 > 81 84 Sb 0.82399397970186 0.15872331019491 0.59388674513901 121.760 > 81 85 Sb 0.36242229163294 0.66549786667305 0.02807387833864 121.760 > 85 86 Sb 0.86242229163294 0.66549786667305 0.02807387833864 121.760 > 85 87 Sb 0.36242229163294 0.66549786667305 0.52807387833864 121.760 > 85 88 Sb 0.86242229163294 0.66549786667305 0.52807387833864 121.760 > 85 89 Sb 0.14172652035189 0.26664571332463 0.36478267551465 121.760 > 89 90 Sb 0.64172652035189 0.26664571332463 0.36478267551465 121.760 > 89 91 Sb 0.14172652035189 0.26664571332463 0.86478267551466 121.760 > 89 92 Sb 0.64172652035189 0.26664571332463 0.86478267551466 121.760 > 89 93 Sb 0.13757770836706 0.16549786667305 0.22192612166136 121.760 > 93 94 Sb 0.63757770836706 0.16549786667305 0.22192612166136 121.760 > 93 95 Sb 0.13757770836706 0.16549786667305 0.72192612166136 121.760 > 93 96 Sb 0.63757770836706 0.16549786667305 0.72192612166136 121.760 > 93 97 Sb 0.46783570270753 0.47880367038192 0.43191890931700 121.760 > 97 98 Sb 0.96783570270753 0.47880367038192 0.43191890931700 121.760 > 97 99 Sb 0.46783570270753 0.47880367038192 0.93191890931700 121.760 > 97 100 Sb 0.96783570270753 0.47880367038192 0.93191890931700 121.760 > 97 101 Sb 0.35827347964811 0.73335428667537 0.13521732448534 121.760 > 101 102 Sb 0.85827347964811 0.73335428667537 0.13521732448534 121.760 > 101 103 Sb 0.35827347964811 0.73335428667537 0.63521732448534 121.760 > 101 104 Sb 0.85827347964811 0.73335428667537 0.63521732448534 121.760 > 101 105 Sb 0.35827347964811 0.76664571332463 0.38521732448535 121.760 > 105 106 Sb 0.85827347964811 0.76664571332463 0.38521732448535 121.760 > 105 107 Sb 0.35827347964811 0.76664571332463 0.88521732448534 121.760 > 105 108 Sb 0.85827347964811 0.76664571332463 0.88521732448534 121.760 > 105 109 Sb 0.17600602029814 0.84127668980509 0.40611325486099 121.760 > 109 110 Sb 0.67600602029814 0.84127668980509 0.40611325486099 121.760 > 109 111 Sb 0.17600602029814 0.84127668980509 0.90611325486099 121.760 > 109 112 Sb 0.67600602029814 0.84127668980509 0.90611325486099 121.760 > 109 113 O 0.41404405842133 0.07949106181926 0.45768922923651 15.999 > 113 114 O 0.91404405842133 0.07949106181926 0.45768922923651 15.999 > 113 115 O 0.41404405842133 0.07949106181926 0.95768922923651 15.999 > 113 116 O 0.91404405842133 0.07949106181926 0.95768922923651 15.999 > 113 117 O 0.08595594157867 0.92050893818074 0.04231077076349 15.999 > 117 118 O 0.58595594157867 0.92050893818074 0.04231077076349 15.999 > 117 119 O 0.08595594157867 0.92050893818074 0.54231077076349 15.999 > 117 120 O 0.58595594157867 0.92050893818074 0.54231077076349 15.999 > 117 121 O 0.08595594157867 0.57949106181926 0.29231077076349 15.999 > 121 122 O 0.58595594157867 0.57949106181926 0.29231077076349 15.999 > 121 123 O 0.08595594157867 0.57949106181926 0.79231077076349 15.999 > 121 124 O 0.58595594157867 0.57949106181926 0.79231077076349 15.999 > 121 125 O 0.41404405842133 0.42050893818074 0.20768922923651 15.999 > 125 126 O 0.91404405842133 0.42050893818074 0.20768922923651 15.999 > 125 127 O 0.41404405842133 0.42050893818074 0.70768922923651 15.999 > 125 128 O 0.91404405842133 0.42050893818074 0.70768922923651 15.999 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 17.8627545 0.0000000 2.4339879 0.0000000 18.8608486 0.0000000 2.4339868 0.0000000 20.6446370 -------------------------- Born effective charges -------------------------- 1 Ba 2.7148623 -0.6490165 0.2537524 0.1856141 2.8849845 -0.1366074 0.2682128 -0.2753341 2.2432194 2 Ba 2.6356584 0.1802021 -0.1524816 -0.0306789 2.6007836 0.3138042 0.2010062 -0.6658161 2.8188366 3 Ba 2.7148623 -0.6490165 0.2537524 0.1856141 2.8849845 -0.1366074 0.2682128 -0.2753341 2.2432194 4 Ba 2.3456098 -0.2420038 0.2276581 0.2505929 2.3150265 0.1340588 0.9632299 1.2092144 2.6916370 5 Ba 2.6356584 -0.1802021 -0.1524816 0.0306789 2.6007836 -0.3138042 0.2010062 0.6658161 2.8188366 6 Ba 2.7148623 0.6490165 0.2537524 -0.1856141 2.8849845 0.1366074 0.2682128 0.2753341 2.2432194 7 Ba 2.6356584 -0.1802021 -0.1524816 0.0306789 2.6007836 -0.3138042 0.2010062 0.6658161 2.8188366 8 Ba 2.3456098 -0.2420038 0.2276581 0.2505929 2.3150265 0.1340588 0.9632299 1.2092144 2.6916370 9 Ba 2.3456098 0.2420038 0.2276581 -0.2505929 2.3150265 -0.1340588 0.9632299 -1.2092144 2.6916370 10 Ba 2.7148623 0.6490165 0.2537524 -0.1856141 2.8849845 0.1366074 0.2682128 0.2753341 2.2432194 11 Ba 2.3456098 0.2420038 0.2276581 -0.2505929 2.3150265 -0.1340588 0.9632299 -1.2092144 2.6916370 12 Ba 2.6356584 0.1802021 -0.1524816 -0.0306789 2.6007836 0.3138042 0.2010062 -0.6658161 2.8188366 13 Sb -1.6096579 0.1007820 1.1015538 -0.4584361 -0.6941522 -1.0509291 0.0661030 -0.5422431 1.0360948 14 Sb -1.6096579 -0.1007820 1.1015538 0.4584361 -0.6941522 1.0509291 0.0661030 0.5422431 1.0360948 15 Sb -1.1999585 -0.1466010 0.3250118 -0.4194017 -0.5344206 0.3088665 -0.4971072 -0.6026910 -1.1862851 16 Sb -1.4555031 -0.9074191 -0.0777435 -0.3895117 -2.6243350 -1.1668239 -0.2238191 -1.2673065 -3.1329348 17 Sb -1.6096579 0.1007820 1.1015538 -0.4584361 -0.6941522 -1.0509291 0.0661030 -0.5422431 1.0360948 18 Sb -1.1999585 0.1466010 0.3250118 0.4194017 -0.5344206 -0.3088665 -0.4971072 0.6026910 -1.1862851 19 Sb -1.4555031 -0.9074191 -0.0777435 -0.3895117 -2.6243350 -1.1668239 -0.2238191 -1.2673065 -3.1329348 20 Sb -0.4821679 -0.4083110 -1.2334430 -0.1179259 -0.7305466 0.5633499 -0.2695670 -0.9593535 -1.0223162 21 Sb -1.4555031 0.9074191 -0.0777435 0.3895117 -2.6243350 1.1668239 -0.2238191 1.2673065 -3.1329348 22 Sb -1.1999585 -0.1466010 0.3250118 -0.4194017 -0.5344206 0.3088665 -0.4971072 -0.6026910 -1.1862851 23 Sb -0.4821679 0.4083110 -1.2334430 0.1179259 -0.7305466 -0.5633499 -0.2695670 0.9593535 -1.0223162 24 Sb -1.1999585 0.1466010 0.3250118 0.4194017 -0.5344206 -0.3088665 -0.4971072 0.6026910 -1.1862851 25 Sb -1.6096579 -0.1007820 1.1015538 0.4584361 -0.6941522 1.0509291 0.0661030 0.5422431 1.0360948 26 Sb -0.4821679 0.4083110 -1.2334430 0.1179259 -0.7305466 -0.5633499 -0.2695670 0.9593535 -1.0223162 27 Sb -0.4821679 -0.4083110 -1.2334430 -0.1179259 -0.7305466 0.5633499 -0.2695670 -0.9593535 -1.0223162 28 Sb -1.4555031 0.9074191 -0.0777435 0.3895117 -2.6243350 1.1668239 -0.2238191 1.2673065 -3.1329348 29 O -2.9488432 0.0925586 -0.4443080 0.0973862 -3.2173402 -0.1599632 -0.5080585 -0.6637102 -3.4482517 30 O -2.9488432 0.0925586 -0.4443080 0.0973862 -3.2173402 -0.1599632 -0.5080585 -0.6637102 -3.4482517 31 O -2.9488432 -0.0925586 -0.4443080 -0.0973862 -3.2173402 0.1599632 -0.5080585 0.6637102 -3.4482517 32 O -2.9488432 -0.0925586 -0.4443080 -0.0973862 -3.2173402 0.1599632 -0.5080585 0.6637102 -3.4482517 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 291, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 1.041 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.163 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.280 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.142 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.160 ( 0.000 0.000 0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.395 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.474 ( 0.000 0.000 0.000) 0.000 4.495 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.593 ( 0.000 0.000 0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 7.804 ( 0.000 0.000 0.000) 0.000 7.807 ( 0.000 0.000 0.000) 0.000 9.341 ( 0.000 0.000 0.000) 0.000 9.352 ( 0.000 0.000 0.000) 0.000 9.421 ( 0.000 0.000 0.000) 0.000 9.461 ( 0.000 0.000 0.000) 0.000 10.017 ( 0.000 0.000 0.000) 0.000 10.169 ( 0.000 0.000 0.000) 0.000 10.289 ( 0.000 0.000 0.000) 0.000 10.390 ( 0.000 0.000 0.000) 0.000 10.884 ( 0.000 0.000 0.000) 0.000 11.008 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.12 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.292 ( 14.516 0.000 3.442) 14.918 0.293 ( 16.808 0.000 -1.000) 16.838 0.553 ( 22.824 0.000 16.597) 28.220 0.844 ( 5.078 0.000 -0.547) 5.107 1.051 ( -0.720 0.000 -0.068) 0.723 1.067 ( 0.848 0.000 -0.364) 0.923 1.094 ( 0.149 0.000 -8.039) 8.041 1.124 ( 1.552 0.000 2.967) 3.349 1.174 ( -0.768 0.000 5.156) 5.213 1.244 ( 2.603 0.000 4.104) 4.860 1.267 ( -1.914 0.000 1.009) 2.164 1.341 ( -2.277 0.000 -1.489) 2.721 1.375 ( 3.563 0.000 -5.305) 6.391 1.435 ( -4.408 0.000 0.305) 4.418 1.482 ( -0.814 0.000 1.024) 1.308 1.596 ( -1.755 0.000 0.818) 1.936 1.600 ( 0.855 0.000 1.675) 1.880 1.658 ( -2.608 0.000 -0.392) 2.637 1.702 ( 2.051 0.000 -5.872) 6.220 1.713 ( 0.981 0.000 1.886) 2.126 1.807 ( -2.652 0.000 -0.538) 2.706 1.819 ( -0.817 0.000 -1.237) 1.483 1.873 ( -2.643 0.000 -3.499) 4.385 1.882 ( 2.058 0.000 3.224) 3.824 1.908 ( -4.586 0.000 2.873) 5.412 1.930 ( -3.285 0.000 1.666) 3.683 1.950 ( -2.551 0.000 0.023) 2.552 2.014 ( -5.566 0.000 0.672) 5.606 2.065 ( -2.259 0.000 -2.762) 3.568 2.085 ( -0.100 0.000 1.463) 1.466 2.087 ( -1.102 0.000 1.263) 1.676 2.097 ( -4.676 0.000 -2.061) 5.110 2.174 ( 4.783 0.000 0.078) 4.784 2.189 ( 0.767 0.000 -0.436) 0.882 2.219 ( 0.897 0.000 -2.673) 2.820 2.221 ( 3.838 0.000 0.912) 3.944 2.259 ( 4.134 0.000 2.042) 4.611 2.289 ( -2.921 0.000 -0.228) 2.930 2.369 ( -2.463 0.000 -0.389) 2.494 2.415 ( -0.795 0.000 1.804) 1.971 2.451 ( 2.172 0.000 -2.028) 2.972 2.472 ( 2.181 0.000 0.914) 2.365 2.473 ( -4.839 0.000 -1.307) 5.012 2.478 ( -0.807 0.000 -3.456) 3.549 2.560 ( 2.192 0.000 -2.367) 3.226 2.597 ( 1.424 0.000 4.412) 4.637 2.625 ( 0.770 0.000 0.647) 1.006 2.655 ( 0.562 0.000 0.714) 0.909 2.719 ( 0.897 0.000 2.707) 2.852 2.769 ( -0.428 0.000 3.656) 3.681 2.772 ( -0.996 0.000 -1.746) 2.010 2.805 ( 0.019 0.000 -2.771) 2.771 2.820 ( 0.830 0.000 3.609) 3.703 2.858 ( -0.516 0.000 0.028) 0.517 3.054 ( -1.511 0.000 -0.570) 1.615 3.093 ( -2.950 0.000 -4.185) 5.120 3.143 ( 0.078 0.000 -1.511) 1.513 3.182 ( -2.671 0.000 -2.577) 3.711 3.200 ( -3.417 0.000 0.155) 3.420 3.226 ( -1.400 0.000 0.461) 1.474 3.280 ( -0.785 0.000 1.860) 2.019 3.288 ( -1.598 0.000 -1.014) 1.893 3.384 ( -0.038 0.000 -0.636) 0.637 3.641 ( -4.043 0.000 2.842) 4.942 3.676 ( 0.286 0.000 -4.246) 4.255 3.734 ( 0.123 0.000 4.551) 4.553 3.915 ( -1.918 0.000 -0.663) 2.030 4.017 ( -2.265 0.000 -0.238) 2.278 4.133 ( -0.406 0.000 -0.549) 0.683 4.153 ( 0.909 0.000 1.563) 1.808 4.159 ( 0.956 0.000 -0.483) 1.071 4.168 ( -0.280 0.000 0.679) 0.735 4.172 ( 1.464 0.000 1.237) 1.917 4.193 ( 0.641 0.000 0.657) 0.918 4.368 ( 0.880 0.000 -0.559) 1.042 4.414 ( 1.388 0.000 1.073) 1.755 4.422 ( -0.588 0.000 -0.039) 0.590 4.444 ( 1.608 0.000 0.863) 1.825 4.460 ( -0.733 0.000 -1.395) 1.576 4.472 ( -0.064 0.000 -0.353) 0.358 4.500 ( -0.320 0.000 -0.209) 0.382 4.524 ( -0.013 0.000 -0.516) 0.516 4.598 ( 0.613 0.000 -0.257) 0.665 4.642 ( 0.043 0.000 -0.472) 0.474 7.805 ( -0.159 0.000 -0.037) 0.164 7.806 ( 0.197 0.000 0.004) 0.197 9.381 ( 2.194 0.000 -0.695) 2.302 9.396 ( -2.192 0.000 2.369) 3.228 9.477 ( 2.391 0.000 0.647) 2.477 9.634 ( 5.928 0.000 -9.538) 11.230 10.019 ( 0.129 0.000 0.154) 0.201 10.153 ( -0.856 0.000 -1.633) 1.844 10.288 ( -1.192 0.000 2.109) 2.422 10.456 ( -5.636 0.000 9.223) 10.809 10.903 ( 1.061 0.000 1.773) 2.066 10.991 ( -1.335 0.000 -1.188) 1.787 ======================= Grid point 2 (3/54) ======================= q-point: ( 0.25 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 13.519 0.000 2.162) 13.691 0.585 ( 16.064 0.000 -1.469) 16.131 0.964 ( 7.266 0.000 0.719) 7.301 1.004 ( 1.444 0.000 2.898) 3.238 1.017 ( 10.125 0.000 3.016) 10.565 1.045 ( -1.610 0.000 -2.818) 3.246 1.055 ( -0.262 0.000 -2.183) 2.198 1.149 ( 0.292 0.000 3.934) 3.945 1.201 ( -1.738 0.000 7.328) 7.531 1.250 ( 2.548 0.000 -0.387) 2.577 1.301 ( -0.694 0.000 -2.095) 2.207 1.353 ( -3.155 0.000 -0.705) 3.233 1.363 ( 6.656 0.000 1.511) 6.826 1.456 ( 7.156 0.000 0.064) 7.156 1.499 ( -0.299 0.000 1.597) 1.625 1.592 ( -3.647 0.000 2.992) 4.717 1.595 ( 1.514 0.000 0.246) 1.534 1.632 ( -1.247 0.000 -3.339) 3.564 1.659 ( -1.206 0.000 -5.179) 5.318 1.694 ( -3.681 0.000 -4.759) 6.017 1.720 ( -0.965 0.000 -0.517) 1.094 1.720 ( -4.687 0.000 1.355) 4.879 1.843 ( -5.438 0.000 -2.618) 6.036 1.868 ( 0.321 0.000 -1.558) 1.590 1.880 ( -4.433 0.000 3.220) 5.479 1.887 ( -7.606 0.000 0.840) 7.652 1.925 ( 0.410 0.000 4.481) 4.500 1.946 ( -0.607 0.000 2.714) 2.781 1.999 ( -4.894 0.000 0.499) 4.919 2.014 ( -0.876 0.000 -0.944) 1.288 2.050 ( -1.696 0.000 0.141) 1.702 2.116 ( 1.150 0.000 3.127) 3.332 2.161 ( -3.561 0.000 -1.374) 3.816 2.226 ( 0.925 0.000 -1.703) 1.938 2.238 ( -1.477 0.000 -1.808) 2.335 2.253 ( 0.378 0.000 -0.034) 0.379 2.258 ( 1.245 0.000 -0.743) 1.450 2.319 ( 2.220 0.000 0.945) 2.413 2.361 ( -4.391 0.000 0.070) 4.392 2.383 ( -2.087 0.000 -2.615) 3.346 2.392 ( 4.119 0.000 4.138) 5.839 2.471 ( 2.478 0.000 -4.038) 4.738 2.502 ( 2.891 0.000 -2.076) 3.559 2.526 ( 2.037 0.000 1.459) 2.506 2.595 ( 2.611 0.000 0.802) 2.731 2.619 ( -0.344 0.000 -0.951) 1.011 2.665 ( 2.827 0.000 0.133) 2.830 2.681 ( 1.097 0.000 3.880) 4.032 2.717 ( -2.756 0.000 -3.668) 4.588 2.729 ( -1.524 0.000 3.077) 3.433 2.774 ( -0.229 0.000 -0.713) 0.749 2.834 ( -0.752 0.000 -1.048) 1.289 2.843 ( 2.526 0.000 1.782) 3.091 2.861 ( 0.317 0.000 3.881) 3.894 2.995 ( -3.201 0.000 -5.151) 6.064 3.017 ( -1.634 0.000 -0.473) 1.701 3.093 ( -4.110 0.000 -3.737) 5.555 3.112 ( -2.711 0.000 -1.080) 2.919 3.142 ( -2.595 0.000 -0.100) 2.597 3.192 ( -2.228 0.000 -0.773) 2.358 3.241 ( -2.562 0.000 -1.209) 2.833 3.258 ( -2.996 0.000 1.654) 3.422 3.370 ( -0.857 0.000 -1.137) 1.423 3.567 ( -4.772 0.000 0.899) 4.856 3.661 ( -0.136 0.000 -0.470) 0.489 3.767 ( -0.283 0.000 4.116) 4.126 3.879 ( -1.645 0.000 -0.166) 1.653 3.965 ( -2.740 0.000 -1.206) 2.994 4.126 ( -0.269 0.000 -0.148) 0.307 4.156 ( 0.508 0.000 -0.863) 1.002 4.169 ( 0.381 0.000 0.116) 0.398 4.185 ( 0.980 0.000 0.478) 1.090 4.217 ( 1.079 0.000 1.276) 1.671 4.224 ( 2.095 0.000 2.092) 2.961 4.377 ( 0.445 0.000 -1.638) 1.698 4.405 ( -0.984 0.000 -0.429) 1.073 4.429 ( -0.756 0.000 -0.728) 1.050 4.449 ( 0.896 0.000 1.466) 1.718 4.465 ( 0.138 0.000 -0.641) 0.655 4.484 ( 1.320 0.000 1.563) 2.045 4.492 ( -0.437 0.000 0.089) 0.446 4.529 ( 0.880 0.000 -0.274) 0.922 4.610 ( 0.831 0.000 -0.425) 0.934 4.639 ( 0.113 0.000 -0.736) 0.745 7.803 ( -0.097 0.000 -0.064) 0.117 7.810 ( 0.230 0.000 -0.026) 0.232 9.363 ( -2.313 0.000 0.435) 2.354 9.386 ( -0.760 0.000 -0.559) 0.943 9.572 ( 6.553 0.000 0.592) 6.580 9.689 ( 5.474 0.000 -4.617) 7.161 10.025 ( 0.273 0.000 0.313) 0.415 10.125 ( -0.862 0.000 -1.369) 1.617 10.273 ( -1.943 0.000 1.823) 2.665 10.418 ( -3.439 0.000 3.445) 4.868 10.937 ( 0.907 0.000 2.003) 2.199 10.948 ( -2.012 0.000 -1.852) 2.735 ======================= Grid point 3 (4/54) ======================= q-point: ( 0.38 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.799 ( 11.260 0.000 -1.696) 11.386 0.815 ( 9.479 0.000 -2.754) 9.871 0.972 ( -2.341 0.000 -1.499) 2.780 0.979 ( 0.537 0.000 -2.717) 2.769 1.010 ( -0.993 0.000 0.232) 1.020 1.100 ( -0.678 0.000 1.704) 1.834 1.109 ( 4.312 0.000 4.282) 6.077 1.211 ( -3.180 0.000 6.007) 6.797 1.254 ( -0.744 0.000 -3.087) 3.176 1.255 ( 5.816 0.000 3.181) 6.630 1.351 ( 3.176 0.000 -0.960) 3.318 1.384 ( 6.828 0.000 -0.859) 6.882 1.434 ( -6.055 0.000 -1.030) 6.142 1.462 ( 1.475 0.000 1.351) 2.000 1.511 ( -5.057 0.000 -7.083) 8.703 1.523 ( -0.711 0.000 -0.454) 0.843 1.563 ( -4.332 0.000 -1.445) 4.567 1.577 ( -0.822 0.000 2.259) 2.404 1.664 ( 1.687 0.000 -0.548) 1.774 1.678 ( -0.445 0.000 0.566) 0.720 1.730 ( -1.942 0.000 -1.508) 2.459 1.751 ( 6.898 0.000 7.109) 9.906 1.758 ( -3.572 0.000 -4.941) 6.096 1.760 ( 3.616 0.000 1.168) 3.800 1.827 ( -3.405 0.000 4.132) 5.354 1.843 ( -0.902 0.000 -1.202) 1.503 1.911 ( -3.143 0.000 -1.151) 3.348 1.952 ( -4.179 0.000 5.961) 7.280 1.977 ( -0.416 0.000 4.937) 4.955 2.003 ( -1.040 0.000 2.595) 2.795 2.055 ( 4.419 0.000 -2.905) 5.288 2.065 ( -4.912 0.000 -0.731) 4.966 2.135 ( -0.492 0.000 -0.931) 1.053 2.166 ( -2.148 0.000 -0.357) 2.178 2.230 ( -0.303 0.000 2.477) 2.496 2.264 ( -0.556 0.000 1.072) 1.208 2.285 ( 1.421 0.000 -1.965) 2.425 2.323 ( -0.234 0.000 -1.604) 1.621 2.346 ( -0.279 0.000 -0.105) 0.299 2.358 ( 1.369 0.000 -1.311) 1.896 2.466 ( 0.196 0.000 -1.816) 1.826 2.492 ( -1.507 0.000 -5.676) 5.873 2.497 ( 2.760 0.000 1.219) 3.017 2.527 ( -1.517 0.000 1.306) 2.002 2.621 ( -2.164 0.000 0.586) 2.242 2.649 ( 3.804 0.000 -1.211) 3.992 2.667 ( 1.951 0.000 1.059) 2.220 2.698 ( 1.681 0.000 -1.257) 2.099 2.737 ( 0.369 0.000 3.151) 3.172 2.743 ( 0.743 0.000 3.585) 3.661 2.757 ( -1.382 0.000 -0.285) 1.411 2.804 ( -1.101 0.000 -1.100) 1.556 2.870 ( -1.270 0.000 -2.199) 2.540 2.883 ( 0.008 0.000 1.542) 1.542 2.930 ( 0.296 0.000 -3.953) 3.964 2.994 ( -1.463 0.000 -0.680) 1.613 3.031 ( 1.336 0.000 0.096) 1.340 3.042 ( -4.109 0.000 -0.976) 4.223 3.103 ( -1.517 0.000 0.309) 1.548 3.149 ( -1.591 0.000 -0.374) 1.634 3.184 ( -2.722 0.000 -1.003) 2.901 3.202 ( -3.564 0.000 0.042) 3.564 3.342 ( -1.063 0.000 -0.779) 1.318 3.506 ( -2.365 0.000 0.590) 2.438 3.658 ( -0.271 0.000 0.290) 0.397 3.779 ( -0.779 0.000 2.362) 2.487 3.855 ( -0.903 0.000 0.067) 0.906 3.910 ( -2.075 0.000 -1.007) 2.306 4.115 ( -0.719 0.000 0.016) 0.720 4.163 ( 0.629 0.000 -0.486) 0.795 4.186 ( 1.147 0.000 0.112) 1.153 4.201 ( 0.564 0.000 0.100) 0.572 4.244 ( 0.801 0.000 0.877) 1.187 4.265 ( 0.882 0.000 1.516) 1.754 4.354 ( -0.751 0.000 -2.129) 2.257 4.383 ( -0.962 0.000 -0.651) 1.162 4.435 ( 1.081 0.000 -0.005) 1.081 4.463 ( 0.040 0.000 -0.308) 0.310 4.467 ( 0.036 0.000 1.477) 1.478 4.485 ( -0.312 0.000 -0.263) 0.408 4.514 ( 0.761 0.000 1.157) 1.385 4.545 ( 0.781 0.000 -0.031) 0.782 4.619 ( 0.513 0.000 -0.529) 0.737 4.637 ( 0.200 0.000 -0.419) 0.464 7.801 ( -0.013 0.000 -0.063) 0.064 7.813 ( 0.130 0.000 -0.043) 0.137 9.329 ( -1.429 0.000 -0.102) 1.432 9.362 ( -1.078 0.000 -0.479) 1.179 9.684 ( 4.666 0.000 0.555) 4.699 9.749 ( 3.363 0.000 -1.925) 3.875 10.032 ( 0.262 0.000 0.319) 0.413 10.105 ( -0.457 0.000 -0.630) 0.779 10.252 ( -1.318 0.000 0.889) 1.590 10.388 ( -1.634 0.000 1.204) 2.029 10.901 ( -1.538 0.000 -1.485) 2.139 10.960 ( 0.396 0.000 1.203) 1.266 ======================= Grid point 4 (5/54) ======================= q-point: (-0.50 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.874 ( 0.000 0.000 0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 0.965 ( -0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 -0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 -0.000) 0.000 1.209 ( 0.000 0.000 -0.000) 0.000 1.280 ( -0.000 0.000 0.000) 0.000 1.366 ( 0.000 0.000 -0.000) 0.000 1.367 ( -0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 -0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 -0.000) 0.000 1.521 ( 0.000 0.000 -0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 -0.000) 0.000 1.722 ( 0.000 0.000 -0.000) 0.000 1.724 ( -0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 -0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.831 ( -0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 1.979 ( 0.000 0.000 -0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 -0.000) 0.000 2.110 ( 0.000 0.000 -0.000) 0.000 2.140 ( 0.000 0.000 -0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 -0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.289 ( -0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 -0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 -0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 -0.000) 0.000 2.702 ( 0.000 0.000 -0.000) 0.000 2.714 ( 0.000 0.000 -0.000) 0.000 2.720 ( -0.000 0.000 -0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 -0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 -0.000) 0.000 2.965 ( -0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 3.070 ( 0.000 0.000 -0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.142 ( -0.000 0.000 -0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.329 ( 0.000 0.000 -0.000) 0.000 3.488 ( 0.000 0.000 -0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.167 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.206 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 -0.000) 0.000 4.278 ( 0.000 0.000 -0.000) 0.000 4.338 ( 0.000 0.000 0.000) 0.000 4.370 ( 0.000 0.000 0.000) 0.000 4.448 ( 0.000 0.000 0.000) 0.000 4.462 ( 0.000 0.000 -0.000) 0.000 4.475 ( 0.000 0.000 -0.000) 0.000 4.478 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 -0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 7.801 ( 0.000 0.000 -0.000) 0.000 7.814 ( 0.000 0.000 0.000) 0.000 9.315 ( 0.000 0.000 0.000) 0.000 9.350 ( 0.000 0.000 0.000) 0.000 9.730 ( 0.000 0.000 0.000) 0.000 9.773 ( 0.000 0.000 0.000) 0.000 10.036 ( 0.000 0.000 0.000) 0.000 10.099 ( 0.000 0.000 0.000) 0.000 10.243 ( 0.000 0.000 0.000) 0.000 10.378 ( 0.000 0.000 0.000) 0.000 10.881 ( 0.000 0.000 0.000) 0.000 10.968 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/54) ======================= q-point: ( 0.00 0.25 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.268 ( 0.000 13.549 0.000) 13.549 0.333 ( 0.000 17.064 0.000) 17.064 0.470 ( 0.000 22.858 0.000) 22.858 0.705 ( 0.000 -8.465 0.000) 8.465 0.910 ( 0.000 -11.485 0.000) 11.485 1.010 ( 0.000 -5.133 0.000) 5.133 1.145 ( 0.000 3.695 0.000) 3.695 1.148 ( 0.000 0.452 0.000) 0.452 1.165 ( 0.000 -1.017 0.000) 1.017 1.180 ( 0.000 0.489 0.000) 0.489 1.226 ( 0.000 -3.306 0.000) 3.306 1.363 ( 0.000 -2.983 0.000) 2.983 1.419 ( 0.000 2.791 0.000) 2.791 1.460 ( 0.000 0.674 0.000) 0.674 1.525 ( 0.000 -5.867 0.000) 5.867 1.558 ( 0.000 0.760 0.000) 0.760 1.562 ( 0.000 -2.572 0.000) 2.572 1.644 ( 0.000 0.018 0.000) 0.018 1.651 ( 0.000 -3.512 0.000) 3.512 1.772 ( 0.000 3.643 0.000) 3.643 1.792 ( 0.000 -4.284 0.000) 4.284 1.812 ( 0.000 3.678 0.000) 3.678 1.862 ( 0.000 0.978 0.000) 0.978 1.920 ( 0.000 4.346 0.000) 4.346 1.963 ( 0.000 -2.055 0.000) 2.055 1.999 ( 0.000 1.363 0.000) 1.363 2.020 ( 0.000 0.452 0.000) 0.452 2.054 ( 0.000 -1.578 0.000) 1.578 2.071 ( 0.000 -0.064 0.000) 0.064 2.097 ( 0.000 -0.567 0.000) 0.567 2.109 ( 0.000 3.998 0.000) 3.998 2.114 ( 0.000 1.011 0.000) 1.011 2.125 ( 0.000 -2.066 0.000) 2.066 2.181 ( 0.000 0.693 0.000) 0.693 2.204 ( 0.000 1.155 0.000) 1.155 2.221 ( 0.000 -1.210 0.000) 1.210 2.276 ( 0.000 5.400 0.000) 5.400 2.301 ( 0.000 -1.342 0.000) 1.342 2.373 ( 0.000 -2.242 0.000) 2.242 2.387 ( 0.000 -0.950 0.000) 0.950 2.441 ( 0.000 -0.809 0.000) 0.809 2.445 ( 0.000 -1.250 0.000) 1.250 2.466 ( 0.000 1.974 0.000) 1.974 2.503 ( 0.000 0.046 0.000) 0.046 2.535 ( 0.000 -2.990 0.000) 2.990 2.553 ( 0.000 -3.465 0.000) 3.465 2.643 ( 0.000 0.814 0.000) 0.814 2.671 ( 0.000 5.668 0.000) 5.668 2.678 ( 0.000 0.251 0.000) 0.251 2.752 ( 0.000 -1.617 0.000) 1.617 2.794 ( 0.000 0.214 0.000) 0.214 2.822 ( 0.000 4.230 0.000) 4.230 2.858 ( 0.000 2.103 0.000) 2.103 2.899 ( 0.000 -0.259 0.000) 0.259 3.007 ( 0.000 -3.732 0.000) 3.732 3.080 ( 0.000 -4.943 0.000) 4.943 3.123 ( 0.000 -0.089 0.000) 0.089 3.179 ( 0.000 2.044 0.000) 2.044 3.208 ( 0.000 -3.873 0.000) 3.873 3.235 ( 0.000 -0.019 0.000) 0.019 3.253 ( 0.000 2.700 0.000) 2.700 3.321 ( 0.000 -0.283 0.000) 0.283 3.486 ( 0.000 4.973 0.000) 4.973 3.654 ( 0.000 -2.420 0.000) 2.420 3.704 ( 0.000 0.354 0.000) 0.354 3.713 ( 0.000 -0.287 0.000) 0.287 3.952 ( 0.000 1.153 0.000) 1.153 4.022 ( 0.000 -1.617 0.000) 1.617 4.125 ( 0.000 0.408 0.000) 0.408 4.141 ( 0.000 -0.188 0.000) 0.188 4.157 ( 0.000 0.238 0.000) 0.238 4.160 ( 0.000 0.004 0.000) 0.004 4.175 ( 0.000 0.666 0.000) 0.666 4.193 ( 0.000 -0.192 0.000) 0.192 4.363 ( 0.000 0.269 0.000) 0.269 4.386 ( 0.000 -0.782 0.000) 0.782 4.425 ( 0.000 0.278 0.000) 0.278 4.429 ( 0.000 0.092 0.000) 0.092 4.464 ( 0.000 -0.672 0.000) 0.672 4.465 ( 0.000 -0.470 0.000) 0.470 4.507 ( 0.000 0.819 0.000) 0.819 4.528 ( 0.000 -0.203 0.000) 0.203 4.606 ( 0.000 0.697 0.000) 0.697 4.637 ( 0.000 -0.620 0.000) 0.620 7.805 ( 0.000 0.044 0.000) 0.044 7.807 ( 0.000 -0.048 0.000) 0.048 9.358 ( 0.000 1.342 0.000) 1.342 9.373 ( 0.000 0.119 0.000) 0.119 9.431 ( 0.000 1.261 0.000) 1.261 9.551 ( 0.000 -3.155 0.000) 3.155 10.036 ( 0.000 1.883 0.000) 1.883 10.140 ( 0.000 -2.615 0.000) 2.615 10.410 ( 0.000 1.772 0.000) 1.772 10.470 ( 0.000 -0.900 0.000) 0.900 10.905 ( 0.000 1.958 0.000) 1.958 10.992 ( 0.000 -1.658 0.000) 1.658 ======================= Grid point 10 (7/54) ======================= q-point: ( 0.12 0.25 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 6.150 10.514 6.934) 14.016 0.439 ( 12.000 9.978 0.839) 15.629 0.709 ( 15.166 10.469 8.312) 20.217 0.762 ( 7.485 -4.362 0.434) 8.674 0.917 ( -0.814 -11.251 4.012) 11.972 1.043 ( 2.083 -2.444 -1.920) 3.742 1.124 ( 0.168 3.133 -5.057) 5.951 1.144 ( -1.216 1.064 -0.271) 1.639 1.188 ( 1.165 -1.125 0.632) 1.738 1.197 ( 2.619 -2.500 2.275) 4.276 1.241 ( 1.775 -2.042 0.614) 2.774 1.357 ( 0.553 -1.688 -0.299) 1.801 1.388 ( -1.588 1.275 -2.137) 2.952 1.431 ( -2.153 1.861 0.212) 2.854 1.490 ( -2.892 0.783 0.102) 2.997 1.549 ( -0.054 -3.262 0.308) 3.277 1.585 ( 0.972 -1.918 2.201) 3.077 1.646 ( 1.497 -6.655 0.592) 6.847 1.691 ( -1.198 -0.547 -0.424) 1.384 1.733 ( -2.810 3.639 -2.210) 5.101 1.784 ( -0.466 -0.735 -0.444) 0.977 1.815 ( 0.369 1.271 2.157) 2.530 1.856 ( -2.142 1.027 -1.050) 2.597 1.903 ( -3.536 1.727 -2.371) 4.594 1.933 ( -1.740 0.497 0.252) 1.827 1.944 ( -1.090 1.919 2.582) 3.397 2.000 ( -2.323 2.471 -0.561) 3.437 2.019 ( -5.079 -1.134 0.605) 5.240 2.039 ( -0.391 -1.828 -1.875) 2.647 2.065 ( -3.628 -2.333 -1.433) 4.545 2.085 ( -3.092 1.314 0.592) 3.411 2.132 ( -0.787 2.590 0.582) 2.769 2.170 ( 4.552 0.381 -2.562) 5.237 2.186 ( 1.380 -0.455 -1.399) 2.018 2.196 ( 0.743 0.771 1.616) 1.938 2.250 ( 3.210 -0.339 1.997) 3.795 2.274 ( -0.626 0.215 0.463) 0.808 2.305 ( -4.366 0.091 -0.140) 4.369 2.344 ( 0.263 0.942 0.470) 1.085 2.397 ( 0.096 -1.394 -0.229) 1.416 2.434 ( 0.107 -1.545 -2.644) 3.064 2.450 ( -0.120 0.153 -1.383) 1.396 2.473 ( 0.623 -0.613 -1.826) 2.024 2.489 ( -0.695 -0.151 0.012) 0.711 2.525 ( 0.617 -3.026 1.963) 3.659 2.582 ( 2.054 -1.707 2.542) 3.687 2.661 ( 1.015 1.457 1.678) 2.443 2.690 ( 1.229 2.925 -1.049) 3.342 2.709 ( 2.399 0.556 0.754) 2.575 2.770 ( 0.112 -1.260 1.668) 2.094 2.785 ( -0.592 0.739 0.878) 1.291 2.809 ( -1.668 3.483 0.446) 3.888 2.854 ( 0.083 2.110 -0.286) 2.131 2.880 ( -0.183 1.683 -0.181) 1.703 3.014 ( -0.805 -4.212 0.204) 4.293 3.071 ( -0.450 -3.721 -1.562) 4.061 3.100 ( -1.589 -0.661 -1.681) 2.405 3.154 ( -3.179 -2.751 -1.503) 4.465 3.198 ( -2.165 1.130 -0.630) 2.522 3.235 ( 0.174 -1.910 1.998) 2.770 3.251 ( -1.040 1.605 -0.239) 1.928 3.296 ( -2.104 -0.259 -1.253) 2.463 3.457 ( -1.598 5.371 -1.250) 5.741 3.625 ( -3.401 -2.313 0.359) 4.129 3.685 ( -0.562 1.011 -1.116) 1.608 3.728 ( -0.263 -0.699 3.506) 3.585 3.929 ( -1.711 1.415 -0.538) 2.285 4.001 ( -1.861 -1.563 -0.700) 2.529 4.137 ( 0.091 0.498 0.082) 0.512 4.157 ( 1.779 -0.086 1.436) 2.288 4.160 ( 0.303 0.295 -0.409) 0.588 4.164 ( 0.346 -0.085 0.940) 1.005 4.178 ( 0.258 0.545 0.580) 0.837 4.195 ( 0.443 -0.031 0.340) 0.559 4.372 ( 0.813 0.393 -0.273) 0.943 4.400 ( 0.762 -0.987 0.351) 1.296 4.428 ( 0.043 0.365 0.723) 0.811 4.441 ( 1.207 -0.209 0.760) 1.442 4.456 ( -0.552 -0.359 -1.341) 1.494 4.459 ( -0.256 -0.815 -0.465) 0.973 4.509 ( 0.052 0.676 -0.016) 0.678 4.523 ( -0.017 -0.059 -0.314) 0.320 4.607 ( 0.366 0.715 -0.295) 0.856 4.636 ( 0.082 -0.572 -0.424) 0.717 7.804 ( 0.016 -0.044 0.041) 0.063 7.805 ( -0.049 -0.044 -0.066) 0.093 9.389 ( 1.573 0.855 0.052) 1.791 9.397 ( -0.771 0.131 1.518) 1.707 9.465 ( 4.517 -0.073 -0.576) 4.554 9.571 ( 4.839 -4.183 -4.275) 7.694 10.035 ( -0.007 1.681 -0.073) 1.682 10.129 ( -0.687 -2.265 -1.033) 2.583 10.361 ( -3.043 4.266 -0.308) 5.249 10.450 ( -4.156 -0.820 5.418) 6.878 10.917 ( 0.636 1.375 1.310) 2.003 10.980 ( -1.033 -1.183 -0.754) 1.742 ======================= Grid point 11 (8/54) ======================= q-point: ( 0.25 0.25 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 9.713 3.948 5.622) 11.897 0.676 ( 13.274 5.568 -2.034) 14.538 0.873 ( 6.729 -7.256 -0.336) 9.902 0.930 ( -0.455 -8.265 3.634) 9.040 1.022 ( 0.163 -0.019 -5.363) 5.366 1.041 ( 5.098 1.130 1.392) 5.404 1.104 ( 2.566 4.307 1.556) 5.249 1.143 ( 2.714 1.720 1.793) 3.680 1.204 ( -0.175 -0.906 -1.160) 1.483 1.265 ( 0.665 -2.512 -0.912) 2.754 1.292 ( 6.071 0.101 5.127) 7.946 1.333 ( -2.191 0.670 -0.573) 2.362 1.396 ( 1.502 -0.117 -0.670) 1.649 1.457 ( 3.248 2.572 2.670) 4.930 1.486 ( 0.741 -1.498 2.557) 3.055 1.544 ( -0.459 -1.283 1.648) 2.139 1.610 ( -0.265 0.051 2.683) 2.696 1.630 ( -1.383 -3.553 -1.515) 4.103 1.653 ( -0.799 -1.321 -4.087) 4.369 1.689 ( -1.386 0.766 -1.976) 2.532 1.724 ( -2.330 0.974 -2.314) 3.425 1.757 ( -3.611 3.195 0.786) 4.885 1.815 ( -3.814 -1.531 -4.152) 5.842 1.848 ( -2.833 -1.016 0.298) 3.025 1.912 ( -1.448 1.649 1.840) 2.864 1.916 ( -6.251 2.463 1.465) 6.877 1.938 ( -3.189 -0.910 1.408) 3.603 1.975 ( -0.417 3.940 0.636) 4.013 1.988 ( -3.621 -0.624 1.335) 3.910 2.011 ( 0.681 0.252 -1.463) 1.633 2.074 ( -0.556 0.232 2.202) 2.283 2.108 ( -0.645 -0.391 0.909) 1.181 2.169 ( -2.274 0.794 -0.429) 2.446 2.202 ( -3.180 -2.133 -1.057) 3.972 2.222 ( 0.097 -2.128 0.719) 2.248 2.239 ( 2.347 -0.591 -0.614) 2.497 2.250 ( -3.181 1.555 -1.297) 3.771 2.313 ( 1.852 -0.294 0.203) 1.886 2.352 ( 0.608 -1.779 -0.199) 1.891 2.387 ( -1.245 0.315 -1.639) 2.082 2.409 ( 1.710 -0.650 0.597) 1.924 2.448 ( 0.724 -0.840 -0.010) 1.109 2.464 ( 0.835 -0.553 -1.436) 1.751 2.518 ( 2.319 -1.016 0.098) 2.533 2.577 ( 2.503 -1.630 -0.272) 2.999 2.629 ( 0.240 -1.315 -0.043) 1.337 2.687 ( -0.227 1.407 1.723) 2.236 2.705 ( 1.846 0.796 1.431) 2.468 2.735 ( 0.714 2.989 -0.005) 3.073 2.763 ( -1.817 3.508 0.947) 4.063 2.781 ( 0.310 1.835 -0.322) 1.888 2.823 ( 2.801 -0.671 -0.058) 2.880 2.864 ( -0.434 0.846 2.141) 2.342 2.876 ( 0.340 1.174 -1.209) 1.719 2.980 ( -2.256 -1.316 -1.590) 3.058 3.023 ( -2.380 -0.974 -2.360) 3.491 3.053 ( -2.867 -1.836 -2.558) 4.258 3.084 ( -2.207 -3.291 -0.758) 4.034 3.146 ( -3.226 1.274 0.502) 3.505 3.200 ( -2.934 0.775 -1.362) 3.326 3.230 ( -2.124 -1.403 0.297) 2.563 3.239 ( -3.137 -1.150 -0.472) 3.374 3.420 ( -1.577 4.190 -1.449) 4.705 3.552 ( -4.074 -1.691 -0.011) 4.411 3.673 ( -0.686 1.241 0.629) 1.551 3.746 ( -0.769 -1.880 3.367) 3.933 3.897 ( -1.545 1.571 0.009) 2.203 3.954 ( -2.441 -1.042 -0.988) 2.832 4.142 ( 0.342 1.357 -0.130) 1.405 4.164 ( 0.809 0.634 -1.012) 1.443 4.171 ( 0.073 0.319 0.333) 0.467 4.185 ( 0.896 0.064 0.462) 1.010 4.212 ( 1.079 -0.580 0.831) 1.480 4.221 ( 1.937 -0.383 2.439) 3.138 4.380 ( 0.272 0.173 -1.151) 1.195 4.397 ( -0.814 -0.782 -0.124) 1.135 4.426 ( -1.132 -0.164 -0.989) 1.512 4.445 ( 0.055 -0.758 0.098) 0.766 4.455 ( 0.670 -0.087 0.371) 0.771 4.474 ( 1.051 -0.660 1.119) 1.671 4.511 ( 0.252 1.022 0.305) 1.096 4.529 ( 0.817 -0.054 -0.218) 0.847 4.614 ( 0.690 0.456 -0.426) 0.930 4.635 ( 0.205 -0.399 -0.641) 0.782 7.803 ( -0.054 0.049 -0.046) 0.086 7.808 ( 0.199 -0.191 -0.005) 0.276 9.371 ( -2.102 0.752 0.495) 2.286 9.390 ( -1.149 0.208 -0.155) 1.178 9.573 ( 6.974 0.389 -0.134) 6.986 9.653 ( 6.374 -3.072 -3.347) 7.828 10.036 ( 0.136 1.259 0.140) 1.274 10.108 ( -0.706 -1.647 -0.909) 2.009 10.312 ( -2.811 3.281 1.013) 4.437 10.408 ( -3.424 -1.140 2.485) 4.382 10.938 ( 0.350 0.191 1.403) 1.459 10.948 ( -1.506 -0.097 -1.082) 1.857 ======================= Grid point 12 (9/54) ======================= q-point: ( 0.38 0.25 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 7.236 -0.483 2.250) 7.593 0.842 ( 6.680 -0.515 -4.261) 7.940 0.926 ( 0.622 -3.755 -2.862) 4.762 0.943 ( 0.114 -5.236 -0.157) 5.239 1.028 ( 2.197 3.634 -0.847) 4.330 1.064 ( 3.500 0.784 1.053) 3.738 1.147 ( 1.840 1.534 1.581) 2.871 1.169 ( -2.352 -2.234 1.313) 3.499 1.262 ( 2.536 -0.744 0.962) 2.812 1.273 ( 1.697 -3.062 2.254) 4.164 1.321 ( 1.204 1.419 1.259) 2.247 1.367 ( -2.479 0.767 -2.618) 3.686 1.417 ( 0.807 -3.623 0.847) 3.807 1.475 ( 1.303 0.004 -1.676) 2.123 1.500 ( -0.433 0.277 0.662) 0.838 1.527 ( -2.447 0.799 -4.460) 5.149 1.598 ( -1.959 0.823 2.566) 3.332 1.605 ( -2.532 -0.474 -0.849) 2.712 1.651 ( -0.580 3.894 -0.644) 3.989 1.696 ( 0.197 0.278 -3.057) 3.076 1.733 ( 0.416 0.159 4.344) 4.367 1.743 ( -1.263 0.313 -1.019) 1.653 1.756 ( 4.947 -0.111 4.550) 6.722 1.784 ( 2.332 1.174 -0.849) 2.745 1.829 ( -4.511 0.975 1.255) 4.783 1.877 ( -2.341 1.379 0.014) 2.717 1.909 ( -1.853 -0.257 -1.811) 2.604 1.944 ( 0.388 -1.914 4.398) 4.812 1.988 ( -2.592 2.172 3.727) 5.033 2.011 ( -2.984 0.676 2.507) 3.955 2.070 ( -1.209 1.738 -0.394) 2.154 2.088 ( -0.263 0.764 -1.840) 2.010 2.116 ( -0.576 -1.061 -0.337) 1.254 2.163 ( -1.913 -1.112 2.440) 3.294 2.188 ( -1.157 -0.766 -1.846) 2.309 2.235 ( 1.353 -1.155 0.731) 1.923 2.295 ( 2.295 -0.600 0.046) 2.372 2.321 ( 0.324 -0.917 -1.654) 1.918 2.364 ( 0.759 0.390 0.215) 0.880 2.377 ( 1.024 1.125 -1.133) 1.897 2.440 ( 0.535 -1.241 -0.929) 1.640 2.452 ( -0.535 -2.468 0.069) 2.526 2.490 ( -1.586 -1.380 -5.167) 5.578 2.499 ( 0.523 -0.800 -0.423) 1.045 2.604 ( 1.816 -1.544 1.897) 3.046 2.622 ( 0.085 -1.524 0.403) 1.579 2.704 ( -0.436 0.497 2.448) 2.536 2.727 ( -1.960 0.759 3.781) 4.326 2.747 ( 0.967 3.076 0.264) 3.235 2.772 ( 1.771 4.282 0.264) 4.642 2.798 ( 1.427 2.563 -0.655) 3.006 2.823 ( -1.051 1.683 -2.415) 3.126 2.858 ( -0.953 -1.039 -3.150) 3.451 2.892 ( 0.960 -0.527 0.183) 1.111 2.933 ( -0.734 0.955 -1.619) 2.018 2.973 ( -1.340 -3.564 -1.317) 4.029 2.995 ( -1.379 0.035 -0.413) 1.440 3.056 ( -0.485 -1.726 0.020) 1.793 3.101 ( -2.141 0.958 1.027) 2.560 3.143 ( -2.127 0.219 -0.598) 2.221 3.177 ( -3.094 -1.097 -0.547) 3.328 3.184 ( -2.559 -1.423 -0.555) 2.980 3.382 ( -1.382 3.449 -0.915) 3.827 3.494 ( -2.209 -1.385 0.108) 2.610 3.667 ( -0.602 1.029 0.657) 1.361 3.748 ( -0.943 -2.558 1.936) 3.344 3.874 ( -0.990 1.364 0.120) 1.689 3.907 ( -1.823 -0.375 -0.737) 2.002 4.143 ( -0.175 2.395 0.017) 2.401 4.169 ( 0.437 0.793 -0.379) 0.981 4.183 ( 0.905 -0.316 -0.228) 0.985 4.200 ( 0.542 -0.040 0.146) 0.563 4.236 ( 0.856 -0.429 1.014) 1.394 4.266 ( 1.202 -0.165 1.532) 1.954 4.360 ( -0.850 0.370 -1.436) 1.709 4.385 ( -0.208 0.047 -0.827) 0.854 4.408 ( -0.527 -1.869 0.229) 1.955 4.441 ( 0.050 -1.408 -0.549) 1.512 4.472 ( 0.323 0.315 0.909) 1.015 4.488 ( 0.145 -0.137 0.230) 0.304 4.525 ( 0.685 0.836 0.787) 1.337 4.544 ( 0.701 -0.163 -0.068) 0.722 4.622 ( 0.481 0.324 -0.436) 0.726 4.635 ( 0.251 -0.206 -0.388) 0.507 7.802 ( 0.010 0.124 -0.051) 0.135 7.811 ( 0.120 -0.234 -0.030) 0.264 9.340 ( -1.357 1.023 0.072) 1.701 9.365 ( -1.149 0.112 -0.224) 1.176 9.684 ( 4.690 0.194 0.177) 4.697 9.731 ( 3.852 -1.640 -1.503) 4.448 10.041 ( 0.195 0.937 0.221) 0.983 10.093 ( -0.362 -1.177 -0.401) 1.295 10.276 ( -1.682 2.270 0.459) 2.863 10.370 ( -1.855 -1.784 0.703) 2.668 10.912 ( -1.204 1.012 -0.917) 1.820 10.953 ( 0.146 -0.723 0.918) 1.178 ======================= Grid point 13 (10/54) ======================= q-point: (-0.50 0.25 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.839 ( 0.000 -2.821 0.000) 2.821 0.875 ( 0.000 -2.944 0.000) 2.944 0.927 ( -0.000 -1.675 -0.000) 1.675 0.930 ( 0.000 -4.503 0.000) 4.503 1.053 ( -0.000 5.149 0.000) 5.149 1.111 ( 0.000 1.189 0.000) 1.189 1.175 ( 0.000 2.072 0.000) 2.072 1.205 ( -0.000 -5.055 -0.000) 5.055 1.230 ( 0.000 0.883 0.000) 0.883 1.274 ( 0.000 -2.524 -0.000) 2.524 1.364 ( 0.000 -3.832 0.000) 3.832 1.374 ( -0.000 -2.976 -0.000) 2.976 1.412 ( 0.000 2.162 -0.000) 2.162 1.440 ( 0.000 2.515 0.000) 2.515 1.493 ( 0.000 2.374 -0.000) 2.374 1.507 ( 0.000 -0.583 -0.000) 0.583 1.556 ( 0.000 2.328 0.000) 2.328 1.608 ( 0.000 -4.601 -0.000) 4.601 1.639 ( 0.000 5.898 0.000) 5.898 1.648 ( 0.000 2.063 0.000) 2.063 1.714 ( 0.000 -0.128 0.000) 0.128 1.775 ( 0.000 -1.555 -0.000) 1.555 1.781 ( 0.000 -0.707 -0.000) 0.707 1.798 ( 0.000 0.243 0.000) 0.243 1.869 ( -0.000 2.288 0.000) 2.288 1.872 ( 0.000 1.310 -0.000) 1.310 1.897 ( 0.000 2.685 -0.000) 2.685 1.944 ( 0.000 -0.479 0.000) 0.479 1.962 ( -0.000 -1.054 -0.000) 1.054 2.018 ( 0.000 -1.661 0.000) 1.661 2.021 ( 0.000 1.325 -0.000) 1.325 2.099 ( 0.000 -2.246 -0.000) 2.246 2.126 ( 0.000 -1.042 0.000) 1.042 2.156 ( 0.000 0.084 0.000) 0.084 2.221 ( -0.000 0.177 -0.000) 0.177 2.222 ( 0.000 2.148 0.000) 2.148 2.306 ( 0.000 -0.363 0.000) 0.363 2.316 ( 0.000 -0.834 0.000) 0.834 2.371 ( 0.000 3.167 -0.000) 3.167 2.385 ( 0.000 0.839 0.000) 0.839 2.399 ( 0.000 -2.327 -0.000) 2.327 2.443 ( 0.000 -2.612 0.000) 2.612 2.454 ( 0.000 -0.159 0.000) 0.159 2.520 ( 0.000 -3.276 -0.000) 3.276 2.623 ( 0.000 -0.707 -0.000) 0.707 2.656 ( 0.000 -2.130 -0.000) 2.130 2.701 ( 0.000 2.151 0.000) 2.151 2.708 ( 0.000 0.368 -0.000) 0.368 2.782 ( 0.000 1.608 -0.000) 1.608 2.788 ( 0.000 -0.373 0.000) 0.373 2.797 ( 0.000 1.735 -0.000) 1.735 2.800 ( 0.000 2.893 -0.000) 2.893 2.815 ( 0.000 2.866 0.000) 2.866 2.898 ( 0.000 -0.060 0.000) 0.060 2.935 ( 0.000 -1.207 0.000) 1.207 2.945 ( 0.000 -1.684 0.000) 1.684 2.988 ( 0.000 0.542 -0.000) 0.542 3.065 ( -0.000 -3.125 0.000) 3.125 3.089 ( 0.000 1.613 -0.000) 1.613 3.120 ( 0.000 -0.979 0.000) 0.979 3.136 ( 0.000 -0.487 -0.000) 0.487 3.153 ( 0.000 -0.481 0.000) 0.481 3.365 ( 0.000 3.200 -0.000) 3.200 3.475 ( 0.000 -1.463 -0.000) 1.463 3.663 ( 0.000 0.895 0.000) 0.895 3.746 ( 0.000 -2.721 0.000) 2.721 3.865 ( 0.000 1.165 0.000) 1.165 3.886 ( 0.000 -0.043 0.000) 0.043 4.140 ( 0.000 2.910 0.000) 2.910 4.172 ( 0.000 0.609 0.000) 0.609 4.191 ( 0.000 -0.704 0.000) 0.704 4.206 ( 0.000 -0.058 0.000) 0.058 4.250 ( 0.000 -0.159 -0.000) 0.159 4.283 ( 0.000 0.183 0.000) 0.183 4.344 ( 0.000 0.454 0.000) 0.454 4.379 ( 0.000 1.041 0.000) 1.041 4.405 ( 0.000 -3.420 0.000) 3.420 4.440 ( 0.000 -1.582 -0.000) 1.582 4.479 ( 0.000 0.351 0.000) 0.351 4.490 ( 0.000 0.238 0.000) 0.238 4.536 ( 0.000 0.683 0.000) 0.683 4.550 ( 0.000 -0.209 -0.000) 0.209 4.625 ( 0.000 0.347 -0.000) 0.347 4.637 ( 0.000 -0.170 0.000) 0.170 7.802 ( 0.000 0.148 -0.000) 0.148 7.812 ( 0.000 -0.244 0.000) 0.244 9.328 ( 0.000 1.130 0.000) 1.130 9.353 ( 0.000 0.163 0.000) 0.163 9.729 ( 0.000 0.032 0.000) 0.032 9.761 ( 0.000 -1.140 0.000) 1.140 10.044 ( 0.000 0.828 0.000) 0.828 10.089 ( 0.000 -0.998 0.000) 0.998 10.262 ( 0.000 1.883 0.000) 1.883 10.355 ( 0.000 -2.125 0.000) 2.125 10.897 ( 0.000 1.526 0.000) 1.526 10.958 ( 0.000 -1.059 0.000) 1.059 ======================= Grid point 18 (11/54) ======================= q-point: ( 0.00 -0.50 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.510 ( 0.000 -11.526 0.000) 11.526 0.510 ( 0.000 11.526 0.000) 11.526 0.644 ( 0.000 -15.066 0.000) 15.066 0.644 ( 0.000 15.066 0.000) 15.066 0.837 ( 0.000 -13.544 0.000) 13.544 0.837 ( 0.000 13.544 0.000) 13.544 1.162 ( 0.000 -0.201 0.000) 0.201 1.162 ( 0.000 0.201 0.000) 0.201 1.176 ( 0.000 -1.432 0.000) 1.432 1.176 ( 0.000 1.432 0.000) 1.432 1.251 ( 0.000 -6.257 0.000) 6.257 1.251 ( 0.000 6.257 0.000) 6.257 1.440 ( 0.000 -1.745 0.000) 1.745 1.440 ( 0.000 1.745 0.000) 1.745 1.511 ( 0.000 -2.910 0.000) 2.910 1.511 ( 0.000 2.910 0.000) 2.910 1.585 ( 0.000 -2.510 0.000) 2.510 1.585 ( 0.000 2.510 0.000) 2.510 1.695 ( 0.000 -4.371 0.000) 4.371 1.695 ( 0.000 4.371 0.000) 4.371 1.854 ( 0.000 -0.969 0.000) 0.969 1.854 ( 0.000 0.969 0.000) 0.969 1.893 ( 0.000 -5.150 0.000) 5.150 1.893 ( 0.000 5.150 0.000) 5.150 1.991 ( 0.000 -2.569 0.000) 2.569 1.991 ( 0.000 2.569 0.000) 2.569 2.035 ( 0.000 -1.218 0.000) 1.218 2.035 ( 0.000 1.218 0.000) 1.218 2.081 ( 0.000 -0.415 0.000) 0.415 2.081 ( 0.000 0.415 0.000) 0.415 2.112 ( 0.000 -1.254 0.000) 1.254 2.112 ( 0.000 1.254 0.000) 1.254 2.174 ( 0.000 -2.295 0.000) 2.295 2.174 ( 0.000 2.295 0.000) 2.295 2.211 ( 0.000 -0.545 0.000) 0.545 2.211 ( 0.000 0.545 0.000) 0.545 2.293 ( 0.000 -1.180 0.000) 1.180 2.293 ( 0.000 1.180 0.000) 1.180 2.394 ( 0.000 -1.571 0.000) 1.571 2.394 ( 0.000 1.571 0.000) 1.571 2.436 ( 0.000 -5.024 0.000) 5.024 2.436 ( 0.000 5.024 0.000) 5.024 2.472 ( 0.000 -2.782 0.000) 2.782 2.472 ( 0.000 2.782 0.000) 2.782 2.510 ( 0.000 -1.321 0.000) 1.321 2.510 ( 0.000 1.321 0.000) 1.321 2.660 ( 0.000 -0.822 0.000) 0.822 2.660 ( 0.000 0.822 0.000) 0.822 2.741 ( 0.000 -0.042 0.000) 0.042 2.741 ( 0.000 0.042 0.000) 0.042 2.839 ( 0.000 -4.338 0.000) 4.338 2.839 ( 0.000 4.338 0.000) 4.338 2.887 ( 0.000 -1.814 0.000) 1.814 2.887 ( 0.000 1.814 0.000) 1.814 2.994 ( 0.000 -3.027 0.000) 3.027 2.994 ( 0.000 3.027 0.000) 3.027 3.138 ( 0.000 -2.562 0.000) 2.562 3.138 ( 0.000 2.562 0.000) 2.562 3.220 ( 0.000 -1.622 0.000) 1.622 3.220 ( 0.000 1.622 0.000) 1.622 3.299 ( 0.000 -1.913 0.000) 1.913 3.299 ( 0.000 1.913 0.000) 1.913 3.583 ( 0.000 -4.728 0.000) 4.728 3.583 ( 0.000 4.728 0.000) 4.728 3.709 ( 0.000 -0.179 0.000) 0.179 3.709 ( 0.000 0.179 0.000) 0.179 3.984 ( 0.000 -2.044 0.000) 2.044 3.984 ( 0.000 2.044 0.000) 2.044 4.135 ( 0.000 -0.471 0.000) 0.471 4.135 ( 0.000 0.471 0.000) 0.471 4.160 ( 0.000 -0.068 0.000) 0.068 4.160 ( 0.000 0.068 0.000) 0.068 4.186 ( 0.000 -0.492 0.000) 0.492 4.186 ( 0.000 0.492 0.000) 0.492 4.372 ( 0.000 -0.643 0.000) 0.643 4.372 ( 0.000 0.643 0.000) 0.643 4.430 ( 0.000 -0.087 0.000) 0.087 4.430 ( 0.000 0.087 0.000) 0.087 4.457 ( 0.000 -0.106 0.000) 0.106 4.457 ( 0.000 0.106 0.000) 0.106 4.520 ( 0.000 -0.570 0.000) 0.570 4.520 ( 0.000 0.570 0.000) 0.570 4.622 ( 0.000 -0.915 0.000) 0.915 4.622 ( 0.000 0.915 0.000) 0.915 7.806 ( 0.000 -0.064 0.000) 0.064 7.806 ( 0.000 0.064 0.000) 0.064 9.374 ( 0.000 -0.244 0.000) 0.244 9.374 ( 0.000 0.244 0.000) 0.244 9.480 ( 0.000 -3.690 0.000) 3.690 9.480 ( 0.000 3.690 0.000) 3.690 10.084 ( 0.000 -2.956 0.000) 2.956 10.084 ( 0.000 2.956 0.000) 2.956 10.445 ( 0.000 -1.673 0.000) 1.673 10.445 ( 0.000 1.673 0.000) 1.673 10.950 ( 0.000 -2.525 0.000) 2.525 10.950 ( 0.000 2.525 0.000) 2.525 ======================= Grid point 20 (12/54) ======================= q-point: ( 0.12 -0.50 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.579 ( 6.607 -9.504 0.991) 11.618 0.579 ( 6.607 9.504 0.991) 11.618 0.672 ( 1.648 -13.120 4.964) 14.124 0.672 ( 1.648 13.120 4.964) 14.124 0.955 ( 7.663 -8.182 4.491) 12.076 0.955 ( 7.663 8.182 4.491) 12.076 1.156 ( 0.952 -2.153 -2.346) 3.323 1.156 ( 0.952 2.153 -2.346) 3.323 1.197 ( 2.898 -2.279 -1.287) 3.905 1.197 ( 2.898 2.279 -1.287) 3.905 1.228 ( -0.178 -7.276 -2.984) 7.866 1.228 ( -0.178 7.276 -2.984) 7.866 1.451 ( -2.239 -3.807 1.310) 4.607 1.451 ( -2.239 3.807 1.310) 4.607 1.510 ( 1.175 -3.966 2.688) 4.932 1.510 ( 1.175 3.966 2.688) 4.932 1.547 ( -1.059 -2.371 -1.243) 2.879 1.547 ( -1.059 2.371 -1.243) 2.879 1.721 ( -1.225 -3.179 1.169) 3.602 1.721 ( -1.225 3.179 1.169) 3.602 1.812 ( -1.336 -2.153 0.212) 2.543 1.812 ( -1.336 2.153 0.212) 2.543 1.905 ( -3.763 -1.747 -2.411) 4.798 1.905 ( -3.763 1.747 -2.411) 4.798 1.962 ( -0.316 -1.476 0.528) 1.599 1.962 ( -0.316 1.476 0.528) 1.599 1.992 ( -1.449 -2.827 0.060) 3.177 1.992 ( -1.449 2.827 0.060) 3.177 2.033 ( -2.613 -0.826 -1.349) 3.054 2.033 ( -2.613 0.826 -1.349) 3.054 2.136 ( -2.332 -2.157 -0.204) 3.183 2.136 ( -2.332 2.157 -0.204) 3.183 2.181 ( 1.027 -0.148 -1.707) 1.997 2.181 ( 1.027 0.148 -1.707) 1.997 2.221 ( 1.758 -2.585 0.998) 3.282 2.221 ( 1.758 2.585 0.998) 3.282 2.281 ( -1.321 -1.129 2.472) 3.022 2.281 ( -1.321 1.129 2.472) 3.022 2.395 ( -1.794 -2.623 -2.528) 4.060 2.395 ( -1.794 2.623 -2.528) 4.060 2.427 ( 0.408 -2.813 -1.668) 3.295 2.427 ( 0.408 2.813 -1.668) 3.295 2.466 ( 1.154 -0.959 -0.281) 1.527 2.466 ( 1.154 0.959 -0.281) 1.527 2.528 ( 1.111 -2.467 3.022) 4.057 2.528 ( 1.111 2.467 3.022) 4.057 2.681 ( 1.534 -0.768 0.697) 1.852 2.681 ( 1.534 0.768 0.697) 1.852 2.754 ( 1.112 -1.332 0.299) 1.761 2.754 ( 1.112 1.332 0.299) 1.761 2.838 ( -0.245 -3.716 -0.192) 3.729 2.838 ( -0.245 3.716 -0.192) 3.729 2.880 ( -0.950 -1.462 1.086) 2.054 2.880 ( -0.950 1.462 1.086) 2.054 2.992 ( 0.210 -3.033 -1.022) 3.208 2.992 ( 0.210 3.033 -1.022) 3.208 3.107 ( -2.810 -1.498 -0.841) 3.293 3.107 ( -2.810 1.498 -0.841) 3.293 3.218 ( -0.990 -0.514 0.712) 1.323 3.218 ( -0.990 0.514 0.712) 1.323 3.279 ( -1.771 -1.327 -1.440) 2.640 3.279 ( -1.771 1.327 -1.440) 2.640 3.556 ( -2.298 -4.633 -1.088) 5.285 3.556 ( -2.298 4.633 -1.088) 5.285 3.708 ( -0.750 -1.253 1.698) 2.239 3.708 ( -0.750 1.253 1.698) 2.239 3.964 ( -1.593 -2.069 -0.593) 2.677 3.964 ( -1.593 2.069 -0.593) 2.677 4.149 ( 0.852 -0.606 0.633) 1.223 4.149 ( 0.852 0.606 0.633) 1.223 4.164 ( 0.564 -0.046 0.551) 0.789 4.164 ( 0.564 0.046 0.551) 0.789 4.189 ( 0.256 -0.531 0.244) 0.638 4.189 ( 0.256 0.531 0.244) 0.638 4.383 ( 0.713 -0.755 0.106) 1.044 4.383 ( 0.713 0.755 0.106) 1.044 4.436 ( 0.332 -0.401 0.877) 1.019 4.436 ( 0.332 0.401 0.877) 1.019 4.451 ( -0.215 -0.067 -1.050) 1.074 4.451 ( -0.215 0.067 -1.050) 1.074 4.519 ( 0.065 -0.401 -0.115) 0.422 4.519 ( 0.065 0.401 -0.115) 0.422 4.622 ( 0.197 -0.851 -0.340) 0.937 4.622 ( 0.197 0.851 -0.340) 0.937 7.805 ( -0.056 -0.039 -0.020) 0.071 7.805 ( -0.056 0.039 -0.020) 0.071 9.399 ( 0.680 -0.062 0.682) 0.965 9.399 ( 0.680 0.062 0.682) 0.965 9.497 ( 4.089 -3.231 -2.041) 5.597 9.497 ( 4.089 3.231 -2.041) 5.597 10.079 ( -0.335 -2.692 -0.432) 2.747 10.079 ( -0.335 2.692 -0.432) 2.747 10.421 ( -3.007 -2.193 1.706) 4.094 10.421 ( -3.007 2.193 1.706) 4.094 10.950 ( -0.237 -1.858 0.247) 1.890 10.950 ( -0.237 1.858 0.247) 1.890 ======================= Grid point 22 (13/54) ======================= q-point: ( 0.25 -0.50 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 4.077 -8.899 5.966) 11.463 0.709 ( 4.077 8.899 5.966) 11.463 0.783 ( 8.097 -5.739 -1.867) 10.099 0.783 ( 8.097 5.739 -1.867) 10.099 1.042 ( 1.555 -1.440 -1.055) 2.367 1.042 ( 1.555 1.440 -1.055) 2.367 1.168 ( 1.626 -2.876 -2.976) 4.447 1.168 ( 1.626 2.876 -2.976) 4.447 1.202 ( 1.227 -3.049 -1.189) 3.495 1.202 ( 1.227 3.049 -1.189) 3.495 1.315 ( 3.285 -2.686 3.908) 5.769 1.315 ( 3.285 2.686 3.908) 5.769 1.424 ( 0.970 -3.665 1.643) 4.132 1.424 ( 0.970 3.665 1.643) 4.132 1.520 ( -0.345 -4.051 1.358) 4.286 1.520 ( -0.345 4.051 1.358) 4.286 1.595 ( 3.015 -3.625 2.764) 5.465 1.595 ( 3.015 3.625 2.764) 5.465 1.661 ( -2.048 -2.401 -1.522) 3.504 1.661 ( -2.048 2.401 -1.522) 3.504 1.771 ( -3.896 -2.675 -4.097) 6.255 1.771 ( -3.896 2.675 -4.097) 6.255 1.819 ( -2.745 -2.157 0.711) 3.562 1.819 ( -2.745 2.157 0.711) 3.562 1.923 ( -5.010 -0.299 -0.765) 5.077 1.923 ( -5.010 0.299 -0.765) 5.077 1.962 ( -0.429 -2.393 2.305) 3.351 1.962 ( -0.429 2.393 2.305) 3.351 2.034 ( -1.057 -1.336 -1.477) 2.255 2.034 ( -1.057 1.336 -1.477) 2.255 2.074 ( -1.216 -3.857 2.699) 4.862 2.074 ( -1.216 3.857 2.699) 4.862 2.180 ( -1.142 -0.761 -1.274) 1.872 2.180 ( -1.142 0.761 -1.274) 1.872 2.218 ( -2.122 -1.510 0.594) 2.671 2.218 ( -2.122 1.510 0.594) 2.671 2.296 ( 0.596 -1.606 0.404) 1.760 2.296 ( 0.596 1.606 0.404) 1.760 2.343 ( -0.116 -2.087 -1.856) 2.795 2.343 ( -0.116 2.087 -1.856) 2.795 2.425 ( 0.484 -1.039 -0.397) 1.213 2.425 ( 0.484 1.039 -0.397) 1.213 2.488 ( 1.328 -1.728 -0.479) 2.231 2.488 ( 1.328 1.728 -0.479) 2.231 2.584 ( 1.845 -2.286 0.793) 3.043 2.584 ( 1.845 2.286 0.793) 3.043 2.703 ( -0.143 -0.486 1.872) 1.939 2.703 ( -0.143 0.486 1.872) 1.939 2.788 ( 2.458 -1.839 0.333) 3.088 2.788 ( 2.458 1.839 0.333) 3.088 2.830 ( -0.054 -0.979 -0.367) 1.047 2.830 ( -0.054 0.979 -0.367) 1.047 2.869 ( -0.650 -2.276 -0.465) 2.412 2.869 ( -0.650 2.276 -0.465) 2.412 2.980 ( -0.812 -2.432 -2.042) 3.278 2.980 ( -0.812 2.432 -2.042) 3.278 3.042 ( -3.059 -0.472 -0.431) 3.125 3.042 ( -3.059 0.472 -0.431) 3.125 3.187 ( -3.035 -2.452 1.053) 4.041 3.187 ( -3.035 2.452 1.053) 4.041 3.220 ( -2.873 -0.917 -2.040) 3.641 3.220 ( -2.873 0.917 -2.040) 3.641 3.500 ( -2.698 -3.701 -1.208) 4.736 3.500 ( -2.698 3.701 -1.208) 4.736 3.706 ( -1.142 -2.047 2.216) 3.225 3.706 ( -1.142 2.047 2.216) 3.225 3.928 ( -1.865 -1.557 -0.368) 2.457 3.928 ( -1.865 1.557 -0.368) 2.457 4.163 ( 0.914 -0.658 -0.782) 1.371 4.163 ( 0.914 0.658 -0.782) 1.371 4.186 ( 0.644 -0.320 0.440) 0.843 4.186 ( 0.644 0.320 0.440) 0.843 4.207 ( 1.226 -0.645 1.785) 2.260 4.207 ( 1.226 0.645 1.785) 2.260 4.384 ( -0.536 -0.403 -0.245) 0.713 4.384 ( -0.536 0.403 -0.245) 0.713 4.430 ( -0.636 -0.613 -1.111) 1.419 4.430 ( -0.636 0.613 -1.111) 1.419 4.461 ( 0.977 -0.566 1.036) 1.532 4.461 ( 0.977 0.566 1.036) 1.532 4.525 ( 0.586 -0.463 0.028) 0.748 4.525 ( 0.586 0.463 0.028) 0.748 4.625 ( 0.430 -0.602 -0.488) 0.886 4.625 ( 0.430 0.602 -0.488) 0.886 7.805 ( 0.068 -0.133 -0.014) 0.150 7.805 ( 0.068 0.133 -0.014) 0.150 9.386 ( -1.743 -0.615 0.437) 1.899 9.386 ( -1.743 0.615 0.437) 1.899 9.598 ( 7.152 -2.281 -1.693) 7.696 9.598 ( 7.152 2.281 -1.693) 7.696 10.070 ( -0.272 -2.083 -0.287) 2.120 10.070 ( -0.272 2.083 -0.287) 2.120 10.372 ( -3.358 -2.599 1.134) 4.395 10.372 ( -3.358 2.599 1.134) 4.395 10.944 ( -0.593 -0.329 0.238) 0.719 10.944 ( -0.593 0.329 0.238) 0.719 ======================= Grid point 24 (14/54) ======================= q-point: ( 0.38 -0.50 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.796 ( 1.480 -3.278 2.466) 4.361 0.796 ( 1.480 3.278 2.466) 4.361 0.878 ( 4.846 -0.405 -4.123) 6.376 0.878 ( 4.846 0.405 -4.123) 6.376 1.092 ( 3.927 -0.220 0.890) 4.033 1.092 ( 3.927 0.220 0.890) 4.033 1.161 ( -0.257 -2.882 -0.560) 2.947 1.161 ( -0.257 2.882 -0.560) 2.947 1.217 ( 0.616 -2.182 -0.484) 2.319 1.217 ( 0.616 2.182 -0.484) 2.319 1.356 ( 0.522 -2.140 0.937) 2.394 1.356 ( 0.522 2.140 0.937) 2.394 1.432 ( -0.037 -3.979 1.090) 4.125 1.432 ( -0.037 3.979 1.090) 4.125 1.518 ( -1.314 -1.168 -0.545) 1.841 1.518 ( -1.314 1.168 -0.545) 1.841 1.605 ( -3.202 -0.984 -1.636) 3.728 1.605 ( -3.202 0.984 -1.636) 3.728 1.691 ( 2.492 -0.854 -1.760) 3.169 1.691 ( 2.492 0.854 -1.760) 3.169 1.748 ( 2.327 -1.234 3.165) 4.118 1.748 ( 2.327 1.234 3.165) 4.118 1.781 ( -2.133 -1.658 2.265) 3.525 1.781 ( -2.133 1.658 2.265) 3.525 1.853 ( -0.034 -2.016 0.404) 2.056 1.853 ( -0.034 2.016 0.404) 2.056 1.921 ( -2.954 -1.098 -0.895) 3.276 1.921 ( -2.954 1.098 -0.895) 3.276 2.015 ( -2.963 -0.779 2.814) 4.160 2.015 ( -2.963 0.779 2.814) 4.160 2.083 ( -1.112 -1.649 1.286) 2.368 2.083 ( -1.112 1.649 1.286) 2.368 2.137 ( -0.331 -2.410 -0.875) 2.586 2.137 ( -0.331 2.410 -0.875) 2.586 2.209 ( 0.977 -1.793 -0.149) 2.047 2.209 ( 0.977 1.793 -0.149) 2.047 2.295 ( 0.445 -1.086 -0.090) 1.178 2.295 ( 0.445 1.086 -0.090) 1.178 2.370 ( 1.923 -0.934 -0.230) 2.150 2.370 ( 1.923 0.934 -0.230) 2.150 2.437 ( 0.851 -0.340 -0.214) 0.941 2.437 ( 0.851 0.340 -0.214) 0.941 2.478 ( -1.554 -0.280 -3.904) 4.212 2.478 ( -1.554 0.280 -3.904) 4.212 2.598 ( 0.538 -0.687 1.616) 1.837 2.598 ( 0.538 0.687 1.616) 1.837 2.717 ( -1.133 -0.785 4.737) 4.933 2.717 ( -1.133 0.785 4.737) 4.933 2.813 ( -0.537 -2.568 -2.688) 3.757 2.813 ( -0.537 2.568 -2.688) 3.757 2.833 ( 1.204 -0.911 -0.683) 1.657 2.833 ( 1.204 0.911 -0.683) 1.657 2.865 ( 0.994 -1.641 -1.485) 2.426 2.865 ( 0.994 1.641 -1.485) 2.426 2.935 ( -1.065 -0.666 -1.753) 2.156 2.935 ( -1.065 0.666 -1.753) 2.156 3.010 ( -1.083 -1.948 0.792) 2.365 3.010 ( -1.083 1.948 0.792) 2.365 3.136 ( -2.875 -2.284 0.986) 3.801 3.136 ( -2.875 2.284 0.986) 3.801 3.161 ( -1.966 -1.169 -1.509) 2.740 3.161 ( -1.966 1.169 -1.509) 2.740 3.450 ( -1.838 -3.192 -0.693) 3.749 3.450 ( -1.838 3.192 -0.693) 3.749 3.699 ( -0.981 -2.313 1.372) 2.863 3.699 ( -0.981 2.313 1.372) 2.863 3.896 ( -1.360 -0.832 -0.241) 1.612 3.896 ( -1.360 0.832 -0.241) 1.612 4.172 ( 0.662 -0.799 -0.613) 1.205 4.172 ( 0.662 0.799 -0.613) 1.205 4.195 ( 0.240 -0.892 0.202) 0.946 4.195 ( 0.240 0.892 0.202) 0.946 4.246 ( 1.348 -1.629 1.526) 2.608 4.246 ( 1.348 1.629 1.526) 2.608 4.367 ( -0.850 -0.726 -0.473) 1.214 4.367 ( -0.850 0.726 -0.473) 1.214 4.413 ( -0.336 -1.361 -0.816) 1.622 4.413 ( -0.336 1.361 -0.816) 1.622 4.481 ( 0.418 -0.520 0.648) 0.930 4.481 ( 0.418 0.520 0.648) 0.930 4.538 ( 0.621 -0.453 0.223) 0.801 4.538 ( 0.621 0.453 0.223) 0.801 4.630 ( 0.376 -0.378 -0.362) 0.644 4.630 ( 0.376 0.378 -0.362) 0.644 7.806 ( 0.069 -0.244 -0.030) 0.255 7.806 ( 0.069 0.244 -0.030) 0.255 9.359 ( -1.256 -0.771 0.159) 1.482 9.359 ( -1.256 0.771 0.159) 1.482 9.699 ( 4.501 -1.392 -0.687) 4.761 9.699 ( 4.501 1.392 -0.687) 4.761 10.066 ( -0.060 -1.521 -0.043) 1.523 10.066 ( -0.060 1.521 -0.043) 1.523 10.326 ( -2.037 -2.659 0.176) 3.355 10.326 ( -2.037 2.659 0.176) 3.355 10.934 ( -0.489 -1.168 0.130) 1.273 10.934 ( -0.489 1.168 0.130) 1.273 ======================= Grid point 26 (15/54) ======================= q-point: (-0.50 -0.50 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.000 -1.137 0.000) 1.137 0.812 ( 0.000 1.137 0.000) 1.137 0.905 ( 0.000 -0.408 0.000) 0.408 0.905 ( 0.000 0.408 0.000) 0.408 1.127 ( 0.000 -0.464 0.000) 0.464 1.127 ( 0.000 0.464 -0.000) 0.464 1.186 ( 0.000 -3.517 0.000) 3.517 1.186 ( 0.000 3.517 0.000) 3.517 1.222 ( 0.000 -2.482 0.000) 2.482 1.222 ( 0.000 2.482 -0.000) 2.482 1.329 ( 0.000 -1.201 0.000) 1.201 1.329 ( 0.000 1.201 0.000) 1.201 1.462 ( 0.000 -2.467 -0.000) 2.467 1.462 ( 0.000 2.467 0.000) 2.467 1.514 ( 0.000 -3.610 -0.000) 3.610 1.514 ( -0.000 3.610 -0.000) 3.610 1.554 ( 0.000 -1.528 0.000) 1.528 1.554 ( 0.000 1.528 0.000) 1.528 1.692 ( 0.000 -1.651 0.000) 1.651 1.692 ( 0.000 1.651 0.000) 1.651 1.742 ( 0.000 -1.943 -0.000) 1.943 1.742 ( 0.000 1.943 0.000) 1.943 1.779 ( 0.000 -2.727 -0.000) 2.727 1.779 ( 0.000 2.727 0.000) 2.727 1.894 ( 0.000 -0.491 0.000) 0.491 1.894 ( 0.000 0.491 0.000) 0.491 1.938 ( -0.000 -1.952 -0.000) 1.952 1.938 ( 0.000 1.952 0.000) 1.952 1.959 ( -0.000 -2.981 -0.000) 2.981 1.959 ( 0.000 2.981 0.000) 2.981 2.054 ( 0.000 -1.781 0.000) 1.781 2.054 ( 0.000 1.781 -0.000) 1.781 2.142 ( 0.000 -1.457 0.000) 1.457 2.142 ( 0.000 1.457 0.000) 1.457 2.244 ( 0.000 -1.112 -0.000) 1.112 2.244 ( 0.000 1.112 0.000) 1.112 2.303 ( 0.000 -0.003 0.000) 0.003 2.303 ( 0.000 0.003 -0.000) 0.003 2.379 ( 0.000 -0.628 0.000) 0.628 2.379 ( 0.000 0.628 0.000) 0.628 2.428 ( 0.000 -3.517 -0.000) 3.517 2.428 ( 0.000 3.517 -0.000) 3.517 2.446 ( 0.000 -0.097 0.000) 0.097 2.446 ( 0.000 0.097 0.000) 0.097 2.626 ( 0.000 -0.985 -0.000) 0.985 2.626 ( 0.000 0.985 -0.000) 0.985 2.719 ( 0.000 -0.365 0.000) 0.365 2.719 ( 0.000 0.365 -0.000) 0.365 2.786 ( 0.000 -0.131 -0.000) 0.131 2.786 ( 0.000 0.131 0.000) 0.131 2.836 ( 0.000 -0.718 0.000) 0.718 2.836 ( 0.000 0.718 0.000) 0.718 2.866 ( 0.000 -1.473 0.000) 1.473 2.866 ( 0.000 1.473 0.000) 1.473 2.927 ( 0.000 -0.453 0.000) 0.453 2.927 ( 0.000 0.453 0.000) 0.453 3.006 ( 0.000 -1.923 0.000) 1.923 3.006 ( 0.000 1.923 0.000) 1.923 3.112 ( 0.000 -0.331 0.000) 0.331 3.112 ( 0.000 0.331 0.000) 0.331 3.136 ( 0.000 -0.908 0.000) 0.908 3.136 ( 0.000 0.908 0.000) 0.908 3.430 ( 0.000 -3.131 0.000) 3.131 3.430 ( 0.000 3.131 -0.000) 3.131 3.694 ( 0.000 -2.346 0.000) 2.346 3.694 ( 0.000 2.346 0.000) 2.346 3.881 ( 0.000 -0.487 0.000) 0.487 3.881 ( 0.000 0.487 0.000) 0.487 4.176 ( 0.000 -0.864 0.000) 0.864 4.176 ( 0.000 0.864 -0.000) 0.864 4.198 ( 0.000 -1.144 0.000) 1.144 4.198 ( 0.000 1.144 0.000) 1.144 4.266 ( 0.000 -1.848 0.000) 1.848 4.266 ( 0.000 1.848 0.000) 1.848 4.355 ( 0.000 -1.170 -0.000) 1.170 4.355 ( 0.000 1.170 -0.000) 1.170 4.407 ( 0.000 -1.714 0.000) 1.714 4.407 ( 0.000 1.714 0.000) 1.714 4.487 ( 0.000 -0.408 -0.000) 0.408 4.487 ( 0.000 0.408 0.000) 0.408 4.545 ( 0.000 -0.320 0.000) 0.320 4.545 ( 0.000 0.320 -0.000) 0.320 4.632 ( 0.000 -0.341 0.000) 0.341 4.632 ( 0.000 0.341 0.000) 0.341 7.806 ( 0.000 -0.275 0.000) 0.275 7.806 ( 0.000 0.275 0.000) 0.275 9.348 ( 0.000 -0.751 0.000) 0.751 9.348 ( 0.000 0.751 0.000) 0.751 9.738 ( 0.000 -0.991 0.000) 0.991 9.738 ( 0.000 0.991 -0.000) 0.991 10.066 ( 0.000 -1.293 -0.000) 1.293 10.066 ( 0.000 1.293 0.000) 1.293 10.307 ( 0.000 -2.636 0.000) 2.636 10.307 ( 0.000 2.636 0.000) 2.636 10.930 ( 0.000 -1.728 0.000) 1.728 10.930 ( 0.000 1.728 -0.000) 1.728 ======================= Grid point 45 (16/54) ======================= q-point: ( 0.00 0.00 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.321 ( -2.283 0.000 14.672) 14.849 0.364 ( -4.239 0.000 16.829) 17.355 0.614 ( 4.071 0.000 24.806) 25.137 0.782 ( 0.955 0.000 0.472) 1.065 0.951 ( 1.012 0.000 -8.604) 8.663 1.009 ( 1.674 0.000 -6.958) 7.157 1.063 ( -2.372 0.000 -1.674) 2.903 1.155 ( 2.590 0.000 0.714) 2.687 1.166 ( 3.698 0.000 0.285) 3.709 1.204 ( -0.798 0.000 1.398) 1.610 1.289 ( -1.754 0.000 3.210) 3.658 1.356 ( -0.596 0.000 -4.014) 4.058 1.437 ( -4.659 0.000 4.324) 6.357 1.450 ( 3.867 0.000 0.675) 3.925 1.505 ( 1.122 0.000 0.456) 1.211 1.566 ( 1.388 0.000 -1.746) 2.230 1.577 ( -2.280 0.000 -4.857) 5.366 1.667 ( 1.240 0.000 1.277) 1.780 1.678 ( 1.031 0.000 -1.976) 2.229 1.715 ( -3.828 0.000 -3.093) 4.921 1.789 ( -1.879 0.000 1.053) 2.154 1.850 ( 3.766 0.000 2.554) 4.550 1.880 ( -1.197 0.000 3.440) 3.642 1.916 ( -2.624 0.000 -2.966) 3.960 1.924 ( 1.938 0.000 -1.530) 2.469 1.971 ( -0.681 0.000 -5.208) 5.252 2.008 ( -0.128 0.000 -4.426) 4.428 2.033 ( 3.248 0.000 1.407) 3.539 2.062 ( 2.970 0.000 1.710) 3.427 2.072 ( -1.281 0.000 -5.475) 5.623 2.076 ( -3.625 0.000 4.099) 5.472 2.094 ( 2.985 0.000 -0.169) 2.989 2.125 ( 1.492 0.000 0.861) 1.722 2.178 ( 0.718 0.000 -1.139) 1.347 2.181 ( -3.076 0.000 -0.840) 3.189 2.236 ( 0.253 0.000 0.911) 0.945 2.260 ( 0.597 0.000 4.261) 4.303 2.293 ( -2.260 0.000 -0.999) 2.471 2.371 ( -1.571 0.000 -3.586) 3.915 2.398 ( 0.878 0.000 -2.250) 2.415 2.419 ( 1.737 0.000 -2.004) 2.652 2.470 ( -0.980 0.000 0.274) 1.017 2.486 ( -0.275 0.000 0.314) 0.417 2.494 ( 0.332 0.000 1.130) 1.178 2.517 ( -1.485 0.000 -0.880) 1.727 2.598 ( 1.362 0.000 -0.422) 1.426 2.663 ( 1.574 0.000 -1.410) 2.113 2.678 ( 0.429 0.000 7.558) 7.570 2.685 ( 2.635 0.000 -1.391) 2.980 2.753 ( -1.268 0.000 1.744) 2.156 2.797 ( 0.174 0.000 1.014) 1.029 2.816 ( -1.307 0.000 -0.221) 1.326 2.853 ( 1.157 0.000 2.852) 3.078 2.872 ( 1.070 0.000 2.066) 2.327 3.044 ( 0.207 0.000 -4.367) 4.371 3.078 ( -0.582 0.000 0.740) 0.941 3.115 ( 0.653 0.000 -1.656) 1.780 3.145 ( -0.392 0.000 -6.141) 6.153 3.197 ( -0.053 0.000 -0.669) 0.671 3.255 ( 1.624 0.000 1.760) 2.395 3.262 ( 0.902 0.000 -5.162) 5.241 3.323 ( -0.751 0.000 5.857) 5.905 3.329 ( 0.738 0.000 -1.931) 2.067 3.590 ( 1.737 0.000 -5.114) 5.401 3.750 ( -1.560 0.000 4.674) 4.928 3.820 ( 0.084 0.000 6.302) 6.302 3.916 ( -0.283 0.000 -2.252) 2.270 4.050 ( -1.082 0.000 -3.880) 4.028 4.124 ( 0.141 0.000 -0.404) 0.428 4.132 ( 1.674 0.000 0.357) 1.711 4.164 ( -0.921 0.000 0.569) 1.082 4.188 ( 0.269 0.000 0.120) 0.295 4.196 ( -0.215 0.000 1.617) 1.632 4.200 ( -0.626 0.000 1.518) 1.642 4.371 ( -0.662 0.000 0.662) 0.936 4.409 ( 0.608 0.000 1.197) 1.342 4.419 ( 0.318 0.000 -0.752) 0.816 4.427 ( 1.139 0.000 0.445) 1.223 4.471 ( -1.401 0.000 -0.197) 1.415 4.471 ( -0.658 0.000 -0.335) 0.738 4.504 ( -0.608 0.000 0.597) 0.852 4.541 ( -0.646 0.000 1.078) 1.257 4.571 ( 0.544 0.000 -1.843) 1.922 4.623 ( 0.271 0.000 -1.813) 1.833 7.804 ( 0.002 0.000 0.007) 0.007 7.806 ( -0.013 0.000 -0.071) 0.072 9.357 ( -1.185 0.000 0.358) 1.238 9.373 ( 4.367 0.000 -0.283) 4.376 9.458 ( 1.150 0.000 -0.114) 1.155 9.502 ( -3.733 0.000 -1.898) 4.188 10.033 ( -0.333 0.000 1.297) 1.339 10.122 ( 0.186 0.000 -2.880) 2.886 10.361 ( -0.451 0.000 5.026) 5.046 10.568 ( 2.370 0.000 -3.461) 4.195 10.906 ( 1.335 0.000 1.863) 2.292 10.993 ( -0.883 0.000 -1.397) 1.652 ======================= Grid point 46 (17/54) ======================= q-point: ( 0.12 0.00 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.455 ( 3.103 0.000 14.418) 14.748 0.464 ( 6.023 0.000 10.146) 11.800 0.842 ( 6.553 0.000 -6.181) 9.008 0.853 ( 5.265 0.000 0.055) 5.265 0.988 ( 1.048 0.000 -4.777) 4.891 0.988 ( 1.434 0.000 -4.667) 4.883 1.041 ( 5.770 0.000 12.498) 13.766 1.175 ( 0.606 0.000 -3.488) 3.540 1.238 ( 3.953 0.000 -0.901) 4.054 1.264 ( 3.604 0.000 7.161) 8.017 1.307 ( -1.274 0.000 -2.711) 2.995 1.309 ( -1.820 0.000 3.263) 3.736 1.406 ( 2.392 0.000 6.281) 6.721 1.415 ( -3.968 0.000 -2.931) 4.933 1.491 ( -1.590 0.000 -2.336) 2.826 1.554 ( 1.478 0.000 -4.462) 4.701 1.610 ( 1.895 0.000 -1.951) 2.720 1.643 ( -2.792 0.000 3.178) 4.230 1.684 ( 0.155 0.000 0.685) 0.702 1.702 ( 0.747 0.000 -1.880) 2.023 1.734 ( -4.678 0.000 2.181) 5.161 1.788 ( -3.343 0.000 -2.246) 4.028 1.864 ( -5.017 0.000 -7.798) 9.272 1.876 ( -2.603 0.000 2.831) 3.846 1.906 ( -1.949 0.000 -2.928) 3.518 1.945 ( -2.366 0.000 -6.328) 6.756 1.959 ( 2.713 0.000 1.893) 3.308 2.034 ( -2.095 0.000 2.748) 3.455 2.046 ( 0.834 0.000 2.670) 2.797 2.077 ( -1.244 0.000 -0.890) 1.529 2.097 ( 0.890 0.000 0.072) 0.893 2.111 ( -1.437 0.000 3.046) 3.368 2.148 ( -2.230 0.000 -2.377) 3.259 2.183 ( 2.106 0.000 -0.207) 2.116 2.215 ( 3.912 0.000 -0.760) 3.985 2.218 ( 0.876 0.000 1.648) 1.867 2.273 ( -1.826 0.000 -0.358) 1.861 2.297 ( 0.726 0.000 0.366) 0.813 2.363 ( -1.220 0.000 -3.873) 4.060 2.364 ( 3.408 0.000 -0.128) 3.411 2.422 ( 0.037 0.000 0.829) 0.830 2.433 ( -2.142 0.000 -1.775) 2.782 2.473 ( -1.633 0.000 0.643) 1.755 2.500 ( 1.085 0.000 1.163) 1.590 2.533 ( 2.151 0.000 1.357) 2.543 2.603 ( -0.174 0.000 -2.685) 2.691 2.674 ( 0.415 0.000 -1.660) 1.711 2.711 ( 1.149 0.000 -4.354) 4.503 2.728 ( -1.456 0.000 3.306) 3.612 2.746 ( -0.168 0.000 5.404) 5.406 2.790 ( 1.223 0.000 0.732) 1.425 2.817 ( -0.595 0.000 1.880) 1.972 2.885 ( 0.886 0.000 2.120) 2.297 2.894 ( -0.911 0.000 3.193) 3.320 2.977 ( -3.138 0.000 -4.747) 5.691 3.053 ( -2.486 0.000 -2.829) 3.766 3.080 ( -1.717 0.000 -3.045) 3.495 3.114 ( -0.126 0.000 -1.138) 1.145 3.173 ( -1.356 0.000 -1.854) 2.297 3.236 ( 0.030 0.000 -4.144) 4.144 3.263 ( -2.639 0.000 2.346) 3.531 3.317 ( 0.110 0.000 -3.074) 3.076 3.338 ( -2.113 0.000 4.405) 4.885 3.553 ( -1.054 0.000 -6.232) 6.320 3.749 ( -2.594 0.000 5.466) 6.051 3.868 ( -0.308 0.000 6.551) 6.558 3.886 ( -0.978 0.000 -2.170) 2.380 3.989 ( -2.284 0.000 -2.961) 3.740 4.118 ( -0.185 0.000 -0.414) 0.454 4.136 ( -0.132 0.000 -0.942) 0.951 4.177 ( 0.804 0.000 0.810) 1.142 4.187 ( -0.869 0.000 0.661) 1.092 4.209 ( 1.101 0.000 0.463) 1.194 4.220 ( 1.430 0.000 1.641) 2.177 4.367 ( -0.434 0.000 0.526) 0.682 4.412 ( -0.471 0.000 -0.851) 0.973 4.432 ( -0.939 0.000 -0.968) 1.348 4.449 ( 0.514 0.000 -0.668) 0.843 4.450 ( 1.252 0.000 1.767) 2.165 4.478 ( 1.395 0.000 0.992) 1.712 4.505 ( -0.096 0.000 0.772) 0.778 4.538 ( -0.689 0.000 1.514) 1.663 4.574 ( 1.147 0.000 -1.795) 2.130 4.615 ( 0.363 0.000 -1.880) 1.915 7.804 ( -0.155 0.000 -0.068) 0.169 7.805 ( 0.140 0.000 -0.035) 0.144 9.369 ( 1.411 0.000 -0.485) 1.492 9.416 ( -2.022 0.000 0.196) 2.031 9.495 ( 3.282 0.000 1.264) 3.517 9.498 ( 6.729 0.000 -3.712) 7.685 10.037 ( -0.233 0.000 1.427) 1.445 10.104 ( 0.014 0.000 -2.251) 2.251 10.363 ( -2.981 0.000 4.007) 4.994 10.509 ( -3.930 0.000 -2.311) 4.559 10.947 ( 1.227 0.000 2.107) 2.439 10.954 ( -1.777 0.000 -2.136) 2.778 ======================= Grid point 47 (18/54) ======================= q-point: ( 0.25 0.00 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.623 ( 6.147 0.000 0.506) 6.168 0.644 ( 7.563 0.000 7.246) 10.474 0.893 ( 5.011 0.000 -5.203) 7.224 0.913 ( 4.619 0.000 -3.400) 5.736 0.957 ( 3.126 0.000 -6.717) 7.408 1.062 ( 5.733 0.000 4.338) 7.189 1.153 ( -0.540 0.000 1.611) 1.699 1.219 ( 1.767 0.000 2.547) 3.100 1.249 ( -1.097 0.000 -2.519) 2.748 1.283 ( 2.149 0.000 3.155) 3.818 1.303 ( 2.638 0.000 -4.764) 5.446 1.346 ( -2.677 0.000 1.875) 3.269 1.415 ( 5.845 0.000 3.619) 6.875 1.433 ( -2.317 0.000 -1.830) 2.953 1.504 ( -4.188 0.000 -4.963) 6.494 1.558 ( -1.931 0.000 -2.637) 3.268 1.567 ( -1.284 0.000 4.565) 4.743 1.652 ( 2.486 0.000 3.368) 4.186 1.686 ( 0.380 0.000 -0.217) 0.438 1.700 ( 5.456 0.000 3.246) 6.349 1.714 ( -2.962 0.000 4.855) 5.687 1.722 ( -3.665 0.000 -6.115) 7.130 1.751 ( -3.386 0.000 2.338) 4.114 1.798 ( -6.256 0.000 -4.123) 7.492 1.861 ( -0.341 0.000 0.063) 0.347 1.891 ( 2.961 0.000 -5.175) 5.963 1.950 ( -3.449 0.000 -0.132) 3.451 2.007 ( -5.329 0.000 2.101) 5.728 2.021 ( 1.143 0.000 0.218) 1.164 2.081 ( -1.350 0.000 0.893) 1.619 2.083 ( -0.072 0.000 -2.046) 2.048 2.125 ( -2.923 0.000 6.016) 6.688 2.173 ( -4.700 0.000 -1.095) 4.826 2.193 ( -2.168 0.000 -2.097) 3.016 2.205 ( 5.519 0.000 3.035) 6.299 2.211 ( 1.294 0.000 -2.410) 2.735 2.258 ( 0.612 0.000 -0.128) 0.625 2.319 ( 1.768 0.000 -0.893) 1.981 2.343 ( -0.791 0.000 0.561) 0.969 2.382 ( -2.345 0.000 0.784) 2.472 2.404 ( 0.285 0.000 -2.447) 2.463 2.447 ( -0.761 0.000 -2.262) 2.387 2.484 ( 3.545 0.000 3.363) 4.886 2.544 ( 2.920 0.000 0.280) 2.933 2.562 ( -0.291 0.000 -2.630) 2.646 2.593 ( 3.106 0.000 -0.433) 3.136 2.642 ( -1.772 0.000 -2.107) 2.753 2.689 ( 0.645 0.000 -4.096) 4.146 2.720 ( -1.250 0.000 3.827) 4.025 2.797 ( 0.013 0.000 -2.204) 2.205 2.797 ( 1.160 0.000 4.190) 4.348 2.842 ( -0.824 0.000 4.558) 4.632 2.884 ( -1.220 0.000 -3.198) 3.423 2.885 ( -2.042 0.000 0.791) 2.190 2.926 ( -0.587 0.000 2.230) 2.306 2.982 ( 0.669 0.000 -5.042) 5.086 3.042 ( -2.716 0.000 2.068) 3.413 3.082 ( -2.619 0.000 -0.635) 2.695 3.135 ( -1.453 0.000 -1.162) 1.861 3.206 ( -0.909 0.000 -2.204) 2.385 3.214 ( -4.266 0.000 2.599) 4.995 3.288 ( -0.172 0.000 -4.531) 4.534 3.299 ( -4.764 0.000 2.470) 5.366 3.484 ( -0.958 0.000 -6.198) 6.272 3.734 ( -3.304 0.000 4.936) 5.940 3.854 ( -0.685 0.000 -2.108) 2.216 3.890 ( -2.296 0.000 5.598) 6.050 3.929 ( -2.112 0.000 -2.283) 3.110 4.117 ( 0.218 0.000 -0.461) 0.510 4.136 ( 0.827 0.000 -0.862) 1.195 4.179 ( -0.110 0.000 0.563) 0.573 4.193 ( 0.561 0.000 0.235) 0.608 4.235 ( 1.249 0.000 0.329) 1.291 4.248 ( 0.963 0.000 -0.793) 1.248 4.360 ( -0.636 0.000 1.033) 1.214 4.392 ( -0.984 0.000 -0.723) 1.221 4.415 ( 0.222 0.000 -0.506) 0.553 4.451 ( 0.509 0.000 -0.705) 0.869 4.486 ( 0.667 0.000 1.287) 1.449 4.507 ( 0.871 0.000 0.197) 0.893 4.510 ( -0.351 0.000 1.826) 1.859 4.541 ( 0.019 0.000 1.299) 1.299 4.585 ( 1.483 0.000 -1.564) 2.156 4.612 ( 0.785 0.000 -1.491) 1.684 7.801 ( -0.086 0.000 -0.029) 0.091 7.808 ( 0.214 0.000 -0.138) 0.255 9.368 ( -0.646 0.000 -1.055) 1.237 9.369 ( -2.603 0.000 0.380) 2.631 9.605 ( 6.332 0.000 2.691) 6.880 9.614 ( 7.577 0.000 -2.386) 7.943 10.044 ( -0.170 0.000 1.467) 1.476 10.092 ( 0.135 0.000 -1.543) 1.549 10.319 ( -3.829 0.000 1.924) 4.285 10.427 ( -3.108 0.000 -2.219) 3.819 10.907 ( -1.604 0.000 -1.787) 2.401 10.973 ( 0.232 0.000 1.295) 1.316 ======================= Grid point 48 (19/54) ======================= q-point: ( 0.38 0.00 -0.75) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.724 ( 8.198 0.000 -3.579) 8.945 0.788 ( 4.978 0.000 0.854) 5.051 0.939 ( 2.716 0.000 -0.429) 2.750 1.004 ( 3.653 0.000 2.698) 4.541 1.022 ( 5.944 0.000 -1.398) 6.106 1.168 ( -0.576 0.000 4.182) 4.222 1.172 ( 3.565 0.000 -1.826) 4.005 1.190 ( -2.558 0.000 0.085) 2.560 1.270 ( 3.547 0.000 1.879) 4.014 1.273 ( -5.205 0.000 -2.258) 5.674 1.349 ( 1.016 0.000 -1.524) 1.832 1.368 ( 3.653 0.000 -1.422) 3.920 1.376 ( -0.771 0.000 1.772) 1.932 1.450 ( 2.094 0.000 -0.794) 2.239 1.466 ( 0.362 0.000 -5.528) 5.540 1.503 ( -3.600 0.000 1.718) 3.989 1.526 ( -1.886 0.000 2.289) 2.966 1.592 ( -3.483 0.000 -5.898) 6.850 1.624 ( -4.882 0.000 1.925) 5.247 1.663 ( -0.727 0.000 -2.355) 2.465 1.707 ( -0.217 0.000 -0.370) 0.428 1.730 ( 2.432 0.000 2.913) 3.795 1.757 ( 2.323 0.000 1.729) 2.896 1.828 ( -2.619 0.000 -1.161) 2.865 1.872 ( -3.810 0.000 -2.224) 4.411 1.887 ( -1.654 0.000 1.455) 2.203 1.937 ( 2.067 0.000 -5.292) 5.681 1.957 ( -1.638 0.000 -0.001) 1.638 2.031 ( 2.255 0.000 4.169) 4.740 2.048 ( -4.729 0.000 -1.356) 4.920 2.061 ( -1.184 0.000 1.973) 2.301 2.072 ( -0.758 0.000 0.730) 1.052 2.125 ( -0.242 0.000 3.278) 3.287 2.150 ( -0.109 0.000 -0.223) 0.249 2.240 ( 1.234 0.000 -1.176) 1.705 2.273 ( -2.029 0.000 0.712) 2.151 2.282 ( -1.772 0.000 -1.763) 2.500 2.318 ( 3.895 0.000 -0.914) 4.000 2.322 ( 0.605 0.000 -1.185) 1.331 2.361 ( -2.663 0.000 3.246) 4.198 2.381 ( 0.237 0.000 -3.968) 3.975 2.444 ( 1.437 0.000 3.628) 3.903 2.491 ( 0.154 0.000 -2.074) 2.080 2.591 ( 1.345 0.000 -0.168) 1.355 2.605 ( -0.008 0.000 -1.125) 1.125 2.612 ( 2.683 0.000 1.684) 3.168 2.628 ( 1.104 0.000 -1.650) 1.985 2.690 ( 1.987 0.000 -1.826) 2.699 2.723 ( -1.248 0.000 1.184) 1.721 2.744 ( -1.966 0.000 -6.095) 6.404 2.846 ( -2.653 0.000 1.269) 2.941 2.849 ( -1.168 0.000 0.518) 1.278 2.855 ( -0.918 0.000 5.433) 5.510 2.859 ( 3.708 0.000 1.105) 3.869 2.926 ( -1.026 0.000 2.039) 2.283 3.002 ( -0.685 0.000 0.608) 0.916 3.031 ( 3.098 0.000 -0.233) 3.107 3.032 ( -2.577 0.000 1.196) 2.841 3.104 ( -1.106 0.000 -0.842) 1.390 3.163 ( -2.663 0.000 -0.877) 2.804 3.167 ( -2.268 0.000 2.091) 3.085 3.219 ( -5.071 0.000 1.734) 5.359 3.259 ( 1.191 0.000 -5.465) 5.593 3.436 ( 0.372 0.000 -5.715) 5.727 3.705 ( -3.112 0.000 3.629) 4.780 3.832 ( -0.072 0.000 -2.188) 2.189 3.870 ( -3.497 0.000 4.137) 5.417 3.887 ( -0.832 0.000 -1.163) 1.430 4.112 ( -0.436 0.000 -0.130) 0.455 4.149 ( 1.128 0.000 -0.752) 1.356 4.193 ( 0.838 0.000 0.399) 0.928 4.202 ( 0.373 0.000 0.017) 0.374 4.246 ( 0.514 0.000 -2.432) 2.486 4.252 ( 0.399 0.000 -0.023) 0.400 4.366 ( -0.245 0.000 2.564) 2.575 4.374 ( -0.490 0.000 -0.052) 0.493 4.424 ( 0.921 0.000 -0.713) 1.165 4.457 ( 0.454 0.000 -0.292) 0.540 4.489 ( -0.682 0.000 0.280) 0.738 4.510 ( 0.208 0.000 -1.544) 1.558 4.516 ( -0.949 0.000 2.966) 3.114 4.554 ( 0.355 0.000 0.877) 0.946 4.603 ( 1.415 0.000 -0.935) 1.696 4.619 ( 0.880 0.000 -1.155) 1.452 7.801 ( 0.027 0.000 0.077) 0.082 7.811 ( 0.202 0.000 -0.181) 0.271 9.335 ( -1.548 0.000 0.710) 1.703 9.349 ( -0.447 0.000 -0.708) 0.837 9.719 ( 5.079 0.000 -0.840) 5.148 9.719 ( 3.360 0.000 2.565) 4.227 10.049 ( -0.438 0.000 1.219) 1.295 10.087 ( 0.411 0.000 -1.026) 1.105 10.269 ( -2.415 0.000 0.463) 2.459 10.370 ( -1.265 0.000 -2.591) 2.883 10.881 ( -0.246 0.000 -0.243) 0.346 10.975 ( -0.581 0.000 0.108) 0.591 ======================= Grid point 49 (20/54) ======================= q-point: (-0.50 0.00 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.867 ( 3.627 0.000 0.538) 3.667 0.879 ( 8.495 0.000 0.636) 8.519 0.984 ( 1.695 0.000 0.636) 1.811 1.016 ( -4.876 0.000 1.634) 5.142 1.089 ( -0.895 0.000 4.348) 4.440 1.091 ( -3.041 0.000 -1.755) 3.511 1.150 ( -5.112 0.000 -4.340) 6.706 1.151 ( -4.993 0.000 3.128) 5.892 1.290 ( -6.199 0.000 -7.114) 9.436 1.291 ( -0.574 0.000 0.212) 0.612 1.300 ( 7.466 0.000 0.503) 7.483 1.340 ( 4.528 0.000 -2.864) 5.357 1.448 ( -1.880 0.000 1.499) 2.404 1.466 ( 4.005 0.000 -1.907) 4.436 1.491 ( 2.959 0.000 0.484) 2.998 1.515 ( 1.331 0.000 3.125) 3.396 1.544 ( 0.990 0.000 6.820) 6.892 1.564 ( -1.356 0.000 -0.078) 1.359 1.574 ( 3.355 0.000 -3.683) 4.982 1.671 ( 2.760 0.000 -1.999) 3.407 1.712 ( -0.677 0.000 -1.617) 1.753 1.765 ( -4.114 0.000 -3.903) 5.671 1.768 ( 0.194 0.000 -3.969) 3.974 1.793 ( 0.086 0.000 4.716) 4.717 1.820 ( 1.703 0.000 2.416) 2.956 1.835 ( -5.113 0.000 -5.114) 7.231 1.890 ( 0.607 0.000 0.620) 0.868 1.894 ( -1.128 0.000 0.569) 1.263 1.968 ( -2.068 0.000 -0.657) 2.170 1.990 ( -4.364 0.000 -1.484) 4.609 2.054 ( -2.119 0.000 1.677) 2.703 2.099 ( 1.316 0.000 -4.443) 4.634 2.151 ( -5.593 0.000 -1.894) 5.905 2.160 ( -0.901 0.000 3.530) 3.643 2.213 ( 3.121 0.000 2.193) 3.814 2.249 ( 3.031 0.000 -3.137) 4.362 2.271 ( -2.056 0.000 0.681) 2.166 2.345 ( 0.511 0.000 0.500) 0.715 2.347 ( 0.854 0.000 1.962) 2.140 2.380 ( 3.528 0.000 -4.433) 5.665 2.384 ( 1.423 0.000 2.172) 2.597 2.491 ( 0.440 0.000 -1.455) 1.520 2.535 ( 3.739 0.000 4.753) 6.048 2.580 ( -1.300 0.000 1.177) 1.753 2.581 ( -1.785 0.000 -1.346) 2.235 2.646 ( 1.386 0.000 0.333) 1.425 2.665 ( 1.748 0.000 -0.717) 1.890 2.681 ( -0.244 0.000 -3.346) 3.355 2.685 ( -1.990 0.000 -1.607) 2.558 2.708 ( 0.702 0.000 -1.190) 1.382 2.807 ( -2.473 0.000 1.555) 2.921 2.850 ( 0.621 0.000 0.777) 0.995 2.883 ( -0.284 0.000 3.643) 3.654 2.918 ( -1.181 0.000 3.434) 3.631 2.949 ( 4.542 0.000 -0.804) 4.612 2.992 ( 0.024 0.000 0.741) 0.741 3.006 ( -2.285 0.000 2.521) 3.403 3.067 ( -2.218 0.000 -0.004) 2.218 3.085 ( 0.134 0.000 -0.486) 0.504 3.134 ( 2.897 0.000 -1.263) 3.160 3.155 ( -1.225 0.000 0.981) 1.569 3.184 ( 0.429 0.000 2.975) 3.006 3.254 ( 2.481 0.000 -5.308) 5.859 3.412 ( 1.817 0.000 -6.157) 6.420 3.682 ( -1.929 0.000 2.904) 3.486 3.822 ( 0.842 0.000 -2.305) 2.454 3.836 ( -3.053 0.000 3.257) 4.465 3.888 ( 1.285 0.000 0.112) 1.290 4.107 ( -0.005 0.000 0.169) 0.169 4.158 ( 0.551 0.000 -1.158) 1.282 4.201 ( -0.264 0.000 0.163) 0.310 4.205 ( 0.013 0.000 -0.097) 0.098 4.243 ( 0.581 0.000 -1.353) 1.472 4.246 ( -0.794 0.000 -0.690) 1.052 4.378 ( 0.601 0.000 0.803) 1.003 4.384 ( 0.061 0.000 2.742) 2.742 4.430 ( 0.357 0.000 -1.234) 1.285 4.463 ( 0.324 0.000 0.001) 0.324 4.471 ( -1.277 0.000 -0.011) 1.277 4.497 ( -0.041 0.000 -2.136) 2.136 4.518 ( -1.163 0.000 2.798) 3.030 4.562 ( -0.279 0.000 0.957) 0.997 4.619 ( 0.656 0.000 -0.606) 0.893 4.624 ( 0.788 0.000 -1.311) 1.530 7.803 ( 0.010 0.000 0.157) 0.158 7.812 ( 0.110 0.000 -0.186) 0.216 9.324 ( -0.255 0.000 0.729) 0.772 9.347 ( 0.666 0.000 -0.220) 0.702 9.749 ( -1.632 0.000 1.505) 2.220 9.779 ( 1.763 0.000 0.376) 1.802 10.046 ( -0.759 0.000 0.850) 1.139 10.092 ( 0.827 0.000 -0.710) 1.090 10.244 ( -0.625 0.000 0.414) 0.750 10.341 ( 0.160 0.000 -3.044) 3.048 10.895 ( 1.250 0.000 1.259) 1.774 10.957 ( -0.972 0.000 -1.023) 1.411 ======================= Grid point 50 (21/54) ======================= q-point: (-0.38 0.00 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.821 ( -12.507 0.000 1.879) 12.648 0.837 ( -10.102 0.000 -2.928) 10.518 0.999 ( 0.022 0.000 0.141) 0.143 1.004 ( -0.498 0.000 -2.754) 2.798 1.054 ( -0.383 0.000 -6.449) 6.461 1.074 ( 1.148 0.000 3.990) 4.151 1.094 ( 1.703 0.000 4.974) 5.258 1.108 ( -1.670 0.000 -0.499) 1.743 1.155 ( -5.871 0.000 1.267) 6.006 1.298 ( 1.277 0.000 0.367) 1.329 1.354 ( -2.239 0.000 -2.892) 3.658 1.390 ( -4.567 0.000 0.421) 4.586 1.437 ( 4.188 0.000 0.686) 4.244 1.477 ( -9.409 0.000 0.658) 9.432 1.481 ( 2.169 0.000 -4.029) 4.576 1.539 ( 1.764 0.000 1.730) 2.471 1.584 ( 2.511 0.000 -4.170) 4.868 1.594 ( 2.609 0.000 0.944) 2.775 1.653 ( 5.365 0.000 4.648) 7.098 1.674 ( 0.159 0.000 -3.038) 3.042 1.690 ( 0.986 0.000 -1.997) 2.227 1.725 ( 1.900 0.000 -2.633) 3.247 1.741 ( -1.876 0.000 1.246) 2.253 1.768 ( 3.550 0.000 -0.415) 3.574 1.831 ( 1.479 0.000 0.821) 1.692 1.873 ( 0.449 0.000 0.940) 