# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/dc491509-e000-451d-aad0-6dd77b367a6c/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for CsTaI6 / C2/c (15) / materials id 606510](https://mdr.nims.go.jp/datasets/66ce884c-a6b5-4b4c-b980-5731edc16bed) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 20:10:33]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: C2/c (15)Number of symmetry operations in supercell: 32------------------------------ primitive cell ------------------------------Lattice vectors: a 6.673192531718600 -3.522124714999999 0.000000000000000 b 6.673192531718600 3.522124714999999 0.000000000000000 c -2.699276666141790 0.000000000000000 13.397296372599657Atomic positions (fractional): *1 Cs 0.91863103747695 0.08136896252305 0.75000000000000 132.905 2 Cs 0.08136896252305 0.91863103747695 0.25000000000000 132.905 *3 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 4 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 *5 I 0.66858420622454 0.47365715405182 0.39549764794746 126.904 6 I 0.47365715405182 0.66858420622454 0.89549764794746 126.904 7 I 0.52634284594818 0.33141579377546 0.10450235205254 126.904 *8 I 0.80194978122103 0.62094767731689 0.67200630954890 126.904 9 I 0.19805021877897 0.37905232268311 0.32799369045110 126.904 *10 I 0.78188288988077 0.92405730691160 0.46589635052137 126.904 11 I 0.21811711011923 0.07594269308840 0.53410364947863 126.904 12 I 0.33141579377546 0.52634284594818 0.60450235205254 126.904 13 I 0.92405730691160 0.78188288988077 0.96589635052137 126.904 14 I 0.37905232268311 0.19805021877897 0.82799369045110 126.904 15 I 0.62094767731689 0.80194978122103 0.17200630954890 126.904 16 I 0.07594269308840 0.21811711011923 0.03410364947863 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 13.346385063437200 0.000000000000000 0.000000000000000 b 0.000000000000000 7.044249429999999 0.000000000000000 c -2.699276666141790 0.000000000000000 13.397296372599657Atomic positions (fractional): *1 Cs 0.00000000000000 0.08136896252305 0.75000000000000 132.905 > 1 2 Cs 0.00000000000000 0.91863103747695 0.25000000000000 132.905 > 2 3 Cs 0.50000000000000 0.58136896252305 0.75000000000000 132.905 > 1 4 Cs 0.50000000000000 0.41863103747695 0.25000000000000 132.905 > 2 *5 Ta 0.25000000000000 0.75000000000000 0.00000000000000 180.948 > 3 6 Ta 0.25000000000000 0.25000000000000 0.50000000000000 180.948 > 4 7 Ta 0.75000000000000 0.25000000000000 0.00000000000000 180.948 > 3 8 Ta 0.75000000000000 0.75000000000000 0.50000000000000 180.948 > 4 *9 I 0.07112068013818 0.40253647391364 0.39549764794746 126.904 > 5 10 I 0.07112068013818 0.59746352608636 0.89549764794746 126.904 > 6 11 I 0.42887931986182 0.90253647391364 0.10450235205254 126.904 > 7 *12 I 0.21144872926896 0.40949894804793 0.67200630954890 126.904 > 8 13 I 0.28855127073104 0.09050105195207 0.32799369045110 126.904 > 9 *14 I 0.35297009839618 0.57108720851541 0.46589635052137 126.904 > 10 15 I 0.14702990160382 0.92891279148459 0.53410364947863 126.904 > 11 16 I 0.42887931986182 0.09746352608636 0.60450235205254 126.904 > 12 17 I 0.35297009839618 0.42891279148458 0.96589635052137 126.904 > 13 18 I 0.28855127073104 0.90949894804793 0.82799369045110 126.904 > 14 19 I 0.21144872926896 0.59050105195207 0.17200630954890 126.904 > 15 20 I 0.14702990160382 0.07108720851542 0.03410364947863 126.904 > 16 21 I 0.57112068013818 0.90253647391364 0.39549764794746 126.904 > 5 22 I 0.57112068013818 0.09746352608636 0.89549764794746 126.904 > 6 23 I 0.92887931986182 0.40253647391364 0.10450235205254 126.904 > 7 24 I 0.71144872926896 0.90949894804793 0.67200630954890 126.904 > 8 25 I 0.78855127073104 0.59050105195207 0.32799369045110 126.904 > 9 26 I 0.85297009839618 0.07108720851542 0.46589635052137 126.904 > 10 27 I 0.64702990160382 0.42891279148458 0.53410364947863 126.904 > 11 28 I 0.92887931986182 0.59746352608636 0.60450235205254 126.904 > 12 29 I 0.85297009839618 0.92891279148459 0.96589635052137 126.904 > 13 30 I 0.78855127073104 0.40949894804793 0.82799369045110 126.904 > 14 31 I 0.71144872926896 0.09050105195207 0.17200630954890 126.904 > 15 32 I 0.64702990160382 0.57108720851541 0.03410364947863 126.904 > 16-------------------------------- super cell --------------------------------Lattice vectors: a 26.692770126874400 0.000000000000000 0.000000000000000 b 0.000000000000000 14.088498859999998 0.000000000000000 c -2.699276666141790 0.000000000000000 13.397296372599657Atomic positions (fractional): *1 Cs 0.00000000000000 0.04068448126153 0.75000000000000 132.905 > 1 2 Cs 0.50000000000000 0.04068448126153 0.75000000000000 132.905 > 1 3 Cs 0.00000000000000 0.54068448126153 0.75000000000000 132.905 > 1 4 Cs 0.50000000000000 0.54068448126153 0.75000000000000 132.905 > 1 5 Cs 0.00000000000000 0.45931551873847 0.25000000000000 132.905 > 2 6 Cs 0.50000000000000 0.45931551873847 0.25000000000000 132.905 > 2 7 Cs 0.00000000000000 0.95931551873847 0.25000000000000 132.905 > 2 8 Cs 0.50000000000000 0.95931551873847 0.25000000000000 132.905 > 2 9 Cs 0.25000000000000 0.29068448126153 0.75000000000000 132.905 > 1 10 Cs 0.75000000000000 0.29068448126153 0.75000000000000 132.905 > 1 11 Cs 0.25000000000000 0.79068448126153 0.75000000000000 132.905 > 1 12 Cs 0.75000000000000 0.79068448126153 0.75000000000000 132.905 > 1 13 Cs 0.25000000000000 0.20931551873847 0.25000000000000 132.905 > 2 14 Cs 0.75000000000000 0.20931551873847 0.25000000000000 132.905 > 2 15 Cs 0.25000000000000 0.70931551873847 0.25000000000000 132.905 > 2 16 Cs 0.75000000000000 0.70931551873847 0.25000000000000 132.905 > 2 *17 Ta 0.12500000000000 0.37500000000000 0.00000000000000 180.948 > 3 18 Ta 0.62500000000000 0.37500000000000 0.00000000000000 180.948 > 3 19 Ta 0.12500000000000 0.87500000000000 0.00000000000000 180.948 > 3 20 Ta 0.62500000000000 0.87500000000000 0.00000000000000 180.948 > 3 21 Ta 0.12500000000000 0.12500000000000 0.50000000000000 180.948 > 4 22 Ta 0.62500000000000 0.12500000000000 0.50000000000000 180.948 > 4 23 Ta 0.12500000000000 0.62500000000000 0.50000000000000 180.948 > 4 24 Ta 0.62500000000000 0.62500000000000 0.50000000000000 180.948 > 4 25 Ta 0.37500000000000 0.12500000000000 0.00000000000000 180.948 > 3 26 Ta 0.87500000000000 0.12500000000000 0.00000000000000 180.948 > 3 27 Ta 0.37500000000000 0.62500000000000 0.00000000000000 180.948 > 3 28 Ta 0.87500000000000 0.62500000000000 0.00000000000000 180.948 > 3 29 Ta 0.37500000000000 0.37500000000000 0.50000000000000 180.948 > 4 30 Ta 0.87500000000000 0.37500000000000 0.50000000000000 180.948 > 4 31 Ta 0.37500000000000 0.87500000000000 0.50000000000000 180.948 > 4 32 Ta 0.87500000000000 0.87500000000000 0.50000000000000 180.948 > 4 *33 I 0.03556034006909 0.20126823695682 0.39549764794746 126.904 > 5 34 I 0.53556034006909 0.20126823695682 0.39549764794746 126.904 > 5 35 I 0.03556034006909 0.70126823695682 0.39549764794746 126.904 > 5 36 I 0.53556034006909 0.70126823695682 0.39549764794746 126.904 > 5 37 I 0.03556034006909 0.29873176304318 0.89549764794746 126.904 > 6 38 I 0.53556034006909 0.29873176304318 0.89549764794746 126.904 > 6 39 I 0.03556034006909 0.79873176304318 0.89549764794746 126.904 > 6 40 I 0.53556034006909 0.79873176304318 0.89549764794746 126.904 > 6 41 I 0.21443965993091 0.45126823695682 0.10450235205254 126.904 > 7 42 I 0.71443965993091 0.45126823695682 0.10450235205254 126.904 > 7 43 I 0.21443965993091 0.95126823695682 0.10450235205254 126.904 > 7 44 I 0.71443965993091 0.95126823695682 0.10450235205254 126.904 > 7 *45 I 0.10572436463448 0.20474947402397 0.67200630954890 126.904 > 8 46 I 0.60572436463448 0.20474947402397 0.67200630954890 126.904 > 8 47 I 0.10572436463448 0.70474947402397 0.67200630954890 126.904 > 8 48 I 0.60572436463448 0.70474947402397 0.67200630954890 126.904 > 8 49 I 0.14427563536552 0.04525052597603 0.32799369045110 126.904 > 9 50 I 0.64427563536552 0.04525052597603 0.32799369045110 126.904 > 9 51 I 0.14427563536552 0.54525052597603 0.32799369045110 126.904 > 9 52 I 0.64427563536552 0.54525052597603 0.32799369045110 126.904 > 9 *53 I 0.17648504919809 0.28554360425771 0.46589635052137 126.904 > 10 54 I 0.67648504919809 0.28554360425771 0.46589635052137 126.904 > 10 55 I 0.17648504919809 0.78554360425771 0.46589635052137 126.904 > 10 56 I 0.67648504919809 0.78554360425771 0.46589635052137 126.904 > 10 57 I 0.07351495080191 0.46445639574229 0.53410364947863 126.904 > 11 58 I 0.57351495080191 0.46445639574229 0.53410364947863 126.904 > 11 59 I 0.07351495080191 0.96445639574229 0.53410364947863 126.904 > 11 60 I 0.57351495080191 0.96445639574229 0.53410364947863 126.904 > 11 61 I 0.21443965993091 0.04873176304318 0.60450235205254 126.904 > 12 62 I 0.71443965993091 0.04873176304318 0.60450235205254 126.904 > 12 63 I 0.21443965993091 0.54873176304318 0.60450235205254 126.904 > 12 64 I 0.71443965993091 0.54873176304318 0.60450235205254 126.904 > 12 65 I 0.17648504919809 0.21445639574229 0.96589635052137 126.904 > 13 66 I 0.67648504919809 0.21445639574229 0.96589635052137 126.904 > 13 67 I 0.17648504919809 0.71445639574229 0.96589635052137 126.904 > 13 68 I 0.67648504919809 0.71445639574229 0.96589635052137 126.904 > 13 69 I 0.14427563536552 0.45474947402397 0.82799369045110 126.904 > 14 70 I 0.64427563536552 0.45474947402397 0.82799369045110 126.904 > 14 71 I 0.14427563536552 0.95474947402397 0.82799369045110 126.904 > 14 72 I 0.64427563536552 0.95474947402397 0.82799369045110 126.904 > 14 73 I 0.10572436463448 0.29525052597603 0.17200630954890 126.904 > 15 74 I 0.60572436463448 0.29525052597603 0.17200630954890 126.904 > 15 75 I 0.10572436463448 0.79525052597603 0.17200630954890 126.904 > 15 76 I 0.60572436463448 0.79525052597603 0.17200630954890 126.904 > 15 77 I 0.07351495080191 0.03554360425771 0.03410364947863 126.904 > 16 78 I 0.57351495080191 0.03554360425771 0.03410364947863 126.904 > 16 79 I 0.07351495080191 0.53554360425771 0.03410364947863 126.904 > 16 80 I 0.57351495080191 0.53554360425771 0.03410364947863 126.904 > 16 81 I 0.28556034006909 0.45126823695682 0.39549764794746 126.904 > 5 82 I 0.78556034006909 0.45126823695682 0.39549764794746 126.904 > 5 83 I 0.28556034006909 0.95126823695682 0.39549764794746 126.904 > 5 84 I 0.78556034006909 0.95126823695682 0.39549764794746 126.904 > 5 85 I 0.28556034006909 0.04873176304318 0.89549764794746 126.904 > 6 86 I 0.78556034006909 0.04873176304318 0.89549764794746 126.904 > 6 87 I 0.28556034006909 0.54873176304318 0.89549764794746 126.904 > 6 88 I 0.78556034006909 0.54873176304318 0.89549764794746 126.904 > 6 89 I 0.46443965993091 0.20126823695682 0.10450235205254 126.904 > 7 90 I 0.96443965993091 0.20126823695682 0.10450235205254 126.904 > 7 91 I 0.46443965993091 0.70126823695682 0.10450235205254 126.904 > 7 92 I 0.96443965993091 0.70126823695682 0.10450235205254 126.904 > 7 93 I 0.35572436463448 0.45474947402397 0.67200630954890 126.904 > 8 94 I 0.85572436463448 0.45474947402397 0.67200630954890 126.904 > 8 95 I 0.35572436463448 0.95474947402397 0.67200630954890 126.904 > 8 96 I 0.85572436463448 0.95474947402397 0.67200630954890 126.904 > 8 97 I 0.39427563536552 0.29525052597603 0.32799369045110 126.904 > 9 98 I 0.89427563536552 0.29525052597603 0.32799369045110 126.904 > 9 99 I 0.39427563536552 0.79525052597603 0.32799369045110 126.904 > 9 100 I 0.89427563536552 0.79525052597603 0.32799369045110 126.904 > 9 101 I 0.42648504919809 0.03554360425771 0.46589635052137 126.904 > 10 102 I 0.92648504919809 0.03554360425771 0.46589635052137 126.904 > 10 103 I 0.42648504919809 0.53554360425771 0.46589635052137 126.904 > 10 104 I 0.92648504919809 0.53554360425771 0.46589635052137 126.904 > 10 105 I 0.32351495080191 0.21445639574229 0.53410364947863 126.904 > 11 106 I 0.82351495080191 0.21445639574229 0.53410364947863 126.904 > 11 107 I 0.32351495080191 0.71445639574229 0.53410364947863 126.904 > 11 108 I 0.82351495080191 0.71445639574229 0.53410364947863 126.904 > 11 109 I 0.46443965993091 0.29873176304318 0.60450235205254 126.904 > 12 110 I 0.96443965993091 0.29873176304318 0.60450235205254 126.904 > 12 111 I 0.46443965993091 0.79873176304318 0.60450235205254 126.904 > 12 112 I 0.96443965993091 0.79873176304318 0.60450235205254 126.904 > 12 113 I 0.42648504919809 0.46445639574229 0.96589635052137 126.904 > 13 114 I 0.92648504919809 0.46445639574229 0.96589635052137 126.904 > 13 115 I 0.42648504919809 0.96445639574229 0.96589635052137 126.904 > 13 116 I 0.92648504919809 0.96445639574229 0.96589635052137 126.904 > 13 117 I 0.39427563536552 0.20474947402397 0.82799369045110 126.904 > 14 118 I 0.89427563536552 0.20474947402397 0.82799369045110 126.904 > 14 119 I 0.39427563536552 0.70474947402397 0.82799369045110 126.904 > 14 120 I 0.89427563536552 0.70474947402397 0.82799369045110 126.904 > 14 121 I 0.35572436463448 0.04525052597603 0.17200630954890 126.904 > 15 122 I 0.85572436463448 0.04525052597603 0.17200630954890 126.904 > 15 123 I 0.35572436463448 0.54525052597603 0.17200630954890 126.904 > 15 124 I 0.85572436463448 0.54525052597603 0.17200630954890 126.904 > 15 125 I 0.32351495080191 0.28554360425771 0.03410364947863 126.904 > 16 126 I 0.82351495080191 0.28554360425771 0.03410364947863 126.904 > 16 127 I 0.32351495080191 0.78554360425771 0.03410364947863 126.904 > 16 128 I 0.82351495080191 0.78554360425771 0.03410364947863 126.904 > 16----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.8880269 0.0000000 -0.1897479 0.0000000 8.3819911 0.0000000 -0.1897506 0.0000000 6.9610458-------------------------- Born effective charges -------------------------- 1 Cs 1.5669211 0.0000000 0.1776421 -0.0000000 1.2965262 0.0000000 0.0198299 -0.0000000 1.6628012 2 Cs 1.5669211 0.0000000 0.1776421 -0.0000000 1.2965262 0.0000000 0.0198299 -0.0000000 1.6628012 3 Ta 8.7978944 -0.2380133 0.0923890 -0.3959115 8.5876355 -0.1033508 -0.3267993 -0.1292722 7.0194413 4 Ta 8.7978944 0.2380133 0.0923890 0.3959115 8.5876355 0.1033508 -0.3267993 0.1292722 7.0194413 5 I -2.4191278 0.7307359 -1.2629708 0.7185397 -1.3743055 0.5808544 -0.8570893 0.4461790 -1.2007543 6 I -2.4191278 -0.7307359 -1.2629708 -0.7185397 -1.3743055 -0.5808544 -0.8570893 -0.4461790 -1.2007543 7 I -2.4191278 -0.7307359 -1.2629708 -0.7185397 -1.3743055 -0.5808544 -0.8570893 -0.4461790 -1.2007543 8 I -1.2370842 0.3326903 0.8579620 0.2760339 -1.1152154 -0.9471297 0.6800554 -0.6412034 -2.3063715 9 I -1.2370842 0.3326903 0.8579620 0.2760339 -1.1152154 -0.9471297 0.6800554 -0.6412034 -2.3063715 10 I -1.5261958 -1.3339724 0.2699932 -1.3988811 -2.4525601 0.3004863 0.3305187 0.2425906 -0.8339955 11 I -1.5261958 -1.3339724 0.2699932 -1.3988811 -2.4525601 0.3004863 0.3305187 0.2425906 -0.8339955 12 I -2.4191278 0.7307359 -1.2629708 0.7185397 -1.3743055 0.5808544 -0.8570893 0.4461790 -1.2007543 13 I -1.5261958 1.3339724 0.2699932 1.3988811 -2.4525601 -0.3004863 0.3305187 -0.2425906 -0.8339955 14 I -1.2370842 -0.3326903 0.8579620 -0.2760339 -1.1152154 0.9471297 0.6800554 0.6412034 -2.3063715 15 I -1.2370842 -0.3326903 0.8579620 -0.2760339 -1.1152154 0.9471297 0.6800554 0.6412034 -2.3063715 16 I -1.5261958 1.3339724 0.2699932 1.3988811 -2.4525601 -0.3004863 0.3305187 -0.2425906 -0.8339955----------------------------------------------------------------------------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: 384/384Permutation basis: 12144/12144Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 2435Number of blocks in projector: 2435Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 518Use submatrix version of eigh solver.(1) Block: 518 / 518 (2) Block: 250 / 518 (2) 241 eigenvectors found. (2) Block: 518 / 518 (2) 263 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 5 eigenvectors found.(1) 509 eigenvectors found.(1) Complementary block size: 8(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 2 / 6 ---Block_size: 510Use submatrix version of eigh solver.(1) Block: 510 / 510 (2) Block: 250 / 510 (2) 242 eigenvectors found. (2) Block: 510 / 510 (2) 252 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found.(1) 502 eigenvectors found.(1) Complementary block size: 8(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 3 / 6 ---Block_size: 510Use submatrix version of eigh solver.(1) Block: 510 / 510 (2) Block: 250 / 510 (2) 242 eigenvectors found. (2) Block: 510 / 510 (2) 252 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found.(1) 502 eigenvectors found.(1) Complementary block size: 8(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 4 / 6 ---Block_size: 299Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 299Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 299Use standard eigh solver.Tree of FC basis block matrices:- (2435, 2395), data: False|-- (299, 294), data: True|-- (299, 294), data: True|-- (299, 294), data: True|-- (510, 502), data: False |-- (510, 502), data: False |-- (510, 8), data: (510, 16) @ (16, 8) |-- (260, 252), data: True |-- (250, 242), data: True|-- (510, 502), data: False |-- (510, 502), data: False |-- (510, 8), data: (510, 16) @ (16, 8) |-- (260, 252), data: True |-- (250, 242), data: True|-- (518, 509), data: False |-- (518, 509), data: False |-- (518, 5), data: (518, 14) @ (14, 5) |-- (268, 263), data: True |-- (250, 241), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.004Solver_block: 100 / 480 - Time: 0.913Solver_block: 200 / 480 - Time: 0.866Solver_block: 300 / 480 - Time: 0.854Solver_block: 400 / 480 - Time: 0.875Solver_block: 480 / 480 - Time: 0.707Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.308--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384Permutation basis: 12144/12144Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 2435Number of blocks in projector: 2435Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 518Use submatrix version of eigh solver.(1) Block: 518 / 518 (2) Block: 250 / 518 (2) 241 eigenvectors found. (2) Block: 518 / 518 (2) 263 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 5 eigenvectors found.(1) 509 eigenvectors found.(1) Complementary block size: 8(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 2 / 6 ---Block_size: 510Use submatrix version of eigh solver.(1) Block: 510 / 510 (2) Block: 250 / 510 (2) 242 eigenvectors found. (2) Block: 510 / 510 (2) 252 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found.(1) 502 eigenvectors found.(1) Complementary block size: 8(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 3 / 6 ---Block_size: 510Use submatrix version of eigh solver.(1) Block: 510 / 510 (2) Block: 250 / 510 (2) 242 eigenvectors found. (2) Block: 510 / 510 (2) 252 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found.(1) 502 eigenvectors found.(1) Complementary block size: 8(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 4 / 6 ---Block_size: 299Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 299Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 299Use standard eigh solver.Tree of FC basis block matrices:- (2435, 2395), data: False|-- (299, 294), data: True|-- (299, 294), data: True|-- (299, 294), data: True|-- (510, 502), data: False |-- (510, 502), data: False |-- (510, 8), data: (510, 16) @ (16, 8) |-- (260, 252), data: True |-- (250, 242), data: True|-- (510, 502), data: False |-- (510, 502), data: False |-- (510, 8), data: (510, 16) @ (16, 8) |-- (260, 252), data: True |-- (250, 242), data: True|-- (518, 509), data: False |-- (518, 509), data: False |-- (518, 5), data: (518, 14) @ (14, 5) |-- (268, 263), data: True |-- (250, 241), data: TrueMax 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 20:11:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 20:11:02]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 1]Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: C2/c (15)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.673192531718600 -3.522124714999999 0.000000000000000 b 6.673192531718600 3.522124714999999 0.000000000000000 c -2.699276666141790 0.000000000000000 13.397296372599657Atomic positions (fractional): 1 Cs 0.91863103747695 0.08136896252305 0.75000000000000 132.905 2 Cs 0.08136896252305 0.91863103747695 0.25000000000000 132.905 3 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 4 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 5 I 0.66858420622454 0.47365715405182 0.39549764794746 126.904 6 I 0.47365715405182 0.66858420622454 0.89549764794746 126.904 7 I 0.52634284594818 0.33141579377546 0.10450235205254 126.904 8 I 0.80194978122103 0.62094767731689 0.67200630954890 126.904 9 I 0.19805021877897 0.37905232268311 0.32799369045110 126.904 10 I 0.78188288988077 0.92405730691160 0.46589635052137 126.904 11 I 0.21811711011923 0.07594269308840 0.53410364947863 126.904 12 I 0.33141579377546 0.52634284594818 0.60450235205254 126.904 13 I 0.92405730691160 0.78188288988077 0.96589635052137 126.904 14 I 0.37905232268311 0.19805021877897 0.82799369045110 126.904 15 I 0.62094767731689 0.80194978122103 0.17200630954890 126.904 16 I 0.07594269308840 0.21811711011923 0.03410364947863 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 26.692770126874400 0.000000000000000 0.000000000000000 b 0.000000000000000 14.088498859999998 0.000000000000000 c -2.699276666141790 0.000000000000000 13.397296372599657Atomic positions (fractional): 1 Cs 0.00000000000000 0.04068448126153 0.75000000000000 132.905 > 1 2 Cs 0.50000000000000 0.04068448126153 0.75000000000000 132.905 > 1 3 Cs 0.00000000000000 0.54068448126153 0.75000000000000 132.905 > 1 4 Cs 0.50000000000000 0.54068448126153 0.75000000000000 132.905 > 1 5 Cs 0.00000000000000 0.45931551873847 0.25000000000000 132.905 > 5 6 Cs 0.50000000000000 0.45931551873847 0.25000000000000 132.905 > 5 7 Cs 0.00000000000000 0.95931551873847 0.25000000000000 132.905 > 5 8 Cs 0.50000000000000 0.95931551873847 0.25000000000000 132.905 > 5 9 Cs 0.25000000000000 0.29068448126153 0.75000000000000 132.905 > 1 10 Cs 0.75000000000000 0.29068448126153 0.75000000000000 132.905 > 1 11 Cs 0.25000000000000 0.79068448126153 0.75000000000000 132.905 > 1 12 Cs 0.75000000000000 0.79068448126153 0.75000000000000 132.905 > 1 13 Cs 0.25000000000000 0.20931551873847 0.25000000000000 132.905 > 5 14 Cs 0.75000000000000 0.20931551873847 0.25000000000000 132.905 > 5 15 Cs 0.25000000000000 0.70931551873847 0.25000000000000 132.905 > 5 16 Cs 0.75000000000000 0.70931551873847 0.25000000000000 132.905 > 5 17 Ta 0.12500000000000 0.37500000000000 0.00000000000000 180.948 > 17 18 Ta 0.62500000000000 0.37500000000000 0.00000000000000 180.948 > 17 19 Ta 0.12500000000000 0.87500000000000 0.00000000000000 180.948 > 17 20 Ta 0.62500000000000 0.87500000000000 0.00000000000000 180.948 > 17 21 Ta 0.12500000000000 0.12500000000000 0.50000000000000 180.948 > 21 22 Ta 0.62500000000000 0.12500000000000 0.50000000000000 180.948 > 21 23 Ta 0.12500000000000 0.62500000000000 0.50000000000000 180.948 > 21 24 Ta 0.62500000000000 0.62500000000000 0.50000000000000 180.948 > 21 25 Ta 0.37500000000000 0.12500000000000 0.00000000000000 180.948 > 17 26 Ta 0.87500000000000 0.12500000000000 0.00000000000000 180.948 > 17 27 Ta 0.37500000000000 0.62500000000000 0.00000000000000 180.948 > 17 28 Ta 0.87500000000000 0.62500000000000 0.00000000000000 180.948 > 17 29 Ta 0.37500000000000 0.37500000000000 0.50000000000000 180.948 > 21 30 Ta 0.87500000000000 0.37500000000000 0.50000000000000 180.948 > 21 31 Ta 0.37500000000000 0.87500000000000 0.50000000000000 180.948 > 21 32 Ta 0.87500000000000 0.87500000000000 0.50000000000000 180.948 > 21 33 I 0.03556034006909 0.20126823695682 0.39549764794746 126.904 > 33 34 I 0.53556034006909 0.20126823695682 0.39549764794746 126.904 > 33 35 I 0.03556034006909 0.70126823695682 0.39549764794746 126.904 > 33 36 I 0.53556034006909 0.70126823695682 0.39549764794746 126.904 > 33 37 I 0.03556034006909 0.29873176304318 0.89549764794746 126.904 > 37 38 I 0.53556034006909 0.29873176304318 0.89549764794746 126.904 > 37 39 I 0.03556034006909 0.79873176304318 0.89549764794746 126.904 > 37 40 I 0.53556034006909 0.79873176304318 0.89549764794746 126.904 > 37 41 I 0.21443965993091 0.45126823695682 0.10450235205254 126.904 > 41 42 I 0.71443965993091 0.45126823695682 0.10450235205254 126.904 > 41 43 I 0.21443965993091 0.95126823695682 0.10450235205254 126.904 > 41 44 I 0.71443965993091 0.95126823695682 0.10450235205254 126.904 > 41 45 I 0.10572436463448 0.20474947402397 0.67200630954890 126.904 > 45 46 I 0.60572436463448 0.20474947402397 0.67200630954890 126.904 > 45 47 I 0.10572436463448 0.70474947402397 0.67200630954890 126.904 > 45 48 I 0.60572436463448 0.70474947402397 0.67200630954890 126.904 > 45 49 I 0.14427563536552 0.04525052597603 0.32799369045110 126.904 > 49 50 I 0.64427563536552 0.04525052597603 0.32799369045110 126.904 > 49 51 I 0.14427563536552 0.54525052597603 0.32799369045110 126.904 > 49 52 I 0.64427563536552 0.54525052597603 0.32799369045110 126.904 > 49 53 I 0.17648504919809 0.28554360425771 0.46589635052137 126.904 > 53 54 I 0.67648504919809 0.28554360425771 0.46589635052137 126.904 > 53 55 I 0.17648504919809 0.78554360425771 0.46589635052137 126.904 > 53 56 I 0.67648504919809 0.78554360425771 0.46589635052137 126.904 > 53 57 I 0.07351495080191 0.46445639574229 0.53410364947863 126.904 > 57 58 I 0.57351495080191 0.46445639574229 0.53410364947863 126.904 > 57 59 I 0.07351495080191 0.96445639574229 0.53410364947863 126.904 > 57 60 I 0.57351495080191 0.96445639574229 0.53410364947863 126.904 > 57 61 I 0.21443965993091 0.04873176304318 0.60450235205254 126.904 > 61 62 I 0.71443965993091 0.04873176304318 0.60450235205254 126.904 > 61 63 I 0.21443965993091 0.54873176304318 0.60450235205254 126.904 > 61 64 I 0.71443965993091 0.54873176304318 0.60450235205254 126.904 > 61 65 I 0.17648504919809 0.21445639574229 0.96589635052137 126.904 > 65 66 I 0.67648504919809 0.21445639574229 0.96589635052137 126.904 > 65 67 I 0.17648504919809 0.71445639574229 0.96589635052137 126.904 > 65 68 I 0.67648504919809 0.71445639574229 0.96589635052137 126.904 > 65 69 I 0.14427563536552 0.45474947402397 0.82799369045110 126.904 > 69 70 I 0.64427563536552 0.45474947402397 0.82799369045110 126.904 > 69 71 I 0.14427563536552 0.95474947402397 0.82799369045110 126.904 > 69 72 I 0.64427563536552 0.95474947402397 0.82799369045110 126.904 > 69 73 I 0.10572436463448 0.29525052597603 0.17200630954890 126.904 > 73 74 I 0.60572436463448 0.29525052597603 0.17200630954890 126.904 > 73 75 I 0.10572436463448 0.79525052597603 0.17200630954890 126.904 > 73 76 I 0.60572436463448 0.79525052597603 0.17200630954890 126.904 > 73 77 I 0.07351495080191 0.03554360425771 0.03410364947863 126.904 > 77 78 I 0.57351495080191 0.03554360425771 0.03410364947863 126.904 > 77 79 I 0.07351495080191 0.53554360425771 0.03410364947863 126.904 > 77 80 I 0.57351495080191 0.53554360425771 0.03410364947863 126.904 > 77 81 I 0.28556034006909 0.45126823695682 0.39549764794746 126.904 > 33 82 I 0.78556034006909 0.45126823695682 0.39549764794746 126.904 > 33 83 I 0.28556034006909 0.95126823695682 0.39549764794746 126.904 > 33 84 I 0.78556034006909 0.95126823695682 0.39549764794746 126.904 > 33 85 I 0.28556034006909 0.04873176304318 0.89549764794746 126.904 > 37 86 I 0.78556034006909 0.04873176304318 0.89549764794746 126.904 > 37 87 I 0.28556034006909 0.54873176304318 0.89549764794746 126.904 > 37 88 I 0.78556034006909 0.54873176304318 0.89549764794746 126.904 > 37 89 I 0.46443965993091 0.20126823695682 0.10450235205254 126.904 > 41 90 I 0.96443965993091 0.20126823695682 0.10450235205254 126.904 > 41 91 I 0.46443965993091 0.70126823695682 0.10450235205254 126.904 > 41 92 I 0.96443965993091 0.70126823695682 0.10450235205254 126.904 > 41 93 I 0.35572436463448 0.45474947402397 0.67200630954890 126.904 > 45 94 I 0.85572436463448 0.45474947402397 0.67200630954890 126.904 > 45 95 I 0.35572436463448 0.95474947402397 0.67200630954890 126.904 > 45 96 I 0.85572436463448 0.95474947402397 0.67200630954890 126.904 > 45 97 I 0.39427563536552 0.29525052597603 0.32799369045110 126.904 > 49 98 I 0.89427563536552 0.29525052597603 0.32799369045110 126.904 > 49 99 I 0.39427563536552 0.79525052597603 0.32799369045110 126.904 > 49 100 I 0.89427563536552 0.79525052597603 0.32799369045110 126.904 > 49 101 I 0.42648504919809 0.03554360425771 0.46589635052137 126.904 > 53 102 I 0.92648504919809 0.03554360425771 0.46589635052137 126.904 > 53 103 I 0.42648504919809 0.53554360425771 0.46589635052137 126.904 > 53 104 I 0.92648504919809 0.53554360425771 0.46589635052137 126.904 > 53 105 I 0.32351495080191 0.21445639574229 0.53410364947863 126.904 > 57 106 I 0.82351495080191 0.21445639574229 0.53410364947863 126.904 > 57 107 I 0.32351495080191 0.71445639574229 0.53410364947863 126.904 > 57 108 I 0.82351495080191 0.71445639574229 0.53410364947863 126.904 > 57 109 I 0.46443965993091 0.29873176304318 0.60450235205254 126.904 > 61 110 I 0.96443965993091 0.29873176304318 0.60450235205254 126.904 > 61 111 I 0.46443965993091 0.79873176304318 0.60450235205254 126.904 > 61 112 I 0.96443965993091 0.79873176304318 0.60450235205254 126.904 > 61 113 I 0.42648504919809 0.46445639574229 0.96589635052137 126.904 > 65 114 I 0.92648504919809 0.46445639574229 0.96589635052137 126.904 > 65 115 I 0.42648504919809 0.96445639574229 0.96589635052137 126.904 > 65 116 I 0.92648504919809 0.96445639574229 0.96589635052137 126.904 > 65 117 I 0.39427563536552 0.20474947402397 0.82799369045110 126.904 > 69 118 I 0.89427563536552 0.20474947402397 0.82799369045110 126.904 > 69 119 I 0.39427563536552 0.70474947402397 0.82799369045110 126.904 > 69 120 I 0.89427563536552 0.70474947402397 0.82799369045110 126.904 > 69 121 I 0.35572436463448 0.04525052597603 0.17200630954890 126.904 > 73 122 I 0.85572436463448 0.04525052597603 0.17200630954890 126.904 > 73 123 I 0.35572436463448 0.54525052597603 0.17200630954890 126.904 > 73 124 I 0.85572436463448 0.54525052597603 0.17200630954890 126.904 > 73 125 I 0.32351495080191 0.28554360425771 0.03410364947863 126.904 > 77 126 I 0.82351495080191 0.28554360425771 0.03410364947863 126.904 > 77 127 I 0.32351495080191 0.78554360425771 0.03410364947863 126.904 > 77 128 I 0.82351495080191 0.78554360425771 0.03410364947863 126.904 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.8880269 0.0000000 -0.1897479 0.0000000 8.3819911 0.0000000 -0.1897506 0.0000000 6.9610458-------------------------- Born effective charges -------------------------- 1 Cs 1.5669211 0.0000000 0.1776421 -0.0000000 1.2965262 0.0000000 0.0198299 -0.0000000 1.6628012 2 Cs 1.5669211 0.0000000 0.1776421 -0.0000000 1.2965262 0.0000000 0.0198299 -0.0000000 1.6628012 3 Ta 8.7978944 -0.2380133 0.0923890 -0.3959115 8.5876355 -0.1033508 -0.3267993 -0.1292722 7.0194413 4 Ta 8.7978944 0.2380133 0.0923890 0.3959115 8.5876355 0.1033508 -0.3267993 0.1292722 7.0194413 5 I -2.4191278 0.7307359 -1.2629708 0.7185397 -1.3743055 0.5808544 -0.8570893 0.4461790 -1.2007543 6 I -2.4191278 -0.7307359 -1.2629708 -0.7185397 -1.3743055 -0.5808544 -0.8570893 -0.4461790 -1.2007543 7 I -2.4191278 -0.7307359 -1.2629708 -0.7185397 -1.3743055 -0.5808544 -0.8570893 -0.4461790 -1.2007543 8 I -1.2370842 0.3326903 0.8579620 0.2760339 -1.1152154 -0.9471297 0.6800554 -0.6412034 -2.3063715 9 I -1.2370842 0.3326903 0.8579620 0.2760339 -1.1152154 -0.9471297 0.6800554 -0.6412034 -2.3063715 10 I -1.5261958 -1.3339724 0.2699932 -1.3988811 -2.4525601 0.3004863 0.3305187 0.2425906 -0.8339955 11 I -1.5261958 -1.3339724 0.2699932 -1.3988811 -2.4525601 0.3004863 0.3305187 0.2425906 -0.8339955 12 I -2.4191278 0.7307359 -1.2629708 0.7185397 -1.3743055 0.5808544 -0.8570893 0.4461790 -1.2007543 13 I -1.5261958 1.3339724 0.2699932 1.3988811 -2.4525601 -0.3004863 0.3305187 -0.2425906 -0.8339955 14 I -1.2370842 -0.3326903 0.8579620 -0.2760339 -1.1152154 0.9471297 0.6800554 0.6412034 -2.3063715 15 I -1.2370842 -0.3326903 0.8579620 -0.2760339 -1.1152154 0.9471297 0.6800554 0.6412034 -2.3063715 16 I -1.5261958 1.3339724 0.2699932 1.3988811 -2.4525601 -0.3004863 0.3305187 -0.2425906 -0.8339955----------------------------------------------------------------------------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] [-0.0020 0.0000 0.0098] [ 0.0020 0.0000 -0.0098]Computing fc3[ 17, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0020 0.0000 0.0098] [ 0.0020 0.0000 -0.0098]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0020 0.0000 0.0098] [ 0.0020 0.0000 -0.0098]Computing fc3[ 45, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0020 0.0000 0.0098] [ 0.0020 0.0000 -0.0098]Computing fc3[ 53, 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] [-0.0020 0.0000 0.0098] [ 0.0020 0.0000 -0.0098]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000144 (yyy) -0.00000144 (yyy) -0.00000144 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000004 (yz) -0.00000004 (yz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency 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 20:11:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 20:11:29]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 1]Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: C2/c (15)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.673192531718600 -3.522124714999999 0.000000000000000 b 6.673192531718600 3.522124714999999 0.000000000000000 c -2.699276666141790 0.000000000000000 13.397296372599657Atomic positions (fractional): 1 Cs 0.91863103747695 0.08136896252305 0.75000000000000 132.905 2 Cs 0.08136896252305 0.91863103747695 0.25000000000000 132.905 3 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 4 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 5 I 0.66858420622454 0.47365715405182 0.39549764794746 126.904 6 I 0.47365715405182 0.66858420622454 0.89549764794746 126.904 7 I 0.52634284594818 0.33141579377546 0.10450235205254 126.904 8 I 0.80194978122103 0.62094767731689 0.67200630954890 126.904 9 I 0.19805021877897 0.37905232268311 0.32799369045110 126.904 10 I 0.78188288988077 0.92405730691160 0.46589635052137 126.904 11 I 0.21811711011923 0.07594269308840 0.53410364947863 126.904 12 I 0.33141579377546 0.52634284594818 0.60450235205254 126.904 13 I 0.92405730691160 0.78188288988077 0.96589635052137 126.904 14 I 0.37905232268311 0.19805021877897 0.82799369045110 126.904 15 I 0.62094767731689 0.80194978122103 0.17200630954890 126.904 16 I 0.07594269308840 0.21811711011923 0.03410364947863 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 26.692770126874400 0.000000000000000 0.000000000000000 b 0.000000000000000 14.088498859999998 0.000000000000000 c -2.699276666141790 0.000000000000000 13.397296372599657Atomic positions (fractional): 1 Cs 0.00000000000000 0.04068448126153 0.75000000000000 132.905 > 1 2 Cs 0.50000000000000 0.04068448126153 0.75000000000000 132.905 > 1 3 Cs 0.00000000000000 0.54068448126153 0.75000000000000 132.905 > 1 4 Cs 0.50000000000000 0.54068448126153 0.75000000000000 132.905 > 1 5 Cs 0.00000000000000 0.45931551873847 0.25000000000000 132.905 > 5 6 Cs 0.50000000000000 0.45931551873847 0.25000000000000 132.905 > 5 7 Cs 0.00000000000000 0.95931551873847 0.25000000000000 132.905 > 5 8 Cs 0.50000000000000 0.95931551873847 0.25000000000000 132.905 > 5 9 Cs 0.25000000000000 0.29068448126153 0.75000000000000 132.905 > 1 10 Cs 0.75000000000000 0.29068448126153 0.75000000000000 132.905 > 1 11 Cs 0.25000000000000 0.79068448126153 0.75000000000000 132.905 > 1 12 Cs 0.75000000000000 0.79068448126153 0.75000000000000 132.905 > 1 13 Cs 0.25000000000000 0.20931551873847 0.25000000000000 132.905 > 5 14 Cs 0.75000000000000 0.20931551873847 0.25000000000000 132.905 > 5 15 Cs 0.25000000000000 0.70931551873847 0.25000000000000 132.905 > 5 16 Cs 0.75000000000000 0.70931551873847 0.25000000000000 132.905 > 5 17 Ta 0.12500000000000 0.37500000000000 0.00000000000000 180.948 > 17 18 Ta 0.62500000000000 0.37500000000000 0.00000000000000 180.948 > 17 19 Ta 0.12500000000000 0.87500000000000 0.00000000000000 180.948 > 17 20 Ta 0.62500000000000 0.87500000000000 0.00000000000000 180.948 > 17 21 Ta 0.12500000000000 0.12500000000000 0.50000000000000 180.948 > 21 22 Ta 0.62500000000000 0.12500000000000 0.50000000000000 180.948 > 21 23 Ta 0.12500000000000 0.62500000000000 0.50000000000000 180.948 > 21 24 Ta 0.62500000000000 0.62500000000000 0.50000000000000 180.948 > 21 25 Ta 0.37500000000000 0.12500000000000 0.00000000000000 180.948 > 17 26 Ta 0.87500000000000 0.12500000000000 0.00000000000000 180.948 > 17 27 Ta 0.37500000000000 0.62500000000000 0.00000000000000 180.948 > 17 28 Ta 0.87500000000000 0.62500000000000 0.00000000000000 180.948 > 17 29 Ta 0.37500000000000 0.37500000000000 0.50000000000000 180.948 > 21 30 Ta 0.87500000000000 0.37500000000000 0.50000000000000 180.948 > 21 31 Ta 0.37500000000000 0.87500000000000 0.50000000000000 180.948 > 21 32 Ta 0.87500000000000 0.87500000000000 0.50000000000000 180.948 > 21 33 I 0.03556034006909 0.20126823695682 0.39549764794746 126.904 > 33 34 I 0.53556034006909 0.20126823695682 0.39549764794746 126.904 > 33 35 I 0.03556034006909 0.70126823695682 0.39549764794746 126.904 > 33 36 I 0.53556034006909 0.70126823695682 0.39549764794746 126.904 > 33 37 I 0.03556034006909 0.29873176304318 0.89549764794746 126.904 > 37 38 I 0.53556034006909 0.29873176304318 0.89549764794746 126.904 > 37 39 I 0.03556034006909 0.79873176304318 0.89549764794746 126.904 > 37 40 I 0.53556034006909 0.79873176304318 0.89549764794746 126.904 > 37 41 I 0.21443965993091 0.45126823695682 0.10450235205254 126.904 > 41 42 I 0.71443965993091 0.45126823695682 0.10450235205254 126.904 > 41 43 I 0.21443965993091 0.95126823695682 0.10450235205254 126.904 > 41 44 I 0.71443965993091 0.95126823695682 0.10450235205254 126.904 > 41 45 I 0.10572436463448 0.20474947402397 0.67200630954890 126.904 > 45 46 I 0.60572436463448 0.20474947402397 0.67200630954890 126.904 > 45 47 I 0.10572436463448 0.70474947402397 0.67200630954890 126.904 > 45 48 I 0.60572436463448 0.70474947402397 0.67200630954890 126.904 > 45 49 I 0.14427563536552 0.04525052597603 0.32799369045110 126.904 > 49 50 I 0.64427563536552 0.04525052597603 0.32799369045110 126.904 > 49 51 I 0.14427563536552 0.54525052597603 0.32799369045110 126.904 > 49 52 I 0.64427563536552 0.54525052597603 0.32799369045110 126.904 > 49 53 I 0.17648504919809 0.28554360425771 0.46589635052137 126.904 > 53 54 I 0.67648504919809 0.28554360425771 0.46589635052137 126.904 > 53 55 I 0.17648504919809 0.78554360425771 0.46589635052137 126.904 > 53 56 I 0.67648504919809 0.78554360425771 0.46589635052137 126.904 > 53 57 I 0.07351495080191 0.46445639574229 0.53410364947863 126.904 > 57 58 I 0.57351495080191 0.46445639574229 0.53410364947863 126.904 > 57 59 I 0.07351495080191 0.96445639574229 0.53410364947863 126.904 > 57 60 I 0.57351495080191 0.96445639574229 0.53410364947863 126.904 > 57 61 I 0.21443965993091 0.04873176304318 0.60450235205254 126.904 > 61 62 I 0.71443965993091 0.04873176304318 0.60450235205254 126.904 > 61 63 I 0.21443965993091 0.54873176304318 0.60450235205254 126.904 > 61 64 I 0.71443965993091 0.54873176304318 0.60450235205254 126.904 > 61 65 I 0.17648504919809 0.21445639574229 0.96589635052137 126.904 > 65 66 I 0.67648504919809 0.21445639574229 0.96589635052137 126.904 > 65 67 I 0.17648504919809 0.71445639574229 0.96589635052137 126.904 > 65 68 I 0.67648504919809 0.71445639574229 0.96589635052137 126.904 > 65 69 I 0.14427563536552 0.45474947402397 0.82799369045110 126.904 > 69 70 I 0.64427563536552 0.45474947402397 0.82799369045110 126.904 > 69 71 I 0.14427563536552 0.95474947402397 0.82799369045110 126.904 > 69 72 I 0.64427563536552 0.95474947402397 0.82799369045110 126.904 > 69 73 I 0.10572436463448 0.29525052597603 0.17200630954890 126.904 > 73 74 I 0.60572436463448 0.29525052597603 0.17200630954890 126.904 > 73 75 I 0.10572436463448 0.79525052597603 0.17200630954890 126.904 > 73 76 I 0.60572436463448 0.79525052597603 0.17200630954890 126.904 > 73 77 I 0.07351495080191 0.03554360425771 0.03410364947863 126.904 > 77 78 I 0.57351495080191 0.03554360425771 0.03410364947863 126.904 > 77 79 I 0.07351495080191 0.53554360425771 0.03410364947863 126.904 > 77 80 I 0.57351495080191 0.53554360425771 0.03410364947863 126.904 > 77 81 I 0.28556034006909 0.45126823695682 0.39549764794746 126.904 > 33 82 I 0.78556034006909 0.45126823695682 0.39549764794746 126.904 > 33 83 I 0.28556034006909 0.95126823695682 0.39549764794746 126.904 > 33 84 I 0.78556034006909 0.95126823695682 0.39549764794746 126.904 > 33 85 I 0.28556034006909 0.04873176304318 0.89549764794746 126.904 > 37 86 I 0.78556034006909 0.04873176304318 0.89549764794746 126.904 > 37 87 I 0.28556034006909 0.54873176304318 0.89549764794746 126.904 > 37 88 I 0.78556034006909 0.54873176304318 0.89549764794746 126.904 > 37 89 I 0.46443965993091 0.20126823695682 0.10450235205254 126.904 > 41 90 I 0.96443965993091 0.20126823695682 0.10450235205254 126.904 > 41 91 I 