1.042 1.883 ( 1.599 0.000 0.921) 1.846 1.891 ( -0.034 0.000 -2.917) 2.917 1.963 ( 0.752 0.000 3.580) 3.658 1.970 ( 1.524 0.000 0.197) 1.536 2.068 ( -0.821 0.000 -0.971) 1.272 2.084 ( -0.947 0.000 0.604) 1.123 2.103 ( 6.222 0.000 0.084) 6.223 2.195 ( 2.776 0.000 2.620) 3.817 2.222 ( -2.033 0.000 -2.332) 3.093 2.249 ( 0.804 0.000 1.313) 1.539 2.276 ( 0.331 0.000 -2.581) 2.603 2.326 ( -1.089 0.000 -1.652) 1.978 2.391 ( 0.660 0.000 3.470) 3.532 2.393 ( -0.889 0.000 -4.173) 4.266 2.397 ( -1.725 0.000 2.379) 2.939 2.482 ( 1.770 0.000 -2.329) 2.926 2.539 ( -0.519 0.000 -2.322) 2.380 2.587 ( -1.735 0.000 4.825) 5.128 2.606 ( 0.811 0.000 1.251) 1.491 2.624 ( -1.229 0.000 -2.403) 2.699 2.628 ( -1.552 0.000 -4.006) 4.297 2.682 ( -0.391 0.000 -0.202) 0.440 2.713 ( 2.919 0.000 3.160) 4.302 2.721 ( 1.971 0.000 -2.806) 3.429 2.778 ( -2.274 0.000 2.227) 3.183 2.859 ( -0.455 0.000 -0.199) 0.497 2.874 ( -5.956 0.000 1.350) 6.107 2.880 ( -1.654 0.000 0.835) 1.853 3.004 ( 1.575 0.000 2.301) 2.789 3.025 ( -0.346 0.000 1.679) 1.714 3.028 ( 4.490 0.000 -1.952) 4.896 3.041 ( 3.741 0.000 0.704) 3.807 3.120 ( 2.838 0.000 1.304) 3.123 3.164 ( 1.196 0.000 0.630) 1.352 3.196 ( 3.730 0.000 -0.536) 3.769 3.226 ( 1.184 0.000 2.726) 2.972 3.268 ( 3.434 0.000 -6.070) 6.974 3.423 ( 4.629 0.000 -6.295) 7.814 3.681 ( -0.537 0.000 3.176) 3.222 3.808 ( -2.617 0.000 2.929) 3.928 3.832 ( 2.037 0.000 -1.923) 2.801 3.929 ( 2.717 0.000 0.611) 2.785 4.114 ( 0.497 0.000 0.132) 0.515 4.155 ( 0.252 0.000 -1.489) 1.510 4.191 ( -0.916 0.000 0.486) 1.037 4.199 ( -0.787 0.000 0.014) 0.787 4.218 ( -1.309 0.000 -1.184) 1.765 4.237 ( -0.790 0.000 -0.238) 0.825 4.397 ( 0.662 0.000 0.611) 0.901 4.407 ( 0.019 0.000 1.503) 1.503 4.420 ( 0.173 0.000 -0.416) 0.451 4.450 ( -0.927 0.000 -0.206) 0.950 4.467 ( 0.162 0.000 -0.641) 0.661 4.481 ( -0.336 0.000 -0.925) 0.984 4.516 ( -1.125 0.000 2.411) 2.661 4.558 ( -0.933 0.000 1.206) 1.525 4.614 ( -0.231 0.000 -1.054) 1.079 4.631 ( 0.763 0.000 -1.158) 1.387 7.803 ( -0.035 0.000 0.131) 0.136 7.811 ( -0.056 0.000 -0.237) 0.244 9.333 ( 0.742 0.000 0.178) 0.763 9.366 ( 1.414 0.000 -0.207) 1.429 9.689 ( -5.648 0.000 0.714) 5.693 9.790 ( -1.109 0.000 1.326) 1.729 10.038 ( -0.705 0.000 0.814) 1.077 10.107 ( 1.372 0.000 -0.660) 1.523 10.249 ( 0.439 0.000 1.079) 1.164 10.327 ( 0.991 0.000 -3.579) 3.714 10.927 ( -1.084 0.000 -1.733) 2.044 10.937 ( 1.922 0.000 1.623) 2.516 ======================= Grid point 51 (22/54) ======================= q-point: (-0.25 0.00 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.547 ( -15.688 0.000 -6.179) 16.861 0.589 ( -14.851 0.000 4.544) 15.531 0.908 ( -14.896 0.000 4.738) 15.632 0.930 ( -4.651 0.000 -2.729) 5.392 1.035 ( 3.455 0.000 -7.658) 8.402 1.051 ( -1.167 0.000 -0.904) 1.476 1.097 ( -1.585 0.000 0.662) 1.718 1.115 ( -2.829 0.000 3.649) 4.617 1.180 ( 3.030 0.000 6.670) 7.326 1.263 ( -4.865 0.000 1.902) 5.224 1.302 ( -6.447 0.000 -3.059) 7.136 1.309 ( -0.051 0.000 -2.200) 2.201 1.345 ( 1.653 0.000 -1.645) 2.332 1.482 ( 0.767 0.000 1.733) 1.895 1.507 ( 3.813 0.000 -3.343) 5.071 1.519 ( -4.095 0.000 2.846) 4.987 1.603 ( 0.264 0.000 -0.764) 0.809 1.683 ( 1.334 0.000 -3.076) 3.353 1.688 ( 4.352 0.000 -0.111) 4.353 1.702 ( 1.422 0.000 1.646) 2.175 1.743 ( 4.270 0.000 0.258) 4.278 1.772 ( 5.056 0.000 -2.388) 5.591 1.800 ( 3.300 0.000 4.605) 5.666 1.808 ( 2.064 0.000 -5.432) 5.811 1.854 ( -2.096 0.000 1.506) 2.581 1.881 ( 5.413 0.000 -0.495) 5.436 1.917 ( 3.989 0.000 0.076) 3.989 1.936 ( 3.762 0.000 -1.920) 4.223 2.005 ( 0.151 0.000 3.213) 3.217 2.038 ( 3.311 0.000 2.733) 4.293 2.080 ( -0.018 0.000 -0.044) 0.048 2.086 ( 1.553 0.000 2.410) 2.867 2.174 ( -0.053 0.000 -2.930) 2.930 2.216 ( -2.057 0.000 -2.906) 3.561 2.226 ( 4.079 0.000 1.692) 4.416 2.272 ( 0.572 0.000 0.240) 0.620 2.281 ( -1.868 0.000 -2.612) 3.211 2.291 ( 1.799 0.000 2.698) 3.243 2.340 ( -0.645 0.000 0.070) 0.649 2.373 ( -1.279 0.000 0.666) 1.442 2.413 ( 1.030 0.000 -0.122) 1.038 2.476 ( -1.555 0.000 -3.217) 3.573 2.524 ( -0.695 0.000 1.515) 1.667 2.549 ( -3.450 0.000 -0.423) 3.476 2.595 ( -2.046 0.000 0.627) 2.140 2.595 ( 0.176 0.000 -0.267) 0.320 2.612 ( 0.517 0.000 -1.077) 1.194 2.688 ( 1.942 0.000 -0.985) 2.177 2.709 ( -0.691 0.000 -3.585) 3.651 2.745 ( -6.592 0.000 3.395) 7.415 2.762 ( -1.019 0.000 -2.942) 3.113 2.785 ( 1.601 0.000 2.745) 3.177 2.834 ( -0.306 0.000 -0.695) 0.759 2.875 ( -1.005 0.000 2.036) 2.270 3.046 ( 1.104 0.000 1.532) 1.888 3.074 ( 3.401 0.000 0.128) 3.403 3.090 ( 4.221 0.000 -1.264) 4.406 3.125 ( 4.345 0.000 -0.868) 4.431 3.174 ( 1.455 0.000 1.645) 2.196 3.185 ( 1.258 0.000 -1.746) 2.152 3.258 ( 0.269 0.000 2.704) 2.718 3.258 ( 3.005 0.000 0.310) 3.021 3.282 ( 3.681 0.000 -7.827) 8.649 3.487 ( 6.689 0.000 -5.242) 8.499 3.706 ( 0.374 0.000 3.830) 3.848 3.785 ( -2.358 0.000 3.612) 4.314 3.866 ( 2.920 0.000 -1.225) 3.166 3.989 ( 3.156 0.000 0.827) 3.263 4.120 ( 0.209 0.000 -0.394) 0.446 4.141 ( -0.640 0.000 -1.935) 2.038 4.180 ( -1.168 0.000 0.116) 1.174 4.181 ( -0.644 0.000 0.898) 1.105 4.194 ( -0.494 0.000 -0.421) 0.649 4.212 ( -1.943 0.000 0.922) 2.151 4.391 ( -0.863 0.000 -0.430) 0.965 4.409 ( 0.500 0.000 -0.064) 0.504 4.429 ( -1.038 0.000 0.035) 1.039 4.449 ( -0.785 0.000 -1.724) 1.894 4.457 ( 1.814 0.000 1.476) 2.339 4.480 ( -0.090 0.000 0.762) 0.767 4.511 ( -1.099 0.000 1.811) 2.118 4.550 ( -0.882 0.000 1.387) 1.644 4.599 ( -0.428 0.000 -1.362) 1.428 4.633 ( 0.479 0.000 -1.368) 1.450 7.804 ( 0.039 0.000 0.059) 0.071 7.807 ( -0.161 0.000 -0.287) 0.329 9.347 ( 0.793 0.000 -0.776) 1.109 9.391 ( 1.404 0.000 -0.080) 1.406 9.570 ( -7.411 0.000 0.214) 7.414 9.759 ( -2.991 0.000 -0.217) 2.999 10.033 ( -0.567 0.000 0.990) 1.141 10.127 ( 1.505 0.000 -1.414) 2.065 10.274 ( 1.007 0.000 2.326) 2.534 10.330 ( 1.952 0.000 -2.017) 2.807 10.897 ( -0.855 0.000 -1.488) 1.716 10.980 ( 1.595 0.000 0.996) 1.880 ======================= Grid point 52 (23/54) ======================= q-point: (-0.12 0.00 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.292 ( -7.950 0.000 9.466) 12.361 0.379 ( -13.031 0.000 9.928) 16.382 0.642 ( -19.492 0.000 16.387) 25.465 0.823 ( -4.168 0.000 -2.299) 4.760 1.006 ( -0.423 0.000 -6.733) 6.746 1.030 ( 1.480 0.000 -6.738) 6.898 1.101 ( 0.130 0.000 0.770) 0.781 1.111 ( 1.138 0.000 1.916) 2.228 1.163 ( -5.028 0.000 -0.581) 5.062 1.216 ( -1.812 0.000 2.807) 3.341 1.286 ( 0.778 0.000 3.068) 3.166 1.343 ( 5.878 0.000 -2.533) 6.401 1.368 ( 2.233 0.000 -3.173) 3.880 1.470 ( -3.597 0.000 4.560) 5.808 1.492 ( -0.256 0.000 1.180) 1.207 1.550 ( 1.936 0.000 -1.708) 2.582 1.609 ( 1.341 0.000 0.890) 1.610 1.672 ( 0.958 0.000 -1.814) 2.051 1.682 ( -3.678 0.000 -2.006) 4.189 1.757 ( 1.389 0.000 2.200) 2.601 1.799 ( -1.651 0.000 2.705) 3.169 1.812 ( 2.576 0.000 -2.933) 3.904 1.842 ( 4.573 0.000 -0.791) 4.641 1.875 ( 5.270 0.000 -2.381) 5.783 1.915 ( 3.865 0.000 -0.232) 3.872 1.957 ( 3.004 0.000 0.800) 3.108 1.963 ( -1.384 0.000 3.667) 3.920 2.002 ( 5.155 0.000 -2.412) 5.691 2.019 ( 3.594 0.000 -3.273) 4.861 2.023 ( -0.689 0.000 -2.223) 2.328 2.110 ( -0.535 0.000 2.229) 2.292 2.141 ( 0.376 0.000 -0.015) 0.377 2.164 ( 2.056 0.000 -0.591) 2.140 2.179 ( -4.096 0.000 -2.282) 4.689 2.219 ( -4.903 0.000 0.474) 4.925 2.233 ( 0.076 0.000 2.542) 2.543 2.250 ( -0.560 0.000 -0.709) 0.904 2.317 ( -1.224 0.000 3.239) 3.463 2.371 ( 1.969 0.000 -1.404) 2.419 2.380 ( 1.562 0.000 -1.237) 1.993 2.429 ( -0.403 0.000 -1.824) 1.868 2.453 ( 2.557 0.000 -0.082) 2.558 2.501 ( -0.474 0.000 -2.560) 2.604 2.503 ( -3.517 0.000 2.166) 4.131 2.561 ( -1.704 0.000 -1.112) 2.035 2.589 ( 0.011 0.000 -1.523) 1.523 2.622 ( -0.493 0.000 5.465) 5.487 2.664 ( -0.451 0.000 -3.033) 3.067 2.673 ( -0.216 0.000 -1.703) 1.717 2.744 ( 3.080 0.000 2.119) 3.739 2.749 ( -1.133 0.000 3.477) 3.657 2.819 ( 0.240 0.000 1.398) 1.419 2.842 ( 1.247 0.000 -0.168) 1.259 2.856 ( -2.028 0.000 0.367) 2.061 3.072 ( 0.680 0.000 0.685) 0.965 3.078 ( -0.003 0.000 -5.950) 5.950 3.131 ( -0.839 0.000 -0.999) 1.305 3.167 ( 1.998 0.000 -3.725) 4.227 3.189 ( 1.844 0.000 -1.099) 2.147 3.213 ( 1.308 0.000 1.758) 2.191 3.276 ( 1.780 0.000 -5.402) 5.687 3.284 ( 0.215 0.000 4.566) 4.571 3.312 ( 2.622 0.000 -1.768) 3.162 3.563 ( 5.038 0.000 -4.667) 6.867 3.737 ( -0.358 0.000 3.848) 3.865 3.785 ( -1.053 0.000 5.369) 5.471 3.910 ( 2.398 0.000 -1.260) 2.709 4.048 ( 2.806 0.000 -0.442) 2.840 4.116 ( -0.215 0.000 -0.886) 0.911 4.121 ( 0.449 0.000 -0.695) 0.827 4.171 ( -0.182 0.000 1.404) 1.416 4.182 ( 0.120 0.000 0.579) 0.592 4.190 ( -1.142 0.000 1.183) 1.645 4.194 ( -0.052 0.000 1.358) 1.359 4.378 ( -0.534 0.000 0.254) 0.592 4.411 ( -1.031 0.000 0.490) 1.141 4.416 ( 0.452 0.000 -0.430) 0.624 4.424 ( -0.530 0.000 -1.032) 1.160 4.480 ( -0.407 0.000 0.347) 0.535 4.490 ( -0.097 0.000 0.838) 0.844 4.506 ( 0.018 0.000 0.673) 0.674 4.547 ( -0.568 0.000 0.887) 1.053 4.581 ( -0.180 0.000 -1.735) 1.744 4.630 ( 0.343 0.000 -1.603) 1.639 7.804 ( -0.003 0.000 -0.087) 0.087 7.806 ( 0.117 0.000 -0.017) 0.118 9.346 ( -0.342 0.000 -0.403) 0.528 9.401 ( -2.089 0.000 1.211) 2.414 9.459 ( -2.568 0.000 -1.128) 2.805 9.650 ( -7.005 0.000 -6.918) 9.846 10.031 ( -0.474 0.000 1.116) 1.212 10.134 ( 0.819 0.000 -2.675) 2.798 10.318 ( 1.066 0.000 4.207) 4.340 10.414 ( 7.858 0.000 5.486) 9.584 10.884 ( 0.185 0.000 0.158) 0.243 11.002 ( 0.481 0.000 -0.159) 0.507 ======================= Grid point 53 (24/54) ======================= q-point: ( 0.00 0.25 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 3.114 5.636 9.103) 11.150 0.476 ( 1.998 8.683 12.779) 15.578 0.686 ( 0.799 -8.720 -1.236) 8.843 0.809 ( -0.525 11.821 14.650) 18.832 0.903 ( 2.008 -3.964 1.772) 4.783 1.012 ( -0.200 -2.240 -1.990) 3.003 1.042 ( 1.025 0.446 -3.622) 3.790 1.099 ( -0.831 -0.180 -5.822) 5.883 1.161 ( 0.344 -4.844 -4.911) 6.906 1.199 ( -1.852 1.707 4.089) 4.803 1.259 ( -0.439 -2.272 5.278) 5.763 1.366 ( 1.022 -1.526 -0.263) 1.855 1.407 ( 1.939 -1.056 -0.341) 2.234 1.481 ( -1.431 3.761 2.225) 4.599 1.527 ( -1.121 0.988 1.886) 2.406 1.556 ( 0.122 -2.830 -2.760) 3.955 1.593 ( -2.406 -0.091 -1.043) 2.624 1.613 ( 2.575 -4.427 2.113) 5.540 1.695 ( 2.236 1.901 2.621) 3.935 1.748 ( -2.724 2.844 -2.971) 4.933 1.796 ( -2.224 2.612 -0.906) 3.548 1.829 ( 1.936 -2.111 3.411) 4.454 1.879 ( -1.437 -1.627 -0.520) 2.232 1.884 ( 2.337 0.710 -3.400) 4.186 1.940 ( 0.551 -0.892 -1.737) 2.029 1.970 ( -1.144 0.291 -3.896) 4.071 2.000 ( -0.926 -0.756 -2.021) 2.348 2.028 ( 0.096 -0.006 -3.719) 3.720 2.043 ( 3.838 -1.377 0.272) 4.087 2.073 ( -0.887 -0.803 -3.198) 3.415 2.087 ( -2.711 0.265 0.122) 2.727 2.113 ( 0.072 1.028 0.908) 1.373 2.128 ( 1.241 1.750 0.908) 2.330 2.164 ( 2.012 -0.857 -2.580) 3.382 2.205 ( -3.788 1.238 0.810) 4.066 2.247 ( 0.829 -0.300 1.843) 2.044 2.267 ( 2.816 1.063 -0.040) 3.010 2.297 ( 0.982 -0.896 -1.365) 1.905 2.364 ( -2.454 1.438 -0.715) 2.933 2.384 ( 0.855 -1.459 -0.983) 1.956 2.411 ( -1.542 1.094 -1.394) 2.349 2.448 ( 0.877 -1.287 0.402) 1.609 2.471 ( -2.198 -0.210 1.079) 2.457 2.505 ( -0.770 1.407 1.868) 2.462 2.581 ( -1.451 -0.669 1.356) 2.096 2.603 ( 1.682 -4.681 1.400) 5.167 2.615 ( 2.066 2.752 -2.481) 4.243 2.670 ( 1.716 2.294 -0.022) 2.865 2.693 ( 0.374 -0.923 3.037) 3.196 2.750 ( 2.182 -0.593 1.765) 2.869 2.806 ( -0.846 0.744 -0.377) 1.188 2.839 ( -0.994 1.613 -0.766) 2.043 2.858 ( 0.065 1.918 2.499) 3.151 2.905 ( 0.345 2.128 1.637) 2.707 2.999 ( 0.958 -3.246 -1.976) 3.919 3.041 ( -0.139 -4.887 -2.450) 5.469 3.109 ( -0.785 1.622 -0.480) 1.865 3.154 ( -1.583 -0.209 -3.868) 4.184 3.221 ( 0.671 1.484 1.423) 2.163 3.238 ( 0.793 0.672 -1.739) 2.026 3.286 ( 0.211 -0.164 -1.838) 1.858 3.292 ( -0.491 -2.165 4.833) 5.319 3.400 ( 1.086 5.397 -4.563) 7.150 3.569 ( 1.626 -2.385 -5.562) 6.267 3.762 ( -1.245 1.064 4.620) 4.902 3.810 ( -0.247 -0.991 5.527) 5.621 3.929 ( -0.130 1.406 -1.726) 2.229 4.014 ( -0.779 -2.675 -2.134) 3.509 4.127 ( 0.381 0.332 -0.346) 0.612 4.135 ( 1.100 0.125 -0.043) 1.108 4.168 ( -0.729 0.448 0.783) 1.160 4.188 ( 0.366 -0.243 2.031) 2.078 4.192 ( 0.213 0.117 0.005) 0.243 4.200 ( -0.483 -0.055 1.516) 1.592 4.371 ( -0.274 0.061 0.593) 0.656 4.393 ( 0.303 -1.065 0.355) 1.163 4.426 ( 0.885 0.208 0.097) 0.915 4.427 ( 0.767 0.091 0.111) 0.781 4.463 ( -0.884 -0.457 0.026) 0.996 4.467 ( -1.285 -0.449 -0.085) 1.364 4.512 ( -0.338 0.679 0.516) 0.917 4.536 ( -0.464 -0.429 0.564) 0.847 4.584 ( 0.395 1.027 -1.515) 1.872 4.618 ( 0.278 -0.527 -1.691) 1.793 7.805 ( -0.022 0.060 0.019) 0.067 7.807 ( -0.047 -0.005 -0.037) 0.060 9.358 ( 0.118 0.402 0.228) 0.477 9.372 ( 1.788 -0.081 -0.242) 1.806 9.439 ( -0.647 -0.145 0.456) 0.804 9.501 ( -1.585 -1.377 -2.853) 3.542 10.045 ( -0.319 1.289 0.881) 1.594 10.110 ( 0.101 -1.294 -2.058) 2.433 10.407 ( -0.073 3.472 2.630) 4.356 10.527 ( 1.691 -3.114 -0.235) 3.551 10.919 ( 1.011 1.303 1.281) 2.088 10.981 ( -0.530 -1.205 -1.012) 1.661 ======================= Grid point 54 (25/54) ======================= q-point: ( 0.12 0.25 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 8.777 4.836 5.415) 11.391 0.602 ( 2.325 9.053 12.180) 15.353 0.730 ( 5.134 -7.737 -4.956) 10.525 0.902 ( 4.309 1.416 -1.729) 4.854 0.939 ( 0.430 -1.012 -5.393) 5.504 1.014 ( -0.128 -0.489 -1.627) 1.704 1.070 ( 3.742 -6.898 -0.790) 7.888 1.102 ( 2.958 3.191 7.132) 8.355 1.142 ( 1.539 -4.291 -4.108) 6.136 1.235 ( 2.048 -1.745 5.347) 5.986 1.308 ( 1.797 -1.158 4.309) 4.810 1.386 ( 0.000 4.061 1.469) 4.318 1.402 ( -1.079 -1.594 -0.232) 1.939 1.466 ( 0.537 5.175 3.457) 6.246 1.513 ( -0.481 2.327 -0.277) 2.392 1.562 ( 0.266 -3.717 0.849) 3.822 1.596 ( 1.389 1.495 -0.541) 2.111 1.654 ( -2.189 0.393 1.659) 2.775 1.675 ( 0.811 -3.049 0.116) 3.157 1.705 ( -3.779 0.162 0.093) 3.784 1.740 ( -3.488 2.738 -2.506) 5.094 1.787 ( -3.626 0.957 -5.037) 6.280 1.848 ( -2.106 -1.827 -1.322) 3.086 1.879 ( -1.279 0.184 -2.879) 3.156 1.896 ( 0.564 -1.249 -1.361) 1.931 1.943 ( -1.070 2.033 -1.183) 2.584 1.980 ( 1.132 -0.168 -1.292) 1.726 2.007 ( -3.964 -1.039 0.025) 4.097 2.027 ( -1.722 -0.466 1.095) 2.093 2.061 ( 1.487 -3.024 -1.097) 3.544 2.099 ( -2.544 1.290 1.898) 3.426 2.138 ( 1.286 0.002 -2.181) 2.532 2.146 ( -0.315 1.333 1.399) 1.958 2.156 ( 3.610 -1.745 0.502) 4.041 2.191 ( 2.434 -0.350 -1.820) 3.059 2.253 ( -1.218 -2.546 -2.105) 3.521 2.294 ( -2.263 2.270 -0.771) 3.297 2.309 ( -1.488 2.478 0.703) 2.975 2.337 ( 2.641 -0.256 0.074) 2.655 2.386 ( -1.072 -0.713 -0.491) 1.379 2.404 ( 1.475 1.613 0.443) 2.231 2.433 ( 0.043 -1.364 0.613) 1.496 2.457 ( -0.995 -0.787 0.420) 1.337 2.495 ( -1.073 -0.513 0.681) 1.371 2.548 ( -1.385 0.671 0.191) 1.551 2.623 ( 1.438 0.153 -2.059) 2.516 2.672 ( 3.137 -2.173 0.780) 3.895 2.702 ( 1.736 1.830 -0.832) 2.656 2.727 ( 0.310 0.299 4.388) 4.410 2.767 ( -1.692 2.144 -2.686) 3.831 2.798 ( 1.522 -0.110 1.365) 2.048 2.820 ( -1.045 1.194 1.076) 1.918 2.885 ( -0.192 1.056 3.642) 3.797 2.906 ( -1.334 0.272 1.024) 1.704 2.974 ( -1.321 -1.187 -3.351) 3.792 3.003 ( -1.651 -4.030 -4.851) 6.519 3.091 ( -2.425 0.530 -0.222) 2.492 3.097 ( -0.700 -0.219 -0.090) 0.739 3.202 ( -2.149 2.083 -1.897) 3.543 3.230 ( -0.631 -0.583 -1.350) 1.601 3.263 ( -2.497 -0.190 1.035) 2.710 3.309 ( -1.597 -2.186 3.748) 4.624 3.370 ( -0.357 4.450 -4.305) 6.202 3.528 ( -1.032 -2.536 -6.308) 6.877 3.766 ( -2.283 1.545 5.152) 5.843 3.839 ( -0.936 -1.958 4.393) 4.900 3.911 ( -0.676 1.675 -0.366) 1.843 3.973 ( -1.726 -1.405 -2.356) 3.241 4.126 ( 0.106 0.646 -0.540) 0.848 4.137 ( 0.139 0.081 -0.885) 0.899 4.179 ( 0.646 0.207 0.743) 1.006 4.189 ( -0.581 0.100 0.455) 0.745 4.208 ( 0.589 0.011 0.734) 0.941 4.221 ( 1.482 -0.009 1.709) 2.262 4.370 ( -0.333 0.389 0.228) 0.561 4.400 ( -0.003 -0.963 -0.516) 1.093 4.429 ( -1.100 -0.246 -1.063) 1.549 4.439 ( 0.119 -0.760 -0.690) 1.033 4.455 ( 1.140 0.407 1.666) 2.059 4.472 ( 1.200 -0.453 1.269) 1.804 4.512 ( 0.020 0.598 0.473) 0.763 4.532 ( -0.362 -0.427 0.847) 1.016 4.584 ( 0.808 0.877 -1.396) 1.836 4.611 ( 0.416 -0.349 -1.667) 1.754 7.804 ( -0.125 0.019 -0.029) 0.130 7.805 ( 0.042 -0.014 0.014) 0.046 9.381 ( 1.680 1.209 -0.523) 2.135 9.419 ( -2.110 0.298 0.378) 2.165 9.462 ( 6.886 -1.824 -0.064) 7.124 9.491 ( 3.328 -1.440 -1.791) 4.045 10.046 ( -0.253 0.974 1.033) 1.443 10.096 ( -0.074 -0.906 -1.581) 1.824 10.395 ( -3.217 2.752 2.431) 4.882 10.491 ( -3.577 -1.734 -1.295) 4.181 10.948 ( 0.772 0.128 1.382) 1.588 10.955 ( -1.207 -0.051 -1.495) 1.922 ======================= Grid point 55 (26/54) ======================= q-point: ( 0.25 0.25 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 7.918 1.756 -1.122) 8.188 0.721 ( 2.949 5.975 4.536) 8.061 0.784 ( 5.901 -6.608 -5.084) 10.214 0.903 ( 2.119 -1.619 -6.180) 6.731 0.969 ( 4.181 2.256 -0.885) 4.833 1.044 ( 2.914 -3.836 2.442) 5.401 1.124 ( 3.018 -1.588 1.813) 3.862 1.147 ( 2.047 -4.241 -0.933) 4.801 1.228 ( 5.318 -1.996 3.883) 6.881 1.280 ( 0.421 -1.427 1.561) 2.157 1.329 ( -1.019 0.494 -0.922) 1.461 1.370 ( 1.497 -0.928 -1.924) 2.609 1.430 ( -1.835 5.167 2.486) 6.021 1.471 ( -2.745 2.130 -0.059) 3.475 1.511 ( -1.050 0.044 -0.090) 1.055 1.521 ( -4.618 1.618 -5.109) 7.075 1.628 ( -1.193 -0.306 -2.000) 2.348 1.652 ( 1.281 0.309 2.723) 3.025 1.659 ( -2.980 -3.351 -2.955) 5.370 1.686 ( 0.524 -0.741 -0.409) 0.996 1.708 ( 3.831 0.537 8.505) 9.344 1.728 ( 1.424 1.473 3.273) 3.861 1.788 ( -4.616 2.790 -3.676) 6.528 1.834 ( -3.079 2.308 3.963) 5.524 1.882 ( -1.509 2.560 -4.678) 5.542 1.909 ( 3.192 2.159 -3.448) 5.170 1.922 ( -2.571 -2.145 -1.183) 3.551 1.975 ( -2.783 -2.026 1.544) 3.773 2.012 ( -3.313 -1.340 -1.894) 4.044 2.059 ( 1.112 -1.909 2.829) 3.590 2.096 ( -0.037 0.870 -1.449) 1.691 2.150 ( -0.210 0.870 4.711) 4.795 2.166 ( 0.041 -0.886 -0.497) 1.017 2.186 ( -3.300 0.395 0.336) 3.340 2.215 ( 2.199 0.618 -1.430) 2.695 2.228 ( -0.899 1.763 -0.514) 2.045 2.242 ( -2.635 -1.256 0.553) 2.971 2.285 ( 2.420 -1.979 -0.273) 3.138 2.343 ( -0.006 -1.198 0.005) 1.198 2.359 ( -0.254 -1.398 -1.603) 2.142 2.426 ( -1.143 -0.849 -0.784) 1.625 2.438 ( -0.904 1.707 0.148) 1.937 2.480 ( -0.849 -2.397 -0.732) 2.646 2.493 ( 3.745 -0.766 3.019) 4.871 2.544 ( 1.185 0.427 -2.381) 2.694 2.643 ( 1.260 1.144 0.866) 1.910 2.693 ( -0.998 0.501 -2.117) 2.393 2.723 ( 0.987 3.845 -2.292) 4.583 2.739 ( 2.115 3.139 -1.031) 3.922 2.762 ( 1.106 -0.235 1.724) 2.062 2.809 ( -0.605 -0.395 0.147) 0.738 2.819 ( -0.833 -1.598 0.399) 1.846 2.870 ( -1.909 -0.658 1.056) 2.279 2.893 ( -1.649 0.327 -0.272) 1.703 2.933 ( -0.347 -1.573 0.293) 1.638 2.956 ( 0.267 -1.325 -1.617) 2.107 3.043 ( -3.010 0.311 0.747) 3.117 3.092 ( -1.332 0.214 1.642) 2.125 3.144 ( -2.296 1.590 -1.661) 3.249 3.197 ( -2.384 -0.818 0.016) 2.521 3.213 ( -3.636 0.004 1.518) 3.940 3.277 ( -4.563 -2.102 2.483) 5.604 3.329 ( -0.146 3.610 -5.336) 6.444 3.462 ( -0.807 -2.222 -6.230) 6.664 3.752 ( -3.233 1.710 4.619) 5.891 3.834 ( -1.766 -1.871 1.592) 3.025 3.898 ( -1.567 0.704 1.534) 2.303 3.924 ( -1.781 -0.481 -1.826) 2.596 4.129 ( 0.744 0.868 -0.631) 1.306 4.141 ( 0.935 0.445 -0.957) 1.410 4.183 ( -0.274 0.609 0.451) 0.806 4.194 ( 0.584 0.143 0.409) 0.727 4.229 ( 1.211 -0.239 0.461) 1.318 4.253 ( 1.114 0.047 -0.228) 1.139 4.361 ( -0.697 0.063 0.311) 0.766 4.386 ( -0.672 -0.739 -0.621) 1.176 4.410 ( -0.281 -0.195 -0.547) 0.645 4.436 ( 0.125 -1.203 -0.311) 1.248 4.485 ( 0.407 0.004 1.076) 1.150 4.497 ( 0.395 -0.473 1.042) 1.211 4.523 ( 0.572 0.678 0.841) 1.222 4.539 ( 0.346 -0.216 1.027) 1.105 4.592 ( 1.176 0.620 -1.312) 1.868 4.611 ( 0.770 -0.171 -1.339) 1.554 7.802 ( -0.062 0.086 -0.014) 0.107 7.807 ( 0.154 -0.107 -0.073) 0.201 9.376 ( -1.667 0.748 -0.454) 1.883 9.379 ( -1.643 0.772 -0.241) 1.832 9.592 ( 6.868 -1.000 1.060) 7.021 9.601 ( 7.751 -1.126 -0.272) 7.837 10.050 ( -0.163 0.655 1.076) 1.270 10.086 ( 0.009 -0.634 -1.004) 1.187 10.338 ( -3.963 1.760 0.966) 4.443 10.412 ( -3.422 -1.441 -1.800) 4.127 10.919 ( -1.251 1.130 -1.313) 2.137 10.965 ( 0.024 -0.835 0.859) 1.199 ======================= Grid point 56 (27/54) ======================= q-point: ( 0.38 0.25 -0.75) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 7.189 -0.126 -3.373) 7.942 0.787 ( 3.779 1.746 -1.099) 4.306 0.862 ( 4.498 -7.383 -1.212) 8.730 0.928 ( 2.981 -2.597 -1.661) 4.289 1.051 ( 2.840 2.591 2.409) 4.537 1.100 ( 2.075 -2.900 1.608) 3.911 1.176 ( 0.279 -1.616 2.961) 3.385 1.207 ( 1.942 0.616 0.876) 2.218 1.284 ( 2.274 -0.166 1.382) 2.666 1.321 ( -5.958 1.523 -0.385) 6.162 1.352 ( 1.619 -1.058 1.812) 2.651 1.364 ( -1.659 -1.014 1.355) 2.370 1.389 ( 4.635 1.007 -1.653) 5.023 1.409 ( 1.043 0.572 -4.153) 4.321 1.458 ( -1.187 1.074 0.216) 1.616 1.500 ( 0.618 -0.416 -0.806) 1.098 1.539 ( -4.107 -2.036 -3.551) 5.798 1.602 ( -0.093 -0.163 -2.466) 2.473 1.640 ( -2.670 2.958 -0.350) 4.000 1.695 ( -3.406 1.526 3.802) 5.328 1.700 ( 0.124 1.817 -1.331) 2.256 1.740 ( 1.736 1.290 -3.408) 4.036 1.803 ( -0.472 1.062 0.814) 1.419 1.822 ( -1.351 -0.700 -0.195) 1.534 1.832 ( -2.562 -1.511 0.316) 2.991 1.875 ( -1.588 1.143 -1.335) 2.369 1.932 ( -2.436 -3.105 -3.402) 5.210 1.993 ( 3.949 -2.283 3.547) 5.778 2.003 ( 0.316 3.715 -2.088) 4.274 2.059 ( -3.883 0.862 -1.453) 4.235 2.066 ( -2.897 0.166 1.331) 3.192 2.085 ( -0.713 1.633 4.348) 4.699 2.128 ( -1.117 0.817 -0.516) 1.477 2.156 ( -1.488 -0.657 0.618) 1.740 2.211 ( 0.181 -1.380 1.241) 1.864 2.269 ( 0.729 -0.038 2.097) 2.221 2.286 ( 1.555 -1.539 -1.342) 2.567 2.296 ( 1.202 0.421 -0.281) 1.304 2.345 ( 0.909 -0.086 -2.401) 2.568 2.367 ( 0.026 1.673 0.411) 1.723 2.404 ( 1.737 -2.962 0.568) 3.480 2.418 ( -1.164 2.087 0.403) 2.424 2.468 ( -0.228 -1.338 1.905) 2.339 2.544 ( 1.580 -3.018 -1.845) 3.874 2.562 ( 1.102 -0.835 0.716) 1.557 2.648 ( -0.403 0.438 -2.170) 2.251 2.662 ( -0.362 -0.266 -1.844) 1.898 2.716 ( -1.409 1.250 -2.685) 3.280 2.751 ( -0.282 2.870 -2.795) 4.015 2.770 ( 1.666 4.236 -0.437) 4.573 2.815 ( 0.243 -1.187 0.299) 1.248 2.822 ( 1.648 -1.190 0.865) 2.210 2.869 ( 0.396 -0.105 1.652) 1.702 2.876 ( -0.840 0.755 4.845) 4.975 2.934 ( -0.645 -0.997 0.710) 1.384 2.977 ( 0.903 -2.398 0.198) 2.570 3.001 ( -1.669 0.439 1.731) 2.444 3.067 ( -1.528 0.108 0.846) 1.750 3.104 ( -1.224 0.936 -0.840) 1.755 3.156 ( -2.207 -0.165 1.075) 2.460 3.168 ( -2.266 -0.115 1.195) 2.565 3.198 ( -4.857 -1.800 1.244) 5.327 3.297 ( 1.022 3.180 -5.403) 6.352 3.416 ( 0.484 -2.082 -5.816) 6.196 3.721 ( -3.142 1.646 3.538) 5.010 3.809 ( -1.860 -2.089 0.897) 2.937 3.876 ( -1.630 0.478 0.999) 1.971 3.888 ( -0.940 -0.026 -0.930) 1.323 4.137 ( 0.275 1.988 -0.288) 2.028 4.153 ( 1.097 0.381 -0.885) 1.460 4.189 ( 0.508 0.047 0.453) 0.682 4.205 ( 0.310 0.204 0.180) 0.413 4.249 ( 0.160 -0.110 -0.225) 0.297 4.258 ( 0.801 0.793 -1.692) 2.033 4.352 ( -0.498 -0.866 0.373) 1.066 4.384 ( 0.366 -0.656 0.851) 1.135 4.404 ( -0.196 -0.908 -0.333) 0.987 4.439 ( 0.125 -1.275 0.348) 1.328 4.487 ( -0.285 0.167 -0.141) 0.360 4.505 ( -0.216 -0.425 0.623) 0.784 4.534 ( -0.148 1.014 0.913) 1.372 4.554 ( 0.333 -0.099 0.946) 1.007 4.607 ( 1.253 0.327 -0.973) 1.620 4.618 ( 0.878 -0.117 -1.092) 1.406 7.802 ( 0.038 0.119 0.059) 0.138 7.809 ( 0.158 -0.154 -0.114) 0.249 9.343 ( -1.430 0.748 0.174) 1.623 9.355 ( -0.732 0.441 -0.551) 1.017 9.705 ( 4.418 -0.560 0.734) 4.514 9.720 ( 4.327 -0.538 1.319) 4.556 10.054 ( -0.307 0.501 0.906) 1.080 10.082 ( 0.196 -0.544 -0.629) 0.854 10.283 ( -2.231 1.406 0.068) 2.638 10.353 ( -1.442 -1.577 -1.964) 2.903 10.898 ( -0.322 1.552 -0.322) 1.618 10.963 ( -0.547 -1.205 -0.036) 1.324 ======================= Grid point 57 (28/54) ======================= q-point: (-0.50 0.25 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 1.032 -4.205 -1.143) 4.478 0.890 ( 1.971 -6.489 -3.629) 7.691 0.916 ( 5.946 0.774 3.770) 7.083 0.979 ( 1.711 -1.557 2.827) 3.653 1.066 ( -1.634 1.164 0.492) 2.065 1.106 ( -2.543 0.989 0.566) 2.787 1.168 ( -4.688 -0.323 0.235) 4.705 1.202 ( -5.366 2.630 0.716) 6.019 1.253 ( 2.978 -1.276 0.205) 3.246 1.294 ( -0.970 -0.065 0.417) 1.058 1.334 ( -3.233 3.172 -4.556) 6.424 1.358 ( -0.258 -2.027 0.410) 2.084 1.380 ( 2.852 -2.028 -0.522) 3.538 1.463 ( 1.009 -0.808 0.885) 1.567 1.505 ( 2.865 -1.152 -0.782) 3.185 1.513 ( 2.928 0.048 1.466) 3.275 1.543 ( 3.173 -0.824 0.235) 3.287 1.595 ( 1.695 3.097 -2.410) 4.275 1.633 ( -0.083 3.787 0.835) 3.878 1.664 ( -1.867 -2.726 -0.307) 3.318 1.687 ( 1.467 1.350 -0.688) 2.109 1.734 ( -0.004 1.676 -3.469) 3.853 1.762 ( -2.104 -1.235 -2.548) 3.528 1.799 ( -1.702 -0.286 -1.191) 2.097 1.819 ( 1.231 -1.858 1.046) 2.462 1.872 ( 0.985 1.650 -0.681) 2.039 1.906 ( 0.678 2.750 -1.218) 3.083 1.916 ( -3.729 0.941 0.683) 3.906 1.972 ( -3.562 0.251 0.322) 3.585 1.973 ( -2.331 -1.473 -0.681) 2.840 2.049 ( -1.698 -0.177 -0.601) 1.810 2.096 ( 0.672 -0.852 -4.317) 4.451 2.154 ( -1.607 