0.46443965993091 0.70126823695682 0.10450235205254 126.904 > 41 92 I 0.96443965993091 0.70126823695682 0.10450235205254 126.904 > 41 93 I 0.35572436463448 0.45474947402397 0.67200630954890 126.904 > 45 94 I 0.85572436463448 0.45474947402397 0.67200630954890 126.904 > 45 95 I 0.35572436463448 0.95474947402397 0.67200630954890 126.904 > 45 96 I 0.85572436463448 0.95474947402397 0.67200630954890 126.904 > 45 97 I 0.39427563536552 0.29525052597603 0.32799369045110 126.904 > 49 98 I 0.89427563536552 0.29525052597603 0.32799369045110 126.904 > 49 99 I 0.39427563536552 0.79525052597603 0.32799369045110 126.904 > 49 100 I 0.89427563536552 0.79525052597603 0.32799369045110 126.904 > 49 101 I 0.42648504919809 0.03554360425771 0.46589635052137 126.904 > 53 102 I 0.92648504919809 0.03554360425771 0.46589635052137 126.904 > 53 103 I 0.42648504919809 0.53554360425771 0.46589635052137 126.904 > 53 104 I 0.92648504919809 0.53554360425771 0.46589635052137 126.904 > 53 105 I 0.32351495080191 0.21445639574229 0.53410364947863 126.904 > 57 106 I 0.82351495080191 0.21445639574229 0.53410364947863 126.904 > 57 107 I 0.32351495080191 0.71445639574229 0.53410364947863 126.904 > 57 108 I 0.82351495080191 0.71445639574229 0.53410364947863 126.904 > 57 109 I 0.46443965993091 0.29873176304318 0.60450235205254 126.904 > 61 110 I 0.96443965993091 0.29873176304318 0.60450235205254 126.904 > 61 111 I 0.46443965993091 0.79873176304318 0.60450235205254 126.904 > 61 112 I 0.96443965993091 0.79873176304318 0.60450235205254 126.904 > 61 113 I 0.42648504919809 0.46445639574229 0.96589635052137 126.904 > 65 114 I 0.92648504919809 0.46445639574229 0.96589635052137 126.904 > 65 115 I 0.42648504919809 0.96445639574229 0.96589635052137 126.904 > 65 116 I 0.92648504919809 0.96445639574229 0.96589635052137 126.904 > 65 117 I 0.39427563536552 0.20474947402397 0.82799369045110 126.904 > 69 118 I 0.89427563536552 0.20474947402397 0.82799369045110 126.904 > 69 119 I 0.39427563536552 0.70474947402397 0.82799369045110 126.904 > 69 120 I 0.89427563536552 0.70474947402397 0.82799369045110 126.904 > 69 121 I 0.35572436463448 0.04525052597603 0.17200630954890 126.904 > 73 122 I 0.85572436463448 0.04525052597603 0.17200630954890 126.904 > 73 123 I 0.35572436463448 0.54525052597603 0.17200630954890 126.904 > 73 124 I 0.85572436463448 0.54525052597603 0.17200630954890 126.904 > 73 125 I 0.32351495080191 0.28554360425771 0.03410364947863 126.904 > 77 126 I 0.82351495080191 0.28554360425771 0.03410364947863 126.904 > 77 127 I 0.32351495080191 0.78554360425771 0.03410364947863 126.904 > 77 128 I 0.82351495080191 0.78554360425771 0.03410364947863 126.904 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 8.8880269 0.0000000 -0.1897479 0.0000000 8.3819911 0.0000000 -0.1897506 0.0000000 6.9610458-------------------------- Born effective charges -------------------------- 1 Cs 1.5669211 0.0000000 0.1776421 -0.0000000 1.2965262 0.0000000 0.0198299 -0.0000000 1.6628012 2 Cs 1.5669211 0.0000000 0.1776421 -0.0000000 1.2965262 0.0000000 0.0198299 -0.0000000 1.6628012 3 Ta 8.7978944 -0.2380133 0.0923890 -0.3959115 8.5876355 -0.1033508 -0.3267993 -0.1292722 7.0194413 4 Ta 8.7978944 0.2380133 0.0923890 0.3959115 8.5876355 0.1033508 -0.3267993 0.1292722 7.0194413 5 I -2.4191278 0.7307359 -1.2629708 0.7185397 -1.3743055 0.5808544 -0.8570893 0.4461790 -1.2007543 6 I -2.4191278 -0.7307359 -1.2629708 -0.7185397 -1.3743055 -0.5808544 -0.8570893 -0.4461790 -1.2007543 7 I -2.4191278 -0.7307359 -1.2629708 -0.7185397 -1.3743055 -0.5808544 -0.8570893 -0.4461790 -1.2007543 8 I -1.2370842 0.3326903 0.8579620 0.2760339 -1.1152154 -0.9471297 0.6800554 -0.6412034 -2.3063715 9 I -1.2370842 0.3326903 0.8579620 0.2760339 -1.1152154 -0.9471297 0.6800554 -0.6412034 -2.3063715 10 I -1.5261958 -1.3339724 0.2699932 -1.3988811 -2.4525601 0.3004863 0.3305187 0.2425906 -0.8339955 11 I -1.5261958 -1.3339724 0.2699932 -1.3988811 -2.4525601 0.3004863 0.3305187 0.2425906 -0.8339955 12 I -2.4191278 0.7307359 -1.2629708 0.7185397 -1.3743055 0.5808544 -0.8570893 0.4461790 -1.2007543 13 I -1.5261958 1.3339724 0.2699932 1.3988811 -2.4525601 -0.3004863 0.3305187 -0.2425906 -0.8339955 14 I -1.2370842 -0.3326903 0.8579620 -0.2760339 -1.1152154 0.9471297 0.6800554 0.6412034 -2.3063715 15 I -1.2370842 -0.3326903 0.8579620 -0.2760339 -1.1152154 0.9471297 0.6800554 0.6412034 -2.3063715 16 I -1.5261958 1.3339724 0.2699932 1.3988811 -2.4525601 -0.3004863 0.3305187 -0.2425906 -0.8339955----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000144 (yyy) -0.00000144 (yyy) -0.00000144 (yyy)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 8 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: 0.48, Number of G-points: 309, Lambda: 0.14Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/78) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 0.528 ( 0.000 0.000 0.000) 0.000 0.555 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.864 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.259 ( 0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.306 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 0.000 0.000) 0.000 1.422 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 2.174 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 4.160 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 4.475 ( 0.000 0.000 0.000) 0.000 4.714 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/78) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.177 ( 3.785 -8.491 -1.044) 9.355 0.261 ( 10.758 -7.717 0.429) 13.247 0.319 ( 6.331 -13.976 1.648) 15.431 0.570 ( 2.075 -2.394 -0.115) 3.170 0.606 ( 4.957 -2.998 -0.856) 5.856 0.750 ( 0.480 0.146 0.380) 0.630 0.848 ( -2.957 -0.606 2.028) 3.637 0.944 ( 0.286 1.035 -1.209) 1.617 0.997 ( 4.297 -1.480 0.416) 4.564 1.083 ( -2.579 0.349 -0.848) 2.737 1.128 ( -0.585 0.784 -1.852) 2.095 1.149 ( 0.619 0.947 1.913) 2.223 1.170 ( -0.235 1.769 -0.430) 1.835 1.200 ( -0.286 1.582 0.618) 1.722 1.220 ( 1.659 -0.402 0.708) 1.848 1.273 ( -2.107 -1.015 0.025) 2.339 1.296 ( 0.940 -0.864 -0.432) 1.348 1.314 ( 0.208 0.423 -1.153) 1.245 1.384 ( 1.094 -0.443 1.446) 1.866 1.386 ( 0.780 1.654 -0.114) 1.832 1.443 ( -0.039 -1.246 -0.255) 1.272 1.551 ( 0.756 -2.734 0.155) 2.841 1.598 ( 1.535 2.651 0.559) 3.114 1.680 ( -0.291 -0.159 0.403) 0.522 2.177 ( 0.021 -0.130 -0.267) 0.298 2.265 ( 1.696 0.022 -0.839) 1.892 2.347 ( -0.699 0.135 -0.822) 1.087 2.357 ( 0.584 0.868 1.846) 2.122 2.405 ( 0.254 1.454 -0.769) 1.665 2.452 ( -0.044 -0.294 0.141) 0.329 2.480 ( 0.260 -0.688 0.004) 0.736 2.511 ( -2.062 1.243 -1.445) 2.807 2.563 ( 0.758 -0.051 0.803) 1.105 2.566 ( -0.579 -0.897 1.016) 1.474 2.608 ( -0.772 -0.160 -0.114) 0.797 2.638 ( -0.497 1.168 -0.030) 1.269 3.490 ( 1.158 0.058 1.782) 2.126 3.606 ( -2.204 0.273 -1.996) 2.986 3.639 ( -0.453 1.230 -1.519) 2.006 3.649 ( 0.228 0.991 0.730) 1.252 4.214 ( 4.987 0.223 2.701) 5.676 4.391 ( 0.316 -2.932 -0.945) 3.097 4.474 ( 0.226 -1.824 -0.101) 1.840 4.532 ( 7.905 -9.852 -0.466) 12.640 4.719 ( -0.532 -0.932 0.379) 1.138 4.741 ( -0.652 0.388 -0.193) 0.783 5.163 ( -1.260 4.964 0.553) 5.151 5.241 ( -0.378 -1.656 -2.195) 2.776======================= Grid point 2 (3/78) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.368 ( 5.578 -7.964 -0.248) 9.726 0.464 ( 6.375 -5.946 0.705) 8.747 0.609 ( 7.062 -10.731 -1.071) 12.891 0.678 ( 5.020 -5.858 -0.843) 7.761 0.707 ( 4.845 -3.006 -1.363) 5.862 0.766 ( 1.280 -1.117 1.228) 2.097 0.844 ( -2.853 -1.216 1.645) 3.511 0.915 ( -0.098 1.809 -0.105) 1.814 1.050 ( -3.295 0.685 0.360) 3.385 1.057 ( 3.002 -0.374 1.329) 3.304 1.102 ( -1.019 1.376 -1.403) 2.213 1.121 ( -0.859 1.246 -0.331) 1.549 1.146 ( 0.227 0.678 0.087) 0.721 1.177 ( 0.364 0.657 -0.706) 1.031 1.229 ( -2.148 -0.242 2.105) 3.017 1.254 ( -1.342 -0.117 -1.233) 1.826 1.293 ( 0.714 2.195 0.776) 2.435 1.310 ( 2.545 1.369 -2.613) 3.896 1.355 ( -0.312 -0.377 -1.277) 1.368 1.446 ( -0.493 -1.710 0.098) 1.782 1.472 ( -0.326 -2.786 -0.052) 2.805 1.542 ( 2.601 4.082 1.524) 5.075 1.632 ( 1.979 -3.198 1.031) 3.899 1.695 ( 0.888 -1.705 0.038) 1.923 2.181 ( -0.356 -0.702 -0.393) 0.880 2.267 ( -0.180 0.377 -0.676) 0.795 2.332 ( 0.566 1.205 0.749) 1.527 2.343 ( -0.433 0.493 0.182) 0.681 2.391 ( -0.212 0.469 -0.677) 0.850 2.448 ( -0.013 0.684 0.026) 0.685 2.468 ( -0.232 1.808 -0.068) 1.825 2.503 ( 0.487 -0.900 -0.088) 1.027 2.555 ( -0.932 0.912 -0.013) 1.304 2.567 ( -1.609 0.346 0.510) 1.723 2.595 ( -1.250 0.943 -0.211) 1.580 2.605 ( -0.720 1.032 0.276) 1.288 3.503 ( 1.577 0.345 1.946) 2.529 3.576 ( -1.556 0.333 -2.205) 2.719 3.630 ( 0.863 -0.361 -1.504) 1.771 3.643 ( 0.245 0.249 0.953) 1.015 4.257 ( 2.234 -0.467 3.344) 4.048 4.445 ( -0.387 -2.688 -2.116) 3.443 4.503 ( -0.738 -2.757 -0.123) 2.857 4.689 ( 0.353 -0.969 0.281) 1.069 4.713 ( -1.017 0.514 -0.285) 1.175 4.866 ( 7.168 -10.177 0.086) 12.449 5.022 ( -2.444 7.889 1.462) 8.387 5.266 ( 0.078 -0.789 -1.999) 2.150======================= Grid point 3 (4/78) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.552 ( 5.669 -6.319 0.916) 8.539 0.596 ( 3.578 -3.619 0.459) 5.110 0.751 ( 1.710 -0.785 -1.990) 2.739 0.779 ( -0.639 -2.052 -4.619) 5.095 0.804 ( 1.706 -2.108 -0.733) 2.809 0.843 ( 0.750 -2.133 2.855) 3.642 0.855 ( 3.708 -2.985 1.260) 4.924 0.915 ( 2.211 -1.993 1.485) 3.327 0.994 ( -2.966 1.711 1.006) 3.569 1.017 ( -2.060 3.491 -0.407) 4.074 1.098 ( -0.964 -1.085 0.273) 1.476 1.116 ( 0.096 -0.495 0.085) 0.511 1.146 ( 1.707 0.607 0.023) 1.812 1.171 ( 0.310 0.625 -0.178) 0.720 1.219 ( -0.034 -0.350 -0.361) 0.504 1.242 ( 0.071 0.754 1.354) 1.552 1.269 ( -1.401 -0.110 0.090) 1.408 1.302 ( 1.059 1.133 -2.162) 2.660 1.363 ( 0.569 -0.007 -1.099) 1.238 1.438 ( -1.941 -0.106 -1.528) 2.473 1.470 ( 0.845 1.789 0.756) 2.118 1.566 ( 1.440 -2.067 0.618) 2.594 1.671 ( 0.178 -0.439 1.932) 1.989 1.768 ( 2.191 -3.325 -0.471) 4.009 2.195 ( 0.125 -0.969 0.216) 1.001 2.257 ( -0.013 0.547 -0.169) 0.573 2.326 ( 0.485 -0.705 0.194) 0.878 2.344 ( 0.841 -0.233 -0.096) 0.878 2.380 ( -0.775 -0.095 -0.491) 0.923 2.432 ( 0.827 2.248 0.701) 2.496 2.434 ( -1.084 0.416 -0.512) 1.269 2.506 ( -3.460 2.837 0.012) 4.475 2.513 ( 0.542 0.620 0.237) 0.857 2.527 ( -1.626 0.637 0.014) 1.746 2.573 ( -0.893 0.179 -0.108) 0.918 2.589 ( -0.478 0.543 -0.046) 0.725 3.513 ( 0.917 0.217 0.662) 1.151 3.563 ( -0.292 -0.132 -0.865) 0.923 3.642 ( 0.544 -0.088 0.216) 0.592 3.652 ( 0.896 -0.384 -0.416) 1.060 4.286 ( 1.313 -0.356 2.918) 3.219 4.461 ( -1.749 -0.941 -2.221) 2.980 4.563 ( 0.242 -4.145 0.305) 4.163 4.691 ( -0.876 0.194 -0.082) 0.901 4.697 ( -0.484 0.071 0.065) 0.494 4.861 ( -2.200 7.046 -0.681) 7.413 5.071 ( 3.658 -5.984 1.875) 7.260 5.252 ( -1.486 1.027 -1.730) 2.501======================= Grid point 4 (5/78) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.646 ( 0.000 -0.000 0.000) 0.000 0.695 ( 0.000 -0.000 0.000) 0.000 0.703 ( -0.000 0.000 -0.000) 0.000 0.765 ( 0.000 -0.000 0.000) 0.000 0.838 ( 0.000 -0.000 0.000) 0.000 0.900 ( 0.000 -0.000 -0.000) 0.000 0.915 ( 0.000 -0.000 0.000) 0.000 0.922 ( -0.000 0.000 0.000) 0.000 0.930 ( 0.000 -0.000 0.000) 0.000 1.001 ( 0.000 -0.000 -0.000) 0.000 1.104 ( 0.000 -0.000 -0.000) 0.000 1.119 ( 0.000 -0.000 0.000) 0.000 1.153 ( -0.000 -0.000 -0.000) 0.000 1.165 ( 0.000 -0.000 0.000) 0.000 1.230 ( 0.000 -0.000 0.000) 0.000 1.246 ( -0.000 -0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 -0.000 0.000) 0.000 1.364 ( 0.000 -0.000 0.000) 0.000 1.428 ( 0.000 -0.000 0.000) 0.000 1.459 ( -0.000 -0.000 0.000) 0.000 1.593 ( 0.000 -0.000 0.000) 0.000 1.677 ( 0.000 -0.000 0.000) 0.000 1.810 ( 0.000 -0.000 0.000) 0.000 2.209 ( 0.000 -0.000 0.000) 0.000 2.249 ( 0.000 -0.000 0.000) 0.000 2.336 ( 0.000 -0.000 0.000) 0.000 2.378 ( 0.000 -0.000 0.000) 0.000 2.395 ( -0.000 0.000 0.000) 0.000 2.395 ( 0.000 -0.000 -0.000) 0.000 2.429 ( 0.000 -0.000 0.000) 0.000 2.432 ( -0.000 0.000 0.000) 0.000 2.501 ( 0.000 -0.000 0.000) 0.000 2.520 ( 0.000 -0.000 0.000) 0.000 2.567 ( -0.000 -0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 3.515 ( -0.000 -0.000 0.000) 0.000 3.564 ( 0.000 -0.000 0.000) 0.000 3.646 ( 0.000 -0.000 0.000) 0.000 3.660 ( 0.000 -0.000 0.000) 0.000 4.300 ( -0.000 -0.000 -0.000) 0.000 4.454 ( 0.000 -0.000 0.000) 0.000 4.627 ( 0.000 -0.000 0.000) 0.000 4.675 ( -0.000 0.000 -0.000) 0.000 4.698 ( 0.000 -0.000 0.000) 0.000 4.766 ( 0.000 -0.000 0.000) 0.000 5.153 ( 0.000 -0.000 0.000) 0.000 5.219 ( 0.000 -0.000 0.000) 0.000======================= Grid point 10 (6/78) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.139 ( 10.004 0.000 -1.539) 10.121 0.237 ( 10.508 0.000 3.143) 10.968 0.377 ( 19.206 0.000 1.068) 19.236 0.582 ( 1.879 0.000 -1.773) 2.583 0.628 ( 8.476 0.000 -0.198) 8.478 0.761 ( 0.867 0.000 0.372) 0.944 0.810 ( -3.532 -0.000 2.728) 4.462 0.985 ( 2.226 0.000 1.114) 2.489 0.999 ( 1.965 0.000 -1.633) 2.555 1.065 ( -0.771 -0.000 -0.921) 1.201 1.115 ( -2.269 -0.000 -2.421) 3.318 1.171 ( -1.776 -0.000 -1.151) 2.117 1.189 ( -1.589 -0.000 -0.252) 1.609 1.195 ( 1.505 0.000 3.984) 4.259 1.218 ( -3.494 -0.000 -1.102) 3.664 1.274 ( -3.669 -0.000 2.660) 4.532 1.311 ( 1.308 0.000 -4.997) 5.166 1.328 ( 6.194 0.000 0.664) 6.230 1.388 ( 0.960 0.000 2.392) 2.578 1.424 ( -1.117 -0.000 1.654) 1.996 1.424 ( 0.380 0.000 -1.214) 1.272 1.536 ( 2.646 0.000 -0.303) 2.663 1.637 ( 1.797 0.000 1.434) 2.298 1.679 ( -0.262 -0.000 0.475) 0.542 2.182 ( 0.214 0.000 -0.408) 0.460 2.280 ( 0.839 0.000 0.117) 0.847 2.348 ( 0.782 0.000 -0.453) 0.904 2.377 ( -0.299 -0.000 3.010) 3.025 2.417 ( -0.258 -0.000 -1.005) 1.037 2.453 ( 0.305 0.000 -0.019) 0.306 2.464 ( -0.597 -0.000 0.698) 0.919 2.516 ( -0.665 -0.000 -0.455) 0.806 2.544 ( -0.518 -0.000 -0.844) 0.990 2.556 ( 0.699 0.000 0.459) 0.836 2.602 ( -0.713 -0.000 -0.032) 0.714 2.641 ( -1.017 -0.000 0.084) 1.021 3.505 ( 1.649 0.000 2.849) 3.292 3.599 ( -2.031 -0.000 -0.896) 2.220 3.636 ( -1.158 -0.000 -0.217) 1.178 3.643 ( -2.261 -0.000 0.422) 2.300 4.326 ( 5.569 0.000 -1.429) 5.749 4.423 ( 6.330 0.000 2.377) 6.761 4.460 ( -0.258 -0.000 -2.622) 2.635 4.517 ( 14.038 0.000 -2.668) 14.290 4.711 ( -0.188 -0.000 0.507) 0.541 4.728 ( -1.971 -0.000 -0.588) 2.057 5.178 ( 3.180 0.000 -3.298) 4.581 5.199 ( -3.904 -0.000 2.023) 4.397======================= Grid point 11 (7/78) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.301 ( 9.883 -6.079 -1.139) 11.658 0.409 ( 6.207 -6.927 1.318) 9.394 0.586 ( 16.069 -3.728 0.744) 16.512 0.634 ( 4.706 -3.732 -2.345) 6.448 0.720 ( 5.848 -1.479 0.594) 6.061 0.769 ( 1.538 -0.403 1.040) 1.900 0.802 ( -2.108 -1.046 1.228) 2.654 0.959 ( 0.756 2.451 0.349) 2.589 1.024 ( -2.518 -0.208 0.089) 2.528 1.073 ( 0.860 -1.439 0.261) 1.697 1.094 ( -0.774 0.587 -2.513) 2.694 1.141 ( -1.657 1.937 -0.886) 2.699 1.158 ( -0.865 0.797 0.727) 1.382 1.190 ( 1.179 0.183 0.669) 1.368 1.214 ( -1.293 -0.082 0.342) 1.340 1.237 ( -2.994 0.217 0.024) 3.002 1.323 ( 2.018 -0.615 -4.705) 5.156 1.344 ( 2.498 2.437 1.490) 3.795 1.387 ( 0.169 2.281 -0.073) 2.289 1.429 ( -0.970 -0.343 -0.796) 1.301 1.439 ( 3.380 -2.093 1.358) 4.201 1.592 ( 3.065 -2.659 0.519) 4.091 1.645 ( 2.615 2.224 1.262) 3.658 1.675 ( -0.121 -0.417 0.722) 0.842 2.179 ( 0.451 0.294 -0.880) 1.032 2.276 ( 0.413 0.576 -0.451) 0.840 2.348 ( -2.079 1.472 0.931) 2.712 2.366 ( 1.462 0.400 -0.124) 1.521 2.407 ( 0.507 0.944 0.979) 1.451 2.440 ( -1.213 -0.071 0.129) 1.222 2.483 ( 0.001 -0.792 -0.505) 0.939 2.499 ( 0.097 0.892 -0.404) 0.984 2.540 ( -1.452 -0.650 -0.270) 1.614 2.570 ( -0.672 0.148 0.827) 1.075 2.589 ( -1.168 0.041 -0.280) 1.202 2.619 ( -1.481 1.231 0.157) 1.932 3.526 ( 1.356 0.193 2.610) 2.948 3.564 ( -0.869 0.758 -1.149) 1.628 3.622 ( -0.853 -0.060 -0.907) 1.246 3.638 ( -1.335 -0.541 0.772) 1.635 4.352 ( 8.193 2.445 0.175) 8.552 4.451 ( -1.734 -1.472 -0.776) 2.403 4.478 ( 8.541 1.575 -0.789) 8.721 4.675 ( 1.769 -1.589 -0.266) 2.392 4.702 ( -1.031 -0.042 -0.608) 1.198 4.775 ( 6.752 -6.635 -1.593) 9.600 5.117 ( -3.511 4.969 3.327) 6.934 5.229 ( 0.036 -1.944 -1.880) 2.705======================= Grid point 12 (8/78) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.498 ( 7.948 -6.154 0.453) 10.063 0.570 ( 5.184 -4.961 0.062) 7.176 0.739 ( 3.349 -2.919 -3.971) 5.958 0.750 ( 3.032 -1.542 -1.144) 3.589 0.788 ( -0.195 -0.781 1.815) 1.985 0.819 ( 2.000 -2.616 2.788) 4.315 0.840 ( 8.212 -3.805 -0.483) 9.064 0.934 ( 1.439 1.225 1.770) 2.589 0.991 ( -2.498 0.829 0.641) 2.708 1.054 ( -1.539 1.991 -1.606) 2.985 1.082 ( -2.230 1.093 -0.006) 2.483 1.095 ( -1.853 -0.194 0.497) 1.928 1.158 ( 1.164 -0.358 0.754) 1.432 1.190 ( -0.023 0.626 -0.978) 1.161 1.215 ( -0.047 -0.338 -0.481) 0.590 1.226 ( 0.747 -0.386 0.385) 0.925 1.305 ( 0.133 3.058 0.394) 3.086 1.342 ( -0.462 0.669 0.134) 0.824 1.361 ( 3.488 0.253 -3.602) 5.021 1.411 ( -1.463 0.334 -1.371) 2.033 1.513 ( 2.765 -1.173 0.683) 3.080 1.607 ( 3.223 3.663 1.572) 5.126 1.654 ( -0.456 -1.481 1.982) 2.516 1.723 ( 2.189 -3.505 -0.733) 4.196 2.187 ( 0.897 -0.690 -0.144) 1.141 2.277 ( 1.505 0.775 -0.226) 1.708 2.311 ( -1.116 -0.222 -0.127) 1.145 2.365 ( 1.041 0.850 0.175) 1.355 2.390 ( 0.072 1.285 0.666) 1.449 2.427 ( -1.491 0.227 -0.445) 1.573 2.472 ( 0.229 1.305 0.069) 1.326 2.503 ( -0.559 -0.760 -0.095) 0.948 2.518 ( -2.258 1.523 -0.037) 2.724 2.545 ( -1.426 1.652 0.424) 2.223 2.568 ( -1.031 0.529 -0.307) 1.199 2.591 ( -0.828 0.300 -0.009) 0.880 3.524 ( -0.065 0.650 -0.217) 0.688 3.560 ( 0.732 -0.073 0.278) 0.786 3.622 ( -1.308 -1.004 -0.344) 1.684 3.644 ( -0.277 -0.692 1.117) 1.343 4.388 ( 9.416 3.324 -0.029) 9.985 4.474 ( 0.722 -2.135 -0.516) 2.312 4.532 ( 7.665 0.978 -0.723) 7.761 4.678 ( -0.828 -0.294 0.146) 0.891 4.693 ( -0.999 0.109 -0.142) 1.015 4.913 ( -1.923 -1.313 -5.474) 5.949 5.027 ( 1.335 0.719 6.880) 7.045 5.228 ( -3.104 -0.232 -1.211) 3.340======================= Grid point 13 (9/78) =======================q-point: ( 0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.635 ( 2.786 -2.286 0.612) 3.656 0.687 ( 1.288 -1.699 -1.691) 2.721 0.716 ( 2.408 0.253 0.306) 2.440 0.782 ( 1.810 0.369 -0.071) 1.848 0.837 ( 1.085 -1.392 -1.782) 2.508 0.891 ( 1.919 -1.402 1.955) 3.077 0.904 ( 1.169 -0.459 0.936) 1.566 0.941 ( -0.003 2.514 0.856) 2.656 0.965 ( 0.056 0.252 0.941) 0.975 0.993 ( -0.498 1.649 -1.045) 2.015 1.081 ( -0.361 -1.318 0.648) 1.512 1.097 ( -1.664 -2.111 0.097) 2.690 1.163 ( -1.519 0.304 -1.454) 2.125 1.177 ( 0.429 0.635 0.304) 0.825 1.221 ( -0.881 1.070 -0.846) 1.624 1.225 ( 0.353 -0.458 0.241) 0.627 1.281 ( 2.405 0.430 1.461) 2.847 1.315 ( 0.236 1.506 -0.605) 1.640 1.364 ( -0.139 1.189 -2.326) 2.616 1.427 ( 2.556 -1.557 -0.764) 3.088 1.504 ( 1.546 3.044 1.101) 3.587 1.611 ( 2.670 0.325 0.269) 2.704 1.664 ( -1.308 -0.587 0.760) 1.623 1.792 ( 0.275 -2.133 -0.048) 2.151 2.212 ( 0.974 -0.716 0.282) 1.241 2.258 ( -0.252 1.186 -0.407) 1.279 2.346 ( 1.205 -1.197 -0.329) 1.730 2.357 ( 0.293 0.112 0.092) 0.327 2.388 ( 1.429 -0.088 -0.038) 1.433 2.415 ( 0.663 -0.588 -0.221) 0.913 2.445 ( -2.172 3.399 0.026) 4.034 2.453 ( 0.555 1.325 0.654) 1.578 2.499 ( -1.194 0.219 0.019) 1.214 2.516 ( -0.213 -0.043 0.170) 0.276 2.565 ( 0.132 -0.270 -0.002) 0.300 2.582 ( -0.200 0.092 -0.347) 0.411 3.513 ( -0.375 0.278 -0.523) 0.701 3.566 ( 0.218 0.105 0.331) 0.410 3.625 ( -1.807 -0.920 0.082) 2.029 3.650 ( -1.099 -0.235 0.799) 1.379 4.396 ( 7.950 4.617 -2.890) 9.637 4.537 ( 9.043 1.064 1.370) 9.207 4.592 ( 3.761 -2.323 0.426) 4.441 4.675 ( -0.706 0.173 -0.305) 0.788 4.686 ( -0.578 -0.506 0.025) 0.768 4.819 ( -1.101 5.371 -1.595) 5.710 5.104 ( -1.171 -4.613 2.883) 5.564 5.194 ( -3.989 -0.559 -0.738) 4.095======================= Grid point 14 (10/78) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.590 ( -4.593 4.058 -1.531) 6.317 0.653 ( 0.698 3.722 -0.483) 3.817 0.774 ( 0.951 1.838 2.006) 2.882 0.814 ( 1.231 -0.426 2.733) 3.027 0.833 ( 2.527 -0.336 0.247) 2.561 0.860 ( -1.898 3.837 -2.145) 4.788 0.886 ( -0.937 2.720 -0.223) 2.885 0.944 ( -0.992 2.385 0.683) 2.672 0.963 ( 2.117 -3.057 -0.079) 3.719 1.011 ( 3.391 -1.195 -0.336) 3.611 1.090 ( -1.344 -1.147 1.772) 2.502 1.105 ( -3.263 0.125 -1.203) 3.480 1.132 ( -1.583 -0.399 -1.977) 2.564 1.171 ( 0.773 0.932 -0.314) 1.251 1.199 ( -1.916 -0.533 0.915) 2.189 1.229 ( -0.561 -0.210 -0.062) 0.603 1.303 ( 1.419 0.689 0.046) 1.578 1.308 ( 2.494 0.137 -0.455) 2.539 1.342 ( -0.726 -0.196 0.080) 0.756 1.443 ( 0.123 1.694 0.561) 1.789 1.498 ( 3.626 0.400 1.012) 3.786 1.611 ( 1.052 2.048 -0.590) 2.377 1.663 ( -0.161 -0.286 -0.738) 0.807 1.790 ( -2.502 1.291 0.139) 2.818 2.218 ( 0.843 0.923 -0.260) 1.276 2.251 ( 0.216 -0.640 -0.003) 0.676 2.334 ( -0.219 1.208 0.397) 1.291 2.361 ( -0.748 1.634 -0.196) 1.808 2.387 ( -0.203 -1.339 -0.843) 1.595 2.405 ( 1.503 1.044 0.610) 1.929 2.437 ( 0.204 0.150 -0.041) 0.256 2.482 ( 2.418 -2.670 0.404) 3.624 2.498 ( 0.148 -0.742 -0.023) 0.757 2.527 ( 0.644 -0.949 -0.115) 1.153 2.576 ( 0.738 -0.385 0.324) 0.894 2.585 ( 0.426 -0.377 -0.363) 0.675 3.501 ( -1.163 0.277 -0.470) 1.285 3.568 ( 0.437 -0.139 0.598) 0.754 3.620 ( -1.877 -0.600 -0.238) 1.985 3.638 ( -2.103 -0.107 0.716) 2.224 4.372 ( 6.973 5.059 -3.583) 9.330 4.581 ( 10.268 4.875 2.762) 11.698 4.635 ( 0.837 3.262 -0.559) 3.414 4.677 ( -0.080 -1.777 -0.043) 1.779 4.706 ( 1.087 -0.466 -0.045) 1.183 4.767 ( 0.468 -3.072 -0.588) 3.162 5.105 ( -4.609 1.901 -0.363) 4.999 5.215 ( -1.129 -3.766 1.684) 4.277======================= Grid point 15 (11/78) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.451 ( -3.550 6.688 -0.730) 7.607 0.551 ( -1.127 7.222 -0.319) 7.316 0.724 ( -2.054 3.773 1.980) 4.730 0.736 ( -1.995 6.684 1.100) 7.062 0.768 ( -2.216 4.648 -0.707) 5.198 0.794 ( -1.159 4.989 -0.063) 5.123 0.887 ( 0.212 1.930 -1.484) 2.444 0.904 ( 3.587 -1.314 1.399) 4.068 1.030 ( -0.655 -1.177 -2.009) 2.419 1.049 ( -0.407 -0.921 -1.270) 1.621 1.076 ( 1.711 -1.694 1.073) 2.635 1.120 ( -1.029 -1.465 1.937) 2.638 1.126 ( -0.186 -0.197 -0.244) 0.364 1.165 ( -0.042 -0.361 -1.039) 1.101 1.216 ( -0.793 -2.506 1.437) 2.996 1.238 ( -0.576 -1.772 -0.739) 2.004 1.287 ( 1.414 2.329 -1.559) 3.139 1.307 ( 0.249 0.786 1.735) 1.920 1.378 ( 1.507 0.131 0.331) 1.548 1.419 ( -1.997 -2.848 -0.113) 3.480 1.514 ( 2.644 2.300 1.286) 3.732 1.557 ( -0.069 3.847 -1.069) 3.993 1.662 ( 0.910 1.415 -1.248) 2.095 1.715 ( -3.326 2.649 0.499) 4.282 2.207 ( 0.818 1.158 0.014) 1.418 2.272 ( 1.637 -0.587 -0.261) 1.759 2.309 ( -1.598 0.518 0.342) 1.714 2.349 ( 1.013 0.161 -0.118) 1.032 2.392 ( -0.876 0.238 -0.097) 0.913 2.419 ( 0.838 -1.678 0.693) 2.000 2.450 ( 0.084 -0.997 -0.480) 1.109 2.496 ( -0.895 -0.179 -0.099) 0.918 2.552 ( 0.973 -1.694 0.099) 1.956 2.560 ( 1.573 -1.536 0.104) 2.201 2.588 ( 0.363 -0.470 0.030) 0.595 2.599 ( 0.473 -0.483 -0.203) 0.706 3.484 ( -1.077 0.065 -0.631) 1.250 3.582 ( 0.967 -0.376 1.051) 1.477 3.614 ( -1.672 -0.643 -0.265) 1.811 3.626 ( -1.255 -0.611 0.382) 1.448 4.330 ( 4.349 5.331 -2.379) 7.279 4.561 ( 3.388 4.808 0.749) 5.929 4.571 ( 2.868 5.319 0.900) 6.109 4.699 ( -0.356 0.372 -0.276) 0.584 4.701 ( -0.079 -0.963 0.194) 0.985 4.894 ( 1.424 -7.829 -1.412) 8.082 4.975 ( -4.802 7.500 0.392) 8.914 5.258 ( -0.914 -1.426 1.217) 2.086======================= Grid point 16 (12/78) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.299 ( 0.000 7.963 0.000) 7.963 0.388 ( 0.000 9.740 0.000) 9.740 0.549 ( 0.000 13.056 0.000) 13.056 0.635 ( 0.000 4.166 0.000) 4.166 0.648 ( 0.000 5.591 0.000) 5.591 0.752 ( 0.000 0.841 0.000) 0.841 0.867 ( 0.000 0.611 0.000) 0.611 0.944 ( -0.000 -0.773 -0.000) 0.773 0.990 ( 0.000 1.397 0.000) 1.397 1.096 ( -0.000 -0.123 -0.000) 0.123 1.113 ( -0.000 -1.082 -0.000) 1.082 1.120 ( -0.000 -2.477 -0.000) 2.477 1.152 ( -0.000 -1.041 -0.000) 1.041 1.174 ( -0.000 -0.582 -0.000) 0.582 1.239 ( 0.000 1.010 0.000) 1.010 1.277 ( -0.000 -2.766 -0.000) 2.766 1.285 ( -0.000 -2.037 -0.000) 2.037 1.297 ( 0.000 0.598 0.000) 0.598 1.355 ( 0.000 0.513 0.000) 0.513 1.442 ( 0.000 4.933 0.000) 4.933 1.493 ( 0.000 3.733 0.000) 3.733 1.512 ( -0.000 -5.319 -0.000) 5.319 1.604 ( 0.000 3.533 0.000) 3.533 1.686 ( 0.000 0.363 0.000) 0.363 2.191 ( 0.000 1.057 0.000) 1.057 2.269 ( 0.000 1.169 0.000) 1.169 2.320 ( -0.000 -2.042 -0.000) 2.042 2.358 ( -0.000 -0.189 -0.000) 0.189 2.383 ( -0.000 -0.297 -0.000) 0.297 2.458 ( -0.000 -0.074 -0.000) 0.074 2.472 ( -0.000 -2.585 -0.000) 2.585 2.490 ( -0.000 -0.338 -0.000) 0.338 2.560 ( 0.000 0.611 0.000) 0.611 2.586 ( 0.000 0.053 0.000) 0.053 2.607 ( -0.000 -0.452 -0.000) 0.452 2.613 ( -0.000 -1.790 -0.000) 1.790 3.480 ( -0.000 -0.172 -0.000) 0.172 3.601 ( -0.000 -1.308 -0.000) 1.308 3.616 ( -0.000 -0.527 -0.000) 0.527 3.637 ( -0.000 -0.899 -0.000) 0.899 4.253 ( 0.000 4.881 0.000) 4.881 4.482 ( 0.000 5.909 0.000) 5.909 4.512 ( 0.000 2.486 0.000) 2.486 4.659 ( 0.000 5.136 0.000) 5.136 4.725 ( -0.000 -1.329 -0.000) 1.329 4.787 ( 0.000 8.295 0.000) 8.295 5.045 ( -0.000 -8.120 -0.000) 8.120 5.257 ( 0.000 0.707 0.000) 0.707======================= Grid point 19 (13/78) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.358 ( 13.037 0.000 -0.552) 13.048 0.412 ( 7.498 0.000 1.281) 7.607 0.635 ( 5.006 0.000 -2.872) 5.772 0.715 ( 15.161 0.000 1.114) 15.202 0.752 ( 1.433 0.000 5.832) 6.005 0.777 ( 0.877 0.000 0.728) 1.140 0.788 ( 1.971 0.000 -3.777) 4.260 0.986 ( -1.658 -0.000 0.807) 1.843 1.016 ( 0.348 0.000 0.907) 0.971 1.029 ( -3.694 -0.000 -1.766) 4.094 1.093 ( -1.357 -0.000 -1.687) 2.165 1.155 ( 0.811 0.000 -0.380) 0.896 1.157 ( -1.077 -0.000 -1.106) 1.544 1.202 ( 2.499 0.000 -0.734) 2.605 1.213 ( -1.777 -0.000 -0.358) 1.813 1.216 ( 0.771 0.000 2.687) 2.796 1.334 ( 2.451 0.000 -5.033) 5.598 1.379 ( -2.738 -0.000 2.826) 3.935 1.400 ( -0.347 -0.000 -0.746) 0.823 1.435 ( 0.914 0.000 0.994) 1.350 1.445 ( 3.626 0.000 -0.324) 3.640 1.599 ( 3.697 0.000 -0.739) 3.770 1.655 ( 0.002 0.000 0.689) 0.689 1.708 ( 2.546 0.000 1.943) 3.203 2.185 ( 0.377 0.000 -0.931) 1.005 2.283 ( -0.699 -0.000 0.253) 0.743 2.351 ( -2.317 -0.000 0.931) 2.497 2.361 ( 0.802 0.000 -0.419) 0.905 2.424 ( -0.210 -0.000 1.798) 1.811 2.453 ( -1.076 -0.000 0.993) 1.465 2.456 ( 0.180 0.000 -1.233) 1.246 2.499 ( -0.829 -0.000 -0.264) 0.871 2.529 ( -0.537 -0.000 -0.898) 1.047 2.557 ( -0.962 -0.000 0.307) 1.010 2.580 ( -1.449 -0.000 -0.168) 1.459 2.616 ( -1.629 -0.000 0.315) 1.659 3.553 ( 1.970 0.000 2.906) 3.511 3.565 ( -0.830 -0.000 -1.076) 1.359 3.613 ( -1.008 -0.000 1.257) 1.612 3.620 ( -0.277 -0.000 -0.549) 0.615 4.415 ( -2.405 -0.000 -0.131) 2.409 4.424 ( 4.941 0.000 -2.713) 5.637 4.581 ( 7.320 0.000 1.411) 7.455 4.674 ( 0.754 0.000 -0.630) 0.983 4.697 ( -0.909 -0.000 0.043) 0.910 4.770 ( 6.660 0.000 -5.628) 8.720 5.140 ( -2.365 -0.000 4.781) 5.334 5.230 ( 2.918 0.000 -0.751) 3.013======================= Grid point 20 (14/78) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.502 ( 9.487 -3.016 0.862) 9.992 0.531 ( 7.749 -4.833 -0.127) 9.134 0.713 ( 4.521 -3.016 -2.769) 6.099 0.760 ( -0.339 0.951 -0.924) 1.368 0.775 ( 0.067 -1.293 6.131) 6.266 0.814 ( 2.673 -1.090 -2.172) 3.613 0.869 ( 9.432 -1.713 -0.356) 9.593 0.971 ( -0.033 1.262 -0.135) 1.270 0.978 ( -1.463 -0.433 1.684) 2.272 1.037 ( -1.927 -1.264 -1.713) 2.872 1.058 ( -3.790 0.333 0.646) 3.859 1.117 ( -0.658 2.604 -1.589) 3.120 1.162 ( 0.037 0.766 0.307) 0.827 1.207 ( 0.590 1.175 -0.706) 1.493 1.218 ( 2.979 -0.088 0.589) 3.038 1.248 ( 3.315 -0.531 -0.015) 3.357 1.327 ( -0.260 0.292 -0.230) 0.454 1.366 ( 0.277 1.899 -0.264) 1.937 1.377 ( -0.706 0.022 -1.638) 1.784 1.430 ( 1.119 1.436 -0.746) 1.968 1.495 ( 0.810 -2.579 0.891) 2.846 1.635 ( 1.250 -0.741 0.563) 1.558 1.679 ( 1.180 -1.337 -0.624) 1.889 1.712 ( 2.857 1.930 1.736) 3.860 2.186 ( 0.466 -0.054 -0.308) 0.561 2.284 ( -0.310 -1.020 -0.118) 1.072 2.314 ( -0.964 1.580 0.254) 1.868 2.377 ( 0.333 -0.333 -0.201) 0.512 2.412 ( -0.792 0.744 1.166) 1.594 2.423 ( -0.555 1.041 0.350) 1.230 2.475 ( -0.928 -1.176 -0.776) 1.687 2.489 ( -0.523 0.412 -0.107) 0.674 2.519 ( -0.739 0.363 -0.135) 0.834 2.547 ( -1.827 0.254 0.308) 1.870 2.564 ( -1.021 0.059 -0.449) 1.117 2.591 ( -1.380 0.915 0.331) 1.688 3.544 ( 0.683 1.252 -0.762) 1.617 3.574 ( 0.958 0.128 1.389) 1.692 3.601 ( -0.688 0.288 0.022) 0.746 3.634 ( 0.415 -0.767 1.122) 1.421 4.414 ( -1.906 -2.364 0.270) 3.049 4.482 ( 5.077 -1.723 -2.491) 5.912 4.646 ( 8.200 0.354 -0.080) 8.208 4.671 ( -0.438 0.165 0.010) 0.468 4.688 ( -0.316 0.267 -0.288) 0.503 4.825 ( -1.034 -3.473 -4.051) 5.435 5.102 ( 0.147 3.841 4.441) 5.874 5.227 ( 0.125 2.482 -0.001) 2.485======================= Grid point 21 (15/78) =======================q-point: ( 0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.626 ( 3.579 -2.520 1.603) 4.661 0.677 ( 5.132 -2.203 -1.044) 5.681 0.737 ( 2.765 -0.729 -0.350) 2.881 0.783 ( 1.943 -2.029 -0.264) 2.822 0.815 ( 0.144 -1.073 0.101) 1.087 0.878 ( 2.448 -2.932 0.910) 3.927 0.922 ( 0.989 -0.047 -0.038) 0.991 0.970 ( 1.282 -0.300 0.709) 1.496 0.995 ( 0.314 1.299 -0.933) 1.630 1.013 ( -1.089 0.810 -0.226) 1.376 1.040 ( -2.429 -0.814 1.101) 2.788 1.065 ( -0.576 0.916 -0.630) 1.252 1.146 ( -1.112 0.876 -0.727) 1.591 1.184 ( -0.238 0.643 0.509) 0.854 1.243 ( 2.162 0.718 -0.344) 2.304 1.263 ( 1.371 1.903 -0.667) 2.439 1.315 ( 0.779 1.142 1.205) 1.834 1.328 ( -0.209 1.334 -0.260) 1.375 1.404 ( 0.988 2.010 -1.354) 2.617 1.415 ( 3.398 -2.497 -1.682) 4.539 1.536 ( -1.224 -1.397 1.135) 2.177 1.641 ( -0.279 1.474 0.572) 1.606 1.670 ( 2.379 1.271 0.613) 2.766 1.750 ( 0.336 -2.329 -0.061) 2.354 2.199 ( 0.146 -1.012 0.200) 1.042 2.272 ( -1.683 1.068 -0.492) 2.053 2.324 ( 1.544 -1.685 -0.348) 2.312 2.385 ( 1.061 0.571 0.451) 1.287 2.398 ( 0.530 0.421 0.450) 0.812 2.414 ( 0.650 -0.489 0.033) 0.814 2.467 ( -1.413 1.134 -0.068) 1.813 2.482 ( -0.709 -0.305 -0.417) 0.877 2.494 ( -0.095 1.640 0.402) 1.691 2.517 ( -1.563 0.845 0.062) 1.778 2.561 ( 0.162 -0.282 -0.111) 0.343 2.575 ( -0.778 -0.212 -0.134) 0.817 3.526 ( 0.493 1.251 -0.783) 1.556 3.578 ( 1.029 0.731 0.460) 1.343 3.596 ( -1.065 -0.646 0.335) 1.290 3.642 ( -0.765 0.114 0.971) 1.242 4.467 ( 0.682 -3.841 0.440) 3.925 4.543 ( 4.561 -0.170 -4.206) 6.207 4.668 ( -0.082 -0.138 -0.306) 0.346 4.675 ( -0.532 0.096 -0.229) 0.587 4.727 ( 9.868 0.746 1.805) 10.059 4.875 ( 1.760 -1.844 -2.883) 3.849 5.038 ( -2.425 1.706 4.373) 5.283 5.155 ( -4.356 2.697 -0.171) 5.127======================= Grid point 22 (16/78) =======================q-point: ( 0.62 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.614 ( -1.958 2.463 -0.679) 3.219 0.715 ( 2.271 1.483 0.180) 2.718 0.808 ( -0.582 -0.517 1.890) 2.044 0.830 ( 4.038 -1.371 -1.217) 4.435 0.833 ( 1.692 0.373 0.102) 1.735 0.922 ( 1.159 1.019 1.179) 1.942 0.927 ( 0.924 1.214 -0.968) 1.807 0.947 ( 1.469 1.162 0.446) 1.926 0.969 ( -1.274 0.837 0.695) 1.675 1.022 ( 2.794 -1.021 -1.452) 3.310 1.049 ( -3.335 -2.370 0.581) 4.132 1.060 ( -1.455 -1.133 0.851) 2.031 1.098 ( -2.723 0.990 -1.732) 3.375 1.188 ( 0.462 0.209 1.976) 2.040 1.210 ( -0.526 2.476 -2.425) 3.505 1.235 ( -0.210 1.606 0.389) 1.665 1.303 ( -0.128 0.137 0.256) 0.318 1.330 ( 1.495 0.273 0.479) 1.593 1.374 ( 1.035 2.055 -1.059) 2.533 1.482 ( 2.622 0.179 -0.562) 2.687 1.528 ( 0.387 -0.035 1.371) 1.425 1.612 ( -1.757 0.384 -0.615) 1.901 1.690 ( 3.606 0.341 0.467) 3.652 1.767 ( -2.792 -0.684 -0.136) 2.878 2.222 ( 0.189 -1.357 0.140) 1.377 2.242 ( -0.821 0.543 -0.280) 1.024 2.352 ( -0.298 0.026 -0.469) 0.556 2.370 ( 0.993 0.969 0.387) 1.441 2.398 ( -0.122 1.094 -0.033) 1.101 2.438 ( 1.241 0.871 0.080) 1.518 2.453 ( 0.628 0.845 -0.327) 1.102 2.464 ( 1.147 -0.891 0.559) 1.556 2.484 ( -0.569 -0.763 0.142) 0.963 2.509 ( -0.573 -0.867 -0.198) 1.058 2.573 ( 0.393 -0.632 0.192) 0.769 2.579 ( -0.025 -0.562 -0.267) 0.623 3.505 ( -0.223 1.110 -0.323) 1.178 3.574 ( 0.579 0.336 0.262) 0.719 3.598 ( -0.662 -0.256 0.270) 0.760 3.624 ( -1.584 0.362 0.180) 1.635 4.505 ( 4.097 3.283 -1.575) 5.481 4.602 ( -0.269 -5.722 -0.889) 5.797 4.667 ( 0.001 0.150 -0.259) 0.299 4.680 ( -0.025 -1.286 -0.094) 1.290 4.783 ( 8.197 5.380 1.292) 9.890 4.853 ( 6.941 6.893 -0.163) 9.784 5.048 ( -5.855 -2.035 -0.133) 6.200 5.106 ( -4.270 -5.758 1.330) 7.290======================= Grid point 23 (17/78) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.538 ( 0.000 4.783 0.000) 4.783 0.661 ( 0.000 5.149 0.000) 5.149 0.789 ( 0.000 3.754 0.000) 3.754 0.800 ( 0.000 1.903 0.000) 1.903 0.828 ( 0.000 3.218 0.000) 3.218 0.872 ( 0.000 3.541 0.000) 3.541 0.919 ( 0.000 1.899 0.000) 1.899 0.931 ( 0.000 1.374 0.000) 1.374 0.988 ( -0.000 -2.668 -0.000) 2.668 1.039 ( 0.000 0.498 0.000) 0.498 1.065 ( -0.000 -1.551 -0.000) 1.551 1.087 ( -0.000 -2.068 -0.000) 2.068 1.094 ( -0.000 -1.731 -0.000) 1.731 1.170 ( 0.000 0.926 0.000) 0.926 1.191 ( -0.000 -0.109 -0.000) 0.109 1.214 ( 0.000 0.011 0.000) 0.011 1.317 ( -0.000 -0.766 -0.000) 0.766 1.338 ( -0.000 -1.338 -0.000) 1.338 1.339 ( 0.000 2.441 0.000) 2.441 1.445 ( 0.000 3.216 0.000) 3.216 1.562 ( -0.000 -0.299 -0.000) 0.299 1.584 ( 0.000 1.159 0.000) 1.159 1.709 ( 0.000 1.012 0.000) 1.012 1.728 ( 0.000 2.080 0.000) 2.080 2.228 ( 0.000 0.709 0.000) 0.709 2.254 ( -0.000 -1.735 -0.000) 1.735 2.330 ( 0.000 1.704 0.000) 1.704 2.360 ( 0.000 0.622 0.000) 0.622 2.386 ( 0.000 0.143 0.000) 0.143 2.423 ( 0.000 1.158 0.000) 1.158 2.436 ( -0.000 -0.174 -0.000) 0.174 2.490 ( -0.000 -0.254 -0.000) 0.254 2.517 ( -0.000 -2.521 -0.000) 2.521 2.534 ( -0.000 -1.935 -0.000) 1.935 2.586 ( -0.000 -0.213 -0.000) 0.213 2.589 ( -0.000 -0.831 -0.000) 0.831 3.486 ( 0.000 0.722 0.000) 0.722 3.585 ( -0.000 -0.874 -0.000) 0.874 3.592 ( 0.000 0.216 0.000) 0.216 3.613 ( -0.000 -0.089 -0.000) 0.089 4.448 ( 0.000 5.018 0.000) 5.018 4.645 ( 0.000 3.489 0.000) 3.489 4.671 ( -0.000 -2.003 -0.000) 2.003 4.718 ( 0.000 3.047 0.000) 3.047 4.719 ( 0.000 2.489 0.000) 2.489 4.789 ( -0.000 -0.749 -0.000) 0.749 5.028 ( 0.000 1.094 0.000) 1.094 5.200 ( -0.000 -4.786 -0.000) 4.786======================= Grid point 28 (18/78) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.533 ( 4.936 0.000 0.747) 4.992 0.589 ( 10.935 0.000 -0.600) 10.951 0.727 ( 5.251 0.000 -1.248) 5.398 0.770 ( -0.135 -0.000 4.672) 4.674 0.775 ( -0.348 -0.000 1.188) 1.238 0.799 ( 0.528 0.000 -4.450) 4.482 0.939 ( -3.921 -0.000 -1.093) 4.070 0.950 ( 5.287 0.000 0.067) 5.288 0.962 ( -1.919 -0.000 1.060) 2.193 1.013 ( -1.492 -0.000 -2.711) 3.094 1.041 ( 0.852 0.000 3.719) 3.815 1.136 ( -0.455 -0.000 -3.513) 3.542 1.181 ( 0.346 0.000 1.500) 1.540 1.238 ( 3.283 0.000 -2.249) 3.979 1.248 ( 2.592 0.000 1.419) 2.955 1.267 ( 2.354 0.000 0.383) 2.385 1.340 ( -0.727 -0.000 1.527) 1.691 1.354 ( 1.157 0.000 -1.398) 1.814 1.385 ( -0.615 -0.000 -1.214) 1.361 1.450 ( 0.206 0.000 0.282) 0.349 1.464 ( -1.728 -0.000 0.270) 1.749 1.649 ( 1.711 0.000 -0.775) 1.878 1.665 ( 0.738 0.000 -0.093) 0.743 1.761 ( 2.028 0.000 1.539) 2.546 2.190 ( 0.397 0.000 -0.078) 0.405 2.264 ( -1.010 -0.000 -0.067) 1.012 2.320 ( -0.966 -0.000 0.595) 1.135 2.376 ( 0.918 0.000 -0.528) 1.059 2.412 ( -1.523 -0.000 0.795) 1.718 2.425 ( -2.105 -0.000 0.521) 2.168 2.447 ( -0.487 -0.000 -0.952) 1.069 2.489 ( -0.252 -0.000 0.147) 0.292 2.518 ( -0.465 -0.000 -0.303) 0.555 2.528 ( -1.802 -0.000 0.193) 1.812 2.557 ( -0.624 -0.000 -0.260) 0.675 2.590 ( -1.094 -0.000 0.346) 1.147 3.559 ( 0.260 0.000 -0.596) 0.650 3.578 ( 0.035 0.000 0.532) 0.533 3.624 ( 0.805 0.000 -0.621) 1.016 3.631 ( 1.937 0.000 2.303) 3.009 4.371 ( -2.261 -0.000 0.766) 2.387 4.468 ( 0.721 0.000 -2.793) 2.884 4.671 ( -0.210 -0.000 -0.228) 0.310 4.682 ( 2.265 0.000 0.021) 2.265 4.703 ( 1.740 0.000 1.439) 2.258 4.774 ( -2.021 -0.000 -4.112) 4.582 5.152 ( 0.601 0.000 2.466) 2.539 5.274 ( 1.609 0.000 0.562) 1.704======================= Grid point 29 (19/78) =======================q-point: ( 0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.608 ( 2.706 -3.204 0.920) 4.293 0.699 ( 6.924 -2.262 -0.527) 7.304 0.747 ( 0.272 0.797 -0.202) 0.866 0.772 ( 1.773 -0.683 -0.168) 1.907 0.800 ( 0.863 -1.225 1.151) 1.890 0.837 ( 0.718 -3.000 -0.661) 3.155 0.902 ( -1.325 -0.740 -0.333) 1.553 0.949 ( -4.721 -1.401 -0.973) 5.019 0.959 ( -0.894 -1.071 0.234) 1.414 1.028 ( -0.218 0.654 1.279) 1.453 1.055 ( 3.523 0.994 0.041) 3.660 1.114 ( 0.936 2.241 -1.213) 2.715 1.164 ( 0.281 0.896 0.187) 0.957 1.206 ( -1.104 3.100 0.048) 3.291 1.274 ( 1.523 0.695 -0.695) 1.812 1.291 ( 1.073 -0.019 0.201) 1.092 1.350 ( 2.025 1.046 0.930) 2.461 1.361 ( 0.291 1.623 -0.563) 1.742 1.387 ( 2.074 -2.697 -0.330) 3.418 1.439 ( -0.015 1.163 -0.656) 1.335 1.467 ( -3.221 -2.833 0.581) 4.329 1.660 ( 1.316 -0.020 0.184) 1.329 1.683 ( -0.606 -0.988 -0.562) 1.288 1.759 ( 1.251 1.809 0.761) 2.327 2.191 ( 0.138 0.060 0.120) 0.192 2.263 ( -0.979 -0.258 -0.313) 1.060 2.315 ( 0.326 -0.303 0.264) 0.518 2.388 ( 0.421 -0.381 -0.187) 0.598 2.402 ( -0.142 -0.803 -0.090) 0.821 2.417 ( -0.152 -0.092 1.074) 1.088 2.442 ( -1.460 -0.509 -0.804) 1.743 2.485 ( -0.232 0.302 -0.028) 0.382 2.512 ( -0.742 0.386 0.095) 0.842 2.514 ( -0.632 0.234 0.065) 0.677 2.555 ( -0.072 -0.287 -0.201) 0.358 2.574 ( -0.483 0.755 0.164) 0.911 3.551 ( 0.266 0.999 -0.396) 1.107 3.582 ( -0.172 -0.391 0.278) 0.510 3.614 ( 1.532 1.417 -0.316) 2.110 3.646 ( -0.021 0.671 1.225) 1.397 4.389 ( -0.781 -3.718 0.460) 3.827 4.512 ( -0.021 -4.279 -2.134) 4.782 4.666 ( -0.101 0.139 -0.115) 0.207 4.685 ( -0.046 1.062 -0.235) 1.088 4.752 ( 2.556 -2.536 0.234) 3.608 4.791 ( -0.355 -5.177 -0.690) 5.234 5.115 ( -0.051 4.541 1.147) 4.683 5.231 ( 0.081 5.810 0.432) 5.827======================= Grid point 30 (20/78) =======================q-point: ( 0.62 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.639 ( 0.000 1.007 0.000) 1.007 0.747 ( 0.000 0.173 0.000) 0.173 0.783 ( -0.000 -1.621 -0.000) 1.621 0.810 ( -0.000 -2.989 -0.000) 2.989 0.827 ( -0.000 -2.320 -0.000) 2.320 0.891 ( -0.000 -2.575 -0.000) 2.575 0.933 ( -0.000 -1.504 -0.000) 1.504 0.953 ( -0.000 -2.127 -0.000) 2.127 0.996 ( -0.000 -2.212 -0.000) 2.212 0.996 ( 0.000 0.914 0.000) 0.914 1.033 ( 0.000 3.253 0.000) 3.253 1.060 ( 0.000 2.719 0.000) 2.719 1.132 ( 0.000 3.509 0.000) 3.509 1.191 ( -0.000 -1.426 -0.000) 1.426 1.246 ( 0.000 2.642 0.000) 2.642 1.276 ( 0.000 2.227 0.000) 2.227 1.321 ( 0.000 1.652 0.000) 1.652 1.348 ( 0.000 0.835 0.000) 0.835 1.411 ( 0.000 1.749 0.000) 1.749 1.470 ( -0.000 -3.829 -0.000) 3.829 1.495 ( -0.000 -1.971 -0.000) 1.971 1.642 ( 0.000 2.851 0.000) 2.851 1.701 ( -0.000 -1.435 -0.000) 1.435 1.743 ( 0.000 0.274 0.000) 0.274 2.199 ( -0.000 -0.962 -0.000) 0.962 2.249 ( 0.000 0.714 0.000) 0.714 2.339 ( -0.000 -1.422 -0.000) 1.422 2.396 ( 0.000 1.136 0.000) 1.136 2.401 ( -0.000 -0.476 -0.000) 0.476 2.439 ( -0.000 -1.100 -0.000) 1.100 2.450 ( -0.000 -1.626 -0.000) 1.626 2.472 ( 0.000 1.081 0.000) 1.081 2.491 ( 0.000 1.248 0.000) 1.248 2.501 ( 0.000 0.795 0.000) 0.795 2.565 ( -0.000 -0.802 -0.000) 0.802 2.566 ( -0.000 -0.188 -0.000) 0.188 3.529 ( 0.000 1.478 0.000) 1.478 3.584 ( 0.000 0.234 0.000) 0.234 3.606 ( 0.000 0.727 0.000) 0.727 3.623 ( 0.000 0.919 0.000) 0.919 4.480 ( -0.000 -6.313 -0.000) 6.313 4.559 ( -0.000 -0.234 -0.000) 0.234 4.667 ( 0.000 0.395 0.000) 0.395 4.667 ( -0.000 -0.297 -0.000) 0.297 4.838 ( -0.000 -4.778 -0.000) 4.778 4.930 ( -0.000 -8.912 -0.000) 8.912 5.012 ( 0.000 5.941 0.000) 5.941 5.086 ( 0.000 9.456 0.000) 9.456======================= Grid point 39 (21/78) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.585 ( 0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 0.000) 0.000 0.768 ( -0.000 -0.000 0.000) 0.000 0.778 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.807 ( 0.000 0.000 0.000) 0.000 0.890 ( -0.000 -0.000 0.000) 0.000 0.896 ( -0.000 -0.000 0.000) 0.000 0.944 ( 0.000 0.000 -0.000) 0.000 1.043 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.126 ( 0.000 0.000 0.000) 0.000 1.184 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.291 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.413 ( -0.000 -0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.390 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 -0.000) 0.000 2.394 ( -0.000 -0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.484 ( -0.000 -0.000 0.000) 0.000 2.508 ( -0.000 -0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.552 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 4.348 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.741 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000======================= Grid point 69 (22/78) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.178 ( -0.647 -0.000 9.358) 9.380 0.181 ( 3.548 0.000 9.430) 10.076 0.326 ( -3.723 -0.000 16.766) 17.174 0.475 ( 0.380 0.000 -5.358) 5.371 0.493 ( 0.266 0.000 -6.419) 6.425 0.817 ( -1.246 -0.000 5.526) 5.665 0.838 ( 5.868 0.000 -7.541) 9.555 0.916 ( -2.930 -0.000 1.471) 3.278 0.996 ( -0.151 -0.000 2.042) 2.048 1.064 ( -1.258 -0.000 -4.551) 4.721 1.118 ( -3.066 -0.000 -3.258) 4.474 1.139 ( 1.581 0.000 0.573) 1.681 1.158 ( 1.041 0.000 -3.365) 3.522 1.165 ( 4.855 0.000 -0.878) 4.934 1.219 ( -0.813 -0.000 0.939) 1.242 1.280 ( -0.511 -0.000 1.709) 1.784 1.315 ( -1.109 -0.000 0.561) 1.242 1.338 ( 1.803 0.000 -3.268) 3.733 1.403 ( 0.410 0.000 1.966) 2.009 1.438 ( 2.515 0.000 0.338) 