0.700 0.997) 2.016 2.163 ( -2.128 0.499 3.624) 4.232 2.201 ( 0.583 -0.034 1.264) 1.392 2.235 ( 0.646 0.733 -0.228) 1.003 2.298 ( -0.212 -0.996 -1.571) 1.872 2.329 ( -0.190 -2.133 0.190) 2.149 2.372 ( 0.834 2.278 -0.098) 2.428 2.373 ( 2.621 1.018 -0.355) 2.834 2.417 ( 0.338 2.088 0.426) 2.158 2.463 ( 1.833 -2.659 1.861) 3.727 2.509 ( 1.928 -2.324 4.186) 5.162 2.538 ( -0.300 0.555 -3.315) 3.375 2.592 ( 1.197 -3.565 1.617) 4.093 2.602 ( -1.078 -0.554 -2.142) 2.461 2.648 ( -0.605 -1.795 -1.972) 2.734 2.659 ( -0.727 -1.494 -2.560) 3.052 2.744 ( 0.234 4.718 -0.229) 4.729 2.782 ( 0.171 4.752 -1.109) 4.882 2.830 ( -0.202 2.138 0.542) 2.214 2.849 ( 1.736 -0.434 1.170) 2.138 2.888 ( -0.235 0.270 3.648) 3.665 2.914 ( -0.265 -0.570 2.906) 2.973 2.945 ( 2.169 -0.344 0.139) 2.200 2.969 ( -1.172 -1.730 -0.133) 2.094 2.995 ( -0.716 -0.405 1.635) 1.830 3.065 ( -0.167 -2.340 0.545) 2.408 3.098 ( -1.061 2.080 0.828) 2.477 3.117 ( -0.387 -1.003 -0.411) 1.151 3.149 ( 0.292 -0.434 0.704) 0.877 3.172 ( 0.800 -0.655 1.699) 1.989 3.291 ( 2.545 2.977 -5.019) 6.366 3.395 ( 2.153 -1.714 -6.098) 6.691 3.697 ( -2.013 1.574 2.984) 3.929 3.786 ( -1.482 -2.425 1.331) 3.138 3.859 ( -0.511 1.168 0.045) 1.276 3.885 ( 1.031 -0.312 -0.104) 1.082 4.137 ( -0.016 2.694 -0.109) 2.697 4.164 ( 0.664 0.543 -0.706) 1.111 4.200 ( -0.040 -0.070 0.445) 0.453 4.207 ( -0.160 0.114 0.052) 0.203 4.236 ( -0.411 -0.283 -0.934) 1.059 4.254 ( -0.312 0.407 -1.537) 1.621 4.356 ( 0.577 -1.210 0.475) 1.422 4.393 ( 0.149 -3.233 -1.026) 3.395 4.407 ( 0.203 1.260 2.182) 2.528 4.446 ( 0.195 -0.853 0.679) 1.107 4.477 ( -0.495 0.326 -0.432) 0.734 4.498 ( -0.624 -0.354 -0.491) 0.869 4.533 ( -0.774 1.182 1.247) 1.885 4.561 ( -0.337 -0.196 1.001) 1.074 4.619 ( 0.657 0.103 -0.729) 0.987 4.624 ( 0.737 -0.032 -1.193) 1.403 7.804 ( 0.012 0.112 0.124) 0.168 7.810 ( 0.076 -0.170 -0.117) 0.220 9.331 ( -0.154 0.595 0.266) 0.670 9.349 ( 0.414 0.001 -0.373) 0.557 9.747 ( -0.921 -0.025 1.429) 1.700 9.772 ( 0.901 -0.763 0.686) 1.366 10.051 ( -0.558 0.608 0.650) 1.050 10.085 ( 0.526 -0.725 -0.428) 0.993 10.262 ( -0.218 1.695 0.226) 1.724 10.330 ( 0.293 -1.134 -2.113) 2.416 10.904 ( 0.849 0.891 0.676) 1.405 10.948 ( -0.694 -0.904 -0.882) 1.441 ======================= Grid point 58 (29/54) ======================= q-point: (-0.38 0.25 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -9.141 -3.972 -0.653) 9.988 0.849 ( -3.178 -5.615 -3.248) 7.223 0.951 ( -9.992 0.490 -1.056) 10.059 0.990 ( -2.963 -0.634 -2.748) 4.090 1.038 ( 2.542 -0.771 2.144) 3.414 1.072 ( -2.107 -1.034 2.723) 3.595 1.114 ( 2.078 2.719 2.288) 4.117 1.155 ( -0.862 2.237 -1.026) 2.607 1.208 ( -3.527 3.952 0.925) 5.377 1.292 ( 0.656 -0.364 0.195) 0.775 1.329 ( -2.121 -3.471 0.359) 4.083 1.358 ( -0.308 -1.787 -1.530) 2.373 1.438 ( 1.695 1.021 -1.329) 2.383 1.456 ( 1.295 -1.341 1.074) 2.152 1.492 ( -6.354 -0.980 -0.614) 6.458 1.537 ( 2.134 -2.757 -2.541) 4.314 1.565 ( -3.331 1.269 0.699) 3.632 1.621 ( 1.855 0.245 1.449) 2.366 1.652 ( 5.437 1.013 -1.532) 5.739 1.669 ( 2.265 3.233 -0.578) 3.989 1.680 ( 0.239 -1.519 -3.700) 4.006 1.744 ( 1.561 0.041 0.318) 1.594 1.764 ( 3.094 -0.122 -0.514) 3.138 1.793 ( 2.606 4.666 -0.674) 5.387 1.829 ( -1.152 -2.048 0.685) 2.448 1.870 ( 1.370 1.755 0.798) 2.365 1.900 ( -0.862 0.798 2.236) 2.525 1.936 ( 2.358 2.925 -0.482) 3.788 1.939 ( 0.782 -0.659 -0.531) 1.152 1.975 ( 2.180 -0.122 0.025) 2.183 2.058 ( 2.785 -3.263 -0.666) 4.341 2.068 ( -0.209 -0.376 -2.194) 2.236 2.130 ( 1.054 3.279 2.098) 4.033 2.190 ( 1.208 -0.043 2.916) 3.157 2.213 ( -0.751 -0.566 -0.103) 0.946 2.248 ( -0.211 -0.181 1.683) 1.706 2.269 ( -0.305 -0.623 -1.884) 2.007 2.314 ( -0.616 -2.112 -1.922) 2.921 2.368 ( -1.292 -0.478 -1.090) 1.756 2.396 ( 0.184 0.435 0.135) 0.491 2.423 ( -0.482 1.067 1.598) 1.981 2.477 ( -0.737 -1.580 1.144) 2.085 2.511 ( -0.589 -1.682 -0.202) 1.794 2.532 ( -0.934 -0.508 -2.860) 3.051 2.572 ( -0.476 -2.860 -0.516) 2.945 2.612 ( 0.279 -1.687 -3.598) 3.984 2.661 ( 2.761 0.249 2.922) 4.028 2.682 ( 1.842 -1.037 0.534) 2.180 2.745 ( -0.348 3.996 -0.047) 4.011 2.762 ( -1.130 4.631 -1.054) 4.882 2.818 ( -1.005 2.671 0.190) 2.860 2.860 ( -2.990 -0.188 -1.186) 3.222 2.896 ( -3.217 1.258 1.498) 3.765 2.898 ( -0.539 1.240 2.290) 2.660 2.951 ( 0.824 -3.287 -0.316) 3.403 2.994 ( 3.166 -1.450 0.028) 3.482 3.025 ( 2.544 -1.021 1.259) 3.017 3.070 ( 0.542 -0.899 1.114) 1.531 3.097 ( 2.689 0.190 0.793) 2.810 3.158 ( 2.514 0.183 0.908) 2.679 3.193 ( 2.974 -1.035 0.828) 3.256 3.210 ( 1.789 -0.782 1.448) 2.431 3.312 ( 3.905 3.376 -5.642) 7.647 3.411 ( 4.686 -1.242 -6.280) 7.933 3.695 ( -0.722 1.400 3.246) 3.608 3.775 ( -1.281 -2.254 2.302) 3.467 3.861 ( 1.061 1.843 -0.796) 2.271 3.919 ( 2.408 -1.003 0.291) 2.625 4.136 ( -0.067 2.008 -0.411) 2.051 4.166 ( 0.164 0.938 -0.882) 1.298 4.193 ( -0.768 0.117 0.419) 0.883 4.196 ( -0.993 -0.070 -0.278) 1.034 4.221 ( -1.052 0.058 -0.451) 1.146 4.232 ( -0.974 -0.537 -0.392) 1.179 4.373 ( 1.050 -1.512 0.022) 1.841 4.387 ( 0.161 -2.037 -0.992) 2.272 4.430 ( 0.555 0.983 2.156) 2.433 4.449 ( -0.482 0.091 0.104) 0.502 4.468 ( -0.200 -0.308 0.398) 0.542 4.476 ( -0.933 -0.345 -1.325) 1.657 4.527 ( -0.968 0.992 1.584) 2.105 4.557 ( -0.950 -0.267 1.168) 1.529 4.617 ( -0.082 0.280 -0.997) 1.039 4.629 ( 0.612 -0.225 -1.118) 1.294 7.804 ( -0.051 0.079 0.100) 0.137 7.810 ( -0.074 -0.158 -0.151) 0.231 9.339 ( 0.894 0.566 -0.027) 1.058 9.362 ( 1.350 -0.363 -0.392) 1.452 9.697 ( -5.270 0.884 0.950) 5.427 9.766 ( -2.315 -2.148 1.249) 3.397 10.046 ( -0.461 0.895 0.674) 1.211 10.096 ( 0.987 -1.118 -0.321) 1.525 10.274 ( 1.106 2.129 0.546) 2.461 10.327 ( 1.269 -0.219 -2.709) 2.999 10.926 ( -0.445 -0.037 -1.120) 1.206 10.934 ( 1.358 -0.247 0.775) 1.583 ======================= Grid point 59 (30/54) ======================= q-point: (-0.25 0.25 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( -12.628 0.024 -0.217) 12.630 0.634 ( -14.248 5.243 -4.166) 15.744 0.842 ( -0.442 -11.862 -2.943) 12.229 0.880 ( -7.475 -4.737 -2.267) 9.135 0.994 ( -7.295 4.227 3.467) 9.116 1.114 ( -0.457 -1.429 4.703) 4.936 1.135 ( -0.182 3.573 -3.791) 5.212 1.141 ( -3.264 1.998 0.541) 3.865 1.188 ( 0.996 3.366 4.641) 5.819 1.251 ( -4.779 -0.516 1.287) 4.976 1.287 ( -2.715 -1.285 -0.991) 3.163 1.320 ( -0.571 1.931 -2.475) 3.191 1.363 ( -1.079 -0.041 -1.771) 2.074 1.458 ( 0.173 -0.344 1.594) 1.640 1.500 ( 0.783 -0.935 -0.591) 1.355 1.527 ( 1.207 0.889 2.553) 2.960 1.583 ( -0.321 -1.564 -0.241) 1.614 1.644 ( 1.671 -5.095 -0.533) 5.388 1.663 ( 0.226 -1.858 -1.253) 2.252 1.724 ( 4.160 -3.179 -2.350) 5.739 1.735 ( -0.971 2.873 0.528) 3.078 1.775 ( 6.548 2.039 -0.508) 6.877 1.803 ( 2.313 0.826 1.264) 2.762 1.830 ( 2.241 1.392 -2.071) 3.354 1.881 ( 0.813 1.013 -1.804) 2.223 1.895 ( 5.481 2.669 -0.113) 6.098 1.941 ( 4.481 1.973 -0.383) 4.911 1.967 ( 0.555 1.639 0.501) 1.801 1.983 ( 2.223 -1.949 1.725) 3.423 2.038 ( 3.084 0.399 1.125) 3.307 2.069 ( 1.741 -0.243 2.377) 2.957 2.106 ( 0.928 -0.732 0.815) 1.436 2.167 ( -0.322 -0.046 -1.738) 1.768 2.203 ( 1.347 0.008 0.430) 1.414 2.222 ( 1.396 -0.787 0.374) 1.646 2.256 ( -0.240 -0.798 -1.046) 1.337 2.267 ( 0.187 -1.242 0.310) 1.294 2.282 ( -1.736 -1.478 -0.652) 2.372 2.346 ( 0.377 1.538 0.964) 1.854 2.405 ( 0.209 1.619 -0.372) 1.674 2.417 ( -0.486 2.159 0.628) 2.300 2.458 ( -0.654 -0.924 -1.913) 2.223 2.491 ( -0.818 -2.885 1.308) 3.272 2.521 ( -0.462 -2.849 3.183) 4.297 2.549 ( -1.126 -1.824 -1.782) 2.788 2.597 ( 0.063 -2.499 -2.452) 3.502 2.660 ( -2.378 3.109 -1.903) 4.352 2.699 ( -0.453 0.187 -1.261) 1.353 2.729 ( -1.356 2.626 -0.760) 3.052 2.747 ( -1.891 0.545 -2.469) 3.157 2.785 ( -0.913 1.431 1.638) 2.359 2.810 ( 0.075 2.912 0.561) 2.966 2.850 ( -1.536 1.242 1.103) 2.262 2.905 ( -0.741 2.103 1.300) 2.581 2.979 ( 1.990 -4.203 -0.911) 4.739 3.047 ( 2.336 -2.751 -0.902) 3.720 3.089 ( 2.830 -2.279 0.054) 3.634 3.110 ( 2.918 -0.958 1.567) 3.448 3.159 ( 2.973 0.775 0.582) 3.127 3.205 ( 2.076 1.192 -0.396) 2.426 3.239 ( 0.735 -1.185 1.904) 2.359 3.261 ( 2.764 -0.114 0.477) 2.807 3.344 ( 4.510 4.598 -6.558) 9.192 3.473 ( 6.571 -1.607 -5.563) 8.758 3.716 ( 0.103 0.994 3.908) 4.033 3.771 ( -1.445 -1.301 3.573) 4.068 3.886 ( 2.354 1.868 -0.904) 3.139 3.970 ( 2.830 -1.772 0.388) 3.362 4.126 ( -0.276 0.652 -0.858) 1.112 4.147 ( -1.150 0.229 -1.961) 2.285 4.178 ( -0.678 0.321 0.010) 0.750 4.185 ( -0.600 0.300 1.004) 1.208 4.200 ( -0.999 0.348 0.506) 1.173 4.211 ( -1.477 -0.065 0.796) 1.679 4.382 ( 0.095 -0.718 -0.718) 1.020 4.393 ( 0.959 -1.266 -0.167) 1.597 4.431 ( -1.142 0.181 -0.266) 1.186 4.445 ( -1.089 -0.391 -1.124) 1.613 4.460 ( 0.964 0.272 1.224) 1.582 4.475 ( -0.040 -0.435 1.193) 1.270 4.521 ( -0.874 0.790 1.307) 1.760 4.546 ( -1.027 -0.362 1.167) 1.596 4.605 ( -0.276 0.593 -1.184) 1.352 4.629 ( 0.361 -0.430 -1.281) 1.399 7.804 ( -0.013 0.017 0.016) 0.027 7.806 ( -0.102 -0.069 -0.117) 0.170 9.356 ( 1.063 0.889 -0.625) 1.520 9.388 ( 1.545 -0.385 -0.205) 1.605 9.583 ( -7.372 1.499 0.409) 7.534 9.706 ( -5.074 -4.297 0.420) 6.663 10.045 ( -0.303 1.246 0.800) 1.512 10.112 ( 1.107 -1.524 -0.813) 2.052 10.313 ( 2.752 2.663 1.150) 3.999 10.340 ( 2.270 0.751 -1.960) 3.092 10.908 ( -0.379 1.165 -1.078) 1.632 10.967 ( 1.361 -1.224 0.635) 1.938 ======================= Grid point 60 (31/54) ======================= q-point: (-0.12 0.25 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( -9.649 4.986 2.218) 11.085 0.424 ( -7.749 8.072 7.447) 13.441 0.737 ( -4.906 -7.949 -2.463) 9.660 0.820 ( -5.378 -0.681 4.849) 7.273 0.880 ( -5.567 2.036 7.945) 9.912 1.058 ( -1.560 0.193 -5.421) 5.645 1.068 ( -2.080 1.747 -1.530) 3.118 1.151 ( -0.571 -1.140 -0.398) 1.335 1.195 ( -2.859 2.000 -1.574) 3.828 1.219 ( -1.905 0.083 2.274) 2.968 1.238 ( -0.557 -1.454 3.850) 4.153 1.336 ( 2.791 -1.336 -1.274) 3.346 1.375 ( 3.073 0.571 -4.759) 5.693 1.472 ( -0.629 1.800 1.989) 2.755 1.511 ( 1.135 0.403 2.723) 2.977 1.557 ( -0.004 -5.981 1.238) 6.108 1.577 ( 0.412 1.176 1.191) 1.724 1.638 ( 0.068 -0.516 -0.573) 0.774 1.684 ( -2.866 -3.994 -0.723) 4.968 1.747 ( 3.594 0.628 -1.317) 3.878 1.764 ( 3.351 -0.451 2.423) 4.160 1.841 ( 1.174 0.907 -3.063) 3.403 1.858 ( 2.112 -2.199 2.117) 3.711 1.863 ( -1.241 3.448 -2.394) 4.377 1.907 ( 6.494 1.216 -0.905) 6.669 1.962 ( 0.054 0.603 1.297) 1.431 1.989 ( 3.719 -1.156 -2.582) 4.673 2.013 ( 1.146 1.882 -1.650) 2.753 2.037 ( 1.195 -1.202 -0.623) 1.806 2.054 ( 4.568 3.544 -0.548) 5.807 2.110 ( 0.530 1.264 1.097) 1.755 2.119 ( -0.064 -1.681 -0.622) 1.793 2.141 ( -2.177 -0.260 -2.482) 3.312 2.199 ( -0.897 0.113 0.398) 0.987 2.205 ( -2.138 -0.952 -1.654) 2.866 2.234 ( -0.747 0.099 2.199) 2.324 2.280 ( 0.393 -0.923 0.848) 1.313 2.309 ( -1.655 -0.526 -1.445) 2.260 2.337 ( 3.014 1.450 1.104) 3.522 2.388 ( -0.499 0.752 -1.311) 1.592 2.442 ( 0.026 0.628 -1.325) 1.467 2.461 ( 2.541 0.733 0.219) 2.653 2.483 ( -3.918 -1.288 -0.386) 4.142 2.503 ( -0.173 -0.595 1.471) 1.596 2.557 ( 0.810 -3.031 3.338) 4.581 2.580 ( -1.077 -2.803 1.800) 3.501 2.616 ( 0.163 1.728 -2.577) 3.107 2.669 ( -0.267 1.576 -1.802) 2.408 2.687 ( -1.413 1.712 -0.755) 2.345 2.717 ( 0.261 0.371 -0.390) 0.598 2.797 ( 0.582 0.499 0.828) 1.129 2.832 ( 1.014 2.895 1.178) 3.286 2.864 ( 0.801 1.202 1.517) 2.095 2.886 ( -1.216 1.546 0.239) 1.981 2.994 ( 0.782 -3.331 -1.767) 3.851 3.057 ( 0.185 -4.257 -1.678) 4.580 3.116 ( 0.881 -0.584 -1.036) 1.480 3.181 ( 2.697 -1.622 -0.717) 3.228 3.188 ( 0.311 1.484 0.271) 1.540 3.228 ( 1.369 2.573 -1.377) 3.224 3.259 ( -0.070 -1.754 3.598) 4.003 3.292 ( 1.179 0.076 -1.872) 2.214 3.384 ( 4.164 5.565 -4.950) 8.533 3.546 ( 5.125 -2.058 -5.096) 7.515 3.745 ( -0.318 0.766 4.002) 4.087 3.780 ( -0.834 -0.594 5.026) 5.129 3.924 ( 2.058 1.472 -1.124) 2.769 4.016 ( 1.746 -2.666 -0.347) 3.206 4.119 ( -0.225 0.349 -0.702) 0.815 4.123 ( 0.578 0.153 -0.543) 0.808 4.171 ( -0.297 0.274 1.097) 1.170 4.186 ( -1.051 -0.264 1.316) 1.705 4.188 ( -0.376 0.403 0.626) 0.834 4.198 ( -0.423 0.176 0.845) 0.961 4.377 ( -0.528 -0.037 0.138) 0.547 4.398 ( -0.666 -1.035 0.108) 1.236 4.417 ( 0.286 0.058 -0.380) 0.479 4.423 ( -0.206 -0.144 -0.877) 0.912 4.474 ( -0.472 -0.360 0.709) 0.924 4.483 ( -0.291 -0.587 0.895) 1.109 4.515 ( -0.498 0.749 0.680) 1.128 4.540 ( -0.525 -0.540 0.745) 1.059 4.592 ( -0.087 0.914 -1.429) 1.698 4.624 ( 0.280 -0.541 -1.506) 1.625 7.804 ( 0.064 0.054 -0.005) 0.084 7.806 ( 0.083 -0.000 -0.006) 0.084 9.362 ( -0.201 1.432 -0.488) 1.526 9.399 ( -1.396 -0.292 0.480) 1.505 9.467 ( -3.928 1.177 -0.637) 4.150 9.591 ( -5.986 -4.371 -2.717) 7.894 10.045 ( -0.335 1.443 0.719) 1.646 10.119 ( 0.611 -1.603 -1.818) 2.500 10.370 ( 2.411 2.994 0.506) 3.877 10.420 ( 6.419 0.211 3.277) 7.210 10.902 ( 0.237 1.829 0.098) 1.847 10.986 ( 0.449 -1.621 -0.150) 1.689 ======================= Grid point 61 (32/54) ======================= q-point: ( 0.00 -0.50 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.485 ( 3.181 -11.568 -0.232) 12.000 0.485 ( 3.181 11.568 -0.232) 12.000 0.681 ( 3.578 -12.092 6.330) 14.110 0.681 ( 3.578 12.092 6.330) 14.110 1.009 ( -2.352 -2.136 2.601) 4.106 1.009 ( -2.352 2.136 2.601) 4.106 1.058 ( 1.184 -3.431 -7.360) 8.206 1.058 ( 1.184 3.431 -7.360) 8.206 1.190 ( -2.424 -6.576 7.219) 10.061 1.190 ( -2.424 6.576 7.219) 10.061 1.257 ( -1.407 -5.370 2.191) 5.968 1.257 ( -1.407 5.370 2.191) 5.968 1.447 ( 2.748 -4.517 -2.080) 5.681 1.447 ( 2.748 4.517 -2.080) 5.681 1.548 ( -0.981 -0.778 1.706) 2.116 1.548 ( -0.981 0.778 1.706) 2.116 1.571 ( -1.047 -2.440 2.048) 3.353 1.571 ( -1.047 2.440 2.048) 3.353 1.749 ( 1.411 -3.996 3.715) 5.636 1.749 ( 1.411 3.996 3.715) 5.636 1.841 ( 1.941 -1.900 -2.631) 3.782 1.841 ( 1.941 1.900 -2.631) 3.782 1.853 ( -1.499 -3.550 -2.944) 4.849 1.853 ( -1.499 3.550 -2.944) 4.849 1.966 ( -1.939 -1.273 -4.097) 4.708 1.966 ( -1.939 1.273 -4.097) 4.708 2.002 ( -0.695 -1.850 -0.722) 2.104 2.002 ( -0.695 1.850 -0.722) 2.104 2.038 ( 2.766 -1.352 -3.073) 4.350 2.038 ( 2.766 1.352 -3.073) 4.350 2.111 ( -2.029 -1.339 -0.950) 2.610 2.111 ( -2.029 1.339 -0.950) 2.610 2.149 ( 1.520 -0.708 -1.328) 2.139 2.149 ( 1.520 0.708 -1.328) 2.139 2.235 ( -1.018 -2.185 1.559) 2.870 2.235 ( -1.018 2.185 1.559) 2.870 2.275 ( 1.851 -0.094 -0.846) 2.038 2.275 ( 1.851 0.094 -0.846) 2.038 2.389 ( 0.149 -1.263 -1.142) 1.710 2.389 ( 0.149 1.263 -1.142) 1.710 2.429 ( -1.702 -1.912 0.097) 2.561 2.429 ( -1.702 1.912 0.097) 2.561 2.498 ( -1.185 -4.060 2.654) 4.993 2.498 ( -1.185 4.060 2.654) 4.993 2.549 ( 0.672 -1.964 1.648) 2.650 2.549 ( 0.672 1.964 1.648) 2.650 2.657 ( 1.124 -2.174 -0.393) 2.479 2.657 ( 1.124 2.174 -0.393) 2.479 2.728 ( 1.143 -2.027 0.546) 2.390 2.728 ( 1.143 2.027 0.546) 2.390 2.841 ( -0.109 -1.652 0.058) 1.657 2.841 ( -0.109 1.652 0.058) 1.657 2.909 ( 0.739 -1.677 1.343) 2.272 2.909 ( 0.739 1.677 1.343) 2.272 2.969 ( -0.493 -1.420 -2.053) 2.544 2.969 ( -0.493 1.420 -2.053) 2.544 3.135 ( -1.166 -1.548 -0.545) 2.013 3.135 ( -1.166 1.548 -0.545) 2.013 3.252 ( 0.158 -1.461 1.697) 2.245 3.252 ( 0.158 1.461 1.697) 2.245 3.266 ( -0.085 -1.504 -1.121) 1.878 3.266 ( -0.085 1.504 -1.121) 1.878 3.500 ( 1.358 -4.706 -5.528) 7.386 3.500 ( 1.358 4.706 -5.528) 7.386 3.786 ( -0.752 -1.385 4.801) 5.054 3.786 ( -0.752 1.385 4.801) 5.054 3.966 ( -0.238 -2.300 -1.523) 2.769 3.966 ( -0.238 2.300 -1.523) 2.769 4.134 ( 0.540 -0.244 -0.346) 0.686 4.134 ( 0.540 0.244 -0.346) 0.686 4.179 ( -0.214 -0.613 1.139) 1.311 4.179 ( -0.214 0.613 1.139) 1.311 4.197 ( 0.133 -0.267 1.162) 1.199 4.197 ( 0.133 0.267 1.162) 1.199 4.376 ( 0.166 -0.579 0.302) 0.674 4.376 ( 0.166 0.579 0.302) 0.674 4.428 ( 0.817 -0.089 -0.025) 0.822 4.428 ( 0.817 0.089 -0.025) 0.822 4.460 ( -1.127 -0.155 0.205) 1.156 4.460 ( -1.127 0.155 0.205) 1.156 4.525 ( -0.331 -0.650 0.368) 0.817 4.525 ( -0.331 0.650 0.368) 0.817 4.603 ( 0.298 -0.938 -1.461) 1.761 4.603 ( 0.298 0.938 -1.461) 1.761 7.806 ( -0.046 -0.059 0.017) 0.077 7.806 ( -0.046 0.059 0.017) 0.077 9.368 ( 0.430 -0.400 -0.321) 0.669 9.368 ( 0.430 0.400 -0.321) 0.669 9.461 ( -0.836 -2.148 -1.216) 2.606 9.461 ( -0.836 2.148 -1.216) 2.606 10.077 ( -0.149 -1.921 -0.395) 1.967 10.077 ( -0.149 1.921 -0.395) 1.967 10.469 ( 0.763 -3.019 1.378) 3.405 10.469 ( 0.763 3.019 1.378) 3.405 10.951 ( 0.216 -1.794 0.040) 1.807 10.951 ( 0.216 1.794 0.040) 1.807 ======================= Grid point 63 (33/54) ======================= q-point: ( 0.12 -0.50 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.586 ( 6.913 -6.817 -1.262) 9.790 0.586 ( 6.913 6.817 -1.262) 9.790 0.793 ( 3.047 -10.429 6.799) 12.817 0.793 ( 3.047 10.429 6.799) 12.817 0.970 ( 0.080 -3.398 -4.284) 5.469 0.970 ( 0.080 3.398 -4.284) 5.469 1.045 ( 2.738 -3.355 -6.115) 7.493 1.045 ( 2.738 3.355 -6.115) 7.493 1.198 ( -1.136 -2.871 2.565) 4.014 1.198 ( -1.136 2.871 2.565) 4.014 1.332 ( 3.072 -4.449 7.192) 8.997 1.332 ( 3.072 4.449 7.192) 8.997 1.462 ( 0.803 -4.466 2.930) 5.402 1.462 ( 0.803 4.466 2.930) 5.402 1.550 ( 0.953 -1.380 1.531) 2.271 1.550 ( 0.953 1.380 1.531) 2.271 1.605 ( 1.094 -1.990 4.377) 4.931 1.605 ( 1.094 1.990 4.377) 4.931 1.702 ( -5.427 -1.388 -2.867) 6.292 1.702 ( -5.427 1.388 -2.867) 6.292 1.765 ( -4.658 -1.847 -6.425) 8.147 1.765 ( -4.658 1.847 -6.425) 8.147 1.863 ( 0.162 -1.617 1.746) 2.385 1.863 ( 0.162 1.617 1.746) 2.385 1.928 ( 1.839 -3.264 -3.417) 5.070 1.928 ( 1.839 3.264 -3.417) 5.070 1.993 ( 0.406 -2.523 -0.843) 2.691 1.993 ( 0.406 2.523 -0.843) 2.691 2.022 ( -3.135 -1.050 -0.303) 3.320 2.022 ( -3.135 1.050 -0.303) 3.320 2.121 ( 1.395 -1.276 -0.272) 1.910 2.121 ( 1.395 1.276 -0.272) 1.910 2.168 ( 1.151 -1.512 0.484) 1.961 2.168 ( 1.151 1.512 0.484) 1.961 2.183 ( -0.402 -3.046 -3.458) 4.626 2.183 ( -0.402 3.046 -3.458) 4.626 2.324 ( -0.395 -0.759 0.856) 1.210 2.324 ( -0.395 0.759 0.856) 1.210 2.374 ( -3.122 -2.271 -1.146) 4.027 2.374 ( -3.122 2.271 -1.146) 4.027 2.413 ( 2.884 -0.136 1.544) 3.274 2.413 ( 2.884 0.136 1.544) 3.274 2.467 ( -2.748 -1.801 0.443) 3.315 2.467 ( -2.748 1.801 0.443) 3.315 2.578 ( 0.576 -2.824 1.739) 3.366 2.578 ( 0.576 2.824 1.739) 3.366 2.683 ( 2.932 -1.865 -1.379) 3.738 2.683 ( 2.932 1.865 -1.379) 3.738 2.764 ( 1.364 -1.777 1.569) 2.735 2.764 ( 1.364 1.777 1.569) 2.735 2.833 ( -1.190 -2.254 0.142) 2.552 2.833 ( -1.190 2.254 0.142) 2.552 2.907 ( -1.233 -1.364 0.299) 1.863 2.907 ( -1.233 1.364 0.299) 1.863 2.945 ( -0.642 -1.200 -2.849) 3.157 2.945 ( -0.642 1.200 -2.849) 3.157 3.099 ( -2.386 -0.636 1.059) 2.687 3.099 ( -2.386 0.636 1.059) 2.687 3.225 ( -1.425 -0.253 -2.718) 3.079 3.225 ( -1.425 0.253 -2.718) 3.079 3.271 ( -2.017 -1.424 3.484) 4.270 3.271 ( -2.017 1.424 3.484) 4.270 3.460 ( -0.737 -4.438 -5.905) 7.423 3.460 ( -0.737 4.438 -5.905) 7.423 3.801 ( -1.593 -1.988 4.685) 5.333 3.801 ( -1.593 1.988 4.685) 5.333 3.943 ( -1.009 -1.611 -1.349) 2.331 3.943 ( -1.009 1.611 -1.349) 2.331 4.136 ( 0.367 -0.301 -0.755) 0.892 4.136 ( 0.367 0.301 -0.755) 0.892 4.185 ( 0.229 -0.407 0.518) 0.697 4.185 ( 0.229 0.407 0.518) 0.697 4.215 ( 0.699 -0.571 1.388) 1.655 4.215 ( 0.699 0.571 1.388) 1.655 4.382 ( -0.033 -0.838 -0.248) 0.875 4.382 ( -0.033 0.838 -0.248) 0.875 4.428 ( -0.594 -0.263 -0.862) 1.079 4.428 ( -0.594 0.263 -0.862) 1.079 4.463 ( 1.038 -0.458 1.524) 1.900 4.463 ( 1.038 0.458 1.524) 1.900 4.523 ( -0.070 -0.532 0.380) 0.657 4.523 ( -0.070 0.532 0.380) 0.657 4.601 ( 0.548 -0.753 -1.344) 1.635 4.601 ( 0.548 0.753 -1.344) 1.635 7.805 ( -0.073 -0.013 0.027) 0.079 7.805 ( -0.073 0.013 0.027) 0.079 9.409 ( 1.202 -1.457 -0.086) 1.891 9.409 ( 1.202 1.457 -0.086) 1.891 9.458 ( 3.796 -1.424 -0.758) 4.124 9.458 ( 3.796 1.424 -0.758) 4.124 10.072 ( -0.220 -1.503 -0.134) 1.525 10.072 ( -0.220 1.503 -0.134) 1.525 10.449 ( -3.317 -2.617 0.400) 4.244 10.449 ( -3.317 2.617 0.400) 4.244 10.952 ( -0.163 -0.205 -0.084) 0.275 10.952 ( -0.163 0.205 -0.084) 0.275 ======================= Grid point 65 (34/54) ======================= q-point: ( 0.25 -0.50 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.673 ( 6.036 -2.623 -6.211) 9.049 0.673 ( 6.036 2.623 -6.211) 9.049 0.870 ( 0.009 -6.342 3.625) 7.305 0.870 ( 0.009 6.342 3.625) 7.305 0.977 ( 4.528 -2.993 -2.178) 5.848 0.977 ( 4.528 2.993 -2.178) 5.848 1.109 ( 5.954 -2.201 0.922) 6.414 1.109 ( 5.954 2.201 0.922) 6.414 1.221 ( 1.609 -2.076 2.860) 3.883 1.221 ( 1.609 2.076 2.860) 3.883 1.350 ( -0.504 -1.324 -1.289) 1.915 1.350 ( -0.504 1.324 -1.289) 1.915 1.491 ( -2.857 -1.294 1.661) 3.549 1.491 ( -2.857 1.294 1.661) 3.549 1.543 ( -4.457 -1.419 -2.962) 5.536 1.543 ( -4.457 1.419 -2.962) 5.536 1.603 ( -1.064 -0.462 -3.488) 3.676 1.603 ( -1.064 0.462 -3.488) 3.676 1.660 ( 0.210 -1.058 2.223) 2.471 1.660 ( 0.210 1.058 2.223) 2.471 1.736 ( 5.083 -1.058 5.677) 7.693 1.736 ( 5.083 1.058 5.677) 7.693 1.842 ( -3.062 -2.220 -0.811) 3.868 1.842 ( -3.062 2.220 -0.811) 3.868 1.912 ( -3.655 -3.155 1.733) 5.130 1.912 ( -3.655 3.155 1.733) 5.130 1.950 ( -2.902 -3.148 -4.861) 6.478 1.950 ( -2.902 3.148 -4.861) 6.478 2.005 ( 3.689 -3.526 -0.103) 5.104 2.005 ( 3.689 3.526 -0.103) 5.104 2.132 ( -0.059 -2.617 0.387) 2.646 2.132 ( -0.059 2.617 0.387) 2.646 2.171 ( -0.047 -1.475 2.077) 2.548 2.171 ( -0.047 1.475 2.077) 2.548 2.223 ( 0.149 -0.240 0.142) 0.316 2.223 ( 0.149 0.240 0.142) 0.316 2.265 ( -2.269 -0.533 -1.699) 2.884 2.265 ( -2.269 0.533 -1.699) 2.884 2.331 ( -0.097 -0.396 -0.385) 0.561 2.331 ( -0.097 0.396 -0.385) 0.561 2.432 ( -1.059 -1.224 0.223) 1.634 2.432 ( -1.059 1.224 0.223) 1.634 2.470 ( 0.890 -1.105 0.544) 1.520 2.470 ( 0.890 1.105 0.544) 1.520 2.596 ( 0.675 -3.985 0.410) 4.063 2.596 ( 0.675 3.985 0.410) 4.063 2.733 ( 3.478 -2.223 -2.600) 4.878 2.733 ( 3.478 2.223 -2.600) 4.878 2.780 ( -1.145 -1.090 -2.288) 2.781 2.780 ( -1.145 1.090 -2.288) 2.781 2.805 ( -0.280 -2.652 1.613) 3.117 2.805 ( -0.280 2.652 1.613) 3.117 2.887 ( -1.507 -1.655 1.600) 2.751 2.887 ( -1.507 1.655 1.600) 2.751 2.911 ( -0.294 -1.638 -2.070) 2.656 2.911 ( -0.294 1.638 -2.070) 2.656 3.073 ( -2.281 -2.044 2.364) 3.869 3.073 ( -2.281 2.044 2.364) 3.869 3.176 ( -2.042 -1.446 -1.085) 2.727 3.176 ( -2.042 1.446 -1.085) 2.727 3.232 ( -4.421 -2.090 2.521) 5.501 3.232 ( -4.421 2.090 2.521) 5.501 3.403 ( -0.472 -3.747 -6.020) 7.107 3.403 ( -0.472 3.747 -6.020) 7.107 3.792 ( -2.755 -2.349 3.790) 5.241 3.792 ( -2.755 2.349 3.790) 5.241 3.913 ( -1.384 -0.722 -0.946) 1.825 3.913 ( -1.384 0.722 -0.946) 1.825 4.141 ( 0.978 -0.396 -0.925) 1.403 4.141 ( 0.978 0.396 -0.925) 1.403 4.196 ( 0.437 -0.169 0.460) 0.656 4.196 ( 0.437 0.169 0.460) 0.656 4.240 ( 1.147 -1.232 0.586) 1.782 4.240 ( 1.147 1.232 0.586) 1.782 4.368 ( -0.902 -0.806 -0.767) 1.432 4.368 ( -0.902 0.806 -0.767) 1.432 4.416 ( -0.259 -0.764 -0.159) 0.822 4.416 ( -0.259 0.764 -0.159) 0.822 4.489 ( 0.396 -0.349 1.087) 1.208 4.489 ( 0.396 0.349 1.087) 1.208 4.533 ( 0.657 -0.390 0.742) 1.065 4.533 ( 0.657 0.390 0.742) 1.065 4.604 ( 0.855 -0.528 -1.166) 1.539 4.604 ( 0.855 0.528 -1.166) 1.539 7.804 ( 0.027 -0.132 -0.007) 0.135 7.804 ( 0.027 0.132 -0.007) 0.135 9.387 ( -1.762 -0.141 -0.385) 1.809 9.387 ( -1.762 0.141 -0.385) 1.809 9.583 ( 7.709 -0.386 0.618) 7.743 9.583 ( 7.709 0.386 0.618) 7.743 10.068 ( -0.134 -1.099 0.121) 1.114 10.068 ( -0.134 1.099 0.121) 1.114 10.377 ( -3.891 -2.108 -0.656) 4.474 10.377 ( -3.891 2.108 -0.656) 4.474 10.944 ( -0.545 -1.313 -0.209) 1.436 10.944 ( -0.545 1.313 -0.209) 1.436 ======================= Grid point 67 (35/54) ======================= q-point: ( 0.38 -0.50 -0.75) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.742 ( 5.541 -2.047 -4.253) 7.279 0.742 ( 5.541 2.047 -4.253) 7.279 0.878 ( 1.282 -3.945 0.615) 4.193 0.878 ( 1.282 3.945 0.615) 4.193 1.074 ( 5.387 -1.478 -0.004) 5.586 1.074 ( 5.387 1.478 -0.004) 5.586 1.189 ( -0.714 -2.994 3.123) 4.385 1.189 ( -0.714 2.994 3.123) 4.385 1.283 ( 1.983 -1.901 4.395) 5.183 1.283 ( 1.983 1.901 4.395) 5.183 1.345 ( -1.852 -1.129 -1.414) 2.589 1.345 ( -1.852 1.129 -1.414) 2.589 1.424 ( 1.678 -1.599 -2.786) 3.624 1.424 ( 1.678 1.599 -2.786) 3.624 1.489 ( -1.817 -1.684 -0.334) 2.499 1.489 ( -1.817 1.684 -0.334) 2.499 1.548 ( -0.468 -3.663 -3.037) 4.781 1.548 ( -0.468 3.663 -3.037) 4.781 1.689 ( -0.161 -0.978 1.393) 1.709 1.689 ( -0.161 0.978 1.393) 1.709 1.754 ( -3.176 -2.215 -1.839) 4.286 1.754 ( -3.176 2.215 -1.839) 4.286 1.800 ( 0.297 -1.665 -1.500) 2.260 1.800 ( 0.297 1.665 -1.500) 2.260 1.857 ( -3.405 -3.286 -2.354) 5.285 1.857 ( -3.405 3.286 -2.354) 5.285 1.931 ( 1.385 -3.439 3.341) 4.991 1.931 ( 1.385 3.439 3.341) 4.991 2.065 ( 0.036 -1.232 -0.536) 1.344 2.065 ( 0.036 1.232 -0.536) 1.344 2.094 ( -5.757 -2.467 -0.928) 6.332 2.094 ( -5.757 2.467 -0.928) 6.332 2.127 ( -0.393 -1.637 1.337) 2.150 2.127 ( -0.393 1.637 1.337) 2.150 2.232 ( 2.904 -2.574 1.579) 4.190 2.232 ( 2.904 2.574 1.579) 4.190 2.294 ( 0.766 -1.222 1.253) 1.910 2.294 ( 0.766 1.222 1.253) 1.910 2.349 ( 2.207 -1.249 -1.671) 3.037 2.349 ( 2.207 1.249 -1.671) 3.037 2.419 ( -0.211 -2.359 0.861) 2.520 2.419 ( -0.211 2.359 0.861) 2.520 2.472 ( -0.521 -2.245 1.843) 2.951 2.472 ( -0.521 2.245 1.843) 2.951 2.601 ( 0.485 -3.209 -2.032) 3.829 2.601 ( 0.485 3.209 -2.032) 3.829 2.696 ( -2.068 -2.003 -5.402) 6.122 2.696 ( -2.068 2.003 -5.402) 6.122 2.794 ( 1.782 -0.498 0.412) 1.895 2.794 ( 1.782 0.498 0.412) 1.895 2.833 ( 1.588 -1.997 1.256) 2.844 2.833 ( 1.588 1.997 1.256) 2.844 2.875 ( -1.215 -1.458 2.880) 3.450 2.875 ( -1.215 1.458 2.880) 3.450 2.918 ( 1.655 -2.461 -0.615) 3.028 2.918 ( 1.655 2.461 -0.615) 3.028 3.038 ( -2.993 -2.303 1.615) 4.107 3.038 ( -2.993 2.303 1.615) 4.107 3.142 ( -1.547 -2.035 0.324) 2.576 3.142 ( -1.547 2.035 0.324) 2.576 3.169 ( -3.456 -0.664 1.604) 3.868 3.169 ( -3.456 0.664 1.604) 3.868 3.362 ( 0.739 -3.356 -5.773) 6.719 3.362 ( 0.739 3.356 -5.773) 6.719 3.763 ( -2.902 -2.499 2.911) 4.810 3.763 ( -2.902 2.499 2.911) 4.810 3.885 ( -0.904 -0.342 -0.621) 1.149 3.885 ( -0.904 0.342 -0.621) 1.149 4.156 ( 1.221 -0.324 -0.687) 1.438 4.156 ( 1.221 0.324 -0.687) 1.438 4.204 ( 0.089 -0.590 0.435) 0.738 4.204 ( 0.089 0.590 0.435) 0.738 4.258 ( 0.578 -0.976 -0.546) 1.259 4.258 ( 0.578 0.976 -0.546) 1.259 4.348 ( -0.479 -1.063 -0.724) 1.372 4.348 ( -0.479 1.063 -0.724) 1.372 4.416 ( 0.003 -1.089 0.895) 1.410 4.416 ( 0.003 1.089 0.895) 1.410 4.495 ( -0.166 -0.568 0.233) 0.636 4.495 ( -0.166 0.568 0.233) 0.636 4.548 ( 0.187 -0.499 0.919) 1.062 4.548 ( 0.187 0.499 0.919) 1.062 4.614 ( 0.988 -0.333 -1.005) 1.448 4.614 ( 0.988 0.333 -1.005) 1.448 7.805 ( 0.082 -0.198 -0.004) 0.214 7.805 ( 0.082 0.198 -0.004) 0.214 9.356 ( -1.174 -0.386 -0.397) 1.298 9.356 ( -1.174 0.386 -0.397) 1.298 9.706 ( 4.535 -0.640 1.194) 4.733 9.706 ( 4.535 0.640 1.194) 4.733 10.068 ( -0.089 -0.857 0.192) 0.883 10.068 ( -0.089 0.857 0.192) 0.883 10.317 ( -1.846 -2.018 -0.836) 2.860 10.317 ( -1.846 2.018 -0.836) 2.860 10.932 ( -0.451 -1.863 -0.283) 1.938 10.932 ( -0.451 1.863 -0.283) 1.938 ======================= Grid point 69 (36/54) ======================= q-point: (-0.50 -0.50 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.779 ( 0.884 -2.303 -2.503) 3.514 0.779 ( 0.884 2.303 -2.503) 3.514 0.952 ( 3.656 -1.464 3.567) 5.313 0.952 ( 3.656 1.464 3.567) 5.313 1.119 ( -0.590 -2.358 -1.332) 2.772 1.119 ( -0.590 2.358 -1.332) 2.772 1.164 ( -2.962 -3.370 2.180) 4.988 1.164 ( -2.962 3.370 2.180) 4.988 1.274 ( -1.761 -2.441 0.681) 3.086 1.274 ( -1.761 2.441 0.681) 3.086 1.341 ( 0.084 -2.034 -0.189) 2.045 1.341 ( 0.084 2.034 -0.189) 2.045 1.429 ( -0.080 -4.199 -1.005) 4.318 1.429 ( -0.080 4.199 -1.005) 4.318 1.487 ( 0.849 -1.153 -1.147) 1.835 1.487 ( 0.849 1.153 -1.147) 1.835 1.564 ( 2.642 -2.278 -0.349) 3.505 1.564 ( 2.642 2.278 -0.349) 3.505 1.678 ( 2.344 -1.156 -1.092) 2.832 1.678 ( 2.344 1.156 -1.092) 2.832 1.728 ( -0.789 -2.209 -1.973) 3.065 1.728 ( -0.789 2.209 -1.973) 3.065 1.772 ( -1.671 -1.931 -2.693) 3.711 1.772 ( -1.671 1.931 -2.693) 3.711 1.837 ( 1.437 -2.305 2.049) 3.403 1.837 ( 1.437 2.305 2.049) 3.403 1.939 ( -2.301 -1.678 -1.131) 3.065 1.939 ( -2.301 1.678 -1.131) 3.065 1.965 ( -2.347 -1.265 0.786) 2.779 1.965 ( -2.347 1.265 0.786) 2.779 2.064 ( -0.687 -1.831 -2.819) 3.431 2.064 ( -0.687 1.831 -2.819) 3.431 2.165 ( 0.911 -0.446 3.544) 3.686 2.165 ( 0.911 0.446 3.544) 3.686 2.253 ( -2.675 -3.758 -0.497) 4.639 2.253 ( -2.675 3.758 -0.497) 4.639 2.265 ( 0.027 -2.260 -0.884) 2.427 2.265 ( 0.027 2.260 -0.884) 2.427 2.400 ( 1.741 -0.927 -0.018) 1.973 2.400 ( 1.741 0.927 -0.018) 1.973 2.434 ( -0.230 -0.151 1.100) 1.134 2.434 ( -0.230 0.151 1.100) 1.134 2.508 ( 2.641 -3.352 3.410) 5.463 2.508 ( 2.641 3.352 3.410) 5.463 2.581 ( -0.940 -2.554 -2.709) 3.840 2.581 ( -0.940 2.554 -2.709) 3.840 2.633 ( -0.234 -0.850 -3.449) 3.559 2.633 ( -0.234 0.850 -3.449) 3.559 2.812 ( 0.410 -2.013 0.280) 2.073 2.812 ( 0.410 2.013 0.280) 2.073 2.865 ( 0.682 -2.045 1.648) 2.714 2.865 ( 0.682 2.045 1.648) 2.714 2.890 ( 0.302 -2.562 0.868) 2.722 2.890 ( 0.302 2.562 0.868) 2.722 2.943 ( 0.572 -0.644 0.700) 1.110 2.943 ( 0.572 0.644 0.700) 1.110 3.010 ( -0.772 -2.264 1.549) 2.850 3.010 ( -0.772 2.264 1.549) 2.850 3.116 ( -1.097 -0.318 -0.077) 1.145 3.116 ( -1.097 0.318 -0.077) 1.145 3.154 ( 0.591 -1.133 1.603) 2.050 3.154 ( 0.591 1.133 1.603) 2.050 3.350 ( 2.591 -2.922 -5.704) 6.913 3.350 ( 2.591 2.922 -5.704) 6.913 3.738 ( -1.988 -2.491 2.641) 4.139 3.738 ( -1.988 2.491 2.641) 4.139 3.876 ( 0.451 -0.655 -0.384) 0.883 3.876 ( 0.451 0.655 -0.384) 0.883 4.171 ( 0.699 -0.202 -0.220) 0.760 4.171 ( 0.699 0.202 -0.220) 0.760 4.205 ( -0.361 -0.498 0.420) 0.745 4.205 ( -0.361 0.498 0.420) 0.745 4.246 ( -0.875 -1.342 -1.513) 2.203 4.246 ( -0.875 1.342 -1.513) 2.203 4.346 ( 0.723 -0.818 -0.549) 1.222 4.346 ( 0.723 0.818 -0.549) 1.222 4.428 ( 0.238 -1.008 1.637) 1.937 4.428 ( 0.238 1.008 1.637) 1.937 4.487 ( -0.618 -0.647 -0.387) 0.974 4.487 ( -0.618 0.647 -0.387) 0.974 4.552 ( -0.517 -0.759 0.969) 1.335 4.552 ( -0.517 0.759 0.969) 1.335 4.622 ( 0.671 -0.141 -0.953) 1.174 4.622 ( 0.671 0.141 -0.953) 1.174 7.807 ( 0.029 -0.199 0.022) 0.202 7.807 ( 0.029 0.199 0.022) 0.202 9.343 ( 0.053 -0.572 -0.366) 0.682 9.343 ( 0.053 0.572 -0.366) 0.682 9.755 ( -0.063 -0.827 1.185) 1.447 9.755 ( -0.063 0.827 1.185) 1.447 10.067 ( -0.063 -0.978 0.147) 0.991 10.067 ( -0.063 0.978 0.147) 0.991 10.299 ( 0.277 -1.947 -0.581) 2.050 10.299 ( 0.277 1.947 -0.581) 2.050 10.926 ( 0.021 -1.253 -0.317) 1.292 10.926 ( 0.021 1.253 -0.317) 1.292 ======================= Grid point 71 (37/54) ======================= q-point: (-0.38 -0.50 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.727 ( -4.365 -4.146 -2.636) 6.572 0.727 ( -4.365 4.146 -2.636) 6.572 0.986 ( -7.663 -0.836 0.420) 7.720 0.986 ( -7.663 0.836 0.420) 7.720 1.036 ( -0.838 -1.942 0.563) 2.189 1.036 ( -0.838 1.942 0.563) 2.189 1.166 ( 0.484 -1.587 0.782) 1.834 1.166 ( 0.484 1.587 0.782) 1.834 1.270 ( -1.132 -2.037 0.797) 2.463 1.270 ( -1.132 2.037 0.797) 2.463 1.304 ( -0.349 -1.944 -1.184) 2.303 1.304 ( -0.349 1.944 -1.184) 2.303 1.451 ( -1.065 -2.053 0.894) 2.479 1.451 ( -1.065 2.053 0.894) 2.479 1.487 ( 3.278 -2.833 0.571) 4.370 1.487 ( 3.278 2.833 0.571) 4.370 1.612 ( -1.187 -3.341 -4.422) 5.668 1.612 ( -1.187 3.341 -4.422) 5.668 1.651 ( -0.807 -0.889 -0.593) 1.339 1.651 ( -0.807 0.889 -0.593) 1.339 1.730 ( 3.210 -1.851 -0.825) 3.797 1.730 ( 3.210 1.851 -0.825) 3.797 1.785 ( 1.782 -2.053 1.058) 2.917 1.785 ( 1.782 2.053 1.058) 2.917 1.878 ( 1.707 -3.532 1.127) 4.082 1.878 ( 1.707 3.532 1.127) 4.082 1.907 ( 0.846 -1.154 1.304) 1.936 1.907 ( 0.846 1.154 1.304) 1.936 1.988 ( 1.689 -2.946 -0.376) 3.417 1.988 ( 1.689 2.946 -0.376) 3.417 2.026 ( 0.772 -3.858 -2.941) 4.912 2.026 ( 0.772 3.858 -2.941) 4.912 2.194 ( -0.236 -0.880 2.954) 3.092 2.194 ( -0.236 0.880 2.954) 3.092 2.215 ( -1.372 -2.856 0.629) 3.230 2.215 ( -1.372 2.856 0.629) 3.230 2.271 ( 1.706 -1.040 -1.431) 2.458 2.271 ( 1.706 1.040 -1.431) 2.458 2.387 ( -1.958 -1.699 0.404) 2.623 2.387 ( -1.958 1.699 0.404) 2.623 2.436 ( 0.043 -1.133 0.865) 1.426 2.436 ( 0.043 1.133 0.865) 1.426 2.522 ( -2.204 -1.598 -0.155) 2.726 2.522 ( -2.204 1.598 -0.155) 2.726 2.565 ( 0.952 -2.617 -3.562) 4.521 2.565 ( 0.952 2.617 -3.562) 4.521 2.666 ( 3.227 -0.483 1.275) 3.504 2.666 ( 3.227 0.483 1.275) 3.504 2.815 ( -0.937 -1.524 -0.001) 1.789 2.815 ( -0.937 1.524 -0.001) 1.789 2.854 ( -1.971 -0.266 -0.772) 2.133 2.854 ( -1.971 0.266 -0.772) 2.133 2.887 ( -1.301 -0.675 0.469) 1.539 2.887 ( -1.301 0.675 0.469) 1.539 2.956 ( 1.714 -2.390 -0.169) 2.946 2.956 ( 1.714 2.390 -0.169) 2.946 3.029 ( 0.934 -1.617 2.304) 2.965 3.029 ( 0.934 1.617 2.304) 2.965 3.134 ( 2.689 -2.443 0.745) 3.709 3.134 ( 2.689 2.443 0.745) 3.709 3.194 ( 2.317 -1.078 1.229) 2.836 3.194 ( 2.317 1.078 1.229) 2.836 3.373 ( 4.615 -2.723 -6.030) 8.067 3.373 ( 4.615 2.723 -6.030) 8.067 3.731 ( -1.032 -2.229 2.996) 3.875 3.731 ( -1.032 2.229 2.996) 3.875 3.894 ( 1.694 -1.529 -0.362) 2.310 3.894 ( 1.694 1.529 -0.362) 2.310 4.171 ( -0.641 -1.047 -0.982) 1.572 4.171 ( -0.641 1.047 -0.982) 1.572 4.197 ( -0.588 -0.421 0.239) 0.761 4.197 ( -0.588 0.421 0.239) 0.761 4.220 ( -1.058 -0.443 -0.057) 1.148 4.220 ( -1.058 0.443 -0.057) 1.148 4.359 ( 1.201 -0.460 -0.832) 1.532 4.359 ( 1.201 0.460 -0.832) 1.532 4.446 ( 0.196 -0.592 1.779) 1.885 4.446 ( 0.196 0.592 1.779) 1.885 4.468 ( -0.947 -0.432 -0.789) 1.305 4.468 ( -0.947 0.432 -0.789) 1.305 4.546 ( -0.939 -0.858 1.126) 1.699 4.546 ( -0.939 0.858 1.126) 1.699 4.623 ( 0.254 -0.347 -1.005) 1.093 4.623 ( 0.254 0.347 -1.005) 1.093 7.806 ( -0.076 -0.156 0.001) 0.174 7.806 ( -0.076 0.156 0.001) 0.174 9.352 ( 1.168 -0.674 -0.395) 1.405 9.352 ( 1.168 0.674 -0.395) 1.405 9.724 ( -4.120 -1.951 1.180) 4.709 9.724 ( -4.120 1.951 1.180) 4.709 10.070 ( 0.198 -1.442 0.251) 1.477 10.070 ( 0.198 1.442 0.251) 1.477 10.311 ( 1.552 -1.499 -0.899) 2.338 10.311 ( 1.552 1.499 -0.899) 2.338 10.929 ( 0.496 -0.268 -0.292) 0.636 10.929 ( 0.496 0.268 -0.292) 0.636 ======================= Grid point 73 (38/54) ======================= q-point: (-0.25 -0.50 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.619 ( -4.646 -9.633 -2.404) 10.962 0.619 ( -4.646 9.633 -2.404) 10.962 0.763 ( -11.703 -6.975 -3.884) 14.167 0.763 ( -11.703 6.975 -3.884) 14.167 1.053 ( -1.766 -3.268 3.702) 5.244 1.053 ( -1.766 3.268 3.702) 5.244 1.169 ( -0.716 -0.526 -0.721) 1.144 1.169 ( -0.716 0.526 -0.721) 1.144 1.248 ( -2.385 -1.434 0.503) 2.828 1.248 ( -2.385 1.434 0.503) 2.828 1.300 ( 0.876 -3.839 1.744) 4.307 1.300 ( 0.876 3.839 1.744) 4.307 1.433 ( -3.155 -6.588 0.223) 7.308 1.433 ( -3.155 6.588 0.223) 7.308 1.501 ( -1.735 -4.018 -3.308) 5.486 1.501 ( -1.735 4.018 -3.308) 5.486 1.566 ( 1.276 -1.542 3.887) 4.372 1.566 ( 1.276 1.542 3.887) 4.372 1.667 ( 2.232 -1.968 -1.137) 3.185 1.667 ( 2.232 1.968 -1.137) 3.185 1.788 ( 2.327 -1.465 -1.149) 2.980 1.788 ( 2.327 1.465 -1.149) 2.980 1.825 ( 3.069 -1.849 -0.096) 3.584 1.825 ( 3.069 1.849 -0.096) 3.584 1.909 ( 2.073 -1.552 -1.277) 2.887 1.909 ( 2.073 1.552 -1.277) 2.887 1.957 ( 3.095 -0.671 0.313) 3.183 1.957 ( 3.095 0.671 0.313) 3.183 2.031 ( 1.157 -3.531 -0.428) 3.740 2.031 ( 1.157 3.531 -0.428) 3.740 2.062 ( 4.619 -1.852 1.932) 5.339 2.062 ( 4.619 1.852 1.932) 5.339 2.196 ( -0.273 -1.448 -0.018) 1.474 2.196 ( -0.273 1.448 -0.018) 1.474 2.220 ( 0.663 -2.074 1.107) 2.443 2.220 ( 0.663 2.074 1.107) 2.443 2.264 ( -1.762 -0.618 -1.947) 2.698 2.264 ( -1.762 0.618 -1.947) 2.698 2.399 ( 2.484 -3.221 2.786) 4.930 2.399 ( 2.484 3.221 2.786) 4.930 2.442 ( -0.466 -1.172 -0.636) 1.412 2.442 ( -0.466 1.172 -0.636) 1.412 2.488 ( -0.795 -1.992 1.763) 2.777 2.488 ( -0.795 1.992 1.763) 2.777 2.533 ( -1.894 -2.329 -3.154) 4.354 2.533 ( -1.894 2.329 -3.154) 4.354 2.689 ( -0.764 -0.751 -1.689) 2.000 2.689 ( -0.764 0.751 -1.689) 2.000 2.764 ( -2.599 -0.413 -1.286) 2.929 2.764 ( -2.599 0.413 -1.286) 2.929 2.843 ( -0.081 -3.043 1.227) 3.282 2.843 ( -0.081 3.043 1.227) 3.282 2.864 ( -0.327 -3.770 -0.720) 3.852 2.864 ( -0.327 3.770 -0.720) 3.852 2.988 ( 1.409 -3.063 -0.650) 3.433 2.988 ( 1.409 3.063 -0.650) 3.433 3.076 ( 2.414 -1.424 1.896) 3.384 3.076 ( 2.414 1.424 1.896) 3.384 3.191 ( 2.237 -1.791 1.064) 3.056 3.191 ( 2.237 1.791 1.064) 3.056 3.248 ( 2.582 -1.162 0.319) 2.850 3.248 ( 2.582 1.162 0.319) 2.850 3.424 ( 5.772 -3.465 -6.084) 9.074 3.424 ( 5.772 3.465 -6.084) 9.074 3.742 ( -0.543 -1.575 3.825) 4.172 3.742 ( -0.543 1.575 3.825) 4.172 3.929 ( 2.338 -2.368 -0.354) 3.347 3.929 ( 2.338 2.368 -0.354) 3.347 4.141 ( -1.059 -0.708 -1.650) 2.085 4.141 ( -1.059 0.708 -1.650) 2.085 4.188 ( -0.830 -0.230 0.613) 1.057 4.188 ( -0.830 0.230 0.613) 1.057 4.207 ( -1.001 -0.431 1.007) 1.484 4.207 ( -1.001 0.431 1.007) 1.484 4.376 ( 1.136 -0.285 -0.739) 1.385 4.376 ( 1.136 0.285 -0.739) 1.385 4.437 ( -1.265 -0.418 -0.630) 1.474 4.437 ( -1.265 0.418 -0.630) 1.474 4.466 ( 0.251 -0.404 1.312) 1.395 4.466 ( 0.251 0.404 1.312) 1.395 4.536 ( -0.950 -0.710 1.027) 1.569 4.536 ( -0.950 0.710 1.027) 1.569 4.618 ( 0.048 -0.667 -1.127) 1.310 4.618 ( 0.048 0.667 -1.127) 1.310 7.805 ( -0.050 -0.083 -0.001) 0.097 7.805 ( -0.050 0.083 -0.001) 0.097 9.375 ( 1.515 -0.932 -0.399) 1.823 9.375 ( 1.515 0.932 -0.399) 1.823 9.630 ( -6.796 -3.353 0.627) 7.604 9.630 ( -6.796 3.353 0.627) 7.604 10.077 ( 0.340 -1.938 0.166) 1.975 10.077 ( 0.340 1.938 0.166) 1.975 10.345 ( 2.953 -0.569 -0.744) 3.098 10.345 ( 2.953 0.569 -0.744) 3.098 10.937 ( 0.611 -1.731 -0.199) 1.846 10.937 ( 0.611 1.731 -0.199) 1.846 ======================= Grid point 75 (39/54) ======================= q-point: (-0.12 -0.50 0.25) 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.514 ( -3.613 -13.337 -5.941) 15.041 0.514 ( -3.613 13.337 -5.941) 15.041 0.617 ( -2.750 -10.684 5.128) 12.166 0.617 ( -2.750 10.684 5.128) 12.166 1.027 ( -4.697 -4.894 7.123) 9.837 1.027 ( -4.697 4.894 7.123) 9.837 1.117 ( -1.656 -1.601 -5.190) 5.678 1.117 ( -1.656 1.601 -5.190) 5.678 1.217 ( -2.663 -1.180 1.642) 3.344 1.217 ( -2.663 1.180 1.642) 3.344 1.290 ( -3.043 -4.799 0.863) 5.748 1.290 ( -3.043 4.799 0.863) 5.748 1.408 ( 1.915 -5.245 -1.117) 5.695 1.408 ( 1.915 5.245 -1.117) 5.695 1.507 ( 2.405 -1.198 1.521) 3.087 1.507 ( 2.405 1.198 1.521) 3.087 1.602 ( -0.924 -2.610 2.432) 3.685 1.602 ( -0.924 2.610 2.432) 3.685 1.694 ( 1.263 -3.735 0.406) 3.964 1.694 ( 1.263 3.735 0.406) 3.964 1.809 ( 1.475 -1.977 -1.074) 2.690 1.809 ( 1.475 1.977 -1.074) 2.690 1.884 ( 3.401 -2.741 -1.585) 4.647 1.884 ( 3.401 2.741 -1.585) 4.647 1.938 ( 2.315 -2.920 -1.796) 4.137 1.938 ( 2.315 2.920 -1.796) 4.137 1.998 ( 1.523 -1.670 -0.363) 2.289 1.998 ( 1.523 1.670 -0.363) 2.289 2.054 ( 0.635 -2.697 -0.823) 2.891 2.054 ( 0.635 2.697 -0.823) 2.891 2.128 ( 1.715 -0.912 -1.656) 2.552 2.128 ( 1.715 0.912 -1.656) 2.552 2.161 ( -1.383 -2.329 -1.363) 3.032 2.161 ( -1.383 2.329 -1.363) 3.032 2.218 ( -1.208 -1.226 0.990) 1.986 2.218 ( -1.208 1.226 0.990) 1.986 2.274 ( 1.606 -0.914 1.243) 2.227 2.274 ( 1.606 0.914 1.243) 2.227 2.409 ( -0.649 -2.041 -3.294) 3.930 2.409 ( -0.649 2.041 -3.294) 3.930 2.450 ( -1.926 -2.239 -0.236) 2.963 2.450 ( -1.926 2.239 -0.236) 2.963 2.475 ( 1.492 -0.676 1.930) 2.532 2.475 ( 1.492 0.676 1.930) 2.532 2.527 ( 0.296 -0.723 3.811) 3.890 2.527 ( 0.296 0.723 3.811) 3.890 2.652 ( -0.702 -1.748 -1.665) 2.514 2.652 ( -0.702 1.748 -1.665) 2.514 2.728 ( -0.485 -0.669 -1.289) 1.531 2.728 ( -0.485 0.669 -1.289) 1.531 2.843 ( 0.157 -3.725 -0.714) 3.796 2.843 ( 0.157 3.725 -0.714) 3.796 2.876 ( 1.026 -0.738 1.459) 1.930 2.876 ( 1.026 0.738 1.459) 1.930 2.990 ( -0.253 -2.205 -1.235) 2.540 2.990 ( -0.253 2.205 -1.235) 2.540 3.130 ( 1.812 -2.596 0.811) 3.268 3.130 ( 1.812 2.596 0.811) 3.268 3.225 ( 0.741 -1.703 1.588) 2.444 3.225 ( 0.741 1.703 1.588) 2.444 3.275 ( 0.970 -1.739 -1.754) 2.654 3.275 ( 0.970 1.739 -1.754) 2.654 3.483 ( 4.714 -4.424 -5.361) 8.399 3.483 ( 4.714 4.424 -5.361) 8.399 3.763 ( -0.499 -1.019 4.476) 4.618 3.763 ( -0.499 1.019 4.476) 4.618 3.964 ( 1.597 -2.578 -0.809) 3.138 3.964 ( 1.597 2.578 -0.809) 3.138 4.124 ( 0.285 -0.096 -0.495) 0.579 4.124 ( 0.285 0.096 -0.495) 0.579 4.179 ( -0.738 -0.466 1.179) 1.467 4.179 ( -0.738 0.466 1.179) 1.467 4.196 ( -0.675 -0.356 0.625) 0.986 4.196 ( -0.675 0.356 0.625) 0.986 4.381 ( -0.379 -0.577 -0.097) 0.697 4.381 ( -0.379 0.577 -0.097) 0.697 4.419 ( 0.176 -0.190 -0.610) 0.663 4.419 ( 0.176 0.190 -0.610) 0.663 4.473 ( -0.582 -0.318 0.940) 1.150 4.473 ( -0.582 0.318 0.940) 1.150 4.529 ( -0.486 -0.653 0.599) 1.011 4.529 ( -0.486 0.653 0.599) 1.011 4.610 ( 0.101 -0.908 -1.339) 1.621 4.610 ( 0.101 0.908 -1.339) 1.621 7.805 ( 0.073 -0.082 0.029) 0.114 7.805 ( 0.073 0.082 0.029) 0.114 9.387 ( -0.501 -0.985 -0.256) 1.134 9.387 ( -0.501 0.985 -0.256) 1.134 9.512 ( -4.884 -3.500 -0.904) 6.076 9.512 ( -4.884 3.500 -0.904) 6.076 10.081 ( 0.101 -2.125 -0.309) 2.150 10.081 ( 0.101 2.125 -0.309) 2.150 10.410 ( 3.910 -1.324 0.932) 4.232 10.410 ( 3.910 1.324 0.932) 4.232 10.946 ( 0.372 -2.446 -0.047) 2.474 10.946 ( 0.372 2.446 -0.047) 2.474 ======================= Grid point 85 (40/54) ======================= 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.612 ( 3.131 0.000 -10.376) 10.838 0.612 ( -3.131 0.000 10.376) 10.838 0.717 ( 3.155 0.000 -11.139) 11.577 0.717 ( -3.155 0.000 11.139) 11.577 0.925 ( -4.448 0.000 -6.246) 7.668 0.925 ( 4.448 0.000 6.246) 7.668 1.149 ( 1.088 0.000 -2.385) 2.622 1.149 ( -1.088 0.000 2.385) 2.622 1.178 ( -1.245 0.000 -14.612) 14.665 1.178 ( 1.245 0.000 14.612) 14.665 1.366 ( 0.781 0.000 -7.657) 7.696 1.366 ( -0.781 0.000 7.657) 7.696 1.396 ( -0.693 0.000 -7.987) 8.017 1.396 ( 0.693 0.000 7.987) 8.017 1.501 ( 4.483 0.000 -2.015) 4.915 1.501 ( -4.483 0.000 2.015) 4.915 1.604 ( 2.529 0.000 -4.017) 4.747 1.604 ( -2.529 0.000 4.017) 4.747 1.729 ( -1.604 0.000 -1.487) 2.187 1.729 ( 1.604 0.000 1.487) 2.187 1.815 ( -0.225 0.000 -4.015) 4.021 1.815 ( 0.225 0.000 4.015) 4.021 1.864 ( 2.646 0.000 -3.609) 4.475 1.864 ( -2.646 0.000 3.609) 4.475 1.920 ( -3.638 0.000 -2.633) 4.491 1.920 ( 3.638 0.000 2.633) 4.491 1.973 ( 2.490 0.000 -3.074) 3.956 1.973 ( -2.490 0.000 3.074) 3.956 2.066 ( 0.455 0.000 -1.369) 1.442 2.066 ( -0.455 0.000 1.369) 1.442 2.124 ( -0.310 0.000 -0.952) 1.001 2.124 ( 0.310 0.000 0.952) 1.001 2.162 ( -2.007 0.000 -1.012) 2.248 2.162 ( 2.007 0.000 1.012) 2.248 2.211 ( 0.389 0.000 -3.816) 3.836 2.211 ( -0.389 0.000 3.816) 3.836 2.292 ( 0.828 0.000 -1.024) 1.317 2.292 ( -0.828 0.000 1.024) 1.317 2.327 ( -0.144 0.000 -1.865) 1.870 2.327 ( 0.144 0.000 1.865) 1.870 2.433 ( -2.183 0.000 -2.872) 3.607 2.433 ( 2.183 0.000 2.872) 3.607 2.506 ( -0.812 0.000 -0.411) 0.910 2.506 ( 0.812 0.000 0.411) 0.910 2.566 ( 0.146 0.000 -2.772) 2.776 2.566 ( -0.146 0.000 2.772) 2.776 2.638 ( -0.009 0.000 -1.535) 1.535 2.638 ( 0.009 0.000 1.535) 1.535 2.785 ( -1.204 0.000 -1.982) 2.319 2.785 ( 1.204 0.000 1.982) 2.319 2.813 ( 1.934 0.000 -1.235) 2.295 2.813 ( -1.934 0.000 1.235) 2.295 2.922 ( -1.812 0.000 -0.328) 1.841 2.922 ( 1.812 0.000 0.328) 1.841 2.997 ( -0.421 0.000 -4.570) 4.590 2.997 ( 0.421 0.000 4.570) 4.590 3.095 ( 0.353 0.000 -0.367) 0.509 3.095 ( -0.353 0.000 0.367) 0.509 3.179 ( 0.594 0.000 -0.736) 0.945 3.179 ( -0.594 0.000 0.736) 0.945 3.296 ( -0.635 0.000 -1.704) 1.819 3.296 ( 0.635 0.000 1.704) 1.819 3.463 ( 1.276 0.000 -6.606) 6.728 3.463 ( -1.276 0.000 6.606) 6.728 3.848 ( 0.535 0.000 -4.086) 4.121 3.848 ( -0.535 0.000 4.086) 4.121 3.949 ( -0.600 0.000 -5.466) 5.499 3.949 ( 0.600 0.000 5.466) 5.499 4.128 ( 0.349 0.000 -0.528) 0.633 4.128 ( -0.349 0.000 0.528) 0.633 4.183 ( 0.332 0.000 -0.763) 0.832 4.183 ( -0.332 0.000 0.763) 0.832 4.215 ( -0.744 0.000 -0.123) 0.755 4.215 ( 0.744 0.000 0.123) 0.755 4.394 ( 0.557 0.000 -1.357) 1.467 4.394 ( -0.557 0.000 1.357) 1.467 4.435 ( -0.033 0.000 -0.543) 0.544 4.435 ( 0.033 0.000 0.543) 0.544 4.462 ( -1.109 0.000 -0.127) 1.116 4.462 ( 1.109 0.000 0.127) 1.116 4.530 ( 0.716 0.000 -1.693) 1.839 4.530 ( -0.716 0.000 1.693) 1.839 4.577 ( 0.541 0.000 -2.187) 2.252 4.577 ( -0.541 0.000 2.187) 2.252 7.805 ( -0.016 0.000 -0.064) 0.066 7.805 ( 0.016 0.000 0.064) 0.066 9.365 ( -2.246 0.000 0.419) 2.284 9.365 ( 2.246 0.000 -0.419) 2.284 9.466 ( -2.279 0.000 -1.076) 2.521 9.466 ( 2.279 0.000 1.076) 2.521 10.069 ( 0.382 0.000 -2.058) 2.093 10.069 ( -0.382 0.000 2.058) 2.093 10.473 ( 1.162 0.000 -5.137) 5.266 10.473 ( -1.162 0.000 5.137) 5.266 10.953 ( -1.502 0.000 -2.218) 2.679 10.953 ( 1.502 0.000 2.218) 2.679 ======================= Grid point 87 (41/54) ======================= q-point: ( 0.12 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.567 ( -2.016 0.000 -8.450) 8.687 0.625 ( 8.463 0.000 -11.635) 14.387 0.783 ( -0.846 0.000 13.526) 13.552 0.789 ( 6.355 0.000 4.369) 7.712 0.841 ( -0.110 0.000 -3.429) 3.431 1.056 ( 4.149 0.000 6.852) 8.010 1.062 ( 5.171 0.000 -16.427) 17.222 1.133 ( 0.089 0.000 -0.617) 0.624 1.173 ( 2.615 0.000 -4.345) 5.071 1.262 ( -0.244 0.000 5.441) 5.446 1.341 ( 1.836 0.000 -6.026) 6.299 1.367 ( -5.164 0.000 0.439) 5.183 1.372 ( 1.946 0.000 -5.425) 5.763 1.424 ( 0.285 0.000 5.877) 5.884 1.560 ( 1.646 0.000 -1.563) 2.270 1.581 ( -2.026 0.000 2.536) 3.245 1.586 ( 3.410 0.000 1.613) 3.772 1.627 ( 5.785 0.000 1.810) 6.062 1.633 ( -3.990 0.000 -0.911) 4.093 1.725 ( -0.111 0.000 1.112) 1.117 1.769 ( -5.135 0.000 4.085) 6.562 1.801 ( -3.941 0.000 -1.551) 4.235 1.845 ( -3.291 0.000 -1.436) 3.590 1.851 ( -4.364 0.000 0.417) 4.384 1.869 ( -1.258 0.000 7.322) 7.429 1.953 ( -2.536 0.000 2.902) 3.854 1.957 ( 0.998 0.000 -4.410) 4.521 2.000 ( -1.111 0.000 -1.640) 1.981 2.018 ( -2.489 0.000 -0.423) 2.524 2.062 ( -2.663 0.000 -4.556) 5.277 2.115 ( 0.534 0.000 0.812) 0.971 2.128 ( 5.236 0.000 2.809) 5.942 2.129 ( 3.299 0.000 -2.307) 4.026 2.195 ( -1.781 0.000 0.006) 1.781 2.215 ( 0.661 0.000 0.885) 1.105 2.226 ( 0.053 0.000 -1.065) 1.066 2.302 ( 0.025 0.000 2.894) 2.894 2.318 ( -0.066 0.000 2.680) 2.681 2.329 ( -1.305 0.000 -2.463) 2.787 2.371 ( 1.906 0.000 0.199) 1.916 2.392 ( 1.603 0.000 1.033) 1.907 2.466 ( -2.956 0.000 -0.446) 2.989 2.492 ( 3.377 0.000 2.953) 4.486 2.516 ( 0.081 0.000 -2.232) 2.233 2.532 ( -1.789 0.000 0.580) 1.881 2.577 ( -0.179 0.000 0.713) 0.736 2.620 ( 0.359 0.000 -3.051) 3.072 2.644 ( 0.018 0.000 0.514) 0.514 2.753 ( -0.233 0.000 -3.916) 3.923 2.782 ( -1.280 0.000 0.815) 1.517 2.827 ( -0.959 0.000 0.487) 1.075 2.854 ( 2.897 0.000 -1.066) 3.087 2.868 ( -0.344 0.000 -1.052) 1.107 2.882 ( -1.916 0.000 -7.412) 7.655 2.973 ( -1.735 0.000 3.909) 4.277 3.016 ( -2.397 0.000 6.197) 6.644 3.107 ( 0.577 0.000 1.309) 1.430 3.108 ( 0.579 0.000 0.249) 0.630 3.162 ( -2.421 0.000 2.471) 3.459 3.168 ( -1.290 0.000 -0.544) 1.401 3.264 ( -1.064 0.000 -2.378) 2.606 3.297 ( -1.718 0.000 0.934) 1.955 3.412 ( -1.050 0.000 -6.678) 6.760 3.452 ( -4.823 0.000 5.614) 7.401 3.822 ( -0.151 0.000 -3.665) 3.668 3.854 ( -2.267 0.000 3.971) 4.572 3.901 ( -0.365 0.000 -5.049) 5.062 3.988 ( -0.750 0.000 4.462) 4.524 4.113 ( -0.637 0.000 -0.203) 0.669 4.120 ( -0.228 0.000 -0.508) 0.557 4.187 ( 0.179 0.000 0.062) 0.189 4.192 ( -0.175 0.000 -0.333) 0.376 4.208 ( 1.052 0.000 -0.469) 1.152 4.224 ( 0.273 0.000 -0.965) 1.003 4.390 ( -0.046 0.000 -0.954) 0.955 4.394 ( -0.511 0.000 1.706) 1.781 4.415 ( -0.794 0.000 -0.439) 0.907 4.427 ( 0.573 0.000 -1.051) 1.197 4.480 ( 1.215 0.000 0.620) 1.364 4.494 ( 0.993 0.000 0.273) 1.030 4.534 ( 1.194 0.000 -1.694) 2.073 4.536 ( -0.023 0.000 2.135) 2.135 4.574 ( 0.795 0.000 -1.703) 1.879 4.582 ( -0.725 0.000 2.482) 2.586 7.803 ( -0.126 0.000 -0.022) 0.128 7.805 ( -0.009 0.000 0.019) 0.021 9.356 ( 0.258 0.000 -0.703) 0.748 9.422 ( -2.386 0.000 0.056) 2.387 9.446 ( 6.941 0.000 -1.040) 7.019 9.543 ( 5.224 0.000 3.388) 6.227 10.062 ( 0.428 0.000 -1.719) 1.772 10.077 ( -0.433 0.000 2.334) 2.374 10.423 ( -1.921 0.000 -5.014) 5.370 10.437 ( -5.656 0.000 2.278) 6.097 10.908 ( -1.466 0.000 -1.924) 2.419 10.986 ( 0.519 0.000 1.369) 1.464 ======================= Grid point 88 (42/54) ======================= q-point: ( 0.25 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 6.781 0.000 -5.521) 8.745 0.740 ( 11.258 0.000 -8.269) 13.969 0.846 ( -0.829 0.000 9.452) 9.488 0.879 ( 4.033 0.000 0.733) 4.099 0.947 ( 6.083 0.000 5.288) 8.060 1.075 ( 3.982 0.000 -7.953) 8.894 1.168 ( 3.964 0.000 0.407) 3.985 1.177 ( 1.831 0.000 -4.308) 4.681 1.206 ( 8.083 0.000 3.595) 8.847 1.292 ( 0.602 0.000 3.089) 3.147 1.303 ( 0.155 0.000 -2.440) 2.445 1.318 ( -1.395 0.000 -4.672) 4.876 1.356 ( 1.512 0.000 -4.952) 5.178 1.441 ( -2.722 0.000 2.074) 3.422 1.528 ( -3.356 0.000 3.463) 4.823 1.558 ( -1.350 0.000 -4.920) 5.102 1.578 ( 0.214 0.000 1.645) 1.659 1.641 ( 1.371 0.000 -1.011) 1.703 1.654 ( -6.378 0.000 3.794) 7.421 1.695 ( -3.576 0.000 -0.187) 3.581 1.732 ( -0.378 0.000 -1.794) 1.833 1.753 ( -1.675 0.000 1.439) 2.209 1.758 ( -4.257 0.000 0.069) 4.257 1.864 ( 4.029 0.000 1.597) 4.334 1.873 ( -3.074 0.000 5.072) 5.930 1.889 ( -4.694 0.000 -0.686) 4.744 1.913 ( -0.904 0.000 -6.259) 6.324 1.932 ( -4.115 0.000 -1.793) 4.489 2.027 ( 3.051 0.000 2.179) 3.749 2.049 ( 3.322 0.000 1.908) 3.831 2.115 ( -4.008 0.000 -1.817) 4.401 2.130 ( -2.923 0.000 -3.794) 4.789 2.139 ( -1.496 0.000 -1.065) 1.836 2.212 ( 1.524 0.000 3.652) 3.957 2.226 ( -1.771 0.000 -2.721) 3.247 2.237 ( -0.242 0.000 1.154) 1.179 2.262 ( 2.240 0.000 1.159) 2.522 2.338 ( 0.196 0.000 3.075) 3.081 2.351 ( -1.900 0.000 -2.584) 3.207 2.369 ( -4.450 0.000 -0.785) 4.518 2.385 ( 3.537 