2.538 1.475 ( -2.397 -0.000 4.387) 5.000 1.538 ( -0.973 -0.000 2.680) 2.851 1.603 ( 1.491 0.000 -1.435) 2.069 1.661 ( 0.985 0.000 -2.544) 2.728 2.255 ( 2.183 0.000 0.885) 2.355 2.267 ( 0.023 0.000 0.060) 0.064 2.331 ( -4.995 -0.000 0.049) 4.995 2.360 ( 3.807 0.000 -0.548) 3.847 2.426 ( -1.580 -0.000 -0.238) 1.598 2.448 ( 1.116 0.000 -0.846) 1.401 2.456 ( 0.317 0.000 0.719) 0.786 2.471 ( -0.645 -0.000 0.056) 0.647 2.547 ( 0.557 0.000 0.195) 0.591 2.551 ( -0.122 -0.000 0.014) 0.122 2.614 ( -0.171 -0.000 0.622) 0.645 2.644 ( 0.157 0.000 -0.645) 0.664 3.497 ( 2.964 0.000 1.659) 3.397 3.596 ( -4.324 -0.000 -2.617) 5.054 3.654 ( 0.002 0.000 0.131) 0.131 3.667 ( 0.287 0.000 -0.398) 0.491 4.200 ( 6.892 0.000 3.602) 7.777 4.280 ( -1.067 -0.000 1.546) 1.878 4.344 ( -2.338 -0.000 -2.460) 3.394 4.352 ( -0.284 -0.000 -1.348) 1.378 4.719 ( 0.608 0.000 0.538) 0.812 4.747 ( -0.608 -0.000 -0.622) 0.870 5.231 ( -5.145 -0.000 0.102) 5.146 5.235 ( 1.765 0.000 -0.065) 1.767======================= Grid point 70 (23/78) =======================q-point: ( 0.12 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.239 ( 0.395 -5.092 6.710) 8.432 0.324 ( 7.841 -5.603 5.394) 11.044 0.437 ( 2.729 -7.014 6.412) 9.887 0.514 ( 1.664 -4.028 -2.911) 5.241 0.538 ( 6.135 -3.626 -4.644) 8.506 0.811 ( -0.532 0.373 4.166) 4.216 0.857 ( -0.745 -0.883 -6.083) 6.192 0.923 ( 2.901 0.326 3.333) 4.431 1.018 ( 2.986 -1.222 1.822) 3.706 1.044 ( -0.975 -0.075 -3.754) 3.880 1.081 ( -2.770 -0.115 -2.411) 3.674 1.115 ( -0.977 1.794 -2.999) 3.629 1.167 ( 1.928 2.379 -0.290) 3.076 1.188 ( 2.442 -0.755 -3.061) 3.988 1.211 ( -0.485 0.507 1.331) 1.505 1.293 ( -1.234 0.363 -0.850) 1.542 1.315 ( -1.068 -1.378 1.844) 2.537 1.321 ( -2.294 -0.193 2.413) 3.335 1.411 ( 2.364 -0.636 -0.060) 2.449 1.414 ( -0.679 2.674 1.984) 3.399 1.453 ( -0.990 0.423 2.140) 2.396 1.564 ( 0.280 -2.628 1.428) 3.004 1.593 ( 2.595 3.098 -1.314) 4.250 1.667 ( 0.734 -0.458 -1.779) 1.978 2.208 ( -2.184 1.537 2.754) 3.836 2.265 ( 0.310 -0.341 0.838) 0.956 2.320 ( -0.122 0.057 -1.872) 1.876 2.385 ( 3.288 0.590 -0.153) 3.344 2.397 ( -1.238 1.328 0.989) 2.068 2.458 ( -0.302 -0.080 0.382) 0.494 2.471 ( 0.230 0.269 -1.884) 1.917 2.476 ( 0.429 -0.276 -0.491) 0.708 2.561 ( -0.990 -1.101 -0.207) 1.494 2.584 ( 1.116 -0.662 0.100) 1.301 2.608 ( -0.702 0.052 0.313) 0.770 2.633 ( -0.301 1.062 -0.483) 1.205 3.535 ( 2.717 0.033 2.607) 3.766 3.556 ( -2.061 0.236 -2.861) 3.534 3.613 ( -1.340 1.654 -0.619) 2.217 3.653 ( 0.728 0.856 -0.274) 1.156 4.273 ( 2.580 -0.845 2.704) 3.832 4.355 ( 1.059 -2.279 -2.316) 3.417 4.460 ( 3.326 -7.383 -0.763) 8.134 4.522 ( 8.308 -10.803 -0.398) 13.634 4.720 ( -1.129 0.230 -0.214) 1.172 4.737 ( -0.077 -0.390 -0.209) 0.450 5.167 ( -1.409 1.154 -0.628) 1.927 5.193 ( -1.028 3.309 -0.766) 3.549======================= Grid point 71 (24/78) =======================q-point: ( 0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.393 ( 3.561 -8.101 2.959) 9.331 0.492 ( 5.226 -5.439 1.668) 7.725 0.578 ( 5.047 -4.822 -4.300) 8.199 0.633 ( 5.873 -3.669 -1.403) 7.065 0.690 ( 4.617 -7.423 1.524) 8.874 0.820 ( 0.602 -0.376 3.653) 3.721 0.861 ( -0.149 -1.513 -1.320) 2.013 0.948 ( 2.006 0.229 3.237) 3.815 1.024 ( -1.361 0.670 -3.740) 4.035 1.055 ( -0.587 1.642 -2.912) 3.394 1.063 ( -0.125 -1.139 -1.082) 1.576 1.107 ( 1.953 -1.928 1.619) 3.186 1.131 ( -0.145 1.815 -1.532) 2.380 1.202 ( -0.119 -0.349 -0.405) 0.548 1.210 ( -0.772 0.258 0.585) 1.002 1.273 ( 1.060 2.819 -1.739) 3.478 1.288 ( -2.653 -1.122 3.140) 4.261 1.331 ( -0.980 -0.651 0.016) 1.177 1.345 ( -1.347 3.270 2.943) 4.601 1.434 ( -2.059 -0.662 -1.206) 2.476 1.480 ( 1.240 -1.385 0.249) 1.875 1.549 ( 3.233 3.383 -0.662) 4.726 1.651 ( 3.054 -4.685 1.017) 5.684 1.680 ( 0.534 -0.753 -1.715) 1.948 2.192 ( -0.898 -0.532 1.480) 1.811 2.263 ( -1.033 -0.024 0.085) 1.037 2.325 ( 2.105 0.449 -0.602) 2.235 2.354 ( -2.840 0.799 0.179) 2.955 2.396 ( 1.676 1.159 1.091) 2.311 2.447 ( -1.000 0.582 -0.164) 1.169 2.462 ( 0.965 1.140 -0.308) 1.525 2.491 ( 0.734 -0.831 -1.018) 1.505 2.554 ( -1.534 0.670 -0.115) 1.678 2.575 ( -0.722 1.461 0.139) 1.636 2.593 ( -1.490 0.891 -0.033) 1.737 2.608 ( -0.857 0.722 0.015) 1.121 3.526 ( -1.458 -0.024 -1.461) 2.064 3.554 ( 1.378 0.765 1.647) 2.279 3.609 ( 1.430 -0.676 -0.332) 1.616 3.654 ( 1.282 0.214 0.146) 1.307 4.295 ( -1.041 -0.880 -0.705) 1.535 4.414 ( 0.764 -2.808 0.092) 2.912 4.543 ( -0.862 -2.450 4.204) 4.941 4.695 ( 0.607 -0.859 0.317) 1.099 4.705 ( -0.733 -0.134 -0.499) 0.897 4.799 ( 3.286 -4.083 -5.616) 7.682 5.099 ( 1.311 2.505 5.132) 5.860 5.204 ( 1.018 -1.748 -4.034) 4.513======================= Grid point 72 (25/78) =======================q-point: ( 0.38 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.574 ( 4.627 -6.729 1.537) 8.310 0.607 ( 2.395 -3.066 0.422) 3.913 0.666 ( 2.097 -1.897 -5.380) 6.078 0.727 ( 2.646 -2.191 -0.913) 3.555 0.815 ( 0.778 -0.723 0.882) 1.380 0.855 ( 2.911 -3.103 1.529) 4.522 0.911 ( 1.639 -1.184 1.733) 2.663 0.952 ( 0.409 1.173 1.656) 2.070 0.991 ( -0.846 1.161 -2.370) 2.772 1.016 ( -1.758 -0.404 1.347) 2.251 1.089 ( 1.339 -0.314 -0.565) 1.486 1.108 ( -1.142 -1.351 -1.266) 2.175 1.148 ( 1.653 1.478 0.514) 2.277 1.185 ( -1.527 0.670 1.027) 1.959 1.202 ( -0.671 -0.733 -1.127) 1.503 1.241 ( 2.546 1.375 -0.108) 2.896 1.285 ( -2.643 -0.026 0.051) 2.644 1.313 ( -0.588 0.528 2.738) 2.850 1.342 ( 0.815 -1.419 -0.325) 1.669 1.408 ( -2.008 0.177 -1.302) 2.400 1.475 ( 1.586 2.044 -0.315) 2.606 1.568 ( 1.156 -1.578 -0.371) 1.991 1.675 ( -0.116 0.399 -1.497) 1.553 1.773 ( 2.587 -3.908 0.829) 4.759 2.203 ( 0.002 -0.605 0.465) 0.763 2.255 ( -0.425 0.261 -0.090) 0.507 2.329 ( 0.113 -0.754 0.209) 0.790 2.343 ( 0.708 -0.387 -0.034) 0.808 2.391 ( -0.081 0.265 1.437) 1.464 2.419 ( -1.752 0.625 -0.991) 2.108 2.450 ( 1.309 1.416 1.087) 2.213 2.502 ( -0.891 1.541 -1.072) 2.077 2.508 ( -1.475 1.419 -0.231) 2.059 2.523 ( -1.415 1.487 -0.226) 2.065 2.577 ( -1.065 -0.005 0.301) 1.107 2.585 ( -0.781 0.754 -0.290) 1.124 3.517 ( -0.703 -0.163 -0.336) 0.796 3.563 ( 1.085 -0.063 0.757) 1.325 3.635 ( 1.159 -0.661 -0.204) 1.350 3.663 ( 1.509 0.430 0.848) 1.783 4.284 ( -2.816 -0.297 -3.183) 4.260 4.457 ( 0.381 -1.369 1.879) 2.356 4.590 ( -0.309 -3.020 2.638) 4.021 4.689 ( -0.971 0.325 -0.128) 1.032 4.696 ( -0.606 0.367 -0.185) 0.732 4.783 ( -0.434 3.499 -5.753) 6.747 5.152 ( 2.178 -2.456 4.710) 5.741 5.220 ( -0.006 -0.284 -1.374) 1.403======================= Grid point 73 (26/78) =======================q-point: (-0.50 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.641 ( -0.251 0.417 -0.486) 0.688 0.647 ( -3.219 1.218 -2.455) 4.228 0.716 ( 3.855 -2.761 -0.603) 4.780 0.772 ( 1.315 -1.220 0.742) 1.941 0.829 ( 1.033 -0.631 -0.822) 1.463 0.884 ( -1.952 3.806 -0.608) 4.321 0.891 ( -0.069 -0.354 -0.993) 1.056 0.940 ( -0.692 -0.619 2.012) 2.216 0.986 ( 1.572 0.069 3.077) 3.456 1.034 ( -0.307 0.316 2.519) 2.558 1.093 ( 0.398 0.494 -0.449) 0.777 1.116 ( 0.062 0.554 -2.538) 2.599 1.129 ( -0.156 -0.512 -0.290) 0.609 1.161 ( -1.980 0.003 -0.355) 2.011 1.219 ( -0.180 -0.641 -0.831) 1.065 1.251 ( 0.276 -0.240 0.230) 0.432 1.256 ( 0.026 1.287 0.683) 1.458 1.312 ( -0.079 -0.893 1.012) 1.352 1.384 ( -0.484 -1.889 2.261) 2.985 1.408 ( 1.392 -1.052 -1.804) 2.510 1.456 ( 0.475 1.115 -0.419) 1.282 1.585 ( -0.107 0.358 -0.826) 0.906 1.656 ( -0.450 0.953 -1.607) 1.922 1.822 ( -0.075 -0.025 0.871) 0.875 2.205 ( -0.170 0.317 -0.295) 0.465 2.253 ( -0.092 -0.287 0.320) 0.440 2.339 ( 0.587 0.170 0.225) 0.651 2.385 ( -0.205 0.120 0.276) 0.364 2.388 ( -0.080 -2.332 0.338) 2.358 2.404 ( -2.502 3.196 0.202) 4.064 2.420 ( 1.242 -1.854 -0.351) 2.259 2.452 ( 1.033 0.619 1.423) 1.864 2.498 ( -0.480 0.078 -0.399) 0.629 2.507 ( 0.594 0.242 -1.138) 1.306 2.569 ( 0.072 -0.079 0.133) 0.171 2.577 ( -0.189 -0.242 -0.293) 0.424 3.514 ( -0.438 -0.099 -0.037) 0.450 3.572 ( 0.268 -0.095 0.652) 0.711 3.645 ( -0.208 0.078 0.010) 0.222 3.670 ( 0.940 0.279 0.847) 1.296 4.250 ( -2.680 0.080 -3.711) 4.579 4.485 ( 1.651 -0.357 1.994) 2.613 4.624 ( -0.558 1.138 -0.335) 1.311 4.677 ( -0.060 -0.829 0.231) 0.863 4.692 ( 0.213 -0.243 -0.405) 0.518 4.735 ( 0.222 -0.482 -2.464) 2.521 5.168 ( -0.638 1.896 1.078) 2.273 5.242 ( 1.206 -1.389 1.882) 2.632======================= Grid point 74 (27/78) =======================q-point: (-0.38 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.545 ( -4.571 4.853 0.422) 6.680 0.595 ( -4.258 3.054 0.420) 5.257 0.721 ( 0.161 3.245 -5.292) 6.210 0.765 ( -2.795 2.248 -2.224) 4.220 0.831 ( -0.052 1.164 2.971) 3.191 0.852 ( 0.222 -0.363 -0.288) 0.514 0.890 ( -0.584 1.279 4.318) 4.542 0.921 ( -5.353 3.960 1.193) 6.764 0.967 ( 0.707 0.040 -0.975) 1.205 1.025 ( 1.860 -1.001 0.379) 2.146 1.078 ( -0.565 0.676 -1.511) 1.749 1.119 ( 1.959 -0.548 0.689) 2.147 1.129 ( -0.532 -0.026 -1.584) 1.671 1.185 ( -1.560 -2.681 0.491) 3.140 1.222 ( 0.401 0.473 0.130) 0.633 1.232 ( 0.778 0.113 0.689) 1.046 1.264 ( 0.454 -0.717 -0.416) 0.945 1.344 ( 0.563 -1.402 0.760) 1.692 1.394 ( -2.356 -0.727 2.719) 3.671 1.436 ( -1.005 -1.371 -1.626) 2.353 1.456 ( 2.853 0.200 -1.362) 3.168 1.550 ( -1.135 2.446 -0.605) 2.763 1.634 ( -0.039 0.861 -1.119) 1.413 1.780 ( -2.451 3.331 0.573) 4.176 2.198 ( 0.155 0.195 0.480) 0.541 2.258 ( -0.013 -0.411 -0.165) 0.443 2.328 ( -0.564 1.180 0.535) 1.413 2.344 ( -0.364 0.522 -0.196) 0.666 2.396 ( 1.321 -0.365 0.660) 1.521 2.424 ( -1.264 -2.131 -0.156) 2.483 2.446 ( 0.366 -0.301 1.050) 1.152 2.496 ( -0.038 -0.404 -1.405) 1.462 2.507 ( 3.108 -2.492 0.017) 3.983 2.523 ( 1.556 -1.240 -0.239) 2.004 2.578 ( 0.792 -0.094 0.231) 0.831 2.586 ( 0.442 -0.688 -0.265) 0.859 3.504 ( -1.052 0.556 -0.094) 1.193 3.581 ( 0.384 -0.631 0.573) 0.935 3.634 ( -0.903 0.394 -0.215) 1.009 3.669 ( -0.288 0.454 0.844) 1.000 4.225 ( -1.083 0.043 -2.410) 2.643 4.499 ( 1.534 1.217 1.130) 2.260 4.580 ( -0.238 2.204 2.374) 3.249 4.690 ( 0.782 0.370 -0.198) 0.888 4.695 ( 0.554 -0.500 -0.102) 0.753 4.794 ( 0.831 -4.431 -5.849) 7.385 5.102 ( -2.271 4.136 3.503) 5.877 5.273 ( 1.209 -0.246 0.113) 1.239======================= Grid point 75 (28/78) =======================q-point: (-0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.396 ( -5.956 6.425 2.453) 9.098 0.470 ( -6.236 5.468 1.446) 8.419 0.604 ( -2.905 5.297 -5.556) 8.207 0.676 ( -7.474 11.096 4.444) 14.097 0.688 ( -4.313 3.391 -2.725) 6.126 0.799 ( -0.609 1.445 2.281) 2.768 0.844 ( -0.198 0.929 1.522) 1.794 0.935 ( 0.428 -1.639 1.198) 2.075 1.017 ( 2.287 -1.984 -3.539) 4.657 1.021 ( -2.228 0.256 -1.325) 2.605 1.087 ( 2.044 -0.590 -1.174) 2.430 1.128 ( -0.177 -0.421 -1.518) 1.585 1.146 ( 1.312 0.473 1.597) 2.120 1.191 ( 0.813 -0.115 -1.158) 1.420 1.207 ( -2.653 -0.954 1.034) 3.003 1.277 ( 2.041 -1.062 0.580) 2.372 1.289 ( 0.489 -0.832 0.498) 1.086 1.355 ( 0.273 -0.358 0.102) 0.462 1.389 ( -2.881 -1.141 3.430) 4.623 1.431 ( 0.013 3.265 -1.209) 3.482 1.484 ( 0.458 -1.966 -0.823) 2.180 1.510 ( -0.983 -0.866 0.099) 1.314 1.616 ( -0.492 1.264 -0.357) 1.402 1.686 ( -2.024 3.423 -0.714) 4.040 2.204 ( 0.327 -0.243 1.834) 1.879 2.275 ( 0.639 -1.304 -0.716) 1.619 2.317 ( -0.338 0.465 0.284) 0.641 2.343 ( 1.029 -0.239 -0.148) 1.066 2.413 ( -0.455 -0.748 1.201) 1.486 2.446 ( -0.337 -1.005 -0.161) 1.072 2.460 ( 0.092 -1.107 -0.597) 1.261 2.492 ( -0.356 0.146 -1.087) 1.154 2.553 ( 0.602 -0.110 -0.179) 0.638 2.566 ( 1.766 -1.041 0.291) 2.071 2.598 ( 0.653 -0.571 -0.216) 0.894 2.601 ( 1.221 -1.130 0.209) 1.676 3.483 ( -0.540 0.678 -0.128) 0.877 3.603 ( 0.822 -1.002 0.080) 1.299 3.623 ( -0.517 -0.242 -0.596) 0.825 3.654 ( -0.943 0.579 0.661) 1.289 4.213 ( -0.744 0.323 -0.666) 1.049 4.463 ( -0.130 3.552 -0.195) 3.560 4.556 ( -0.897 1.438 5.252) 5.519 4.686 ( -0.438 0.882 0.042) 0.986 4.712 ( 0.979 -0.420 -0.558) 1.202 4.788 ( -4.324 4.219 -6.237) 8.684 5.055 ( 0.784 -1.811 3.450) 3.974 5.263 ( -0.772 1.347 -2.267) 2.748======================= Grid point 76 (29/78) =======================q-point: (-0.12 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.233 ( -4.267 6.157 4.503) 8.740 0.295 ( -8.037 6.709 4.416) 11.362 0.438 ( -5.336 9.155 11.356) 15.532 0.510 ( -1.209 1.821 -5.515) 5.932 0.562 ( -5.194 4.127 -4.298) 7.904 0.795 ( 2.342 0.195 0.230) 2.361 0.829 ( 0.741 1.165 1.497) 2.037 0.947 ( -2.889 -0.559 -1.180) 3.170 0.991 ( -0.899 0.129 1.156) 1.470 1.065 ( 1.311 -1.442 -4.497) 4.901 1.104 ( 0.149 -0.564 -0.061) 0.586 1.139 ( 0.363 -0.837 -2.425) 2.591 1.145 ( 1.769 0.356 -0.395) 1.848 1.179 ( -3.413 0.451 -2.039) 4.001 1.213 ( 0.233 -0.635 0.778) 1.031 1.287 ( 1.295 0.328 0.211) 1.352 1.314 ( 1.078 0.366 2.071) 2.363 1.349 ( -1.178 2.145 0.160) 2.453 1.387 ( -1.104 -0.182 2.088) 2.369 1.398 ( 0.960 -1.430 0.484) 1.789 1.478 ( -2.118 -0.537 3.477) 4.106 1.556 ( 0.231 -0.499 0.314) 0.633 1.580 ( -0.887 -0.372 -0.607) 1.137 1.654 ( 1.309 0.356 -2.296) 2.667 2.215 ( -0.466 -0.684 2.916) 3.032 2.286 ( -2.440 0.095 0.945) 2.619 2.319 ( 2.215 -0.847 -2.073) 3.150 2.354 ( 0.810 0.466 0.101) 0.940 2.421 ( -1.967 -1.487 0.835) 2.604 2.453 ( 0.476 0.127 0.184) 0.525 2.469 ( 0.276 0.478 -1.469) 1.570 2.492 ( -0.415 -0.409 -1.804) 1.896 2.550 ( 0.735 0.527 0.310) 0.956 2.569 ( 0.116 1.318 0.404) 1.383 2.612 ( 0.253 -0.403 0.341) 0.585 2.633 ( 0.566 -0.986 -0.525) 1.252 3.477 ( 1.391 0.319 0.438) 1.493 3.621 ( -0.056 -0.447 -0.420) 0.616 3.630 ( 0.093 -0.454 -1.086) 1.181 3.650 ( -0.814 -1.577 -0.234) 1.790 4.196 ( -1.396 0.315 1.240) 1.894 4.387 ( -0.115 4.274 -0.874) 4.364 4.474 ( -6.561 6.632 -0.027) 9.328 4.524 ( -7.821 9.364 -0.972) 12.239 4.712 ( 1.198 0.423 -0.144) 1.279 4.741 ( 0.484 -0.686 -0.197) 0.863 5.155 ( 3.049 -4.783 -0.213) 5.676 5.229 ( -0.902 -0.331 -1.991) 2.211======================= Grid point 78 (30/78) =======================q-point: ( 0.12 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.245 ( 1.260 0.000 7.821) 7.922 0.321 ( 6.644 0.000 5.186) 8.428 0.477 ( 13.543 0.000 8.810) 16.156 0.491 ( 2.920 0.000 -5.984) 6.658 0.572 ( 9.379 0.000 -4.968) 10.614 0.821 ( -0.230 -0.000 5.027) 5.033 0.824 ( -0.639 -0.000 -4.779) 4.821 0.971 ( 3.342 0.000 1.668) 3.735 1.023 ( 0.394 0.000 2.216) 2.251 1.033 ( 0.539 0.000 -3.065) 3.112 1.055 ( -0.059 -0.000 -2.780) 2.781 1.107 ( -2.545 -0.000 -3.625) 4.429 1.196 ( -3.278 -0.000 -1.668) 3.678 1.199 ( 0.989 0.000 -2.179) 2.392 1.218 ( 1.930 0.000 0.980) 2.165 1.281 ( -3.009 -0.000 2.406) 3.853 1.293 ( -4.379 -0.000 0.029) 4.380 1.325 ( 6.380 0.000 -1.063) 6.468 1.417 ( 0.329 0.000 -0.857) 0.918 1.443 ( -1.151 -0.000 0.319) 1.195 1.453 ( -0.912 -0.000 4.615) 4.705 1.546 ( 1.277 0.000 1.435) 1.921 1.640 ( 2.287 0.000 -1.335) 2.648 1.668 ( 1.186 0.000 -1.732) 2.100 2.202 ( -2.832 -0.000 2.093) 3.522 2.288 ( 1.413 0.000 0.642) 1.552 2.326 ( 1.712 0.000 -1.622) 2.358 2.383 ( -1.798 -0.000 -2.009) 2.696 2.430 ( 1.671 0.000 1.588) 2.305 2.462 ( 0.057 0.000 1.216) 1.218 2.467 ( -0.182 -0.000 -0.235) 0.297 2.486 ( 1.310 0.000 -1.608) 2.074 2.539 ( -1.052 -0.000 -0.110) 1.057 2.561 ( 0.665 0.000 0.107) 0.674 2.611 ( -0.761 -0.000 0.726) 1.052 2.639 ( -0.586 -0.000 -0.364) 0.690 3.543 ( -0.386 -0.000 -4.477) 4.493 3.565 ( 2.327 0.000 3.287) 4.028 3.624 ( -2.247 -0.000 -0.323) 2.270 3.647 ( -1.444 -0.000 -0.013) 1.445 4.306 ( 3.865 0.000 -0.925) 3.974 4.434 ( 8.007 0.000 -0.632) 8.032 4.456 ( 8.684 0.000 2.688) 9.090 4.465 ( 12.446 0.000 -2.361) 12.668 4.714 ( -1.920 -0.000 -0.859) 2.103 4.721 ( -0.766 -0.000 0.519) 0.925 5.130 ( -1.230 -0.000 -1.223) 1.734 5.226 ( -2.219 -0.000 0.769) 2.349======================= Grid point 79 (31/78) =======================q-point: ( 0.25 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.329 ( 7.126 -4.650 3.784) 9.312 0.447 ( 5.459 -5.327 1.889) 7.858 0.556 ( 5.142 -3.425 -4.150) 7.442 0.648 ( 11.431 -2.575 4.802) 12.664 0.664 ( 7.476 -2.560 -4.162) 8.931 0.823 ( 1.060 -0.495 2.512) 2.771 0.842 ( 0.866 -0.801 1.223) 1.699 0.976 ( 0.562 0.836 1.705) 1.980 1.018 ( -1.613 0.129 -0.954) 1.878 1.040 ( 0.383 -0.278 -2.201) 2.251 1.070 ( -1.148 0.742 -4.682) 4.877 1.093 ( 2.988 -1.529 1.305) 3.601 1.144 ( -2.767 1.301 -1.571) 3.437 1.190 ( -1.240 0.206 -1.679) 2.098 1.226 ( 0.651 0.763 0.991) 1.410 1.253 ( -2.458 -0.087 2.027) 3.188 1.287 ( -0.098 -1.166 1.267) 1.725 1.352 ( 2.392 2.040 -2.676) 4.128 1.402 ( -0.969 1.690 2.251) 2.977 1.415 ( -0.091 1.228 -0.248) 1.256 1.476 ( 1.824 -0.988 2.336) 3.124 1.599 ( 2.848 -3.557 0.540) 4.589 1.644 ( 2.367 1.940 -1.650) 3.477 1.669 ( 0.884 0.317 -1.416) 1.699 2.188 ( -0.343 0.086 1.851) 1.884 2.278 ( 1.050 1.403 0.456) 1.811 2.339 ( -1.751 0.712 -1.218) 2.249 2.353 ( 0.791 0.325 -1.294) 1.551 2.433 ( -0.072 0.575 0.439) 0.727 2.450 ( -0.325 1.289 1.657) 2.124 2.469 ( -0.167 -0.331 -0.898) 0.972 2.490 ( 0.646 0.039 -0.448) 0.788 2.537 ( -1.182 -0.565 -0.041) 1.311 2.580 ( -1.110 -0.777 -0.127) 1.361 2.592 ( -1.321 1.007 0.659) 1.787 2.619 ( -1.051 1.246 -0.137) 1.636 3.518 ( -0.096 0.929 -2.421) 2.595 3.585 ( -0.066 1.227 1.041) 1.610 3.602 ( 0.351 -0.965 0.314) 1.074 3.649 ( -0.602 -0.890 0.332) 1.124 4.344 ( 5.783 1.363 -1.387) 6.101 4.449 ( 8.069 2.072 -0.868) 8.375 4.519 ( 0.930 -0.843 6.868) 6.982 4.666 ( 4.003 -4.692 -0.906) 6.234 4.693 ( -0.980 0.311 -0.160) 1.041 4.740 ( 1.603 -3.524 -2.032) 4.373 5.155 ( 0.590 -0.110 -2.296) 2.373 5.176 ( -0.150 1.276 -0.104) 1.289======================= Grid point 80 (32/78) =======================q-point: ( 0.38 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.513 ( 7.794 -6.315 1.386) 10.127 0.588 ( 4.358 -3.818 1.098) 5.897 0.647 ( 3.935 -2.194 -4.481) 6.355 0.725 ( 3.116 -1.663 -1.667) 3.905 0.812 ( 4.687 -1.831 1.635) 5.291 0.847 ( 2.434 -1.435 2.645) 3.871 0.902 ( 3.178 -2.629 2.635) 4.895 0.971 ( -0.385 0.230 1.478) 1.544 0.988 ( -1.231 0.278 -0.723) 1.454 1.023 ( -0.902 3.055 -3.447) 4.693 1.064 ( 0.090 -1.987 0.351) 2.020 1.085 ( -2.306 0.119 -1.397) 2.699 1.162 ( 1.906 -1.655 0.667) 2.611 1.170 ( -1.741 0.039 -1.766) 2.480 1.220 ( 0.234 1.318 1.747) 2.201 1.249 ( -1.076 0.356 0.921) 1.461 1.306 ( 2.776 1.665 -1.914) 3.760 1.315 ( 0.501 -0.258 0.551) 0.788 1.364 ( -0.866 1.909 1.590) 2.631 1.393 ( 0.039 1.058 0.341) 1.112 1.521 ( 2.601 -0.530 0.063) 2.655 1.604 ( 2.804 3.345 -1.710) 4.688 1.666 ( -0.765 -0.571 -1.181) 1.519 1.720 ( 2.887 -4.528 0.597) 5.403 2.200 ( 0.818 -0.649 1.445) 1.783 2.270 ( 1.105 1.367 -0.738) 1.906 2.307 ( -1.092 -0.709 0.012) 1.302 2.358 ( 1.142 0.282 -0.720) 1.379 2.413 ( -0.482 1.208 0.245) 1.323 2.421 ( -0.813 1.450 0.988) 1.934 2.473 ( 0.020 -0.150 -0.199) 0.250 2.494 ( -0.181 -0.329 -0.573) 0.685 2.520 ( -1.972 1.504 0.242) 2.492 2.548 ( -1.756 2.144 -0.172) 2.777 2.568 ( -0.870 0.180 0.249) 0.923 2.590 ( -0.960 0.715 -0.061) 1.199 3.507 ( 0.053 0.055 -1.030) 1.032 3.575 ( 0.405 0.335 0.745) 0.911 3.619 ( -0.665 -1.111 0.059) 1.297 3.663 ( -0.348 -0.712 0.520) 0.948 4.350 ( 7.300 4.044 -2.970) 8.858 4.494 ( 3.961 -0.377 1.932) 4.423 4.567 ( 4.685 -0.637 4.654) 6.634 4.681 ( -0.935 0.076 0.104) 0.944 4.691 ( -1.002 -0.098 -0.036) 1.008 4.804 ( 0.143 -0.240 -6.135) 6.141 5.133 ( -0.751 -0.649 3.807) 3.934 5.192 ( -1.094 -1.030 -2.099) 2.581======================= Grid point 81 (33/78) =======================q-point: ( 0.50 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.641 ( -0.371 0.529 -1.008) 1.197 0.656 ( 3.711 -1.240 -0.145) 3.915 0.704 ( 4.985 -2.576 -1.549) 5.821 0.780 ( 3.340 -0.874 0.454) 3.482 0.833 ( 0.688 -0.237 0.856) 1.124 0.898 ( 1.735 0.384 -1.097) 2.088 0.929 ( 0.407 0.684 1.275) 1.503 0.938 ( -1.807 3.006 -1.389) 3.772 0.977 ( -0.847 -1.320 0.877) 1.797 1.024 ( 0.317 -1.790 3.197) 3.678 1.078 ( -1.380 -1.433 -1.619) 2.565 1.107 ( 0.196 -1.718 1.663) 2.399 1.136 ( -3.321 1.434 -0.946) 3.739 1.166 ( 0.363 2.845 -2.295) 3.673 1.201 ( 0.733 -1.032 0.390) 1.325 1.239 ( -0.240 0.119 0.358) 0.447 1.300 ( 1.960 1.689 -0.254) 2.600 1.325 ( -0.029 1.681 1.251) 2.095 1.356 ( 0.846 -1.693 2.153) 2.867 1.406 ( 2.912 -1.165 -1.021) 3.299 1.511 ( 2.002 3.016 -0.457) 3.649 1.598 ( 1.388 0.191 -1.609) 2.133 1.658 ( -0.234 0.345 -0.998) 1.081 1.801 ( -0.147 -2.360 0.714) 2.470 2.218 ( 0.921 0.212 0.255) 0.979 2.251 ( -0.329 0.297 -0.172) 0.476 2.338 ( 0.814 -1.571 -0.061) 1.770 2.370 ( 1.156 0.300 0.535) 1.308 2.398 ( 0.572 0.715 1.122) 1.448 2.405 ( 1.337 -0.890 -0.609) 1.718 2.446 ( -2.278 3.447 0.006) 4.131 2.470 ( 0.025 0.607 0.883) 1.072 2.492 ( -0.783 0.062 -0.937) 1.222 2.511 ( -0.277 0.454 -0.476) 0.714 2.568 ( 0.074 -0.228 0.238) 0.338 2.575 ( -0.108 0.107 -0.264) 0.304 3.507 ( -0.155 -0.148 -0.036) 0.217 3.576 ( 0.099 0.140 0.657) 0.679 3.628 ( -1.486 -0.828 0.137) 1.707 3.660 ( -1.943 -0.176 -0.007) 1.951 4.337 ( 8.842 5.050 -2.133) 10.404 4.553 ( 5.775 -0.864 0.597) 5.869 4.632 ( 5.867 0.132 2.945) 6.566 4.667 ( -0.380 0.929 -0.655) 1.199 4.684 ( -0.577 -0.262 -0.243) 0.678 4.759 ( 0.010 2.770 -3.680) 4.606 5.151 ( -3.491 -1.594 0.554) 3.878 5.199 ( -2.325 -2.739 1.668) 3.960======================= Grid point 82 (34/78) =======================q-point: (-0.38 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.583 ( -2.805 3.580 0.765) 4.611 0.646 ( 0.759 3.807 0.031) 3.882 0.760 ( 0.533 1.240 -4.766) 4.953 0.789 ( 1.320 2.408 -0.301) 2.763 0.845 ( 0.111 -0.324 0.657) 0.741 0.872 ( 0.417 2.153 0.081) 2.195 0.911 ( 0.876 0.614 2.372) 2.602 0.926 ( 0.588 0.444 -1.093) 1.318 0.987 ( -2.941 1.000 1.338) 3.382 1.033 ( 1.366 -1.238 1.416) 2.325 1.068 ( -2.238 1.880 -0.679) 3.001 1.099 ( -1.457 -1.888 -1.145) 2.646 1.137 ( -0.338 -0.751 -0.710) 1.087 1.140 ( 0.954 -0.216 0.645) 1.172 1.217 ( -0.556 -0.797 0.480) 1.084 1.226 ( -1.523 0.139 -0.376) 1.575 1.288 ( 1.872 1.564 -0.213) 2.449 1.319 ( 0.667 -1.014 0.376) 1.271 1.382 ( -0.115 0.120 3.358) 3.362 1.440 ( 0.867 1.106 -0.732) 1.585 1.495 ( 3.968 0.514 -1.593) 4.307 1.585 ( -0.551 1.430 -1.606) 2.220 1.652 ( 1.677 1.083 -0.228) 2.009 1.797 ( -2.966 1.150 0.514) 3.222 2.215 ( 1.176 0.648 0.030) 1.343 2.254 ( -0.008 -0.413 0.242) 0.478 2.348 ( 0.405 1.307 0.586) 1.489 2.364 ( -0.520 1.359 0.495) 1.537 2.381 ( -0.814 -0.730 0.353) 1.149 2.414 ( 2.176 0.191 0.184) 2.192 2.440 ( -0.579 -0.077 0.545) 0.799 2.480 ( 0.117 -0.894 -0.971) 1.325 2.495 ( 2.083 -1.667 -0.170) 2.673 2.517 ( 0.684 -0.968 -0.649) 1.351 2.576 ( 0.313 -0.463 -0.418) 0.698 2.584 ( 0.947 -0.482 0.365) 1.124 3.503 ( -0.744 0.309 0.651) 1.035 3.576 ( 0.237 -0.191 0.184) 0.355 3.620 ( -1.916 -0.164 0.153) 1.929 3.642 ( -3.084 -0.612 -0.389) 3.168 4.334 ( 10.180 5.285 0.012) 11.469 4.606 ( 6.458 2.780 -0.203) 7.034 4.634 ( 3.547 3.974 0.287) 5.334 4.681 ( 0.425 -1.422 0.562) 1.587 4.695 ( 0.489 -1.036 -0.934) 1.478 4.730 ( 0.340 -1.061 -2.473) 2.713 5.121 ( -4.597 0.683 1.525) 4.892 5.240 ( -2.080 -3.052 0.517) 3.729======================= Grid point 83 (35/78) =======================q-point: (-0.25 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.473 ( -2.356 6.183 2.854) 7.206 0.551 ( -0.823 6.623 0.696) 6.710 0.670 ( -1.826 5.227 -5.098) 7.526 0.721 ( -2.040 4.874 -2.679) 5.924 0.808 ( -4.331 6.918 2.823) 8.637 0.820 ( -1.164 2.206 2.749) 3.711 0.873 ( 1.765 1.251 -0.868) 2.331 0.920 ( 0.212 -0.462 0.151) 0.531 0.994 ( 2.069 -1.618 -2.901) 3.913 1.028 ( 0.176 1.590 1.436) 2.150 1.090 ( 1.889 -1.575 0.367) 2.487 1.104 ( -1.540 -0.935 -1.998) 2.690 1.146 ( -1.941 -1.258 -0.033) 2.314 1.165 ( 1.472 -0.692 1.472) 2.194 1.209 ( -1.046 -0.138 -1.688) 1.990 1.245 ( -1.004 -2.612 1.303) 3.087 1.285 ( 1.795 0.112 1.083) 2.099 1.362 ( -0.891 1.223 3.176) 3.518 1.375 ( 1.418 -2.016 -0.794) 2.589 1.407 ( -1.505 -0.278 -0.990) 1.823 1.511 ( 1.932 2.660 -1.323) 3.544 1.545 ( 0.608 2.019 -0.216) 2.120 1.645 ( 2.123 1.853 -0.273) 2.832 1.720 ( -3.618 3.136 -0.013) 4.788 2.220 ( 1.041 0.486 1.245) 1.694 2.265 ( 0.948 -0.619 -0.578) 1.271 2.324 ( -0.872 1.228 1.124) 1.879 2.357 ( 1.626 0.013 0.887) 1.852 2.384 ( -1.634 -0.431 -0.692) 1.826 2.436 ( -1.030 -0.966 0.734) 1.592 2.439 ( 1.264 -0.798 -0.206) 1.509 2.482 ( -0.384 -0.216 -1.322) 1.394 2.547 ( 0.874 -1.597 -0.415) 1.867 2.555 ( 1.227 -1.676 -0.535) 2.144 2.587 ( 0.591 -0.675 0.134) 0.908 2.603 ( 0.664 -0.424 0.344) 0.859 3.491 ( -0.145 0.431 1.232) 1.314 3.591 ( 0.600 -0.855 -0.510) 1.163 3.605 ( -1.779 -0.273 -0.126) 1.804 3.624 ( -2.713 -0.622 -0.763) 2.886 4.329 ( 8.641 5.757 2.226) 10.619 4.576 ( 2.569 5.972 -0.714) 6.540 4.587 ( 0.232 2.682 2.436) 3.630 4.695 ( -0.236 0.362 -0.130) 0.452 4.702 ( -0.114 -0.984 -0.098) 0.996 4.786 ( 1.758 -2.195 -6.666) 7.235 5.055 ( -3.266 2.143 4.963) 6.316 5.250 ( -2.563 -0.510 -2.143) 3.380======================= Grid point 84 (36/78) =======================q-point: (-0.12 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.349 ( 0.452 7.079 4.581) 8.444 0.408 ( -0.169 8.643 2.724) 9.064 0.563 ( -0.155 4.907 -5.113) 7.089 0.580 ( -1.383 6.888 -1.836) 7.261 0.640 ( -0.285 8.661 2.862) 9.126 0.804 ( -0.441 0.194 3.886) 3.916 0.872 ( 2.522 0.943 -2.965) 4.005 0.915 ( -1.900 0.003 0.842) 2.078 1.009 ( 2.219 0.963 0.290) 2.436 1.044 ( 1.440 -1.138 -3.287) 3.765 1.094 ( -1.254 -0.337 -0.972) 1.622 1.113 ( -0.372 -0.149 -1.602) 1.651 1.137 ( -1.997 -0.967 -0.360) 2.248 1.196 ( 1.396 0.661 1.238) 1.980 1.203 ( 0.556 -0.410 -2.438) 2.534 1.276 ( -0.344 -1.886 -0.503) 1.982 1.329 ( 0.325 -0.064 2.453) 2.475 1.333 ( -2.490 -1.731 4.025) 5.040 1.371 ( -0.905 -0.581 0.951) 1.436 1.442 ( 1.091 3.445 -0.122) 3.615 1.487 ( -1.342 0.439 -0.675) 1.565 1.502 ( 1.626 -1.552 -0.824) 2.394 1.611 ( 0.500 3.029 0.838) 3.182 1.672 ( 0.689 0.727 -1.475) 1.783 2.213 ( -1.159 0.481 2.167) 2.504 2.279 ( 0.473 0.805 0.426) 1.026 2.312 ( -0.610 -1.334 -0.283) 1.494 2.356 ( -0.128 0.300 -0.681) 0.755 2.393 ( 0.226 -0.584 1.185) 1.340 2.446 ( -0.739 -1.482 -1.150) 2.016 2.466 ( 0.399 -0.516 -0.383) 0.757 2.480 ( 0.316 -0.044 -0.922) 0.976 2.563 ( 0.407 -0.302 0.381) 0.634 2.582 ( 0.027 -0.425 -0.378) 0.570 2.607 ( 0.009 -0.565 0.156) 0.586 2.616 ( 0.176 -0.938 0.043) 0.955 3.500 ( 2.023 -0.160 1.981) 2.836 3.588 ( -3.573 -0.495 -1.546) 3.925 3.602 ( -0.626 -0.759 -0.782) 1.257 3.627 ( 1.167 -0.752 -0.962) 1.689 4.297 ( 4.212 5.058 4.083) 7.745 4.455 ( -3.175 5.711 -2.822) 7.118 4.545 ( -0.899 3.053 3.352) 4.623 4.656 ( 0.886 5.999 -0.591) 6.093 4.721 ( -0.457 -1.227 -0.357) 1.357 4.756 ( 2.025 4.191 -2.679) 5.370 5.073 ( 0.125 -4.994 2.702) 5.679 5.214 ( -1.455 1.165 -3.946) 4.364======================= Grid point 87 (37/78) =======================q-point: ( 0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.373 ( 9.823 0.000 1.736) 9.975 0.456 ( 6.114 0.000 3.403) 6.997 0.569 ( 6.965 0.000 -3.407) 7.754 0.674 ( 3.362 0.000 -6.866) 7.645 0.764 ( 13.049 0.000 4.042) 13.660 0.835 ( -0.853 -0.000 4.870) 4.944 0.854 ( 2.971 0.000 2.582) 3.936 0.997 ( 0.274 0.000 -0.208) 0.344 0.998 ( -0.648 -0.000 -1.899) 2.006 1.009 ( -4.024 -0.000 -0.179) 4.028 1.089 ( 3.423 0.000 -4.575) 5.714 1.105 ( 1.318 0.000 2.160) 2.530 1.125 ( -2.654 -0.000 -1.963) 3.301 1.169 ( -2.204 -0.000 -2.320) 3.200 1.228 ( -1.029 -0.000 1.802) 2.075 1.257 ( 1.933 0.000 1.410) 2.392 1.292 ( 2.648 0.000 0.900) 2.797 1.371 ( -1.342 -0.000 -3.242) 3.509 1.398 ( -1.136 -0.000 -1.378) 1.786 1.468 ( 3.092 0.000 2.529) 3.995 1.472 ( 0.243 0.000 3.812) 3.820 1.593 ( 2.991 0.000 0.244) 3.001 1.644 ( -0.130 -0.000 -1.966) 1.971 1.711 ( 3.028 0.000 -1.738) 3.491 2.193 ( 0.331 0.000 1.721) 1.753 2.297 ( -1.310 -0.000 1.045) 1.676 2.342 ( -0.692 0.000 -1.691) 1.828 2.342 ( 0.130 0.000 -1.650) 1.655 2.438 ( -0.694 -0.000 -0.506) 0.859 2.456 ( -1.060 -0.000 -0.629) 1.233 2.464 ( -0.636 -0.000 1.956) 2.057 2.491 ( -0.044 -0.000 -0.376) 0.378 2.524 ( -0.516 -0.000 0.245) 0.571 2.559 ( -1.040 -0.000 -0.053) 1.042 2.589 ( -1.731 -0.000 0.791) 1.903 2.620 ( -1.292 -0.000 0.090) 1.295 3.533 ( 0.848 0.000 -2.554) 2.692 3.591 ( -0.238 -0.000 1.036) 1.063 3.592 ( -0.617 -0.000 -1.350) 1.484 3.637 ( 0.316 0.000 0.881) 0.936 4.394 ( 4.683 0.000 -0.130) 4.685 4.515 ( -2.551 -0.000 8.938) 9.295 4.588 ( 7.145 0.000 -0.070) 7.146 4.649 ( 5.767 0.000 -1.999) 6.104 4.700 ( 0.372 0.000 0.500) 0.623 4.700 ( -0.545 -0.000 -1.749) 1.832 5.171 ( 5.250 0.000 -5.138) 7.346 5.189 ( -1.571 -0.000 0.683) 1.713======================= Grid point 88 (38/78) =======================q-point: ( 0.38 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.511 ( 10.418 -3.769 0.406) 11.087 0.558 ( 5.157 -4.072 2.416) 7.001 0.650 ( 6.093 -1.523 -3.267) 7.079 0.707 ( 2.513 -1.940 -3.963) 5.078 0.835 ( -0.995 -0.206 3.594) 3.735 0.869 ( 5.355 0.085 3.125) 6.201 0.896 ( 2.865 -1.640 2.742) 4.291 0.967 ( -1.181 0.217 0.438) 1.278 0.985 ( -1.407 0.245 -1.976) 2.438 1.012 ( -1.818 -1.945 -0.516) 2.712 1.067 ( -1.314 2.762 -2.233) 3.787 1.092 ( 0.946 1.416 0.618) 1.812 1.146 ( -1.667 -0.192 -1.761) 2.433 1.154 ( 3.261 -1.420 -1.268) 3.776 1.241 ( 2.236 0.278 1.292) 2.597 1.275 ( 1.820 0.535 1.644) 2.511 1.319 ( 2.105 -0.144 0.478) 2.163 1.344 ( -0.335 0.498 -2.043) 2.129 1.369 ( -1.154 1.554 -1.136) 2.244 1.450 ( 0.882 2.359 3.405) 4.235 1.515 ( 0.495 -1.796 1.163) 2.196 1.637 ( 0.178 -0.840 -1.074) 1.375 1.655 ( 1.976 -1.449 -1.198) 2.728 1.715 ( 2.865 1.405 -1.329) 3.457 2.200 ( 0.459 -0.184 1.763) 1.831 2.284 ( -2.003 -0.103 -0.512) 2.070 2.309 ( 1.030 1.257 -0.140) 1.631 2.359 ( 0.307 -0.678 -1.562) 1.731 2.416 ( -1.222 0.596 -0.244) 1.381 2.446 ( -0.886 1.085 1.300) 1.911 2.458 ( -0.666 -0.785 -0.814) 1.313 2.489 ( -0.357 0.144 0.124) 0.404 2.521 ( -0.798 0.005 0.309) 0.856 2.549 ( -2.028 0.093 -0.230) 2.043 2.568 ( -1.099 0.611 0.638) 1.410 2.596 ( -1.245 1.045 0.169) 1.634 3.525 ( 1.420 1.223 -1.150) 2.199 3.583 ( 0.214 0.337 -0.567) 0.693 3.595 ( -0.755 -0.651 0.118) 1.004 3.651 ( 0.398 -0.554 0.051) 0.684 4.444 ( 4.051 -0.924 0.283) 4.165 4.502 ( -1.602 0.341 6.637) 6.836 4.642 ( 7.390 0.071 0.322) 7.398 4.673 ( -0.940 -0.149 0.133) 0.961 4.683 ( 0.456 -0.501 -0.026) 0.678 4.762 ( 0.699 -3.210 -3.076) 4.501 5.146 ( -1.119 2.676 0.159) 2.905 5.193 ( 1.752 1.636 -3.129) 3.942======================= Grid point 89 (39/78) =======================q-point: ( 0.50 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.643 ( 1.143 -0.469 -0.387) 1.295 0.671 ( 8.148 -3.414 0.214) 8.837 0.712 ( 4.115 -1.020 -1.185) 4.402 0.778 ( 3.158 -3.138 0.516) 4.482 0.838 ( 0.269 -0.222 1.539) 1.578 0.904 ( -0.116 -1.272 1.432) 1.919 0.930 ( 0.290 -0.779 0.242) 0.866 0.954 ( -2.012 0.708 -2.925) 3.621 0.985 ( 1.108 -0.118 0.862) 1.409 1.004 ( -0.705 1.717 -0.349) 1.889 1.032 ( -1.533 -1.231 -1.723) 2.614 1.081 ( -0.633 -0.360 1.936) 2.068 1.131 ( -0.188 0.439 -0.426) 0.640 1.201 ( 1.982 -0.522 0.662) 2.154 1.219 ( -0.948 2.974 -0.580) 3.175 1.271 ( 1.979 1.975 -0.072) 2.796 1.328 ( -0.088 1.362 -0.394) 1.421 1.344 ( 1.100 -0.353 2.197) 2.482 1.368 ( 3.275 -0.720 -0.989) 3.496 1.428 ( 1.887 1.270 2.427) 3.326 1.545 ( -0.989 -1.263 -0.236) 1.621 1.616 ( 0.168 2.388 -2.950) 3.799 1.674 ( 2.094 0.373 -0.327) 2.152 1.750 ( -0.118 -2.589 0.105) 2.594 2.214 ( -0.194 -0.792 1.342) 1.570 2.255 ( -1.202 0.851 -1.155) 1.872 2.327 ( 1.535 -1.043 0.668) 1.972 2.379 ( 1.574 -1.030 -0.919) 2.094 2.405 ( -0.040 0.143 -0.185) 0.237 2.424 ( 0.670 0.884 1.431) 1.811 2.466 ( -1.583 -0.635 -0.868) 1.914 2.470 ( -0.559 1.198 -0.129) 1.328 2.502 ( -0.303 1.471 0.183) 1.513 2.516 ( -1.633 0.895 -0.108) 1.865 2.563 ( 0.104 -0.375 0.283) 0.482 2.574 ( -0.679 0.293 0.058) 0.742 3.517 ( 1.041 0.898 -0.127) 1.381 3.581 ( 0.374 0.190 0.172) 0.453 3.602 ( -0.784 -0.763 0.125) 1.101 3.646 ( -1.489 0.592 -0.828) 1.804 4.496 ( 7.289 2.061 0.395) 7.585 4.519 ( -0.492 -3.217 4.194) 5.309 4.658 ( 0.169 0.113 -0.912) 0.934 4.672 ( -0.632 -0.198 -0.155) 0.680 4.772 ( 8.951 -0.795 2.978) 9.467 4.795 ( 3.220 -0.336 -5.188) 6.115 5.088 ( -4.172 0.854 -0.137) 4.261 5.142 ( -4.066 1.314 -0.547) 4.308======================= Grid point 90 (40/78) =======================q-point: ( 0.62 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.622 ( -0.505 2.294 1.344) 2.707 0.719 ( 2.004 2.349 0.679) 3.161 0.768 ( 1.275 -0.282 -3.669) 3.894 0.834 ( 1.682 -1.407 0.596) 2.273 0.864 ( 2.938 1.895 1.857) 3.959 0.896 ( -2.095 1.296 -2.409) 3.446 0.930 ( 0.397 -0.405 -0.572) 0.806 0.957 ( 1.850 0.890 0.699) 2.169 0.969 ( 1.374 -0.010 -2.010) 2.435 1.001 ( -2.235 -1.445 1.800) 3.213 1.034 ( -2.127 -2.092 -1.527) 3.351 1.093 ( -1.158 -0.672 1.794) 2.238 1.119 ( -0.211 0.704 2.447) 2.555 1.156 ( -0.261 1.833 -2.233) 2.901 1.212 ( 0.551 0.474 0.358) 0.810 1.237 ( -0.452 2.434 -0.404) 2.509 1.314 ( 0.134 0.551 0.935) 1.094 1.340 ( 0.637 1.415 0.480) 1.624 1.402 ( 1.750 0.383 3.413) 3.854 1.460 ( 2.739 -0.611 -1.320) 3.101 1.533 ( -0.343 0.921 -0.839) 1.292 1.579 ( -0.655 0.576 -2.527) 2.674 1.697 ( 3.729 0.311 0.073) 3.743 1.767 ( -3.470 -0.961 0.157) 3.604 2.227 ( 0.120 -0.577 0.296) 0.660 2.239 ( -0.569 -0.249 -0.006) 0.621 2.359 ( 1.050 -0.696 0.785) 1.485 2.380 ( 0.076 1.446 0.928) 1.720 2.397 ( -0.790 1.052 -0.013) 1.316 2.438 ( 1.539 0.664 0.249) 1.694 2.450 ( 0.924 0.623 -0.041) 1.115 2.465 ( 0.400 -0.758 -0.721) 1.120 2.482 ( -0.727 -0.569 -0.410) 1.010 2.501 ( -0.281 -0.512 -0.423) 0.722 2.571 ( 0.141 -0.353 -0.112) 0.396 2.579 ( 0.305 -0.801 0.131) 0.867 3.510 ( 0.326 0.727 0.807) 1.134 3.580 ( 0.239 0.330 0.369) 0.550 3.603 ( -0.928 -0.051 0.163) 0.943 3.612 ( -2.135 0.236 -1.355) 2.540 4.515 ( 7.309 3.781 2.894) 8.723 4.604 ( 0.508 -5.043 1.002) 5.167 4.655 ( 0.814 0.469 -1.141) 1.478 4.676 ( -0.141 -0.743 -0.293) 0.811 4.767 ( 3.189 4.173 -2.668) 5.891 4.849 ( 10.286 7.072 -0.102) 12.483 5.041 ( -7.059 -3.423 -0.419) 7.856 5.131 ( -5.293 -5.058 0.792) 7.364======================= Grid point 91 (41/78) =======================q-point: (-0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.569 ( 0.907 4.372 2.964) 5.360 0.664 ( 0.590 5.002 0.603) 5.072 0.729 ( -0.329 3.584 -4.159) 5.500 0.794 ( -1.779 4.192 -2.503) 5.197 0.846 ( 0.073 2.485 0.661) 2.572 0.868 ( -0.330 1.868 1.058) 2.172 0.915 ( -0.817 -0.201 -1.154) 1.428 0.919 ( -0.014 2.717 -0.044) 2.717 0.995 ( 1.677 -0.528 0.391) 1.801 1.044 ( -1.616 -1.824 -2.323) 3.367 1.055 ( 2.559 -1.618 1.535) 3.394 1.087 ( -1.544 -0.045 1.392) 2.079 1.123 ( 1.011 -0.976 0.646) 1.546 1.158 ( 0.217 -0.830 -0.323) 0.916 1.188 ( -0.420 1.004 0.196) 1.106 1.218 ( 0.044 -0.375 -0.078) 0.386 1.314 ( 0.544 0.576 0.419) 0.896 1.329 ( -0.219 -1.092 -0.414) 1.188 1.392 ( -0.640 1.955 3.544) 4.098 1.439 ( -0.541 2.776 -0.424) 2.860 1.528 ( -2.080 -0.037 -1.989) 2.878 1.579 ( 2.992 0.143 -1.581) 3.387 1.715 ( -0.006 1.460 0.533) 1.554 1.727 ( -0.101 1.838 -0.046) 1.842 2.234 ( 0.084 0.313 0.595) 0.677 2.252 ( 0.078 -1.380 -0.243) 1.404 2.347 ( -0.991 1.792 1.473) 2.522 2.371 ( 0.140 0.362 0.998) 1.070 2.384 ( 1.151 0.262 -0.058) 1.182 2.417 ( -1.134 0.962 -0.271) 1.512 2.444 ( 0.319 0.134 0.443) 0.562 2.476 ( 0.378 -0.230 -1.358) 1.428 2.511 ( -0.500 -2.416 -0.332) 2.490 2.529 ( 0.330 -1.851 -0.775) 2.034 2.581 ( 0.161 -0.557 0.196) 0.612 2.595 ( -0.054 -0.743 0.080) 0.749 3.502 ( 0.322 0.530 1.633) 1.747 3.574 ( -1.364 -0.209 -1.156) 1.801 3.597 ( 0.654 -0.008 0.223) 0.691 3.604 ( -0.102 -0.240 -0.571) 0.628 4.498 ( 2.724 4.820 4.956) 7.431 4.639 ( 1.385 2.660 -0.559) 3.050 4.677 ( -0.406 -1.035 0.330) 1.160 4.687 ( -2.372 2.233 -1.720) 3.684 4.717 ( 0.187 2.000 -0.958) 2.226 4.746 ( 0.365 1.468 -4.067) 4.340 5.069 ( 0.824 -0.513 3.616) 3.744 5.185 ( -2.100 -4.049 -1.694) 4.866======================= Grid point 92 (42/78) =======================q-point: (-0.12 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.494 ( 2.589 6.591 3.383) 7.848 0.566 ( 1.615 6.831 1.749) 7.234 0.646 ( 1.301 4.508 -5.142) 6.961 0.688 ( 1.211 5.860 -3.609) 6.988 0.786 ( 0.778 5.459 1.317) 5.669 0.823 ( 0.203 1.695 2.571) 3.086 0.888 ( -0.248 0.967 -0.655) 1.194 0.924 ( 1.587 0.045 1.507) 2.189 1.020 ( 0.878 -1.032 -2.412) 2.767 1.046 ( -0.922 -0.261 -2.057) 2.269 1.078 ( -0.857 -0.290 1.205) 1.507 1.099 ( 1.374 -0.945 1.018) 1.954 1.128 ( -0.006 1.471 -0.563) 1.575 1.187 ( 1.324 -2.644 -1.771) 3.447 1.198 ( -0.336 -0.888 2.326) 2.513 1.233 ( -0.367 -1.139 -0.574) 1.327 1.303 ( -0.456 -0.203 1.328) 1.419 1.343 ( -2.147 2.028 2.985) 4.199 1.364 ( -2.427 -0.479 -1.062) 2.692 1.412 ( 1.995 -2.139 -0.736) 3.016 1.489 ( -2.359 1.101 -0.791) 2.720 1.565 ( 0.195 3.636 -0.420) 3.665 1.674 ( -0.322 0.374 -0.449) 0.667 1.708 ( 3.803 3.891 0.089) 5.441 2.218 ( -1.358 0.955 0.969) 1.922 2.275 ( -1.116 -1.175 -0.271) 1.643 2.311 ( 0.574 1.483 0.797) 1.779 2.361 ( -0.901 0.057 0.851) 1.241 2.390 ( -0.592 0.578 -0.205) 0.853 2.416 ( 1.551 -1.538 0.445) 2.229 2.451 ( -0.894 -0.782 -0.361) 1.241 2.486 ( 1.345 -0.300 -1.042) 1.728 2.546 ( -0.765 -1.875 -0.299) 2.047 2.550 ( -1.240 -1.562 -0.684) 2.109 2.594 ( -0.485 -0.680 0.593) 1.025 2.602 ( -0.767 -0.559 -0.075) 0.952 3.513 ( 1.286 -0.467 2.214) 2.603 3.558 ( -1.500 0.165 -1.486) 2.118 3.603 ( 1.437 0.254 -0.688) 1.613 3.625 ( 1.776 -0.923 -0.157) 2.008 4.398 ( -5.064 5.569 3.624) 8.354 4.519 ( -5.186 5.861 -2.332) 8.166 4.591 ( -0.527 2.951 2.532) 3.924 4.695 ( 0.129 -0.738 -0.339) 0.822 4.703 ( 0.203 0.037 0.080) 0.221 4.804 ( 1.387 -2.733 -6.915) 7.564 5.069 ( 2.738 2.483 6.387) 7.379 5.214 ( 0.596 -0.507 -3.212) 3.306======================= Grid point 96 (43/78) =======================q-point: ( 0.38 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.570 ( 4.164 0.000 3.027) 5.148 0.573 ( 10.024 0.000 -0.993) 10.073 0.701 ( 7.706 0.000 -1.586) 7.867 0.712 ( 4.155 0.000 -4.100) 5.838 0.825 ( -1.697 -0.000 4.004) 4.349 0.866 ( -3.263 -0.000 4.330) 5.422 0.925 ( -3.565 -0.000 0.125) 3.567 0.942 ( -2.076 -0.000 -1.407) 2.508 0.981 ( 5.658 0.000 -0.005) 5.658 0.988 ( -1.457 -0.000 0.595) 1.574 1.069 ( -2.336 -0.000 -1.709) 2.894 1.127 ( -0.245 -0.000 -4.651) 4.657 1.138 ( 1.754 0.000 4.309) 4.653 1.182 ( 6.029 0.000 -2.931) 6.703 1.267 ( 1.446 0.000 1.007) 1.762 1.303 ( 1.705 0.000 2.197) 2.781 1.337 ( 0.786 0.000 -1.763) 1.931 1.340 ( 2.031 0.000 0.326) 2.057 1.377 ( -0.299 -0.000 -1.650) 1.677 1.481 ( -2.825 -0.000 1.235) 3.083 1.484 ( -0.465 -0.000 3.963) 3.990 1.643 ( 2.019 0.000 0.226) 2.032 1.648 ( 1.195 0.000 -1.763) 2.130 1.750 ( 1.684 0.000 -2.479) 2.996 2.207 ( 0.240 0.000 1.710) 1.727 2.265 ( -1.346 -0.000 -0.180) 1.358 2.323 ( -0.538 -0.000 0.026) 0.539 2.350 ( 1.031 0.000 -2.017) 2.265 2.409 ( -1.860 -0.000 -0.504) 1.927 2.424 ( -1.882 -0.000 -0.466) 1.939 2.456 ( -0.695 -0.000 1.287) 1.463 2.491 ( 0.145 0.000 -0.050) 0.153 2.512 ( -0.913 -0.000 -0.076) 0.917 2.529 ( -1.810 -0.000 -0.121) 1.814 2.566 ( -0.717 -0.000 0.848) 1.111 2.596 ( -1.185 -0.000 0.191) 1.200 3.550 ( 1.116 0.000 -0.440) 1.200 3.584 ( -0.489 -0.000 0.104) 0.500 3.594 ( 1.447 0.000 -1.913) 2.399 3.651 ( 0.617 0.000 -0.424) 0.748 4.458 ( 1.987 0.000 2.031) 2.841 4.478 ( -4.524 -0.000 9.316) 10.356 4.665 ( -0.532 -0.000 -0.646) 0.837 4.675 ( 2.158 0.000 -0.989) 2.374 4.710 ( 1.279 0.000 -2.824) 3.100 4.715 ( 0.839 0.000 0.322) 0.898 5.167 ( -1.051 -0.000 -0.326) 1.100 5.239 ( 3.123 0.000 -4.119) 5.169======================= Grid point 97 (44/78) =======================q-point: ( 0.50 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.631 ( 1.110 -2.350 1.605) 3.055 0.682 ( 6.841 -3.020 -1.830) 7.698 0.751 ( 4.523 -0.078 0.487) 4.550 0.763 ( 3.753 -0.140 -0.156) 3.759 0.825 ( -1.160 -1.027 2.061) 2.578 0.866 ( -2.707 -2.305 2.939) 4.613 0.897 ( -0.951 -1.150 -1.167) 1.894 0.915 ( -3.620 -0.736 -0.678) 3.756 0.982 ( -0.984 -0.890 0.712) 1.506 1.028 ( -1.899 1.428 -1.195) 2.659 1.041 ( 4.174 0.405 -1.245) 4.375 1.093 ( -0.540 2.107 -3.357) 3.999 1.156 ( 1.512 0.636 2.576) 3.054 1.212 ( 1.450 0.908 0.571) 1.804 1.262 ( 1.033 1.330 -0.831) 1.878 1.317 ( 1.087 0.904 1.807) 2.295 1.346 ( 0.183 -0.023 -1.506) 1.518 1.360 ( 0.665 1.449 -0.344) 1.631 1.372 ( 3.095 -1.446 0.037) 3.416 1.468 ( -0.814 -0.017 2.144) 2.294 1.483 ( -2.655 -1.305 2.069) 3.610 1.649 ( 1.266 0.761 -1.949) 2.445 1.676 ( 0.467 -1.356 0.224) 1.452 1.741 ( 0.489 1.120 -2.207) 2.522 2.207 ( -0.384 0.131 1.494) 1.548 2.255 ( -0.457 0.371 -0.709) 0.922 2.321 ( 0.026 -0.652 0.586) 0.877 2.368 ( 1.009 -0.990 -1.761) 2.258 2.398 ( -0.332 -0.604 -0.237) 0.729 2.425 ( -1.650 -1.570 -0.511) 2.334 2.446 ( 0.035 0.721 1.337) 1.519 2.486 ( 0.011 0.656 0.028) 0.657 2.507 ( -1.017 -0.116 -0.357) 1.084 2.512 ( -0.944 0.311 -0.260) 1.028 2.562 ( -0.006 0.097 0.673) 0.680 2.578 ( -0.699 0.777 0.203) 1.065 3.548 ( 1.014 1.046 0.107) 1.460 3.583 ( -0.496 -0.297 -0.173) 0.603 3.598 ( 1.574 0.444 -0.944) 1.888 3.646 ( -1.078 0.723 -1.227) 1.786 4.462 ( -2.422 -1.870 6.398) 7.092 4.529 ( 2.299 -3.523 3.909) 5.742 4.659 ( 0.110 0.078 -0.903) 0.913 4.678 ( 0.282 1.019 -0.588) 1.210 4.753 ( 1.208 -3.711 -0.013) 3.903 4.758 ( 1.685 -4.521 -2.585) 5.474 5.120 ( -1.367 3.774 -0.325) 4.027 5.200 ( 0.293 5.452 -3.453) 6.460======================= Grid point 98 (45/78) =======================q-point: (-0.38 -0.62 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.651 ( -0.308 0.244 1.310) 1.368 0.736 ( -1.741 -0.104 -1.738) 2.462 0.781 ( 1.153 0.345 0.839) 1.467 0.815 ( 1.277 -2.941 0.830) 