0.000 3.265) 4.813 2.451 ( -0.989 0.000 -3.687) 3.817 2.476 ( 1.976 0.000 4.298) 4.730 2.546 ( 0.931 0.000 0.428) 1.025 2.578 ( 0.732 0.000 0.221) 0.765 2.607 ( 4.308 0.000 0.384) 4.325 2.627 ( 1.081 0.000 1.100) 1.542 2.642 ( -0.878 0.000 1.418) 1.668 2.699 ( -0.793 0.000 -4.602) 4.670 2.758 ( -1.767 0.000 -4.220) 4.575 2.797 ( 0.531 0.000 2.555) 2.609 2.830 ( 0.857 0.000 -2.423) 2.570 2.886 ( 2.691 0.000 -5.206) 5.861 2.898 ( 1.178 0.000 0.320) 1.221 2.980 ( -1.397 0.000 5.580) 5.752 3.012 ( -2.550 0.000 5.549) 6.107 3.094 ( -4.168 0.000 1.999) 4.622 3.105 ( -1.137 0.000 -0.362) 1.194 3.131 ( -3.580 0.000 4.434) 5.699 3.154 ( 1.390 0.000 -1.447) 2.007 3.218 ( -2.229 0.000 -2.161) 3.105 3.253 ( -3.457 0.000 0.922) 3.578 3.354 ( -0.208 0.000 -5.592) 5.596 3.378 ( -7.071 0.000 4.690) 8.486 3.793 ( -0.173 0.000 -3.600) 3.604 3.822 ( -3.723 0.000 3.078) 4.831 3.865 ( 0.072 0.000 -3.611) 3.612 3.976 ( -3.081 0.000 2.283) 3.835 4.114 ( 0.402 0.000 0.405) 0.571 4.121 ( 0.658 0.000 -0.475) 0.811 4.185 ( 0.328 0.000 -0.121) 0.349 4.193 ( 0.596 0.000 -0.317) 0.675 4.211 ( -0.273 0.000 -1.699) 1.721 4.232 ( 1.477 0.000 -0.646) 1.611 4.383 ( -0.306 0.000 0.019) 0.306 4.405 ( -0.027 0.000 1.877) 1.877 4.409 ( 0.173 0.000 0.391) 0.427 4.437 ( 0.943 0.000 -0.556) 1.095 4.490 ( -0.604 0.000 -1.483) 1.601 4.493 ( 0.200 0.000 -0.312) 0.371 4.551 ( 1.810 0.000 -1.671) 2.464 4.559 ( 0.561 0.000 2.209) 2.280 4.581 ( 1.164 0.000 -1.457) 1.865 4.586 ( -0.960 0.000 2.684) 2.850 7.802 ( 0.021 0.000 0.127) 0.128 7.805 ( 0.081 0.000 -0.095) 0.124 9.347 ( -0.492 0.000 -0.732) 0.882 9.382 ( -2.212 0.000 0.678) 2.314 9.580 ( 8.047 0.000 -0.891) 8.097 9.686 ( 5.828 0.000 4.647) 7.454 10.060 ( 0.574 0.000 -1.430) 1.541 10.084 ( -0.727 0.000 2.162) 2.281 10.337 ( -4.892 0.000 -0.533) 4.920 10.351 ( -1.931 0.000 -4.198) 4.621 10.882 ( -0.307 0.000 -0.292) 0.424 10.989 ( -0.717 0.000 0.142) 0.731 ======================= Grid point 89 (43/54) ======================= q-point: ( 0.38 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.721 ( 12.104 0.000 4.159) 12.798 0.846 ( 2.517 0.000 2.729) 3.713 0.950 ( 6.921 0.000 -0.568) 6.944 0.962 ( 6.269 0.000 0.532) 6.291 1.026 ( -0.117 0.000 -1.100) 1.106 1.100 ( 1.350 0.000 -2.953) 3.247 1.167 ( 2.037 0.000 -2.410) 3.156 1.235 ( -0.162 0.000 -1.507) 1.516 1.242 ( 2.542 0.000 -2.106) 3.301 1.276 ( -4.287 0.000 -2.289) 4.860 1.316 ( -3.438 0.000 -1.705) 3.838 1.355 ( 4.085 0.000 0.481) 4.113 1.390 ( -2.476 0.000 4.771) 5.375 1.430 ( 7.486 0.000 4.649) 8.812 1.496 ( -1.243 0.000 -3.658) 3.864 1.502 ( -0.925 0.000 4.057) 4.161 1.560 ( -3.834 0.000 3.140) 4.956 1.605 ( 0.442 0.000 -2.647) 2.684 1.635 ( -2.818 0.000 0.301) 2.834 1.639 ( -0.791 0.000 0.521) 0.947 1.662 ( -0.720 0.000 2.395) 2.501 1.775 ( -3.858 0.000 -5.349) 6.595 1.785 ( -5.533 0.000 -1.425) 5.714 1.813 ( 3.613 0.000 0.545) 3.654 1.825 ( 0.469 0.000 -3.020) 3.056 1.840 ( -2.127 0.000 1.012) 2.356 1.869 ( 1.971 0.000 -0.273) 1.990 1.891 ( -0.471 0.000 -0.515) 0.697 2.012 ( -3.980 0.000 -1.820) 4.376 2.041 ( -2.632 0.000 -2.709) 3.777 2.065 ( -3.785 0.000 0.524) 3.821 2.108 ( -2.754 0.000 -4.031) 4.882 2.143 ( 1.987 0.000 -1.667) 2.594 2.188 ( 3.164 0.000 5.731) 6.546 2.210 ( 0.228 0.000 -1.010) 1.035 2.246 ( -2.213 0.000 -1.468) 2.656 2.286 ( -1.378 0.000 -3.143) 3.432 2.296 ( -0.744 0.000 1.258) 1.461 2.321 ( 1.344 0.000 1.777) 2.228 2.377 ( -0.225 0.000 3.840) 3.846 2.429 ( -1.082 0.000 2.624) 2.839 2.444 ( 1.333 0.000 -2.157) 2.535 2.542 ( 1.208 0.000 3.520) 3.722 2.564 ( 1.160 0.000 -1.937) 2.258 2.601 ( 0.401 0.000 -3.582) 3.604 2.628 ( 2.117 0.000 4.587) 5.052 2.646 ( 1.832 0.000 -0.982) 2.078 2.651 ( 0.814 0.000 2.103) 2.255 2.692 ( -2.166 0.000 -3.338) 3.979 2.718 ( -0.352 0.000 2.791) 2.813 2.827 ( 0.424 0.000 -2.544) 2.579 2.836 ( 1.287 0.000 0.502) 1.382 2.897 ( -0.348 0.000 -0.060) 0.353 2.932 ( 4.500 0.000 -1.196) 4.656 2.982 ( -0.527 0.000 0.403) 0.664 3.005 ( -2.301 0.000 4.099) 4.700 3.032 ( -2.142 0.000 -0.174) 2.149 3.070 ( -1.128 0.000 -1.676) 2.021 3.104 ( -3.199 0.000 4.889) 5.842 3.144 ( -3.313 0.000 -1.006) 3.462 3.176 ( 0.491 0.000 -1.436) 1.517 3.206 ( -2.371 0.000 1.269) 2.689 3.292 ( -5.469 0.000 5.161) 7.520 3.315 ( -0.031 0.000 -5.198) 5.198 3.765 ( 0.334 0.000 -3.925) 3.939 3.779 ( -3.253 0.000 3.024) 4.441 3.858 ( 1.270 0.000 -1.718) 2.136 3.927 ( -3.333 0.000 1.150) 3.526 4.121 ( -0.301 0.000 1.150) 1.189 4.128 ( 0.500 0.000 -1.100) 1.208 4.198 ( 0.742 0.000 0.109) 0.750 4.199 ( 0.287 0.000 -0.297) 0.413 4.211 ( 1.319 0.000 -0.587) 1.444 4.245 ( 0.339 0.000 -0.563) 0.657 4.385 ( 0.218 0.000 1.134) 1.155 4.408 ( 0.111 0.000 -0.397) 0.412 4.425 ( 0.003 0.000 2.320) 2.320 4.450 ( 0.777 0.000 -0.359) 0.855 4.465 ( -0.274 0.000 -2.280) 2.297 4.487 ( -0.577 0.000 -0.468) 0.743 4.569 ( 1.716 0.000 -2.223) 2.808 4.581 ( 0.082 0.000 2.045) 2.046 4.586 ( -1.117 0.000 2.622) 2.850 4.590 ( 1.016 0.000 -1.564) 1.865 7.805 ( 0.073 0.000 0.280) 0.290 7.807 ( 0.148 0.000 -0.177) 0.231 9.337 ( -0.082 0.000 -0.294) 0.305 9.354 ( -1.530 0.000 0.844) 1.748 9.704 ( 5.937 0.000 -0.634) 5.971 9.780 ( 1.424 0.000 2.317) 2.719 10.062 ( 0.762 0.000 -1.282) 1.491 10.080 ( -1.140 0.000 1.559) 1.931 10.277 ( -1.800 0.000 0.875) 2.001 10.300 ( -0.721 0.000 -3.344) 3.421 10.893 ( 0.943 0.000 1.270) 1.582 10.965 ( -1.457 0.000 -0.962) 1.746 ======================= Grid point 90 (44/54) ======================= q-point: (-0.50 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.902 ( 1.050 0.000 -1.119) 1.534 0.902 ( -1.050 0.000 1.119) 1.534 0.997 ( -0.894 0.000 -0.971) 1.320 0.997 ( 0.894 0.000 0.971) 1.320 1.081 ( -1.941 0.000 -3.282) 3.813 1.081 ( 1.941 0.000 3.282) 3.813 1.152 ( 5.543 0.000 -1.891) 5.856 1.152 ( -5.543 0.000 1.891) 5.856 1.259 ( 1.880 0.000 -2.857) 3.420 1.259 ( -1.880 0.000 2.857) 3.420 1.311 ( -6.640 0.000 -0.026) 6.640 1.311 ( 6.640 0.000 0.026) 6.640 1.464 ( -6.063 0.000 -1.472) 6.239 1.464 ( 6.063 0.000 1.472) 6.239 1.496 ( 1.119 0.000 -2.812) 3.026 1.496 ( -1.119 0.000 2.812) 3.026 1.604 ( -3.189 0.000 -4.000) 5.116 1.604 ( 3.189 0.000 4.000) 5.116 1.627 ( -2.465 0.000 -4.803) 5.399 1.627 ( 2.465 0.000 4.803) 5.399 1.677 ( 0.034 0.000 -0.490) 0.491 1.677 ( -0.034 0.000 0.490) 0.491 1.727 ( -2.886 0.000 -3.541) 4.568 1.727 ( 2.886 0.000 3.541) 4.568 1.874 ( -2.190 0.000 0.177) 2.197 1.874 ( 2.190 0.000 -0.177) 2.197 1.894 ( -0.236 0.000 -0.826) 0.859 1.894 ( 0.236 0.000 0.826) 0.859 1.979 ( -2.485 0.000 -0.550) 2.545 1.979 ( 2.485 0.000 0.550) 2.545 2.037 ( -1.880 0.000 -0.665) 1.994 2.037 ( 1.880 0.000 0.665) 1.994 2.173 ( 4.861 0.000 -2.698) 5.559 2.173 ( -4.861 0.000 2.698) 5.559 2.215 ( 0.331 0.000 -0.554) 0.645 2.215 ( -0.331 0.000 0.554) 0.645 2.303 ( 3.611 0.000 -2.208) 4.232 2.303 ( -3.611 0.000 2.208) 4.232 2.361 ( 3.616 0.000 -1.338) 3.856 2.361 ( -3.616 0.000 1.338) 3.856 2.435 ( -0.068 0.000 -2.853) 2.854 2.435 ( 0.068 0.000 2.853) 2.854 2.562 ( 1.347 0.000 -3.451) 3.705 2.562 ( -1.347 0.000 3.451) 3.705 2.621 ( -2.244 0.000 -0.371) 2.275 2.621 ( 2.244 0.000 0.371) 2.275 2.669 ( 0.988 0.000 -1.442) 1.748 2.669 ( -0.988 0.000 1.442) 1.748 2.702 ( -1.666 0.000 -1.256) 2.086 2.702 ( 1.666 0.000 1.256) 2.086 2.829 ( 1.447 0.000 -1.246) 1.909 2.829 ( -1.447 0.000 1.246) 1.909 2.927 ( -3.020 0.000 0.868) 3.142 2.927 ( 3.020 0.000 -0.868) 3.142 2.990 ( 1.212 0.000 -1.642) 2.041 2.990 ( -1.212 0.000 1.642) 2.041 3.063 ( 4.661 0.000 -3.814) 6.022 3.063 ( -4.661 0.000 3.814) 6.022 3.077 ( -2.333 0.000 0.460) 2.377 3.077 ( 2.333 0.000 -0.460) 2.377 3.180 ( 1.400 0.000 -1.603) 2.128 3.180 ( -1.400 0.000 1.603) 2.128 3.278 ( 0.792 0.000 -5.681) 5.735 3.278 ( -0.792 0.000 5.681) 5.735 3.756 ( 1.804 0.000 -3.592) 4.020 3.756 ( -1.804 0.000 3.592) 4.020 3.882 ( 2.366 0.000 -1.002) 2.570 3.882 ( -2.366 0.000 1.002) 2.570 4.124 ( 0.323 0.000 -1.478) 1.513 4.124 ( -0.323 0.000 1.478) 1.513 4.204 ( 0.192 0.000 -0.070) 0.204 4.204 ( -0.192 0.000 0.070) 0.204 4.234 ( -1.100 0.000 -0.257) 1.129 4.234 ( 1.100 0.000 0.257) 1.129 4.401 ( -0.292 0.000 -1.229) 1.263 4.401 ( 0.292 0.000 1.229) 1.263 4.441 ( 0.019 0.000 -2.371) 2.371 4.441 ( -0.019 0.000 2.371) 2.371 4.469 ( -0.993 0.000 -0.008) 0.993 4.469 ( 0.993 0.000 0.008) 0.993 4.581 ( 1.527 0.000 -2.684) 3.088 4.581 ( -1.527 0.000 2.684) 3.088 4.592 ( 0.410 0.000 -1.657) 1.706 4.592 ( -0.410 0.000 1.657) 1.706 7.807 ( 0.065 0.000 -0.256) 0.265 7.807 ( -0.065 0.000 0.256) 0.265 9.339 ( 0.664 0.000 -0.556) 0.866 9.339 ( -0.664 0.000 0.556) 0.866 9.778 ( -2.594 0.000 0.773) 2.706 9.778 ( 2.594 0.000 -0.773) 2.706 10.069 ( 1.080 0.000 -1.256) 1.657 10.069 ( -1.080 0.000 1.256) 1.657 10.274 ( 0.215 0.000 -2.537) 2.546 10.274 ( -0.215 0.000 2.537) 2.546 10.928 ( -1.527 0.000 -1.592) 2.206 10.928 ( 1.527 0.000 1.592) 2.206 ======================= Grid point 95 (45/54) ======================= q-point: ( 0.00 0.25 -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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.545 ( 1.263 -4.051 -11.262) 12.035 0.545 ( -1.263 -4.051 11.262) 12.035 0.752 ( 0.822 3.284 -9.927) 10.489 0.752 ( -0.822 3.284 9.927) 10.489 0.946 ( -1.437 -0.182 -3.954) 4.211 0.946 ( 1.437 -0.182 3.954) 4.211 1.059 ( -0.799 -6.516 -4.170) 7.777 1.059 ( 0.799 -6.516 4.170) 7.777 1.238 ( 1.494 4.013 -9.136) 10.090 1.238 ( -1.494 4.013 9.136) 10.090 1.349 ( 1.977 -0.344 -5.670) 6.014 1.349 ( -1.977 -0.344 5.670) 6.014 1.419 ( -3.066 2.836 -9.303) 10.197 1.419 ( 3.066 2.836 9.303) 10.197 1.538 ( -1.374 1.297 -0.434) 1.939 1.538 ( 1.374 1.297 0.434) 1.939 1.614 ( 0.349 1.003 -3.289) 3.456 1.614 ( -0.349 1.003 3.289) 3.456 1.743 ( 0.605 0.775 -2.242) 2.448 1.743 ( -0.605 0.775 2.242) 2.448 1.783 ( -0.699 -1.933 -1.456) 2.519 1.783 ( 0.699 -1.933 1.456) 2.519 1.847 ( -2.309 -0.782 -2.687) 3.628 1.847 ( 2.309 -0.782 2.687) 3.628 1.918 ( -2.380 -1.088 -3.298) 4.210 1.918 ( 2.380 -1.088 3.298) 4.210 1.990 ( 2.253 1.174 -1.397) 2.899 1.990 ( -2.253 1.174 1.397) 2.899 2.044 ( 2.633 -2.429 -1.254) 3.795 2.044 ( -2.633 -2.429 1.254) 3.795 2.096 ( -3.428 -1.452 0.001) 3.722 2.096 ( 3.428 -1.452 -0.001) 3.722 2.137 ( -1.531 -0.804 -1.506) 2.293 2.137 ( 1.531 -0.804 1.506) 2.293 2.242 ( 3.236 -0.182 -1.746) 3.681 2.242 ( -3.236 -0.182 1.746) 3.681 2.272 ( -3.147 0.874 -0.414) 3.292 2.272 ( 3.147 0.874 0.414) 3.292 2.368 ( -0.943 2.097 -0.781) 2.428 2.368 ( 0.943 2.097 0.781) 2.428 2.416 ( -0.252 -0.550 -2.596) 2.666 2.416 ( 0.252 -0.550 2.596) 2.666 2.533 ( 2.602 1.599 -3.478) 4.629 2.533 ( -2.602 1.599 3.478) 4.629 2.559 ( -0.572 -0.812 -2.400) 2.598 2.559 ( 0.572 -0.812 2.400) 2.598 2.648 ( 0.923 0.682 -1.481) 1.874 2.648 ( -0.923 0.682 1.481) 1.874 2.765 ( -2.183 -1.182 -2.615) 3.606 2.765 ( 2.183 -1.182 2.615) 3.606 2.823 ( 0.674 1.350 -2.342) 2.785 2.823 ( -0.674 1.350 2.342) 2.785 2.929 ( -0.983 -0.378 -0.100) 1.058 2.929 ( 0.983 -0.378 0.100) 1.058 2.961 ( -1.211 -2.459 -3.871) 4.743 2.961 ( 1.211 -2.459 3.871) 4.743 3.113 ( -0.807 2.061 0.168) 2.220 3.113 ( 0.807 2.061 -0.168) 2.220 3.204 ( -0.532 0.852 -0.411) 1.085 3.204 ( 0.532 0.852 0.411) 1.085 3.305 ( -0.145 1.455 -2.652) 3.028 3.305 ( 0.145 1.455 2.652) 3.028 3.440 ( 1.131 -2.199 -6.332) 6.798 3.440 ( -1.131 -2.199 6.332) 6.798 3.852 ( 0.325 0.340 -3.124) 3.160 3.852 ( -0.325 0.340 3.124) 3.160 3.942 ( -0.475 -0.548 -4.042) 4.107 3.942 ( 0.475 -0.548 4.042) 4.107 4.128 ( 0.102 0.048 -0.384) 0.400 4.128 ( -0.102 0.048 0.384) 0.400 4.186 ( 0.293 0.216 -0.642) 0.738 4.186 ( -0.293 0.216 0.642) 0.738 4.216 ( -0.742 0.141 -0.342) 0.829 4.216 ( 0.742 0.141 0.342) 0.829 4.387 ( 0.303 -0.613 -0.800) 1.052 4.387 ( -0.303 -0.613 0.800) 1.052 4.432 ( -0.127 -0.193 -0.137) 0.269 4.432 ( 0.127 -0.193 0.137) 0.269 4.463 ( -0.648 0.026 -0.043) 0.650 4.463 ( 0.648 0.026 0.043) 0.650 4.530 ( 0.492 0.029 -1.109) 1.213 4.530 ( -0.492 0.029 1.109) 1.213 4.579 ( 0.394 0.201 -1.437) 1.503 4.579 ( -0.394 0.201 1.437) 1.503 7.806 ( -0.013 0.054 -0.054) 0.077 7.806 ( 0.013 0.054 0.054) 0.077 9.365 ( -1.224 -0.029 0.034) 1.225 9.365 ( 1.224 -0.029 -0.034) 1.225 9.456 ( -1.214 -0.832 -1.283) 1.953 9.456 ( 1.214 -0.832 1.283) 1.953 10.071 ( 0.307 0.172 -1.531) 1.571 10.071 ( -0.307 0.172 1.531) 1.571 10.479 ( 0.774 0.458 -3.411) 3.527 10.479 ( -0.774 0.458 3.411) 3.527 10.952 ( -1.058 -0.064 -1.587) 1.908 10.952 ( 1.058 -0.064 1.587) 1.908 ======================= Grid point 97 (46/54) ======================= q-point: ( 0.12 0.25 -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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 4.186 -4.716 -12.117) 13.659 0.596 ( 2.318 -1.729 0.401) 2.919 0.717 ( 2.846 -1.684 -7.533) 8.227 0.817 ( 1.896 2.068 4.097) 4.965 0.926 ( 0.603 5.601 5.283) 7.723 0.999 ( 1.549 -7.296 -0.602) 7.482 1.071 ( 4.627 -0.099 2.254) 5.147 1.118 ( 2.527 -4.562 2.498) 5.783 1.217 ( 4.112 7.262 -8.074) 11.612 1.264 ( -0.865 1.000 4.669) 4.853 1.325 ( -1.127 -1.005 -1.908) 2.434 1.331 ( 1.078 -0.615 -7.200) 7.306 1.370 ( 0.064 -1.028 -3.223) 3.384 1.477 ( -0.232 2.922 0.838) 3.049 1.559 ( -2.412 -0.414 2.106) 3.229 1.577 ( 2.302 1.683 -1.280) 3.126 1.606 ( 0.663 -0.934 -3.989) 4.151 1.636 ( -4.320 0.827 0.376) 4.415 1.668 ( 5.873 2.882 2.600) 7.040 1.729 ( -5.026 -1.977 2.910) 6.135 1.736 ( -2.821 -1.168 1.007) 3.215 1.794 ( -0.286 0.507 1.986) 2.070 1.819 ( -3.429 1.618 -1.788) 4.192 1.853 ( -0.262 -1.369 6.426) 6.575 1.916 ( -2.306 2.152 0.614) 3.213 1.932 ( -1.865 -0.950 2.270) 3.088 1.960 ( -1.972 -0.359 -2.598) 3.281 1.992 ( 0.086 -0.975 -3.009) 3.164 2.041 ( 0.658 -4.430 0.593) 4.518 2.049 ( -1.738 1.448 1.114) 2.522 2.071 ( -2.123 0.364 -0.680) 2.259 2.108 ( 3.863 -1.231 0.505) 4.086 2.143 ( 1.635 1.097 -1.540) 2.500 2.178 ( 2.742 -2.085 0.712) 3.517 2.217 ( -1.203 0.504 0.643) 1.455 2.250 ( 1.085 -1.871 2.494) 3.301 2.275 ( 0.383 1.416 -0.850) 1.695 2.313 ( 0.626 0.948 0.743) 1.357 2.338 ( -2.140 -0.442 -0.469) 2.235 2.357 ( -1.963 -0.270 -1.381) 2.416 2.429 ( 1.092 1.141 0.499) 1.656 2.449 ( 1.823 -0.780 1.340) 2.393 2.495 ( -1.645 -0.513 2.284) 2.861 2.509 ( -0.830 0.238 0.531) 1.014 2.539 ( -1.917 1.375 -0.721) 2.467 2.596 ( 1.412 1.290 -0.006) 1.913 2.639 ( 1.729 -0.226 -2.413) 2.977 2.678 ( 1.859 3.978 -2.177) 4.901 2.709 ( -1.415 -3.405 -1.604) 4.021 2.787 ( -1.427 -1.333 -4.072) 4.516 2.808 ( -1.353 0.881 -0.396) 1.662 2.825 ( 0.302 0.144 1.207) 1.252 2.892 ( -0.835 0.014 -1.789) 1.974 2.911 ( -0.219 0.327 -1.278) 1.337 2.944 ( -0.956 -0.873 2.275) 2.617 2.999 ( -0.446 -3.050 4.414) 5.383 3.098 ( -1.242 1.285 0.460) 1.846 3.128 ( -0.298 1.336 1.451) 1.994 3.181 ( -2.093 1.312 1.718) 3.009 3.204 ( -0.707 1.903 0.401) 2.069 3.275 ( -1.043 0.804 -2.297) 2.647 3.306 ( -1.901 1.411 1.502) 2.804 3.389 ( -1.256 -1.942 -6.083) 6.508 3.431 ( -4.664 -2.117 5.521) 7.531 3.829 ( -0.222 0.618 -3.289) 3.354 3.854 ( -1.546 -0.233 1.566) 2.213 3.906 ( -0.779 0.799 -2.499) 2.737 3.970 ( -0.826 -1.678 3.542) 4.005 4.118 ( -0.391 0.429 -0.287) 0.647 4.123 ( -0.175 0.239 -0.413) 0.508 4.189 ( -0.115 0.227 -0.230) 0.343 4.192 ( 0.282 0.063 0.128) 0.316 4.208 ( 0.923 0.184 -0.673) 1.157 4.226 ( 0.522 0.004 -1.087) 1.206 4.384 ( -0.310 -0.527 -0.411) 0.737 4.388 ( -0.110 -0.603 0.919) 1.105 4.412 ( -0.792 -0.087 -0.397) 0.890 4.422 ( 0.180 -0.418 -0.689) 0.826 4.482 ( 1.124 0.154 0.329) 1.182 4.491 ( 1.074 -0.273 0.181) 1.123 4.533 ( 0.384 -0.073 0.500) 0.635 4.534 ( 0.604 -0.049 0.005) 0.606 4.579 ( 0.554 0.411 -0.806) 1.061 4.584 ( -0.352 0.126 1.615) 1.658 7.804 ( -0.120 0.074 -0.013) 0.142 7.806 ( -0.034 0.024 0.042) 0.059 9.368 ( 0.612 1.130 -0.646) 1.439 9.416 ( -0.588 -0.810 -0.973) 1.396 9.448 ( 5.508 0.654 0.530) 5.572 9.520 ( 5.036 -2.111 2.963) 6.213 10.066 ( 0.219 0.345 -1.068) 1.143 10.077 ( -0.299 -0.074 1.622) 1.651 10.428 ( -3.186 0.518 -3.025) 4.424 10.441 ( -4.634 0.199 0.552) 4.671 10.920 ( -1.061 1.160 -1.423) 2.121 10.975 ( 0.303 -1.089 0.927) 1.462 ======================= Grid point 98 (47/54) ======================= q-point: ( 0.25 0.25 -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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 8.592 0.008 -5.264) 10.077 0.685 ( 9.189 -1.715 -4.797) 10.507 0.747 ( 2.266 -7.212 1.606) 7.728 0.867 ( 2.542 -1.432 0.610) 2.981 1.015 ( 3.231 3.965 5.186) 7.284 1.056 ( 5.159 -2.004 -0.455) 5.554 1.162 ( 1.157 0.870 -0.776) 1.643 1.209 ( 4.329 0.226 5.057) 6.661 1.252 ( 5.857 3.606 -4.396) 8.163 1.274 ( -1.566 -0.509 -1.547) 2.259 1.299 ( 2.516 0.010 0.975) 2.698 1.333 ( 1.664 0.190 -5.032) 5.303 1.336 ( 0.885 -0.447 -3.509) 3.647 1.460 ( -3.102 1.623 -0.481) 3.534 1.513 ( -2.463 -2.144 0.274) 3.277 1.539 ( -0.651 -2.694 2.289) 3.595 1.574 ( -4.403 -0.231 0.890) 4.498 1.626 ( -3.314 0.032 -1.334) 3.572 1.651 ( 1.460 0.091 0.121) 1.468 1.689 ( -1.437 -2.125 -0.191) 2.573 1.729 ( -4.429 3.253 -1.015) 5.588 1.783 ( -0.387 3.709 -0.419) 3.753 1.809 ( -1.413 0.905 -1.222) 2.076 1.847 ( 0.426 -0.536 2.829) 2.911 1.863 ( -3.098 -0.716 -1.116) 3.370 1.892 ( -1.796 -1.574 0.308) 2.408 1.922 ( -4.568 1.487 -1.477) 5.026 1.950 ( -2.214 2.703 0.564) 3.539 2.022 ( 1.673 -0.377 3.197) 3.628 2.063 ( 1.209 -3.123 -2.122) 3.964 2.084 ( 0.161 1.227 0.382) 1.295 2.140 ( -2.186 0.343 -1.084) 2.464 2.166 ( 0.683 1.476 -1.733) 2.376 2.202 ( 0.118 -0.563 -0.772) 0.962 2.219 ( -1.469 0.164 0.864) 1.713 2.232 ( 1.194 -2.058 0.502) 2.432 2.255 ( -1.633 0.076 0.720) 1.786 2.306 ( -1.029 -2.199 -1.119) 2.673 2.342 ( 1.095 0.204 2.230) 2.493 2.377 ( 2.884 -0.942 2.951) 4.233 2.402 ( -2.143 2.167 1.244) 3.292 2.445 ( -1.579 1.129 -2.413) 3.097 2.484 ( -0.269 -0.526 1.481) 1.594 2.527 ( 0.094 -1.621 0.709) 1.772 2.564 ( 1.376 -1.084 2.777) 3.284 2.604 ( 0.800 0.103 -2.557) 2.681 2.641 ( 0.184 0.218 -3.210) 3.223 2.679 ( 0.931 -1.606 -1.435) 2.346 2.715 ( 1.647 3.638 -0.745) 4.063 2.737 ( 1.384 1.061 -1.669) 2.414 2.790 ( -0.156 0.414 1.475) 1.540 2.820 ( -0.355 -0.262 -0.932) 1.032 2.889 ( 0.361 -1.387 0.495) 1.516 2.924 ( 1.273 1.524 -0.058) 1.987 2.945 ( -0.264 -1.610 0.858) 1.843 3.009 ( -1.856 -3.062 3.953) 5.333 3.067 ( -2.810 0.657 0.822) 3.001 3.114 ( -1.779 -0.072 0.484) 1.845 3.148 ( -3.609 2.499 2.259) 4.937 3.194 ( -0.529 2.174 -0.026) 2.237 3.239 ( -1.607 0.695 0.049) 1.752 3.261 ( -3.998 1.951 0.853) 4.530 3.325 ( -1.689 -2.688 -4.172) 5.242 3.361 ( -5.722 -1.716 3.438) 6.893 3.799 ( -0.355 0.638 -3.265) 3.346 3.822 ( -2.609 -0.170 0.832) 2.743 3.876 ( -0.830 1.237 -1.501) 2.114 3.956 ( -2.821 -1.983 1.967) 3.970 4.122 ( 0.875 0.344 -0.032) 0.940 4.124 ( 0.698 0.477 -0.302) 0.898 4.185 ( 0.226 0.547 -0.328) 0.676 4.199 ( 0.420 0.316 -0.106) 0.536 4.222 ( 0.512 0.820 -1.441) 1.735 4.230 ( 1.300 -0.130 -0.751) 1.507 4.370 ( -0.905 -0.904 0.204) 1.295 4.390 ( -0.412 -1.710 0.329) 1.790 4.412 ( 0.400 0.494 1.279) 1.428 4.432 ( 0.908 -0.475 -0.138) 1.034 4.485 ( -0.398 0.049 -0.819) 0.912 4.497 ( 0.188 -0.093 -0.812) 0.839 4.551 ( 1.473 -0.004 -0.799) 1.676 4.556 ( 1.006 -0.189 1.124) 1.520 4.586 ( 0.399 0.363 -0.025) 0.539 4.589 ( -0.246 0.251 1.327) 1.373 7.803 ( 0.009 0.070 0.069) 0.099 7.806 ( 0.046 -0.008 -0.032) 0.057 9.357 ( -0.846 0.968 -0.705) 1.466 9.383 ( -1.997 -0.039 0.232) 2.011 9.585 ( 7.945 0.719 0.012) 7.977 9.663 ( 6.473 -2.274 3.509) 7.706 10.064 ( 0.321 0.410 -0.848) 0.995 10.082 ( -0.535 -0.267 1.537) 1.649 10.340 ( -4.168 0.511 -0.994) 4.315 10.357 ( -3.025 0.223 -2.486) 3.922 10.900 ( -0.392 1.649 -0.331) 1.727 10.974 ( -0.690 -1.463 0.020) 1.618 ======================= Grid point 99 (48/54) ======================= q-point: ( 0.38 0.25 -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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 10.083 -2.172 0.523) 10.328 0.788 ( 1.762 -4.743 1.793) 5.368 0.843 ( 9.024 -3.060 1.637) 9.669 0.944 ( 3.702 -0.913 2.575) 4.602 1.065 ( 0.066 2.296 -0.629) 2.382 1.155 ( 5.280 -1.882 0.031) 5.606 1.177 ( 1.961 0.768 -0.724) 2.227 1.210 ( -2.209 2.914 -5.439) 6.554 1.261 ( -0.597 -0.999 -4.882) 5.019 1.265 ( 0.199 0.690 1.596) 1.750 1.316 ( -1.864 -0.018 -1.803) 2.593 1.354 ( 3.443 -0.842 -0.224) 3.552 1.422 ( -0.821 1.824 3.420) 3.962 1.431 ( 2.911 0.417 2.901) 4.131 1.474 ( -2.005 0.289 -2.579) 3.280 1.508 ( -0.849 -0.685 4.508) 4.638 1.559 ( -1.535 -2.759 4.172) 5.232 1.589 ( -1.317 -2.167 0.381) 2.564 1.625 ( 0.471 1.120 -3.252) 3.471 1.649 ( -0.723 1.966 0.640) 2.191 1.686 ( -3.107 1.806 -2.067) 4.146 1.759 ( -2.589 -0.731 1.536) 3.098 1.775 ( -0.700 -2.063 -2.842) 3.581 1.799 ( -2.018 2.086 -2.807) 4.038 1.825 ( -3.393 -1.581 0.351) 3.760 1.867 ( 0.793 1.322 2.643) 3.060 1.907 ( 0.162 3.914 0.321) 3.930 1.928 ( 2.287 3.279 -2.193) 4.560 1.997 ( -3.630 -0.828 -2.733) 4.618 2.012 ( -2.623 -1.957 -2.392) 4.053 2.065 ( -1.637 -1.214 -0.749) 2.171 2.078 ( -3.959 -1.986 -3.137) 5.428 2.165 ( -1.498 0.653 0.003) 1.635 2.205 ( 1.406 1.387 0.328) 2.002 2.214 ( 1.685 0.021 2.976) 3.420 2.248 ( -0.975 -0.045 -1.618) 1.889 2.289 ( -0.064 -0.157 -2.022) 2.029 2.290 ( 3.076 -0.725 -0.420) 3.188 2.323 ( -1.891 2.238 1.802) 3.440 2.410 ( -0.986 1.804 2.620) 3.330 2.426 ( 2.587 -0.810 0.251) 2.722 2.451 ( 0.624 1.899 1.779) 2.676 2.490 ( -0.145 -2.555 0.708) 2.655 2.517 ( -0.720 -3.116 -0.725) 3.280 2.580 ( 1.189 -2.909 -1.148) 3.346 2.602 ( 1.719 -2.633 -2.008) 3.731 2.641 ( -0.782 -0.141 2.437) 2.564 2.678 ( -0.441 -1.383 1.379) 2.002 2.750 ( 1.255 5.162 -0.945) 5.396 2.754 ( -0.317 5.561 0.530) 5.596 2.814 ( 2.008 -0.145 0.314) 2.037 2.843 ( 1.400 -0.246 0.602) 1.544 2.906 ( 1.322 0.086 -0.521) 1.423 2.926 ( -0.055 -0.772 2.024) 2.167 2.958 ( 0.919 -2.422 -1.269) 2.885 2.985 ( -2.533 -2.831 1.203) 3.985 3.033 ( -0.279 1.584 0.039) 1.609 3.082 ( -1.772 0.099 0.207) 1.787 3.094 ( -3.035 0.809 0.976) 3.289 3.176 ( -1.378 1.604 0.420) 2.156 3.188 ( -3.911 0.993 -0.084) 4.036 3.212 ( -2.774 0.338 0.662) 2.872 3.267 ( -2.333 -1.578 2.038) 3.476 3.307 ( -1.399 -1.076 -1.634) 2.405 3.772 ( 0.087 0.599 -3.256) 3.312 3.783 ( -2.539 0.279 1.719) 3.079 3.863 ( 0.467 0.573 -1.015) 1.255 3.912 ( -2.843 -1.379 1.107) 3.348 4.135 ( 0.797 0.900 -0.377) 1.260 4.142 ( 0.483 1.413 0.687) 1.644 4.193 ( 0.878 0.097 -0.162) 0.899 4.203 ( 0.331 0.406 -0.321) 0.614 4.222 ( 0.426 0.731 -0.705) 1.102 4.242 ( 0.370 -0.264 -0.700) 0.835 4.362 ( -0.290 -1.735 0.771) 1.920 4.382 ( -0.414 -2.487 -0.484) 2.567 4.433 ( 0.416 0.580 2.001) 2.125 4.448 ( 0.763 -0.156 0.541) 0.948 4.469 ( -0.303 0.485 -1.356) 1.472 4.489 ( -0.246 -0.071 -1.283) 1.308 4.569 ( 1.388 0.038 -1.404) 1.975 4.578 ( 0.303 -0.295 1.136) 1.212 4.590 ( -0.347 0.380 1.290) 1.389 4.595 ( 0.337 0.254 -0.238) 0.485 7.805 ( 0.100 0.019 0.157) 0.187 7.807 ( 0.099 -0.014 -0.072) 0.123 9.340 ( -0.470 0.349 -0.219) 0.625 9.354 ( -1.410 -0.085 0.328) 1.451 9.709 ( 5.455 0.627 -0.091) 5.492 9.764 ( 2.372 -1.507 1.564) 3.216 10.065 ( 0.451 0.277 -0.818) 0.974 10.079 ( -0.859 -0.224 1.073) 1.393 10.286 ( -1.611 0.867 0.747) 1.976 10.304 ( -1.021 0.255 -2.174) 2.415 10.902 ( 0.480 0.937 0.778) 1.309 10.953 ( -1.205 -1.154 -0.766) 1.836 ======================= Grid point 100 (49/54) ======================= q-point: (-0.50 0.25 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.819 ( 0.566 -6.396 -2.167) 6.776 0.819 ( -0.566 -6.396 2.167) 6.776 0.998 ( -0.145 -0.456 -1.261) 1.349 0.998 ( 0.145 -0.456 1.261) 1.349 1.087 ( -5.338 2.682 -5.864) 8.371 1.087 ( 5.338 2.682 5.864) 8.371 1.187 ( 2.003 1.822 -3.438) 4.376 1.187 ( -2.003 1.822 3.438) 4.376 1.256 ( 0.987 -0.300 -2.424) 2.635 1.256 ( -0.987 -0.300 2.424) 2.635 1.335 ( -2.484 -0.063 -1.814) 3.077 1.335 ( 2.484 -0.063 1.814) 3.077 1.439 ( -0.427 -1.956 -4.369) 4.806 1.439 ( 0.427 -1.956 4.369) 4.806 1.498 ( -2.141 1.148 -1.851) 3.054 1.498 ( 2.141 1.148 1.851) 3.054 1.564 ( -1.850 -2.085 -3.555) 4.518 1.564 ( 1.850 -2.085 3.555) 4.518 1.644 ( -2.094 0.810 -3.134) 3.855 1.644 ( 2.094 0.810 3.134) 3.855 1.686 ( -2.398 -0.697 -0.560) 2.559 1.686 ( 2.398 -0.697 0.560) 2.559 1.748 ( 0.612 1.417 -2.302) 2.772 1.748 ( -0.612 1.417 2.302) 2.772 1.853 ( -1.669 1.734 -1.805) 3.008 1.853 ( 1.669 1.734 1.805) 3.008 1.936 ( 0.372 0.557 -0.867) 1.095 1.936 ( -0.372 0.557 0.867) 1.095 1.968 ( -1.212 0.069 -2.217) 2.527 1.968 ( 1.212 0.069 2.217) 2.527 2.022 ( -1.831 -1.539 -0.926) 2.565 2.022 ( 1.831 -1.539 0.926) 2.565 2.185 ( -1.875 1.273 -0.566) 2.336 2.185 ( 1.875 1.273 0.566) 2.336 2.227 ( -0.392 1.072 -0.750) 1.366 2.227 ( 0.392 1.072 0.750) 1.366 2.290 ( 1.763 -1.645 -2.465) 3.449 2.290 ( -1.763 -1.645 2.465) 3.449 2.381 ( -3.355 1.679 0.546) 3.791 2.381 ( 3.355 1.679 -0.546) 3.791 2.454 ( 0.901 2.074 -2.074) 3.068 2.454 ( -0.901 2.074 2.074) 3.068 2.502 ( -0.065 -3.694 -1.059) 3.844 2.502 ( 0.065 -3.694 1.059) 3.844 2.601 ( -1.168 -2.447 -0.752) 2.814 2.601 ( 1.168 -2.447 0.752) 2.814 2.659 ( -1.316 -2.199 -1.617) 3.030 2.659 ( 1.316 -2.199 1.617) 3.030 2.755 ( -0.048 5.175 -1.193) 5.311 2.755 ( 0.048 5.175 1.193) 5.311 2.842 ( 0.411 0.935 -0.802) 1.299 2.842 ( -0.411 0.935 0.802) 1.299 2.934 ( 0.579 0.607 -0.843) 1.189 2.934 ( -0.579 0.607 0.843) 1.189 2.959 ( 0.671 -2.905 -0.567) 3.035 2.959 ( -0.671 -2.905 0.567) 3.035 3.049 ( 0.678 0.513 -3.119) 3.232 3.049 ( -0.678 0.513 3.119) 3.232 3.108 ( -4.253 0.235 -0.199) 4.264 3.108 ( 4.253 0.235 0.199) 4.264 3.173 ( 0.917 0.179 -1.800) 2.028 3.173 ( -0.917 0.179 1.800) 2.028 3.274 ( 0.644 -0.476 -4.155) 4.232 3.274 ( -0.644 -0.476 4.155) 4.232 3.762 ( 1.377 0.545 -2.684) 3.066 3.762 ( -1.377 0.545 2.684) 3.066 3.877 ( 1.734 -0.452 -0.836) 1.977 3.877 ( -1.734 -0.452 0.836) 1.977 4.144 ( 0.363 1.838 -0.830) 2.049 4.144 ( -0.363 1.838 0.830) 2.049 4.206 ( -0.053 0.213 -0.145) 0.263 4.206 ( 0.053 0.213 0.145) 0.263 4.231 ( -0.731 -0.323 -0.524) 0.955 4.231 ( 0.731 -0.323 0.524) 0.955 4.370 ( -0.262 -2.425 -0.900) 2.600 4.370 ( 0.262 -2.425 0.900) 2.600 4.452 ( -0.271 0.706 -1.389) 1.582 4.452 ( 0.271 0.706 1.389) 1.582 4.471 ( -0.715 -0.042 -1.033) 1.257 4.471 ( 0.715 -0.042 1.033) 1.257 4.580 ( 1.005 -0.075 -1.707) 1.982 4.580 ( -1.005 -0.075 1.707) 1.982 4.595 ( 0.164 0.237 -0.889) 0.934 4.595 ( -0.164 0.237 0.889) 0.934 7.807 ( 0.039 -0.007 -0.181) 0.185 7.807 ( -0.039 -0.007 0.181) 0.185 9.339 ( 0.199 -0.047 -0.454) 0.498 9.339 ( -0.199 -0.047 0.454) 0.498 9.774 ( -0.527 -0.283 -0.427) 0.735 9.774 ( 0.527 -0.283 0.427) 0.735 10.070 ( 0.739 0.004 -0.916) 1.177 10.070 ( -0.739 0.004 0.916) 1.177 10.283 ( 0.121 0.699 -1.812) 1.946 10.283 ( -0.121 0.699 1.812) 1.946 10.925 ( -1.079 -0.252 -1.136) 1.587 10.925 ( 1.079 -0.252 1.136) 1.587 ======================= Grid point 105 (50/54) ======================= q-point: ( 0.00 -0.50 -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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -0.000 0.000 0.000) 0.000 0.507 ( 0.000 0.000 0.000) 0.000 0.822 ( -0.000 0.000 -0.000) 0.000 0.822 ( -0.000 -0.000 0.000) 0.000 0.882 ( -0.000 0.000 -0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.268 ( -0.000 0.000 0.000) 0.000 1.357 ( -0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.500 ( -0.000 0.000 -0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.512 ( -0.000 0.000 -0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.626 ( -0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.726 ( -0.000 0.000 0.000) 0.000 1.726 ( -0.000 0.000 0.000) 0.000 1.792 ( 0.000 -0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.847 ( -0.000 0.000 -0.000) 0.000 1.847 ( -0.000 0.000 0.000) 0.000 1.887 ( -0.000 0.000 -0.000) 0.000 1.887 ( -0.000 0.000 0.000) 0.000 2.004 ( -0.000 0.000 -0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 -0.000 -0.000) 0.000 2.008 ( -0.000 0.000 0.000) 0.000 2.104 ( 0.000 -0.000 -0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.110 ( -0.000 -0.000 0.000) 0.000 2.110 ( -0.000 0.000 0.000) 0.000 2.242 ( -0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.285 ( -0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.376 ( -0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.427 ( -0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.534 ( -0.000 0.000 -0.000) 0.000 2.534 ( -0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 -0.000) 0.000 2.564 ( -0.000 0.000 0.000) 0.000 2.646 ( -0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.759 ( -0.000 0.000 -0.000) 0.000 2.759 ( -0.000 0.000 0.000) 0.000 2.869 ( -0.000 -0.000 -0.000) 0.000 2.869 ( -0.000 0.000 0.000) 0.000 2.875 ( -0.000 0.000 -0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.953 ( -0.000 0.000 0.000) 0.000 2.953 ( 0.000 0.000 0.000) 0.000 3.141 ( -0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.204 ( 0.000 0.000 0.000) 0.000 3.204 ( -0.000 0.000 0.000) 0.000 3.335 ( -0.000 0.000 0.000) 0.000 3.335 ( -0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.405 ( -0.000 0.000 0.000) 0.000 3.856 ( -0.000 0.000 -0.000) 0.000 3.856 ( -0.000 0.000 0.000) 0.000 3.936 ( -0.000 0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.129 ( -0.000 0.000 0.000) 0.000 4.188 ( -0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.218 ( -0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.379 ( -0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.430 ( -0.000 0.000 0.000) 0.000 4.430 ( -0.000 0.000 0.000) 0.000 4.463 ( -0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.531 ( -0.000 0.000 0.000) 0.000 4.531 ( -0.000 0.000 0.000) 0.000 4.581 ( -0.000 0.000 0.000) 0.000 4.581 ( -0.000 0.000 0.000) 0.000 7.806 ( -0.000 0.000 0.000) 0.000 7.806 ( -0.000 0.000 0.000) 0.000 9.365 ( -0.000 0.000 0.000) 0.000 9.365 ( 0.000 0.000 0.000) 0.000 9.446 ( -0.000 0.000 0.000) 0.000 9.446 ( 0.000 0.000 0.000) 0.000 10.073 ( -0.000 0.000 0.000) 0.000 10.073 ( -0.000 0.000 0.000) 0.000 10.484 ( 0.000 0.000 0.000) 0.000 10.484 ( -0.000 0.000 0.000) 0.000 10.951 ( 0.000 0.000 0.000) 0.000 10.951 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 109 (51/54) ======================= q-point: ( 0.12 -0.50 -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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.507 ( 2.784 -4.598 -4.274) 6.867 0.507 ( 2.784 4.598 -4.274) 6.867 0.783 ( 1.295 -6.061 -9.060) 10.978 0.783 ( 1.295 6.061 -9.060) 10.978 0.960 ( 3.612 -3.597 6.872) 8.556 0.960 ( 3.612 3.597 6.872) 8.556 1.057 ( 3.927 -1.809 4.047) 5.922 1.057 ( 3.927 1.809 4.047) 5.922 1.268 ( -1.143 -1.999 3.297) 4.022 1.268 ( -1.143 1.999 3.297) 4.022 1.323 ( -0.765 -0.587 -4.051) 4.164 1.323 ( -0.765 0.587 -4.051) 4.164 1.451 ( 1.218 -6.381 -7.767) 10.126 1.451 ( 1.218 6.381 -7.767) 10.126 1.573 ( -1.847 -2.079 -3.196) 4.236 1.573 ( -1.847 2.079 -3.196) 4.236 1.618 ( 2.491 -2.469 1.029) 3.655 1.618 ( 2.491 2.469 1.029) 3.655 1.689 ( -5.784 -1.968 1.745) 6.354 1.689 ( -5.784 1.968 1.745) 6.354 1.794 ( 1.780 -3.967 6.408) 7.744 1.794 ( 1.780 3.967 6.408) 7.744 1.834 ( 0.533 -2.063 -2.272) 3.115 1.834 ( 0.533 2.063 -2.272) 3.115 1.922 ( -1.188 -0.808 1.610) 2.158 1.922 ( -1.188 0.808 1.610) 2.158 1.954 ( -2.494 -2.958 -0.207) 3.874 1.954 ( -2.494 2.958 -0.207) 3.874 2.033 ( -0.733 -3.082 0.496) 3.206 2.033 ( -0.733 3.082 0.496) 3.206 2.091 ( 1.079 -0.810 -0.434) 1.417 2.091 ( 1.079 0.810 -0.434) 1.417 2.158 ( 2.044 -0.413 0.502) 2.145 2.158 ( 2.044 0.413 0.502) 2.145 2.215 ( 0.633 -0.728 2.167) 2.372 2.215 ( 0.633 0.728 2.167) 2.372 2.318 ( -0.273 -1.093 -2.327) 2.585 2.318 ( -0.273 1.093 -2.327) 2.585 2.345 ( -2.251 -1.814 0.799) 2.999 2.345 ( -2.251 1.814 0.799) 2.999 2.433 ( 0.523 -0.879 0.381) 1.091 2.433 ( 0.523 0.879 0.381) 1.091 2.501 ( -1.908 -0.753 1.606) 2.605 2.501 ( -1.908 0.753 1.606) 2.605 2.594 ( 1.471 -3.618 -1.444) 4.164 2.594 ( 1.471 3.618 -1.444) 4.164 2.641 ( 0.605 -3.125 -1.162) 3.388 2.641 ( 0.605 3.125 -1.162) 3.388 2.749 ( -0.199 -2.641 -2.912) 3.936 2.749 ( -0.199 2.641 -2.912) 3.936 2.843 ( -1.150 -1.665 -0.863) 2.200 2.843 ( -1.150 1.665 -0.863) 2.200 2.884 ( -0.552 -1.675 0.855) 1.960 2.884 ( -0.552 1.675 0.855) 1.960 2.950 ( -0.437 -1.709 1.986) 2.656 2.950 ( -0.437 1.709 1.986) 2.656 3.130 ( -1.386 -1.228 0.327) 1.880 3.130 ( -1.386 1.228 0.327) 1.880 3.208 ( -0.786 -1.250 2.397) 2.816 3.208 ( -0.786 1.250 2.397) 2.816 3.308 ( -0.895 -2.193 -3.586) 4.298 3.308 ( -0.895 2.193 -3.586) 4.298 3.383 ( -3.688 -2.171 2.658) 5.038 3.383 ( -3.688 2.171 2.658) 5.038 3.843 ( -0.551 -0.791 -1.891) 2.122 3.843 ( -0.551 0.791 -1.891) 2.122 3.934 ( -1.068 -1.887 1.370) 2.565 3.934 ( -1.068 1.887 1.370) 2.565 4.124 ( -0.193 -0.179 -0.324) 0.417 4.124 ( -0.193 0.179 -0.324) 0.417 4.193 ( 0.352 -0.061 0.092) 0.369 4.193 ( 0.352 0.061 0.092) 0.369 4.219 ( 0.666 -0.739 -1.043) 1.442 4.219 ( 0.666 0.739 -1.043) 1.442 4.379 ( -0.312 -0.144 0.051) 0.348 4.379 ( -0.312 0.144 0.051) 0.348 4.415 ( -0.379 -0.323 -0.281) 0.572 4.415 ( -0.379 0.323 -0.281) 0.572 4.486 ( 1.103 -0.264 0.089) 1.137 4.486 ( 1.103 0.264 0.089) 1.137 4.533 ( 0.397 -0.051 0.383) 0.554 4.533 ( 0.397 0.051 0.383) 0.554 4.585 ( 0.177 -0.121 0.328) 0.392 4.585 ( 0.177 0.121 0.328) 0.392 7.805 ( -0.087 -0.053 0.022) 0.104 7.805 ( -0.087 0.053 0.022) 0.104 9.394 ( 0.939 -1.384 -0.814) 1.860 9.394 ( 0.939 1.384 -0.814) 1.860 9.476 ( 4.554 -2.146 1.856) 5.366 9.476 ( 4.554 2.146 1.856) 5.366 10.073 ( -0.071 -0.353 0.260) 0.444 10.073 ( -0.071 0.353 0.260) 0.444 10.439 ( -3.996 -0.446 -1.178) 4.189 10.439 ( -3.996 0.446 -1.178) 4.189 10.948 ( -0.295 -1.578 -0.210) 1.619 10.948 ( -0.295 1.578 -0.210) 1.619 ======================= Grid point 111 (52/54) ======================= q-point: ( 0.25 -0.50 -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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 6.896 -5.372 -0.681) 8.768 0.579 ( 6.896 5.372 -0.681) 8.768 0.780 ( 4.942 -6.224 -5.428) 9.624 0.780 ( 4.942 6.224 -5.428) 9.624 1.060 ( 2.345 -2.676 4.396) 5.655 1.060 ( 2.345 2.676 4.396) 5.655 1.181 ( 5.420 -3.775 2.281) 6.988 1.181 ( 5.420 3.775 2.281) 6.988 1.273 ( -0.686 -1.848 -1.800) 2.669 1.273 ( -0.686 1.848 -1.800) 2.669 1.298 ( 1.544 -1.381 -0.091) 2.074 1.298 ( 1.544 1.381 -0.091) 2.074 1.428 ( 0.692 -5.355 -3.091) 6.222 1.428 ( 0.692 5.355 -3.091) 6.222 1.493 ( -2.332 -1.217 -0.701) 2.722 1.493 ( -2.332 1.217 -0.701) 2.722 1.599 ( -5.195 -1.957 2.111) 5.939 1.599 ( -5.195 1.957 2.111) 5.939 1.670 ( 2.117 -1.006 -2.470) 3.405 1.670 ( 2.117 1.006 -2.470) 3.405 1.797 ( -3.545 -3.348 -0.686) 4.924 1.797 ( -3.545 3.348 -0.686) 4.924 1.830 ( -2.530 -1.608 -1.283) 3.261 1.830 ( -2.530 1.608 -1.283) 3.261 1.862 ( -1.905 -2.731 1.054) 3.492 1.862 ( -1.905 2.731 1.054) 3.492 1.972 ( 3.112 -4.820 -0.606) 5.769 1.972 ( 3.112 4.820 -0.606) 5.769 2.009 ( -2.821 -1.938 2.339) 4.146 2.009 ( -2.821 1.938 2.339) 4.146 2.117 ( -0.272 -1.953 -1.606) 2.543 2.117 ( -0.272 1.953 -1.606) 2.543 2.194 ( 1.848 -1.612 -0.415) 2.487 2.194 ( 1.848 1.612 -0.415) 2.487 2.213 ( -1.482 -1.245 1.238) 2.298 2.213 ( -1.482 1.245 1.238) 2.298 2.266 ( -1.376 -1.711 -1.784) 2.829 2.266 ( -1.376 1.711 -1.784) 2.829 2.359 ( 1.069 -1.001 4.656) 4.881 2.359 ( 1.069 1.001 4.656) 4.881 2.451 ( -0.435 -2.417 1.870) 3.087 2.451 ( -0.435 2.417 1.870) 3.087 2.480 ( 0.005 -1.927 -1.378) 2.369 2.480 ( 0.005 1.927 -1.378) 2.369 2.583 ( -1.347 -2.091 -3.138) 4.004 2.583 ( -1.347 2.091 -3.138) 4.004 2.647 ( 0.739 -1.133 -1.144) 1.772 2.647 ( 0.739 1.133 -1.144) 1.772 2.746 ( 2.728 -0.885 0.105) 2.870 2.746 ( 2.728 0.885 0.105) 2.870 2.839 ( 0.610 -3.592 0.911) 3.755 2.839 ( 0.610 3.592 0.911) 3.755 2.877 ( -0.100 -4.698 -0.787) 4.764 2.877 ( -0.100 4.698 -0.787) 4.764 2.955 ( -1.408 -1.928 2.561) 3.501 2.955 ( -1.408 1.928 2.561) 3.501 3.097 ( -2.195 -1.703 0.025) 2.778 3.097 ( -2.195 1.703 0.025) 2.778 3.200 ( -2.138 -1.869 1.887) 3.409 3.200 ( -2.138 1.869 1.887) 3.409 3.265 ( -1.836 -2.703 -2.207) 3.943 3.265 ( -1.836 2.703 -2.207) 3.943 3.316 ( -4.715 -2.819 2.115) 5.886 3.316 ( -4.715 2.819 2.115) 5.886 3.813 ( -1.020 -0.711 -2.035) 2.385 3.813 ( -1.020 0.711 -2.035) 2.385 3.912 ( -2.133 -2.319 1.008) 3.308 3.912 ( -2.133 2.319 1.008) 3.308 4.127 ( 0.901 -0.178 -0.263) 0.955 4.127 ( 0.901 0.178 -0.263) 0.955 4.200 ( 0.501 -0.447 -0.234) 0.711 4.200 ( 0.501 0.447 -0.234) 0.711 4.230 ( 1.175 -0.111 -1.090) 1.607 4.230 ( 1.175 0.111 -1.090) 1.607 4.363 ( -1.333 -0.572 0.282) 1.477 4.363 ( -1.333 0.572 0.282) 1.477 4.422 ( 0.743 -0.536 0.614) 1.103 4.422 ( 0.743 0.536 0.614) 1.103 4.491 ( 0.008 -0.421 -0.774) 0.881 4.491 ( 0.008 0.421 -0.774) 0.881 4.553 ( 1.203 -0.170 0.210) 1.233 4.553 ( 1.203 0.170 0.210) 1.233 4.591 ( 0.128 -0.111 0.550) 0.575 4.591 ( 0.128 0.111 0.550) 0.575 7.805 ( 0.009 -0.094 0.019) 0.096 7.805 ( 0.009 0.094 0.019) 0.096 9.376 ( -1.487 -0.784 -0.451) 1.740 9.376 ( -1.487 0.784 -0.451) 1.740 9.614 ( 7.437 -2.316 1.703) 7.974 9.614 ( 7.437 2.316 1.703) 7.974 10.074 ( -0.135 -0.546 0.330) 0.652 10.074 ( -0.135 0.546 0.330) 0.652 10.353 ( -3.719 -0.622 -1.221) 3.964 10.353 ( -3.719 0.622 -1.221) 3.964 10.938 ( -0.572 -2.157 -0.227) 2.243 10.938 ( -0.572 2.157 -0.227) 2.243 ======================= Grid point 113 (53/54) ======================= q-point: ( 0.38 -0.50 -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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.695 ( 5.005 -1.978 0.089) 5.382 0.695 ( 5.005 1.978 0.089) 5.382 0.895 ( 7.779 -4.201 2.759) 9.261 0.895 ( 7.779 4.201 2.759) 9.261 1.106 ( 0.822 -2.339 0.866) 2.626 1.106 ( 0.822 2.339 0.866) 2.626 1.207 ( 0.811 -1.719 -3.266) 3.779 1.207 ( 0.811 1.719 -3.266) 3.779 1.276 ( -0.974 -1.981 -1.847) 2.878 1.276 ( -0.974 1.981 -1.847) 2.878 1.321 ( 2.239 -2.394 -1.414) 3.570 1.321 ( 2.239 2.394 -1.414) 3.570 1.439 ( -0.728 -1.208 3.321) 3.608 1.439 ( -0.728 1.208 3.321) 3.608 1.493 ( 0.065 -0.792 -0.091) 0.800 1.493 ( 0.065 0.792 -0.091) 0.800 1.533 ( -1.665 -2.978 2.598) 4.288 1.533 ( -1.665 2.978 2.598) 4.288 1.668 ( -1.022 -1.307 -2.926) 3.364 1.668 ( -1.022 1.307 -2.926) 3.364 1.720 ( -1.507 -2.883 -1.334) 3.516 1.720 ( -1.507 2.883 -1.334) 3.516 1.779 ( -3.181 -2.365 1.465) 4.226 1.779 ( -3.181 2.365 1.465) 4.226 1.858 ( 0.636 -2.527 1.624) 3.070 1.858 ( 0.636 2.527 1.624) 3.070 1.966 ( -2.134 -0.898 -0.031) 2.316 1.966 ( -2.134 0.898 -0.031) 2.316 2.001 ( -0.262 -3.183 -3.701) 4.888 2.001 ( -0.262 3.183 -3.701) 4.888 2.035 ( -2.868 -1.589 -3.156) 4.551 2.035 ( -2.868 1.589 -3.156) 4.551 2.185 ( -0.222 -1.946 2.512) 3.186 2.185 ( -0.222 1.946 2.512) 3.186 2.237 ( 1.048 -1.274 -0.791) 1.830 2.237 ( 1.048 1.274 -0.791) 1.830 2.287 ( 0.916 -0.551 -1.798) 2.092 2.287 ( 0.916 0.551 -1.798) 2.092 2.376 ( -0.074 -2.660 2.105) 3.393 2.376 ( -0.074 2.660 2.105) 3.393 2.469 ( 0.604 -1.003 -0.413) 1.242 2.469 ( 0.604 1.003 -0.413) 1.242 2.478 ( 0.008 -2.094 2.220) 3.052 2.478 ( 0.008 2.094 2.220) 3.052 2.543 ( 0.671 -2.234 -2.770) 3.621 2.543 ( 0.671 2.234 -2.770) 3.621 2.652 ( -1.198 -1.168 2.083) 2.672 2.652 ( -1.198 1.168 2.083) 2.672 2.816 ( 2.922 -1.080 0.866) 3.234 2.816 ( 2.922 1.080 0.866) 3.234 2.845 ( -0.769 -0.385 -0.222) 0.888 2.845 ( -0.769 0.385 -0.222) 0.888 2.890 ( 2.603 -1.311 -0.552) 2.967 2.890 ( 2.603 1.311 -0.552) 2.967 2.937 ( -1.588 -1.566 1.578) 2.732 2.937 ( -1.588 1.566 1.578) 2.732 3.064 ( -1.122 -1.393 0.072) 1.790 3.064 ( -1.122 1.393 0.072) 1.790 3.149 ( -3.811 -3.605 -0.380) 5.259 3.149 ( -3.811 3.605 -0.380) 5.259 3.209 ( -2.921 -1.030 0.837) 3.208 3.209 ( -2.921 1.030 0.837) 3.208 3.276 ( -1.207 -1.930 0.390) 2.309 3.276 ( -1.207 1.930 0.390) 2.309 3.782 ( -0.886 -0.375 -1.224) 1.557 3.782 ( -0.886 0.375 -1.224) 1.557 3.883 ( -1.452 -1.450 0.514) 2.115 3.883 ( -1.452 1.450 0.514) 2.115 4.151 ( 1.435 -0.532 0.349) 1.570 4.151 ( 1.435 0.532 0.349) 1.570 4.207 ( 0.490 -0.440 -0.290) 0.720 4.207 ( 0.490 0.440 -0.290) 0.720 4.234 ( 0.022 -0.639 -1.181) 1.343 4.234 ( 0.022 0.639 -1.181) 1.343 4.344 ( -0.818 -0.578 0.371) 1.068 4.344 ( -0.818 0.578 0.371) 1.068 4.443 ( 0.717 -0.428 1.337) 1.576 4.443 ( 0.717 0.428 1.337) 1.576 4.481 ( -0.212 -0.638 -1.296) 1.460 4.481 ( -0.212 0.638 -1.296) 1.460 4.572 ( 0.834 -0.245 -0.144) 0.881 4.572 ( 0.834 0.245 -0.144) 0.881 4.596 ( 0.006 -0.158 0.479) 0.504 4.596 ( 0.006 0.158 0.479) 0.504 7.806 ( 0.089 -0.061 0.035) 0.113 7.806 ( 0.089 0.061 0.035) 0.113 9.349 ( -1.075 -0.423 -0.157) 1.166 9.349 ( -1.075 0.423 -0.157) 1.166 9.731 ( 4.140 -1.624 0.674) 4.498 9.731 ( 4.140 1.624 0.674) 4.498 10.072 ( -0.225 -0.428 0.103) 0.494 10.072 ( -0.225 0.428 0.103) 0.494 10.302 ( -1.349 -0.562 -0.239) 1.481 10.302 ( -1.349 0.562 -0.239) 1.481 10.926 ( -0.468 -1.478 -0.139) 1.557 10.926 ( -0.468 1.478 -0.139) 1.557 ======================= Grid point 115 (54/54) ======================= q-point: (-0.50 -0.50 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 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 0.000 0.000 -0.000) 0.000 0.745 ( 0.000 0.000 -0.000) 0.000 0.992 ( 0.000 0.000 -0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 -0.000) 0.000 1.142 ( 0.000 0.000 -0.000) 0.000 1.197 ( -0.000 -0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.250 ( 0.000 0.000 -0.000) 0.000 1.250 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 -0.000) 0.000 1.305 ( 0.000 0.000 -0.000) 0.000 1.446 ( 0.000 0.000 -0.000) 0.000 1.446 ( 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 1.537 ( 0.000 0.000 -0.000) 0.000 1.537 ( 0.000 0.000 -0.000) 0.000 1.653 ( 0.000 0.000 -0.000) 0.000 1.653 ( 0.000 0.000 -0.000) 0.000 1.679 ( 0.000 -0.000 0.000) 0.000 1.679 ( 0.000 0.000 -0.000) 0.000 1.764 ( 0.000 0.000 -0.000) 0.000 1.764 ( 0.000 0.000 -0.000) 0.000 1.881 ( 0.000 0.000 -0.000) 0.000 1.881 ( 0.000 0.000 -0.000) 0.000 1.958 ( -0.000 -0.000 -0.000) 0.000 1.958 ( 0.000 0.000 -0.000) 0.000 1.961 ( 0.000 -0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 -0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 -0.000 -0.000) 0.000 2.212 ( 0.000 0.000 -0.000) 0.000 2.244 ( 0.000 0.000 -0.000) 0.000 2.244 ( 0.000 -0.000 0.000) 0.000 2.257 ( 0.000 0.000 -0.000) 0.000 2.257 ( 0.000 0.000 -0.000) 0.000 2.400 ( 0.000 0.000 -0.000) 0.000 2.400 ( 0.000 0.000 -0.000) 0.000 2.451 ( 0.000 0.000 -0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 -0.000 -0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.540 ( -0.000 -0.000 -0.000) 0.000 2.540 ( 0.000 0.000 -0.000) 0.000 2.634 ( 0.000 0.000 -0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 -0.000 -0.000) 0.000 2.827 ( 0.000 -0.000 0.000) 0.000 2.852 ( 0.000 0.000 -0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 -0.000) 0.000 2.909 ( 0.000 0.000 -0.000) 0.000 2.946 ( 0.000 0.000 -0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 -0.000 -0.000) 0.000 3.063 ( 0.000 -0.000 0.000) 0.000 3.093 ( 0.000 0.000 -0.000) 0.000 3.093 ( -0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 -0.000) 0.000 3.185 ( 0.000 0.000 -0.000) 0.000 3.266 ( 0.000 0.000 -0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 -0.000) 0.000 3.769 ( 0.000 0.000 -0.000) 0.000 3.871 ( 0.000 0.000 -0.000) 0.000 3.871 ( 0.000 0.000 -0.000) 0.000 4.170 ( 0.000 0.000 -0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 -0.000) 0.000 4.212 ( 0.000 0.000 -0.000) 0.000 4.223 ( 0.000 -0.000 -0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 -0.000) 0.000 4.339 ( 0.000 0.000 -0.000) 0.000 4.464 ( -0.000 0.000 -0.000) 0.000 4.464 ( 0.000 -0.000 0.000) 0.000 4.465 ( 0.000 -0.000 -0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 -0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 -0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 7.807 ( 0.000 0.000 -0.000) 0.000 7.807 ( 0.000 0.000 -0.000) 0.000 9.338 ( 0.000 0.000 -0.000) 0.000 9.338 ( 0.000 0.000 -0.000) 0.000 9.771 ( 0.000 0.000 -0.000) 0.000 9.771 ( 0.000 0.000 -0.000) 0.000 10.070 ( 0.000 0.000 -0.000) 0.000 10.070 ( 0.000 0.000 -0.000) 0.000 10.291 ( 0.000 0.000 -0.000) 0.000 10.291 ( 0.000 0.000 -0.000) 0.000 10.921 ( 0.000 0.000 -0.000) 0.000 10.921 ( 0.000 0.000 0.000) 0.000 =================== 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 3/12288 10.0 25.493 18.142 19.027 0.000 0.944 0.000 3/12288 20.0 5.826 4.117 4.564 0.000 0.359 0.000 3/12288 30.0 3.010 2.132 2.447 0.000 0.198 0.000 3/12288 40.0 2.027 1.439 1.684 0.000 0.135 0.000 3/12288 50.0 1.536 1.093 1.295 0.000 0.102 0.000 3/12288 60.0 1.243 0.885 1.058 0.000 0.081 0.000 3/12288 70.0 1.047 0.746 0.897 0.000 0.067 0.000 3/12288 80.0 0.906 0.646 0.780 0.000 0.057 0.000 3/12288 90.0 0.800 0.570 0.691 0.000 0.050 0.000 3/12288 100.0 0.718 0.511 0.621 0.000 0.044 0.000 3/12288 110.0 0.652 0.463 0.564 0.000 0.040 0.000 3/12288 120.0 0.597 0.424 0.517 0.000 0.036 0.000 3/12288 130.0 0.551 0.391 0.477 0.000 0.033 0.000 3/12288 140.0 0.512 0.363 0.443 0.000 0.031 0.000 3/12288 150.0 0.478 0.338 0.414 0.000 0.028 0.000 3/12288 160.0 0.449 0.317 0.388 0.000 0.026 0.000 3/12288 170.0 0.423 0.298 0.366 0.000 0.025 0.000 3/12288 180.0 0.400 0.282 0.345 0.000 0.023 0.000 3/12288 190.0 0.379 0.267 0.328 0.000 0.022 0.000 3/12288 200.0 0.361 0.254 0.311 0.000 0.021 0.000 3/12288 210.0 0.344 0.242 0.297 0.000 0.020 0.000 3/12288 220.0 0.329 0.231 0.283 0.000 0.019 0.000 3/12288 230.0 0.315 0.221 0.271 0.000 0.018 0.000 3/12288 240.0 0.302 0.212 0.260 0.000 0.017 0.000 3/12288 250.0 0.290 0.203 0.250 0.000 0.016 0.000 3/12288 260.0 0.279 0.195 0.240 0.000 0.016 0.000 3/12288 270.0 0.269 0.188 0.232 0.000 0.015 0.000 3/12288 280.0 0.259 0.182 0.223 0.000 0.015 0.000 3/12288 290.0 0.251 0.175 0.216 0.000 0.014 0.000 3/12288 300.0 0.242 0.169 0.209 0.000 0.014 0.000 3/12288 310.0 0.235 0.164 0.202 0.000 0.013 0.000 3/12288 320.0 0.227 0.159 0.196 0.000 0.013 0.000 3/12288 330.0 0.221 0.154 0.190 0.000 0.012 0.000 3/12288 340.0 0.214 0.150 0.184 0.000 0.012 0.000 3/12288 350.0 0.208 0.145 0.179 0.000 0.012 0.000 3/12288 360.0 0.203 0.141 0.174 0.000 0.011 0.000 3/12288 370.0 0.197 0.138 0.170 0.000 0.011 0.000 3/12288 380.0 0.192 0.134 0.165 0.000 0.011 0.000 3/12288 390.0 0.187 0.131 0.161 0.000 0.010 0.000 3/12288 400.0 0.183 0.127 0.157 0.000 0.010 0.000 3/12288 410.0 0.178 0.124 0.153 0.000 0.010 0.000 3/12288 420.0 0.174 0.121 0.149 0.000 0.010 0.000 3/12288 430.0 0.170 0.119 0.146 0.000 0.009 0.000 3/12288 440.0 0.166 0.116 0.143 0.000 0.009 0.000 3/12288 450.0 0.163 0.113 0.140 0.000 0.009 0.000 3/12288 460.0 0.159 0.111 0.137 0.000 0.009 0.000 3/12288 470.0 0.156 0.108 0.134 0.000 0.009 0.000 3/12288 480.0 0.152 0.106 0.131 0.000 0.008 0.000 3/12288 490.0 0.149 0.104 0.128 0.000 0.008 0.000 3/12288 500.0 0.146 0.102 0.126 0.000 0.008 0.000 3/12288 510.0 0.144 0.100 0.123 0.000 0.008 0.000 3/12288 520.0 0.141 0.098 0.121 0.000 0.008 0.000 3/12288 530.0 0.138 0.096 0.119 0.000 0.008 0.000 3/12288 540.0 0.136 0.094 0.116 0.000 0.007 0.000 3/12288 550.0 0.133 0.093 0.114 0.000 0.007 0.000 3/12288 560.0 0.131 0.091 0.112 0.000 0.007 0.000 3/12288 570.0 0.129 0.090 0.110 0.000 0.007 0.000 3/12288 580.0 0.126 0.088 0.109 0.000 0.007 0.000 3/12288 590.0 0.124 0.087 0.107 0.000 0.007 0.000 3/12288 600.0 0.122 0.085 0.105 0.000 0.007 0.000 3/12288 610.0 0.120 0.084 0.103 0.000 0.007 0.000 3/12288 620.0 0.118 0.082 0.102 0.000 0.006 0.000 3/12288 630.0 0.116 0.081 0.100 0.000 0.006 0.000 3/12288 640.0 0.115 0.080 0.098 0.000 0.006 0.000 3/12288 650.0 0.113 0.079 0.097 0.000 0.006 0.000 3/12288 660.0 0.111 0.077 0.095 0.000 0.006 0.000 3/12288 670.0 0.110 0.076 0.094 0.000 0.006 0.000 3/12288 680.0 0.108 0.075 0.093 0.000 0.006 0.000 3/12288 690.0 0.106 0.074 0.091 0.000 0.006 0.000 3/12288 700.0 0.105 0.073 0.090 0.000 0.006 0.000 3/12288 710.0 0.103 0.072 0.089 0.000 0.006 0.000 3/12288 720.0 0.102 0.071 0.088 0.000 0.006 0.000 3/12288 730.0 0.101 0.070 0.086 0.000 0.005 0.000 3/12288 740.0 0.099 0.069 0.085 0.000 0.005 0.000 3/12288 750.0 0.098 0.068 0.084 0.000 0.005 0.000 3/12288 760.0 0.097 0.067 0.083 0.000 0.005 0.000 3/12288 770.0 0.095 0.066 0.082 0.000 0.005 0.000 3/12288 780.0 0.094 0.065 0.081 0.000 0.005 0.000 3/12288 790.0 0.093 0.065 0.080 0.000 0.005 0.000 3/12288 800.0 0.092 0.064 0.079 0.000 0.005 0.000 3/12288 810.0 0.091 0.063 0.078 0.000 0.005 0.000 3/12288 820.0 0.090 0.062 0.077 0.000 0.005 0.000 3/12288 830.0 0.089 0.062 0.076 0.000 0.005 0.000 3/12288 840.0 0.087 0.061 0.075 0.000 0.005 0.000 3/12288 850.0 0.086 0.060 0.074 0.000 0.005 0.000 3/12288 860.0 0.085 0.059 0.073 0.000 0.005 0.000 3/12288 870.0 0.084 0.059 0.072 0.000 0.005 0.000 3/12288 880.0 0.084 0.058 0.072 0.000 0.005 0.000 3/12288 890.0 0.083 0.057 0.071 0.000 0.004 0.000 3/12288 900.0 0.082 0.057 0.070 0.000 0.004 0.000 3/12288 910.0 0.081 0.056 0.069 0.000 0.004 0.000 3/12288 920.0 0.080 0.056 0.069 0.000 0.004 0.000 3/12288 930.0 0.079 0.055 0.068 0.000 0.004 0.000 3/12288 940.0 0.078 0.054 0.067 0.000 0.004 0.000 3/12288 950.0 0.077 0.054 0.066 0.000 0.004 0.000 3/12288 960.0 0.077 0.053 0.066 0.000 0.004 0.000 3/12288 970.0 0.076 0.053 0.065 0.000 0.004 0.000 3/12288 980.0 0.075 0.052 0.064 0.000 0.004 0.000 3/12288 990.0 0.074 0.052 0.064 0.000 0.004 0.000 3/12288 1000.0 0.074 0.051 0.063 0.000 0.004 0.000 3/12288 Thermal conductivity related properties were written into "kappa-m844.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:08:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|