3.312 0.849 ( -1.746 -2.457 0.081) 3.015 0.883 ( -1.899 -0.848 0.809) 2.232 0.917 ( 2.136 -1.993 -1.853) 3.459 0.949 ( -0.223 -1.538 0.442) 1.616 0.986 ( 1.780 0.607 -0.140) 1.886 1.004 ( 0.018 -0.946 -1.725) 1.968 1.027 ( 1.271 2.332 -1.214) 2.920 1.051 ( -2.403 0.619 0.651) 2.566 1.153 ( 1.226 1.303 0.986) 2.043 1.188 ( -1.438 2.022 1.825) 3.080 1.244 ( 1.568 1.580 -1.030) 2.453 1.284 ( -0.102 2.932 -0.582) 2.991 1.335 ( -0.592 1.603 1.089) 2.026 1.346 ( -1.062 -0.381 0.918) 1.455 1.432 ( 2.489 -0.637 1.029) 2.767 1.470 ( 1.425 -0.360 1.539) 2.128 1.493 ( -2.726 -1.936 -0.643) 3.405 1.615 ( 0.303 2.896 -2.866) 4.085 1.705 ( -0.971 -1.404 0.380) 1.748 1.730 ( 0.614 -0.475 -0.983) 1.252 2.208 ( -0.548 -0.679 0.931) 1.276 2.245 ( 0.716 0.549 -0.518) 1.040 2.350 ( 0.197 -1.802 1.009) 2.074 2.389 ( -0.288 -0.606 -0.936) 1.151 2.400 ( 0.058 0.364 0.411) 0.551 2.436 ( -1.524 -1.250 -0.553) 2.047 2.453 ( 0.770 -0.576 0.438) 1.056 2.473 ( 0.661 1.135 0.033) 1.314 2.488 ( 0.510 1.026 -0.243) 1.171 2.499 ( -0.777 0.718 -0.323) 1.106 2.567 ( -0.118 -0.049 0.116) 0.173 2.568 ( 0.210 -0.530 0.216) 0.610 3.537 ( 0.868 1.252 0.913) 1.776 3.584 ( -0.176 -0.304 0.024) 0.352 3.601 ( -2.050 1.194 -0.886) 2.532 3.608 ( 0.842 0.398 -1.046) 1.401 4.513 ( -1.485 -4.290 3.697) 5.855 4.607 ( 3.522 -0.208 3.772) 5.165 4.662 ( 0.761 -0.096 -0.829) 1.129 4.666 ( 0.095 0.251 -0.139) 0.302 4.824 ( 0.007 -4.038 -1.201) 4.213 4.899 ( 0.713 -6.931 -2.367) 7.359 5.023 ( -4.824 3.150 0.421) 5.777 5.060 ( 1.852 8.297 -2.206) 8.783======================= Grid point 99 (46/78) =======================q-point: (-0.25 -0.62 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.645 ( 1.808 1.467 2.312) 3.282 0.702 ( -2.702 0.709 -1.414) 3.131 0.777 ( 0.213 1.660 -0.451) 1.733 0.803 ( -4.027 0.253 -1.943) 4.479 0.866 ( -0.460 1.056 0.961) 1.500 0.898 ( -1.228 0.366 -1.935) 2.320 0.916 ( 1.190 -0.090 0.122) 1.200 0.947 ( -2.355 -0.889 -0.245) 2.529 0.976 ( -0.366 2.854 1.358) 3.181 1.019 ( -1.844 -1.128 -1.312) 2.529 1.048 ( 2.996 -2.564 0.349) 3.959 1.057 ( 1.539 -0.954 0.136) 1.816 1.152 ( 2.196 0.878 2.338) 3.325 1.156 ( 0.632 0.354 -0.259) 0.769 1.221 ( -1.060 1.673 -0.987) 2.213 1.233 ( 1.195 2.267 -0.315) 2.582 1.304 ( -1.798 0.192 0.598) 1.905 1.338 ( -0.654 0.772 1.045) 1.455 1.427 ( -0.699 1.774 3.954) 4.389 1.476 ( -2.119 1.513 -1.095) 2.824 1.494 ( -0.458 -0.212 -1.785) 1.855 1.592 ( 1.889 -0.659 -2.632) 3.306 1.686 ( -4.164 -0.070 0.103) 4.166 1.771 ( 3.086 -0.820 0.223) 3.201 2.223 ( -0.495 -1.041 0.231) 1.176 2.246 ( 1.065 0.248 0.025) 1.094 2.365 ( -1.645 0.926 -0.050) 1.888 2.380 ( 0.726 -0.308 2.122) 2.264 2.398 ( 0.367 0.703 0.134) 0.804 2.433 ( -1.101 0.828 -0.560) 1.487 2.452 ( -2.006 -1.337 -0.296) 2.429 2.461 ( -0.286 1.648 0.152) 1.680 2.478 ( 0.746 -0.486 -0.335) 0.951 2.502 ( 0.409 -0.866 -0.895) 1.311 2.572 ( -0.203 -0.481 0.171) 0.550 2.582 ( 0.109 -0.621 -0.047) 0.632 3.523 ( 0.171 1.060 1.426) 1.785 3.565 ( -0.733 0.488 -0.832) 1.211 3.596 ( 0.850 -0.714 0.075) 1.113 3.613 ( 1.306 0.269 -0.665) 1.490 4.553 ( -3.004 0.398 2.990) 4.257 4.635 ( 0.453 -1.789 2.028) 2.742 4.664 ( -0.163 0.266 -0.724) 0.788 4.675 ( 0.228 -0.652 -0.769) 1.034 4.746 ( -11.186 4.861 -2.148) 12.385 4.828 ( -2.077 7.775 -2.164) 8.333 5.046 ( 0.563 -6.241 -0.184) 6.269 5.104 ( 6.670 -3.225 1.019) 7.479======================= Grid point 100 (47/78) =======================q-point: (-0.12 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.632 ( 4.063 4.250 2.483) 6.382 0.657 ( -0.963 2.386 -0.308) 2.591 0.709 ( -1.474 2.933 -4.186) 5.319 0.763 ( -0.199 2.389 -1.493) 2.825 0.826 ( -0.793 1.207 0.346) 1.485 0.881 ( 1.519 1.917 -0.099) 2.448 0.912 ( -0.189 0.036 -0.348) 0.398 0.939 ( 0.725 1.294 2.405) 2.825 0.970 ( -2.182 -2.937 0.153) 3.662 1.030 ( -1.576 -1.375 0.575) 2.169 1.069 ( 2.295 0.987 0.093) 2.500 1.106 ( 1.212 -1.897 -1.104) 2.507 1.149 ( -0.388 1.471 -1.043) 1.845 1.172 ( 2.144 0.044 1.733) 2.757 1.205 ( 1.273 -0.502 0.767) 1.569 1.219 ( 0.142 0.301 -1.050) 1.101 1.302 ( -2.373 -1.243 -0.640) 2.754 1.313 ( -0.374 0.865 0.738) 1.197 1.382 ( -1.411 2.656 3.283) 4.452 1.424 ( -0.753 1.425 -1.190) 2.004 1.473 ( -2.106 0.290 -1.231) 2.457 1.605 ( -0.782 1.241 -1.187) 1.887 1.662 ( -0.434 -0.870 -0.723) 1.212 1.796 ( 2.682 1.437 0.624) 3.106 2.221 ( -1.138 0.425 -0.052) 1.216 2.254 ( -0.105 -0.355 0.286) 0.467 2.334 ( -0.471 0.853 0.352) 1.036 2.370 ( 0.211 2.088 0.475) 2.151 2.401 ( -0.878 0.946 0.285) 1.322 2.410 ( 1.161 -1.131 1.635) 2.302 2.433 ( -1.090 0.483 -0.531) 1.306 2.472 ( -1.933 -2.690 -0.655) 3.376 2.494 ( 0.099 -0.899 -0.408) 0.992 2.517 ( -0.800 -1.093 -0.932) 1.644 2.577 ( -0.671 -0.542 0.296) 0.912 2.587 ( -0.615 -0.209 -0.164) 0.669 3.518 ( 0.152 -0.019 0.992) 1.004 3.558 ( 0.557 0.340 -0.184) 0.678 3.624 ( 2.155 0.069 -0.526) 2.220 3.627 ( 2.039 -0.970 0.318) 2.281 4.422 ( -10.828 5.417 -0.200) 12.109 4.544 ( -7.336 4.063 0.399) 8.395 4.648 ( -1.375 2.483 0.693) 2.921 4.681 ( 0.003 -1.010 0.405) 1.088 4.693 ( -0.827 -1.041 -1.334) 1.883 4.738 ( 0.502 -0.861 -2.919) 3.085 5.137 ( 3.003 -1.194 2.124) 3.867 5.196 ( 2.754 -1.759 0.123) 3.271======================= Grid point 105 (48/78) =======================q-point: (-0.50 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.606 ( -1.740 -0.000 2.041) 2.682 0.694 ( 2.539 0.000 -1.485) 2.941 0.792 ( -3.463 -0.000 0.556) 3.507 0.793 ( -0.988 -0.000 1.123) 1.496 0.800 ( 0.885 0.000 0.392) 0.968 0.815 ( -1.284 -0.000 2.955) 3.222 0.877 ( 4.288 0.000 -1.858) 4.673 0.902 ( 1.450 0.000 1.034) 1.781 0.963 ( -1.353 -0.000 1.676) 2.154 1.011 ( -2.765 -0.000 -2.257) 3.569 1.078 ( 2.619 0.000 -0.563) 2.679 1.107 ( 0.208 0.000 -5.742) 5.746 1.175 ( 0.307 0.000 3.841) 3.853 1.259 ( 2.384 0.000 -0.853) 2.532 1.262 ( -1.198 -0.000 0.629) 1.353 1.318 ( -1.169 -0.000 1.098) 1.604 1.360 ( -1.936 -0.000 -1.582) 2.500 1.361 ( 0.254 0.000 -0.333) 0.419 1.386 ( 1.601 0.000 -0.101) 1.604 1.428 ( 0.007 0.000 0.578) 0.578 1.490 ( -0.476 -0.000 4.788) 4.811 1.658 ( 0.467 0.000 -1.679) 1.742 1.670 ( 0.631 0.000 0.861) 1.068 1.748 ( -0.779 -0.000 -3.424) 3.512 2.210 ( -0.472 -0.000 1.443) 1.518 2.256 ( 0.320 0.000 -0.014) 0.320 2.312 ( -0.862 -0.000 -0.182) 0.881 2.367 ( 1.541 0.000 -2.134) 2.632 2.387 ( 0.146 0.000 -0.144) 0.205 2.394 ( -0.907 -0.000 -0.205) 0.930 2.455 ( 0.224 0.000 1.350) 1.368 2.489 ( -0.264 -0.000 0.414) 0.492 2.504 ( 0.354 0.000 -0.947) 1.011 2.506 ( -0.191 -0.000 -0.262) 0.324 2.566 ( 0.091 0.000 0.973) 0.977 2.581 ( -0.360 -0.000 0.041) 0.363 3.564 ( 0.501 0.000 0.330) 0.600 3.576 ( -0.352 -0.000 -0.204) 0.407 3.616 ( 1.068 0.000 -1.242) 1.638 3.639 ( -1.732 -0.000 -1.934) 2.597 4.435 ( -2.891 -0.000 8.157) 8.655 4.507 ( 2.154 0.000 4.661) 5.134 4.662 ( 0.578 0.000 -1.049) 1.197 4.684 ( -0.013 -0.000 -2.181) 2.181 4.713 ( -1.167 -0.000 -0.877) 1.460 4.737 ( 3.010 0.000 -0.882) 3.136 5.147 ( -1.102 -0.000 -0.522) 1.219 5.250 ( 0.012 0.000 -3.936) 3.936======================= Grid point 106 (49/78) =======================q-point: (-0.38 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.604 ( -4.050 -2.232 0.752) 4.685 0.699 ( -5.499 -1.606 -0.830) 5.789 0.756 ( -5.217 -1.052 -0.184) 5.325 0.773 ( -1.249 -1.424 0.200) 1.905 0.796 ( -0.541 -0.610 1.905) 2.072 0.869 ( 1.728 -1.607 2.027) 3.111 0.916 ( 4.254 -0.171 0.709) 4.316 0.943 ( 1.785 -1.106 -0.308) 2.122 0.961 ( -1.097 -0.189 -1.109) 1.571 1.004 ( 1.714 -1.316 -0.057) 2.161 1.065 ( -1.199 1.848 -1.439) 2.631 1.076 ( -0.348 2.009 -2.903) 3.547 1.179 ( 0.909 0.958 1.805) 2.236 1.217 ( -1.790 2.023 1.757) 3.223 1.265 ( -1.229 0.757 -1.337) 1.968 1.312 ( -2.718 -0.701 -0.211) 2.815 1.324 ( -0.971 0.918 -0.236) 1.357 1.359 ( -0.263 0.726 -0.989) 1.255 1.411 ( 0.367 -1.272 2.290) 2.645 1.454 ( 1.937 -1.567 -1.022) 2.693 1.490 ( -0.323 0.537 4.438) 4.482 1.646 ( -0.720 1.175 -1.992) 2.422 1.685 ( -0.076 -0.326 -0.369) 0.499 1.722 ( -1.216 -0.041 -2.126) 2.449 2.203 ( -0.321 0.278 1.308) 1.375 2.264 ( 1.332 0.139 -0.537) 1.442 2.313 ( -0.898 -1.298 0.387) 1.625 2.374 ( 0.195 -0.375 -1.501) 1.560 2.400 ( -0.586 -1.025 -0.302) 1.218 2.403 ( 0.699 -0.319 -0.107) 0.776 2.461 ( 1.088 0.102 1.062) 1.524 2.489 ( -0.115 0.031 0.218) 0.248 2.502 ( 0.834 0.624 -0.624) 1.214 2.510 ( 1.230 0.078 -0.264) 1.261 2.568 ( 0.264 0.077 0.853) 0.896 2.573 ( 0.131 0.639 -0.006) 0.652 3.563 ( 0.340 0.662 0.880) 1.152 3.574 ( -0.473 -0.217 -0.607) 0.799 3.601 ( -2.256 1.099 -1.444) 2.895 3.619 ( 0.457 0.127 -1.013) 1.118 4.450 ( -0.815 -2.220 6.325) 6.753 4.583 ( 0.059 -4.355 4.370) 6.170 4.664 ( 0.601 0.066 -0.451) 0.755 4.683 ( 0.226 0.249 -1.141) 1.190 4.727 ( -2.545 -3.322 -2.078) 4.672 4.795 ( 3.543 -3.249 -0.399) 4.824 5.087 ( -2.590 4.792 -0.994) 5.537 5.191 ( 0.558 4.973 -3.243) 5.963======================= Grid point 107 (50/78) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.607 ( -4.843 -2.833 -0.163) 5.613 0.686 ( -3.422 -2.371 -0.536) 4.198 0.730 ( -4.627 -1.157 -1.025) 4.878 0.783 ( -0.147 -0.554 2.293) 2.363 0.832 ( -1.961 -3.496 -0.999) 4.131 0.886 ( -1.495 -0.233 2.602) 3.010 0.924 ( -1.314 2.174 -0.136) 2.544 0.950 ( 0.011 0.673 -1.425) 1.576 0.981 ( 1.839 -1.588 -2.124) 3.227 1.021 ( -2.452 1.082 1.709) 3.179 1.036 ( 1.566 0.400 -1.524) 2.222 1.065 ( 3.215 -0.922 0.865) 3.455 1.165 ( 0.139 0.848 1.073) 1.374 1.182 ( -0.453 0.470 -0.226) 0.691 1.230 ( -1.623 1.056 -0.345) 1.967 1.284 ( -2.299 0.261 -1.009) 2.525 1.294 ( -0.196 2.929 0.324) 2.953 1.343 ( -0.482 0.185 0.984) 1.111 1.428 ( -1.567 -0.966 1.142) 2.166 1.468 ( -0.995 1.511 3.489) 3.930 1.511 ( 1.520 -0.996 -1.054) 2.101 1.597 ( -0.874 1.905 -4.018) 4.532 1.654 ( -2.778 0.467 -0.559) 2.872 1.754 ( 0.331 -2.731 0.263) 2.764 2.207 ( -0.119 -0.506 0.975) 1.105 2.268 ( 1.355 0.755 -0.898) 1.792 2.337 ( -1.478 -2.177 0.859) 2.768 2.371 ( -1.699 -0.043 -0.967) 1.955 2.399 ( -0.656 -0.043 0.502) 0.827 2.413 ( 0.352 -0.223 0.290) 0.508 2.469 ( 1.070 1.124 -0.114) 1.556 2.482 ( 0.147 0.778 -0.519) 0.946 2.491 ( 0.884 1.131 0.224) 1.453 2.514 ( 1.467 1.069 -0.127) 1.820 2.566 ( 0.027 0.051 0.269) 0.276 2.578 ( 0.674 -0.332 0.091) 0.756 3.539 ( -1.552 1.109 -0.119) 1.911 3.569 ( 0.153 0.114 0.409) 0.451 3.593 ( 1.152 -0.649 0.035) 1.323 3.622 ( 0.500 -0.187 -0.989) 1.124 4.506 ( -0.495 -2.809 4.279) 5.143 4.598 ( -8.899 0.318 0.202) 8.907 4.669 ( -0.042 -0.101 -0.465) 0.478 4.674 ( 0.581 0.509 -0.569) 0.959 4.706 ( -6.874 1.539 -0.604) 7.070 4.896 ( -1.360 -0.256 -1.313) 1.908 4.970 ( 2.477 0.398 -0.560) 2.570 5.151 ( 5.101 0.786 -0.335) 5.172======================= Grid point 108 (51/78) =======================q-point: (-0.12 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.620 ( -3.588 -3.201 -0.838) 4.881 0.693 ( -5.357 -0.260 -0.710) 5.410 0.710 ( 2.023 -0.222 -1.043) 2.287 0.792 ( 0.810 1.469 1.948) 2.571 0.845 ( -3.476 -2.672 -2.364) 4.982 0.861 ( -0.734 2.590 -0.795) 2.807 0.901 ( -1.876 -1.653 1.897) 3.139 0.936 ( 1.718 0.740 -0.774) 2.024 0.983 ( -0.270 1.569 3.111) 3.495 1.009 ( 0.698 -1.156 0.368) 1.400 1.070 ( 0.201 -2.300 -0.996) 2.514 1.096 ( 0.788 -0.202 0.572) 0.995 1.163 ( -0.749 0.356 -0.915) 1.235 1.176 ( 0.099 0.241 -0.724) 0.770 1.220 ( 1.792 -0.119 0.430) 1.847 1.236 ( -0.816 1.830 0.197) 2.013 1.264 ( -1.721 -0.167 -0.137) 1.735 1.337 ( 0.022 0.979 1.051) 1.436 1.419 ( -0.317 1.531 1.665) 2.284 1.428 ( -2.108 1.047 0.737) 2.466 1.477 ( -1.272 2.389 -1.613) 3.151 1.590 ( -1.800 -1.123 -1.993) 2.911 1.639 ( -0.308 -0.956 -0.958) 1.388 1.802 ( -0.052 -2.082 0.708) 2.200 2.210 ( -1.067 -0.188 0.170) 1.096 2.261 ( 0.210 0.624 -0.137) 0.673 2.342 ( -0.431 0.542 -0.131) 0.705 2.371 ( -2.829 -2.773 0.504) 3.993 2.392 ( -1.058 0.031 0.245) 1.086 2.424 ( 0.889 -0.056 1.184) 1.481 2.445 ( -0.588 1.482 -0.412) 1.646 2.446 ( 1.988 3.180 0.141) 3.753 2.495 ( 1.120 0.065 -0.480) 1.220 2.506 ( 0.286 0.542 -0.621) 0.872 2.568 ( -0.020 -0.145 0.245) 0.285 2.584 ( 0.105 0.146 -0.206) 0.273 3.519 ( -0.487 0.114 -0.138) 0.519 3.571 ( 0.512 0.262 0.984) 1.140 3.627 ( 1.817 -1.078 0.349) 2.141 3.637 ( 1.755 -0.725 -0.523) 1.970 4.397 ( -13.454 5.309 -2.696) 14.713 4.537 ( -4.355 1.206 1.586) 4.789 4.607 ( -4.318 -0.938 1.313) 4.609 4.680 ( 0.266 -0.365 0.123) 0.468 4.683 ( 0.765 -0.183 -0.211) 0.815 4.793 ( 0.663 5.210 -3.735) 6.444 5.093 ( 2.199 -5.283 1.612) 5.945 5.214 ( 4.330 -1.040 1.139) 4.597======================= Grid point 114 (52/78) =======================q-point: (-0.38 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.538 ( -5.553 -0.000 0.987) 5.640 0.602 ( -10.220 -0.000 1.063) 10.275 0.696 ( -4.625 -0.000 -2.793) 5.403 0.716 ( -3.486 -0.000 -2.444) 4.258 0.807 ( -0.759 -0.000 4.307) 4.373 0.878 ( 1.600 0.000 3.358) 3.720 0.932 ( 1.091 0.000 -0.767) 1.333 0.954 ( -2.972 -0.000 -0.157) 2.976 0.973 ( 0.391 0.000 -2.097) 2.133 0.987 ( 3.388 0.000 2.407) 4.156 1.067 ( 0.448 0.000 2.043) 2.092 1.091 ( 0.534 0.000 -6.167) 6.190 1.205 ( -1.377 -0.000 -2.988) 3.290 1.216 ( -0.688 -0.000 4.736) 4.785 1.249 ( -3.272 -0.000 -0.816) 3.372 1.274 ( -2.887 -0.000 0.570) 2.943 1.310 ( -0.700 -0.000 -0.917) 1.154 1.367 ( 0.712 0.000 -1.983) 2.107 1.422 ( 1.416 0.000 3.067) 3.378 1.451 ( 0.876 0.000 -1.650) 1.869 1.497 ( -1.205 -0.000 5.333) 5.468 1.652 ( -0.571 -0.000 -1.806) 1.894 1.667 ( -1.639 -0.000 1.060) 1.952 1.701 ( -2.257 -0.000 -4.001) 4.594 2.209 ( -0.082 -0.000 1.680) 1.683 2.269 ( 0.928 0.000 0.133) 0.937 2.302 ( 0.266 0.000 -0.941) 0.978 2.370 ( -0.270 -0.000 -1.213) 1.243 2.399 ( 0.749 0.000 -0.047) 0.750 2.407 ( 1.845 0.000 -0.819) 2.018 2.472 ( 0.691 0.000 1.229) 1.410 2.489 ( 0.235 0.000 -0.061) 0.243 2.519 ( 1.380 0.000 0.030) 1.380 2.522 ( 1.733 0.000 -0.379) 1.774 2.575 ( 0.599 0.000 1.284) 1.417 2.584 ( 0.809 0.000 -0.259) 0.849 3.563 ( -1.856 -0.000 -1.189) 2.204 3.573 ( 0.245 0.000 0.826) 0.862 3.588 ( -1.297 -0.000 -1.667) 2.112 3.618 ( -0.355 -0.000 -0.584) 0.683 4.445 ( 0.675 0.000 7.150) 7.182 4.540 ( -1.417 -0.000 4.377) 4.601 4.647 ( -3.413 -0.000 -3.801) 5.109 4.672 ( 0.539 0.000 -0.157) 0.562 4.686 ( -0.543 -0.000 -0.138) 0.561 4.839 ( 7.799 0.000 0.866) 7.847 5.093 ( -5.321 -0.000 -1.883) 5.644 5.227 ( -0.553 -0.000 -3.708) 3.749======================= Grid point 115 (53/78) =======================q-point: (-0.25 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.500 ( -7.539 -2.299 0.980) 7.943 0.553 ( -8.062 -4.707 1.953) 9.537 0.663 ( -3.201 -1.611 -5.135) 6.262 0.715 ( -3.831 -3.646 -2.487) 5.844 0.807 ( -0.364 0.132 4.476) 4.493 0.875 ( -4.517 0.145 3.277) 5.582 0.895 ( -8.117 -1.846 1.891) 8.537 0.953 ( 0.205 0.241 -0.698) 0.767 0.967 ( 2.382 1.020 -0.550) 2.649 1.031 ( 2.585 -0.139 -1.434) 2.960 1.071 ( 1.587 1.309 -3.503) 4.063 1.095 ( 3.626 0.235 1.457) 3.915 1.166 ( -2.720 0.542 -1.228) 3.033 1.203 ( 0.456 1.332 0.927) 1.685 1.220 ( -2.100 0.349 0.497) 2.186 1.257 ( -2.723 -0.383 0.560) 2.806 1.315 ( 0.960 -0.411 -0.781) 1.304 1.357 ( -0.036 1.370 -1.947) 2.381 1.424 ( -0.158 0.741 1.559) 1.733 1.478 ( -0.766 -2.330 0.219) 2.462 1.485 ( -1.304 0.664 4.428) 4.663 1.615 ( -1.703 1.674 -2.068) 3.160 1.652 ( -1.808 1.719 -2.633) 3.627 1.691 ( -2.150 -3.044 -0.096) 3.728 2.209 ( 0.110 0.342 1.954) 1.987 2.288 ( 1.437 -0.211 -1.254) 1.918 2.297 ( -0.882 -0.084 0.030) 0.886 2.366 ( -0.070 0.200 -1.352) 1.369 2.403 ( 0.526 0.388 0.393) 0.762 2.418 ( 0.829 0.023 0.020) 0.830 2.487 ( 0.279 -0.316 0.330) 0.535 2.488 ( 0.925 0.311 -0.226) 1.002 2.524 ( 1.287 0.630 0.359) 1.477 2.543 ( 1.684 0.129 -0.177) 1.698 2.580 ( 0.817 0.456 1.023) 1.387 2.585 ( 1.206 0.755 -0.328) 1.461 3.529 ( -2.647 0.406 -1.760) 3.205 3.575 ( 0.279 0.076 1.447) 1.476 3.592 ( 1.263 -0.650 -0.544) 1.521 3.616 ( -0.192 -0.278 -0.734) 0.808 4.481 ( 0.715 -1.434 5.621) 5.845 4.522 ( -6.859 0.506 1.836) 7.118 4.627 ( -6.908 -1.896 -2.069) 7.456 4.672 ( 0.276 0.252 -0.030) 0.375 4.686 ( 0.702 0.113 -0.418) 0.825 4.918 ( 7.110 -0.757 3.237) 7.848 4.992 ( -6.611 3.134 -4.750) 8.723 5.201 ( 1.563 1.097 -2.093) 2.833======================= Grid point 116 (54/78) =======================q-point: (-0.12 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.501 ( -6.044 -4.805 1.072) 7.796 0.589 ( -6.203 -4.541 1.744) 7.883 0.676 ( -1.513 -3.368 -6.059) 7.095 0.746 ( -3.174 -3.753 -2.373) 5.458 0.814 ( -0.951 -0.781 3.562) 3.769 0.844 ( -5.796 -2.810 3.270) 7.224 0.873 ( -5.827 -2.235 2.188) 6.614 0.925 ( -0.990 1.203 0.839) 1.769 0.974 ( 2.536 1.285 -1.492) 3.210 1.032 ( 1.855 1.183 -2.895) 3.636 1.070 ( 1.585 0.453 -0.920) 1.888 1.110 ( 1.215 0.719 1.507) 2.065 1.141 ( -1.480 -0.047 -0.874) 1.719 1.205 ( -1.277 -1.027 -0.188) 1.649 1.212 ( 3.245 0.604 0.479) 3.335 1.238 ( -1.686 0.535 1.026) 2.045 1.296 ( 0.061 2.786 -1.141) 3.011 1.343 ( 0.395 -0.235 0.359) 0.583 1.418 ( -0.292 -0.198 0.307) 0.468 1.449 ( -2.270 1.448 3.447) 4.374 1.502 ( -1.842 0.310 -0.224) 1.881 1.549 ( -2.311 1.506 -3.524) 4.476 1.623 ( -0.300 -0.286 -0.898) 0.989 1.734 ( -2.344 -3.953 0.289) 4.604 2.203 ( -0.699 0.359 1.490) 1.685 2.273 ( -0.156 0.971 -1.066) 1.451 2.310 ( -0.633 -1.261 0.236) 1.430 2.352 ( -0.310 0.702 -0.825) 1.127 2.397 ( 0.432 0.695 0.862) 1.189 2.434 ( 1.328 -0.425 0.629) 1.530 2.469 ( -0.151 1.740 -0.485) 1.813 2.498 ( 0.094 -0.108 -0.456) 0.477 2.521 ( 2.486 1.846 0.267) 3.108 2.539 ( 1.109 1.503 -0.102) 1.871 2.575 ( 1.042 0.780 0.309) 1.338 2.589 ( 0.528 0.042 -0.182) 0.560 3.507 ( -1.405 -0.337 -1.169) 1.858 3.583 ( 0.735 0.278 1.901) 2.057 3.623 ( 0.469 -0.680 -0.710) 1.089 3.629 ( 2.094 -1.743 0.126) 2.727 4.360 ( -12.229 4.895 -2.412) 13.391 4.527 ( -0.809 0.045 4.295) 4.371 4.552 ( -6.567 -0.418 1.157) 6.682 4.675 ( 0.662 -0.336 -0.254) 0.784 4.694 ( 1.166 0.200 -0.088) 1.186 4.880 ( -0.808 3.935 -8.123) 9.062 5.018 ( 1.312 -4.492 5.281) 7.056 5.235 ( 3.779 -1.281 -0.470) 4.018======================= Grid point 123 (55/78) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.407 ( -8.760 -0.000 0.614) 8.782 0.413 ( -10.032 -0.000 5.232) 11.314 0.622 ( -5.030 -0.000 -3.776) 6.289 0.626 ( -0.835 -0.000 -6.652) 6.704 0.746 ( -14.685 -0.000 4.030) 15.228 0.820 ( -1.126 -0.000 4.812) 4.942 0.841 ( -5.149 -0.000 1.305) 5.312 0.981 ( 2.721 0.000 0.102) 2.723 0.995 ( 1.254 0.000 -0.615) 1.397 1.045 ( 1.684 0.000 -1.746) 2.425 1.090 ( 1.573 0.000 -3.836) 4.146 1.117 ( -0.235 -0.000 -0.128) 0.268 1.169 ( 2.546 0.000 0.116) 2.549 1.184 ( -2.172 -0.000 -1.190) 2.477 1.225 ( -1.909 -0.000 1.952) 2.730 1.244 ( 0.553 0.000 2.531) 2.591 1.323 ( 1.929 0.000 -1.967) 2.755 1.363 ( -0.210 -0.000 -3.429) 3.436 1.424 ( -2.802 -0.000 -2.977) 4.088 1.444 ( -1.685 -0.000 4.888) 5.170 1.486 ( -1.239 -0.000 5.260) 5.404 1.616 ( -3.823 -0.000 1.177) 4.000 1.626 ( -1.116 -0.000 -2.269) 2.529 1.654 ( -0.885 -0.000 -3.387) 3.501 2.221 ( 0.288 0.000 2.752) 2.767 2.287 ( 0.483 0.000 0.619) 0.785 2.307 ( 0.980 0.000 -3.238) 3.383 2.358 ( -0.619 -0.000 -0.806) 1.016 2.416 ( 0.951 0.000 0.714) 1.189 2.433 ( 1.185 0.000 -0.604) 1.330 2.476 ( -0.802 -0.000 0.818) 1.145 2.500 ( 0.821 0.000 -0.211) 0.848 2.545 ( 1.071 0.000 0.666) 1.261 2.548 ( 0.753 0.000 -0.692) 1.023 2.598 ( 1.022 0.000 1.332) 1.679 2.609 ( 1.753 0.000 -0.383) 1.794 3.503 ( -2.622 -0.000 -1.934) 3.258 3.586 ( 0.889 0.000 1.342) 1.609 3.593 ( 1.552 0.000 -0.832) 1.761 3.612 ( 0.320 0.000 -0.458) 0.559 4.478 ( -1.827 -0.000 2.169) 2.836 4.483 ( -5.996 -0.000 3.338) 6.862 4.548 ( -4.642 -0.000 0.066) 4.643 4.680 ( 0.335 0.000 0.032) 0.337 4.694 ( 1.554 0.000 -0.328) 1.588 4.877 ( -14.609 -0.000 3.593) 15.044 5.023 ( 8.456 0.000 -5.809) 10.259 5.206 ( -0.459 -0.000 -2.281) 2.326======================= Grid point 124 (56/78) =======================q-point: (-0.12 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.354 ( -8.151 -4.245 2.993) 9.665 0.428 ( -6.929 -6.994 3.986) 10.622 0.572 ( -5.640 -2.551 -4.288) 7.530 0.625 ( -9.834 -3.468 -1.166) 10.493 0.671 ( -5.839 -3.989 -0.325) 7.079 0.792 ( -3.208 -0.211 1.262) 3.454 0.833 ( -1.761 -1.042 3.795) 4.311 0.965 ( 0.148 2.072 0.803) 2.227 1.016 ( 2.106 -0.038 -1.166) 2.407 1.045 ( 0.128 0.690 -2.866) 2.951 1.089 ( 1.224 0.784 -2.944) 3.284 1.114 ( 0.521 -0.257 -0.551) 0.800 1.159 ( -0.576 1.072 -0.359) 1.269 1.182 ( 0.456 0.289 0.309) 0.622 1.242 ( 0.699 0.231 0.918) 1.177 1.247 ( 1.890 -0.427 2.513) 3.173 1.317 ( -2.229 1.167 -1.937) 3.176 1.352 ( 1.645 0.138 -1.112) 1.991 1.400 ( -1.704 -0.934 -2.720) 3.343 1.429 ( -3.825 -0.124 4.002) 5.537 1.488 ( -0.699 0.196 4.683) 4.739 1.572 ( -1.737 1.642 -1.451) 2.796 1.617 ( -1.902 0.258 -1.300) 2.318 1.650 ( -0.707 -1.990 -1.634) 2.670 2.216 ( -0.457 1.007 2.915) 3.117 2.290 ( 0.516 0.455 0.177) 0.710 2.305 ( 1.078 0.111 -2.363) 2.600 2.356 ( -0.877 0.269 -1.075) 1.413 2.417 ( 0.698 0.456 1.467) 1.687 2.437 ( 1.155 -0.242 -0.117) 1.185 2.486 ( -0.524 -0.935 -0.098) 1.076 2.498 ( 0.042 1.300 -0.565) 1.418 2.545 ( 0.670 -0.114 0.052) 0.682 2.563 ( 0.453 -0.218 0.144) 0.523 2.599 ( 0.781 0.722 0.677) 1.260 2.614 ( 1.623 1.182 -0.311) 2.032 3.483 ( -1.433 -0.375 -1.457) 2.078 3.598 ( 1.658 -0.359 2.246) 2.815 3.613 ( 0.733 -0.276 -1.309) 1.526 3.630 ( 2.148 -0.697 -0.125) 2.262 4.341 ( -10.354 5.434 -1.184) 11.753 4.467 ( -7.308 -1.407 -0.901) 7.497 4.530 ( -0.905 -0.883 5.633) 5.773 4.679 ( -0.167 -0.084 0.272) 0.330 4.707 ( 0.874 0.131 -0.168) 0.899 4.779 ( -11.490 -4.593 -2.171) 12.563 5.066 ( 6.607 2.722 -1.160) 7.240 5.226 ( 1.452 -2.179 -1.563) 3.050======================= Grid point 132 (57/78) =======================q-point: (-0.12 -0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.229 ( -9.597 -0.000 2.604) 9.944 0.290 ( -7.144 -0.000 9.248) 11.686 0.434 ( -14.430 -0.000 6.869) 15.981 0.549 ( -4.768 -0.000 -2.998) 5.633 0.570 ( -4.637 -0.000 -5.648) 7.308 0.769 ( 0.715 0.000 -2.838) 2.927 0.820 ( -1.280 -0.000 5.571) 5.716 0.985 ( -2.243 -0.000 -2.650) 3.472 0.994 ( -0.960 -0.000 1.692) 1.946 1.073 ( 2.266 0.000 -2.161) 3.132 1.103 ( 1.171 0.000 -2.074) 2.382 1.121 ( 1.288 0.000 -1.192) 1.755 1.154 ( 0.169 0.000 -2.083) 2.090 1.211 ( -0.750 -0.000 -2.745) 2.846 1.233 ( -0.368 -0.000 2.948) 2.971 1.254 ( -0.040 -0.000 1.342) 1.342 1.315 ( -1.218 -0.000 -0.214) 1.237 1.338 ( -0.845 -0.000 -2.252) 2.406 1.396 ( 1.867 0.000 -1.150) 2.192 1.402 ( -2.615 -0.000 3.572) 4.427 1.493 ( -1.069 -0.000 5.200) 5.309 1.558 ( -2.519 -0.000 2.205) 3.347 1.599 ( -0.434 -0.000 -2.501) 2.538 1.647 ( 1.170 0.000 -2.920) 3.146 2.229 ( -0.825 -0.000 3.963) 4.048 2.284 ( -1.060 -0.000 0.449) 1.151 2.315 ( 1.585 0.000 -3.392) 3.744 2.346 ( -0.036 -0.000 -0.515) 0.516 2.438 ( 0.795 0.000 1.242) 1.475 2.450 ( 0.788 0.000 -0.391) 0.880 2.456 ( -1.235 -0.000 0.246) 1.259 2.508 ( -0.319 -0.000 -0.718) 0.786 2.546 ( -0.311 -0.000 -0.565) 0.645 2.557 ( -0.210 -0.000 0.319) 0.382 2.614 ( 0.181 0.000 0.906) 0.924 2.636 ( 1.069 0.000 -0.484) 1.174 3.468 ( -0.174 -0.000 -0.867) 0.884 3.614 ( 1.393 0.000 1.364) 1.950 3.631 ( 1.605 0.000 -0.262) 1.626 3.633 ( 2.749 0.000 -0.568) 2.808 4.345 ( -9.192 -0.000 -4.736) 10.340 4.361 ( -7.228 -0.000 2.315) 7.589 4.468 ( -7.555 -0.000 -1.318) 7.669 4.547 ( -16.613 -0.000 0.178) 16.614 4.702 ( 0.767 0.000 -0.383) 0.857 4.734 ( 2.028 0.000 -0.002) 2.028 5.158 ( 6.512 0.000 -2.090) 6.839 5.213 ( 2.338 0.000 0.860) 2.491======================= Grid point 133 (58/78) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.339 ( -2.037 -0.000 -2.028) 2.875 0.339 ( 2.037 0.000 2.028) 2.875 0.354 ( -4.907 -0.000 -2.184) 5.371 0.354 ( 4.907 0.000 2.184) 5.371 0.623 ( 3.295 0.000 -14.169) 14.547 0.623 ( -3.295 -0.000 14.169) 14.547 0.919 ( 1.950 0.000 -4.238) 4.665 0.919 ( -1.950 -0.000 4.238) 4.665 1.013 ( 0.747 0.000 -0.878) 1.153 1.013 ( -0.747 -0.000 0.878) 1.153 1.093 ( 2.615 0.000 -2.317) 3.494 1.093 ( -2.615 -0.000 2.317) 3.494 1.149 ( -3.074 -0.000 0.666) 3.145 1.149 ( 3.074 0.000 -0.666) 3.145 1.268 ( -0.330 -0.000 -3.631) 3.646 1.268 ( 0.330 0.000 3.631) 3.646 1.310 ( -0.240 -0.000 -1.027) 1.054 1.310 ( 0.240 0.000 1.027) 1.054 1.432 ( 1.322 0.000 -0.953) 1.629 1.432 ( -1.322 -0.000 0.953) 1.629 1.555 ( 2.359 0.000 -3.713) 4.399 1.555 ( -2.359 -0.000 3.713) 4.399 1.601 ( 1.751 0.000 -3.615) 4.017 1.601 ( -1.751 -0.000 3.615) 4.017 2.266 ( -0.245 -0.000 -0.235) 0.339 2.266 ( 0.245 0.000 0.235) 0.339 2.342 ( -4.992 -0.000 1.093) 5.110 2.342 ( 4.992 0.000 -1.093) 5.110 2.431 ( 1.155 0.000 -0.749) 1.377 2.431 ( -1.155 -0.000 0.749) 1.377 2.468 ( -0.414 -0.000 -0.463) 0.621 2.468 ( 0.414 0.000 0.463) 0.621 2.550 ( -0.508 -0.000 -0.147) 0.529 2.550 ( 0.508 0.000 0.147) 0.529 2.629 ( 0.219 0.000 -0.923) 0.948 2.629 ( -0.219 -0.000 0.923) 0.948 3.541 ( -4.859 -0.000 -2.873) 5.645 3.541 ( 4.859 0.000 2.873) 5.645 3.659 ( 0.285 0.000 -0.389) 0.482 3.659 ( -0.285 -0.000 0.389) 0.482 4.276 ( -5.888 -0.000 -3.901) 7.062 4.276 ( 5.888 0.000 3.901) 7.062 4.320 ( -0.032 -0.000 -1.829) 1.830 4.320 ( 0.032 0.000 1.829) 1.830 4.732 ( -0.859 -0.000 -0.818) 1.186 4.732 ( 0.859 0.000 0.818) 1.186 5.233 ( -3.207 -0.000 0.117) 3.209 5.233 ( 3.207 0.000 -0.117) 3.209======================= Grid point 135 (59/78) =======================q-point: ( 0.12 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.342 ( -0.495 -3.956 -5.691) 6.949 0.372 ( 0.840 -2.684 3.550) 4.529 0.409 ( 5.593 -3.257 -1.192) 6.581 0.473 ( 8.842 -4.570 3.292) 10.483 0.652 ( -0.446 -3.914 -0.433) 3.963 0.681 ( 2.206 -4.554 -1.067) 5.171 0.909 ( -0.458 0.638 3.664) 3.747 0.925 ( 2.348 0.591 -4.641) 5.234 1.003 ( -0.586 0.710 0.234) 0.950 1.018 ( 0.552 -0.028 -0.268) 0.614 1.080 ( -1.910 0.084 1.449) 2.399 1.101 ( 0.454 -0.205 1.654) 1.727 1.141 ( 0.929 0.591 -0.374) 1.163 1.157 ( 1.893 -0.149 -0.865) 2.086 1.251 ( -0.192 0.722 -2.336) 2.453 1.257 ( -0.518 0.641 2.394) 2.532 1.338 ( -1.760 -1.938 0.753) 2.724 1.359 ( 0.377 -3.553 -0.431) 3.599 1.389 ( -2.251 2.270 -0.514) 3.238 1.427 ( 1.528 0.396 -0.638) 1.703 1.516 ( -1.257 2.940 3.493) 4.736 1.547 ( 2.995 2.672 -3.335) 5.219 1.603 ( -1.082 -1.524 2.220) 2.902 1.619 ( 1.081 -0.980 -2.715) 3.082 2.251 ( -0.807 1.279 0.651) 1.646 2.286 ( -3.995 0.517 0.362) 4.045 2.289 ( 2.945 -0.507 0.236) 2.998 2.366 ( 0.335 -0.332 -1.159) 1.251 2.426 ( 1.744 1.678 1.322) 2.758 2.443 ( 1.024 -0.271 -0.579) 1.207 2.463 ( -0.335 0.078 -0.431) 0.551 2.473 ( 0.569 0.243 0.598) 0.860 2.556 ( -1.300 -0.924 -0.313) 1.625 2.578 ( 0.596 -1.428 -0.490) 1.623 2.618 ( -0.577 0.895 0.278) 1.101 2.624 ( -0.046 0.680 -0.134) 0.694 3.502 ( -2.905 -0.456 -2.192) 3.667 3.591 ( 3.911 0.061 2.735) 4.773 3.614 ( -1.743 1.741 0.410) 2.497 3.647 ( 1.272 1.320 -0.118) 1.837 4.251 ( -2.141 -0.981 -3.855) 4.517 4.361 ( 2.310 -3.185 2.028) 4.426 4.464 ( 7.936 -9.494 0.923) 12.408 4.515 ( 7.967 -10.384 -0.157) 13.089 4.715 ( -1.866 0.440 -0.298) 1.940 4.737 ( 0.072 0.169 0.201) 0.273 5.155 ( -3.734 2.827 -0.260) 4.691 5.201 ( 0.650 3.644 0.973) 3.827======================= Grid point 136 (60/78) =======================q-point: ( 0.25 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.458 ( 4.722 -5.690 -3.504) 8.183 0.475 ( 2.510 -6.531 3.861) 7.991 0.527 ( 5.216 -3.585 -1.001) 6.407 0.631 ( 5.735 -4.143 2.208) 7.412 0.754 ( 2.671 -5.572 1.792) 6.434 0.796 ( 4.262 -5.470 -2.859) 7.500 0.898 ( 0.289 1.205 1.472) 1.924 0.931 ( 1.988 0.418 -2.208) 3.000 0.977 ( -0.935 1.281 -0.993) 1.871 1.032 ( 0.712 -1.122 -1.205) 1.794 1.057 ( -2.746 -0.030 1.944) 3.365 1.105 ( 0.386 1.201 -0.159) 1.271 1.153 ( 0.606 -1.895 1.881) 2.738 1.180 ( -0.125 -0.218 -0.443) 0.510 1.232 ( 2.041 1.901 -2.043) 3.458 1.255 ( 0.030 0.514 2.351) 2.406 1.310 ( -3.926 1.073 -0.992) 4.189 1.346 ( -1.831 -0.690 1.294) 2.346 1.407 ( 0.391 0.117 1.911) 1.954 1.418 ( -2.110 1.133 0.622) 2.474 1.469 ( 1.996 2.199 -1.171) 3.192 1.530 ( 1.841 0.569 -1.013) 2.177 1.636 ( 0.309 -0.657 -2.368) 2.477 1.670 ( 2.987 -4.663 0.935) 5.616 2.224 ( -0.945 0.867 0.995) 1.623 2.258 ( -1.224 0.014 -0.285) 1.257 2.323 ( 2.104 -0.255 0.239) 2.133 2.348 ( -3.280 0.067 -0.705) 3.355 2.416 ( 2.163 1.552 0.760) 2.769 2.444 ( -0.764 1.098 -0.032) 1.338 2.461 ( 0.818 -0.333 -0.177) 0.901 2.476 ( 0.649 0.264 0.015) 0.701 2.552 ( -1.177 0.273 -0.081) 1.211 2.572 ( -0.991 1.816 -0.326) 2.094 2.594 ( -1.402 0.937 0.152) 1.692 2.606 ( -0.788 0.424 -0.207) 0.919 3.495 ( -0.847 -0.991 -1.330) 1.862 3.585 ( -0.048 0.792 1.366) 1.580 3.617 ( 1.316 0.081 0.600) 1.448 3.655 ( 2.423 -0.057 0.191) 2.431 4.241 ( -2.350 -0.790 -3.343) 4.162 4.443 ( 0.776 -3.523 1.828) 4.044 4.646 ( 1.912 -2.514 6.000) 6.781 4.670 ( 3.014 -2.184 -5.646) 6.762 4.693 ( -0.909 -0.145 -0.408) 1.007 4.720 ( -1.001 1.123 0.153) 1.513 5.124 ( 0.789 -1.303 -3.691) 3.993 5.196 ( 2.162 -1.172 4.388) 5.030======================= Grid point 137 (61/78) =======================q-point: ( 0.38 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.575 ( 3.049 -3.435 -2.831) 5.396 0.608 ( 3.447 -2.409 -0.801) 4.281 0.627 ( 2.012 -5.069 3.869) 6.687 0.732 ( 2.704 -2.703 1.261) 4.026 0.835 ( 0.427 -0.151 1.133) 1.220 0.885 ( 0.402 0.385 -0.046) 0.558 0.914 ( 0.677 0.283 -1.255) 1.453 0.938 ( 1.506 -0.783 -0.667) 1.824 0.975 ( 3.213 -3.510 -0.262) 4.766 1.040 ( -2.109 -0.845 0.249) 2.285 1.065 ( 0.888 -1.635 -1.879) 2.644 1.096 ( 0.795 0.057 1.264) 1.495 1.143 ( -1.033 2.930 -1.304) 3.369 1.185 ( 0.250 0.504 0.278) 0.627 1.214 ( -1.231 0.435 0.946) 1.612 1.250 ( 1.013 0.634 0.554) 1.317 1.263 ( -1.558 -0.487 -1.574) 2.267 1.342 ( 0.199 2.311 0.781) 2.448 1.391 ( -1.193 -1.578 3.840) 4.320 1.400 ( -0.787 0.268 0.861) 1.197 1.456 ( 1.371 1.366 -1.773) 2.625 1.555 ( 0.721 -1.509 -0.833) 1.868 1.640 ( -0.102 -0.171 -1.557) 1.570 1.784 ( 2.717 -3.752 0.208) 4.637 2.207 ( -0.348 0.425 -0.200) 0.584 2.254 ( -0.273 -0.230 0.095) 0.369 2.336 ( -0.075 -1.057 0.456) 1.153 2.340 ( 0.618 -0.596 -0.382) 0.939 2.404 ( -1.630 0.563 -0.458) 1.785 2.418 ( 0.706 1.031 0.907) 1.544 2.467 ( 0.392 1.238 0.360) 1.347 2.475 ( 0.796 -0.116 -0.885) 1.195 2.507 ( -2.907 2.570 0.038) 3.880 2.521 ( -1.365 1.546 -0.007) 2.063 2.577 ( -0.458 0.116 0.040) 0.474 2.585 ( -1.191 0.736 0.066) 1.402 3.508 ( -0.072 -0.796 -0.425) 0.905 3.579 ( 0.521 0.417 0.685) 0.957 3.634 ( 1.039 -0.581 -0.093) 1.194 3.675 ( 1.492 0.133 0.279) 1.524 4.222 ( -2.164 -0.168 -2.150) 3.055 4.494 ( -0.461 -1.619 1.479) 2.241 4.640 ( -1.099 1.465 -1.210) 2.195 4.674 ( -0.942 -0.577 0.627) 1.270 4.692 ( -0.267 0.216 0.067) 0.350 4.717 ( 0.774 0.750 0.462) 1.173 5.162 ( 1.075 -1.642 -2.530) 3.201 5.248 ( 0.626 -1.378 2.760) 3.148======================= Grid point 138 (62/78) =======================q-point: ( 0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.618 ( -0.000 0.000 0.000) 0.000 0.639 ( -0.000 0.000 0.000) 0.000 0.705 ( -0.000 0.000 0.000) 0.000 0.781 ( -0.000 0.000 0.000) 0.000 0.818 ( -0.000 0.000 0.000) 0.000 0.878 ( -0.000 0.000 0.000) 0.000 0.887 ( 0.000 0.000 0.000) 0.000 0.963 ( -0.000 0.000 0.000) 0.000 1.019 ( 0.000 -0.000 0.000) 0.000 1.068 ( -0.000 0.000 0.000) 0.000 1.083 ( -0.000 0.000 -0.000) 0.000 1.093 ( -0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 -0.000 0.000) 0.000 1.209 ( -0.000 0.000 0.000) 0.000 1.252 ( 0.000 0.000 0.000) 0.000 1.272 ( -0.000 -0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.425 ( -0.000 -0.000 0.000) 0.000 1.442 ( 0.000 0.000 -0.000) 0.000 1.572 ( -0.000 0.000 0.000) 0.000 1.639 ( -0.000 0.000 0.000) 0.000 1.832 ( -0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.256 ( -0.000 0.000 0.000) 0.000 2.342 ( -0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.396 ( -0.000 0.000 0.000) 0.000 2.405 ( -0.000 -0.000 0.000) 0.000 2.421 ( -0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.486 ( -0.000 0.000 0.000) 0.000 2.497 ( -0.000 -0.000 0.000) 0.000 2.568 ( -0.000 0.000 0.000) 0.000 2.576 ( -0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 3.646 ( -0.000 0.000 0.000) 0.000 3.680 ( -0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.619 ( -0.000 0.000 0.000) 0.000 4.682 ( -0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 -0.000) 0.000 4.704 ( -0.000 -0.000 0.000) 0.000 5.179 ( -0.000 0.000 0.000) 0.000 5.264 ( -0.000 0.000 0.000) 0.000======================= Grid point 144 (63/78) =======================q-point: ( 0.12 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.307 ( 2.733 0.000 -3.697) 4.597 0.398 ( 6.471 0.000 0.442) 6.486 0.453 ( 3.974 0.000 5.072) 6.443 0.479 ( 6.178 0.000 -2.411) 6.632 0.653 ( 7.405 0.000 -11.246) 13.465 0.659 ( 5.072 0.000 8.882) 10.228 0.923 ( 0.425 0.000 4.965) 4.983 0.936 ( 1.395 0.000 -6.364) 6.515 1.010 ( -1.870 -0.000 0.309) 1.895 1.018 ( 0.709 0.000 0.285) 0.764 1.086 ( 1.750 0.000 2.895) 3.382 1.090 ( -1.925 -0.000 1.862) 2.678 1.152 ( -2.807 -0.000 -2.503) 3.761 1.166 ( 2.546 0.000 0.357) 2.571 1.256 ( -0.640 -0.000 1.641) 1.762 1.286 ( 3.748 0.000 -2.314) 4.405 1.307 ( -2.241 -0.000 0.915) 2.420 1.314 ( -0.369 -0.000 0.563) 0.673 1.392 ( -2.221 -0.000 -1.068) 2.464 1.440 ( 1.610 0.000 -0.739) 1.771 1.539 ( -0.496 -0.000 4.096) 4.126 1.587 ( 1.779 0.000 -4.276) 4.632 1.587 ( -0.542 -0.000 2.913) 2.963 1.616 ( 1.988 0.000 -3.518) 4.041 2.253 ( -2.784 -0.000 3.183) 4.228 2.290 ( 2.333 0.000 -1.441) 2.742 2.299 ( 1.459 0.000 -1.159) 1.864 2.344 ( -2.200 -0.000 -1.196) 2.504 2.446 ( -0.001 -0.000 0.343) 0.343 2.458 ( -0.575 -0.000 -0.741) 0.938 2.465 ( 1.805 0.000 -0.814) 1.980 2.490 ( 0.867 0.000 1.314) 1.574 2.538 ( -0.525 -0.000 0.142) 0.544 2.561 ( 0.572 0.000 -0.140) 0.589 2.625 ( -0.810 -0.000 0.681) 1.058 2.629 ( -0.058 -0.000 -0.646) 0.649 3.478 ( -0.558 -0.000 -2.039) 2.114 3.614 ( 0.431 0.000 1.601) 1.658 3.624 ( -2.798 -0.000 0.299) 2.814 3.641 ( -0.986 -0.000 -0.740) 1.233 4.295 ( 6.367 0.000 0.456) 6.383 4.405 ( 8.025 0.000 -2.170) 8.313 4.447 ( 10.974 0.000 0.441) 10.983 4.519 ( 15.863 0.000 3.000) 16.144 4.701 ( -1.841 -0.000 -0.375) 1.879 4.730 ( -1.534 -0.000 0.413) 1.589 5.129 ( -6.476 -0.000 0.912) 6.540 5.227 ( -2.544 -0.000 -0.557) 2.604======================= Grid point 145 (64/78) =======================q-point: ( 0.25 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.400 ( 5.970 -5.368 -0.417) 8.039 0.451 ( 5.595 -1.135 2.766) 6.343 0.536 ( 6.480 -2.908 -1.553) 7.270 0.578 ( 2.419 -5.607 -0.501) 6.127 0.748 ( 10.401 -1.975 -2.139) 10.801 0.763 ( 7.483 -2.765 0.778) 8.015 0.922 ( 0.263 0.955 0.111) 0.996 0.944 ( 0.737 -0.150 -0.647) 0.992 0.990 ( -1.096 0.576 -0.349) 1.286 1.013 ( -1.523 0.119 -0.720) 1.688 1.063 ( 0.499 1.042 2.314) 2.586 1.108 ( -3.034 0.281 -0.927) 3.185 1.134 ( 1.965 -0.877 1.618) 2.692 1.177 ( -0.805 0.017 0.605) 1.007 1.255 ( 0.117 0.111 1.027) 1.039 1.282 ( -1.864 0.523 0.730) 2.069 1.296 ( 1.895 0.589 -2.314) 3.048 1.337 ( -1.109 0.400 3.134) 3.348 1.363 ( -1.027 -1.057 -2.107) 2.571 1.460 ( 2.826 0.656 0.899) 3.037 1.528 ( 0.479 2.342 3.208) 4.001 1.578 ( 1.424 1.437 -4.311) 4.762 1.619 ( 0.938 -2.346 0.172) 2.532 1.631 ( 2.905 -0.939 -1.451) 3.380 2.239 ( -0.919 0.374 3.222) 3.371 2.270 ( 1.042 2.033 -2.018) 3.048 2.316 ( -2.099 -0.296 -1.300) 2.487 2.337 ( 1.000 -0.483 0.450) 1.199 2.435 ( -0.976 0.570 0.002) 1.130 2.447 ( -0.498 -0.239 -1.457) 1.558 2.480 ( 0.012 1.546 1.297) 2.018 2.485 ( 1.093 -0.341 -0.085) 1.148 2.540 ( -0.535 -0.368 0.363) 0.744 2.572 ( -0.907 -0.576 -0.610) 1.236 2.603 ( -1.299 1.247 0.389) 1.842 2.614 ( -0.801 1.113 -0.359) 1.417 3.479 ( 0.796 -0.265 -1.125) 1.403 3.592 ( -0.838 0.259 0.689) 1.116 3.618 ( -1.062 -0.302 0.350) 1.159 3.643 ( -0.959 -1.049 -1.151) 1.829 4.323 ( 8.439 4.377 0.005) 9.507 4.449 ( 7.613 -0.496 0.706) 7.662 4.624 ( 3.868 -4.503 -3.605) 6.945 4.662 ( 2.791 0.047 5.778) 6.417 4.695 ( 4.159 -0.564 0.210) 4.203 4.715 ( -1.692 -0.176 0.724) 1.849 5.087 ( -2.057 -1.226 -3.019) 3.853 5.198 ( -1.105 0.021 1.252) 1.670======================= Grid point 146 (65/78) =======================q-point: ( 0.38 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.544 ( 4.986 -3.703 -3.496) 7.127 0.564 ( 4.742 -5.145 4.072) 8.096 0.632 ( 5.381 -1.389 -0.269) 5.564 0.703 ( 3.264 -4.707 0.763) 5.779 0.847 ( 4.499 -0.754 1.143) 4.703 0.902 ( 0.602 0.565 -0.405) 0.920 0.906 ( 4.360 -2.692 -0.612) 5.161 0.936 ( 0.251 -0.113 -1.854) 1.874 0.960 ( -0.347 0.510 -1.791) 1.894 1.004 ( -1.089 -0.717 0.548) 1.414 1.060 ( -0.551 0.455 -0.349) 0.795 1.095 ( 1.038 -0.867 2.061) 2.465 1.144 ( -2.462 0.116 -0.718) 2.568 1.189 ( 1.022 -1.209 1.489) 2.173 1.234 ( -2.054 2.144 -1.760) 3.451 1.259 ( -0.629 0.866 1.774) 2.072 1.269 ( 1.651 1.542 -1.451) 2.685 1.351 ( 0.711 -0.872 0.355) 1.179 1.374 ( -0.695 -0.632 2.845) 2.996 1.450 ( 1.733 3.567 4.001) 5.633 1.509 ( 2.587 1.491 -1.682) 3.427 1.555 ( 1.264 0.756 -2.881) 3.235 1.631 ( 0.477 -0.209 -1.725) 1.802 1.732 ( 2.649 -4.598 0.471) 5.327 2.228 ( 0.726 1.234 0.347) 1.473 2.250 ( -0.163 0.099 -0.216) 0.288 2.314 ( 0.468 -1.066 0.340) 1.213 2.345 ( 0.287 0.009 -0.349) 0.452 2.407 ( -0.935 1.026 -0.290) 1.418 2.450 ( -0.182 1.744 1.400) 2.244 2.456 ( -0.648 -1.092 -1.360) 1.861 2.491 ( 0.436 0.425 0.182) 0.636 2.524 ( -2.178 1.820 0.060) 2.839 2.542 ( -1.387 1.871 -0.358) 2.357 2.574 ( -0.803 0.405 0.353) 0.966 2.589 ( -0.783 0.616 -0.093) 1.001 3.496 ( 0.909 -0.621 -0.029) 1.102 3.591 ( 0.027 0.195 0.927) 0.947 3.618 ( -0.839 -0.986 -0.197) 1.309 3.651 ( -1.749 -1.326 -1.679) 2.764 4.324 ( 10.254 5.130 0.636) 11.484 4.529 ( 6.833 0.292 1.604) 7.025 4.647 ( -1.497 -0.231 -4.102) 4.372 4.661 ( 0.280 0.853 0.987) 1.334 4.691 ( -0.955 0.113 0.143) 0.972 4.745 ( 2.216 1.053 4.074) 4.756 5.110 ( -1.351 -2.807 -4.264) 5.280 5.210 ( -2.151 -1.977 2.123) 3.612======================= Grid point 147 (66/78) =======================q-point: ( 0.50 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.617 ( 2.153 -1.165 -0.676) 2.540 0.672 ( 3.213 -0.006 1.162) 3.417 0.691 ( 3.205 -1.773 0.500) 3.696 0.795 ( 3.459 -0.790 1.083) 3.710 0.847 ( 0.707 2.126 0.234) 2.252 0.874 ( -1.238 0.486 -3.795) 4.021 0.892 ( 0.630 0.619 0.974) 1.315 0.951 ( -0.924 -0.928 -0.322) 1.348 0.997 ( -1.191 -0.828 0.835) 1.673 1.043 ( -1.257 -1.582 -1.892) 2.768 1.062 ( 1.033 -1.743 0.179) 2.034 1.110 ( -0.762 0.479 -1.610) 1.844 1.141 ( 1.323 0.204 1.591) 2.079 1.150 ( -1.796 1.464 1.386) 2.700 1.219 ( 1.265 0.550 0.924) 1.660 1.236 ( -1.598 0.508 -0.309) 1.705 1.283 ( 2.072 -0.154 -1.475) 2.548 1.342 ( -0.121 1.446 0.436) 1.515 1.396 ( 1.999 -0.020 1.432) 2.459 1.428 ( 1.635 0.783 3.130) 3.617 1.486 ( 1.859 2.677 -2.264) 3.968 1.570 ( 0.264 -0.952 -0.647) 1.181 1.639 ( 1.220 -0.114 -0.750) 1.436 1.809 ( -0.261 -2.292 0.040) 2.308 2.216 ( 0.952 0.807 -0.362) 1.299 2.254 ( -0.201 -0.365 0.437) 0.604 2.341 ( 0.359 -0.240 0.144) 0.455 2.374 ( 2.871 -2.147 -0.011) 3.585 2.394 ( 1.179 -0.021 -0.162) 1.190 2.428 ( -0.176 0.969 1.441) 1.745 2.445 ( -1.722 3.372 -0.161) 3.790 2.461 ( -1.359 -0.306 -1.777) 2.258 2.484 ( -0.030 0.459 0.401) 0.611 2.504 ( -0.543 0.896 -0.281) 1.085 2.570 ( -0.134 0.048 0.031) 0.145 2.577 ( 0.101 0.046 0.384) 0.400 3.511 ( 0.439 -0.332 0.433) 0.701 3.585 ( -0.118 0.527 0.010) 0.540 3.628 ( -1.263 -0.915 0.018) 1.560 3.646 ( -3.123 -0.990 -1.228) 3.499 4.340 ( 12.728 5.503 2.318) 14.060 4.562 ( 4.622 1.525 -0.256) 4.873 4.637 ( 1.984 0.318 -2.182) 2.966 4.673 ( 1.306 -0.335 0.882) 1.611 4.682 ( 0.014 0.276 0.151) 0.315 4.731 ( 0.789 2.306 1.585) 2.908 5.132 ( -3.535 -3.098 -1.962) 5.093 5.224 ( -3.446 -2.339 0.364) 4.181======================= Grid point 148 (67/78) =======================q-point: (-0.38 0.12 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.618 ( -0.424 2.213 2.869) 3.649 0.661 ( 1.879 3.997 1.426) 4.641 0.682 ( -1.623 3.198 -3.279) 4.860 0.768 ( -0.545 3.582 -1.506) 3.924 0.839 ( 2.029 0.039 -0.804) 2.183 0.879 ( -1.396 0.183 0.252) 1.430 0.908 ( 1.254 -0.249 -0.429) 1.349 0.944 ( -0.397 0.865 1.202) 1.533 0.993 ( -2.556 0.869 -1.029) 2.889 1.033 ( -0.438 -1.694 -0.173) 1.758 1.078 ( -2.033 -0.182 -0.674) 2.150 1.098 ( 0.952 -0.160 -0.024) 0.966 1.115 ( 0.176 0.822 1.983) 2.154 1.179 ( 0.459 -0.883 1.617) 1.899 1.210 ( -2.523 -0.024 -0.965) 2.701 1.220 ( -0.086 -0.801 -0.266) 0.848 1.293 ( 1.959 0.649 0.323) 2.089 1.321 ( 0.347 0.499 -0.113) 0.618 1.412 ( 1.500 0.939 -0.201) 1.781 1.442 ( 0.323 2.916 -1.467) 3.280 1.455 ( 3.472 -0.586 -0.024) 3.521 1.576 ( -0.795 0.190 1.026) 1.311 1.652 ( 2.066 0.570 0.230) 2.155 1.803 ( -3.076 1.274 -0.026) 3.330 2.218 ( 1.420 0.216 0.178) 1.447 2.257 ( -0.093 -0.192 0.047) 0.219 2.344 ( 0.876 0.554 -0.585) 1.190 2.373 ( -0.039 2.275 0.174) 2.282 2.398 ( -0.445 -0.306 0.867) 1.021 2.421 ( 1.483 0.628 0.698) 1.755 2.448 ( -0.954 -0.292 -2.132) 2.354 2.455 ( 0.406 -1.333 0.980) 1.703 2.491 ( 1.467 -1.643 -0.195) 2.211 2.508 ( 0.626 -1.205 -0.157) 1.368 2.576 ( 0.671 -0.430 0.331) 0.863 2.587 ( 0.813 -0.446 -0.101) 0.933 3.519 ( 0.427 0.059 0.764) 0.877 3.569 ( -0.899 0.360 -0.921) 1.337 3.621 ( -2.050 -0.109 -0.116) 2.057 3.631 ( -3.161 -0.973 -0.332) 3.324 4.372 ( 13.477 5.679 3.435) 15.023 4.583 ( 6.254 2.231 -2.262) 7.015 4.645 ( 2.449 1.183 1.214) 2.978 4.678 ( -0.681 0.032 -0.601) 0.909 4.691 ( 0.535 -0.147 -0.214) 0.594 4.703 ( -0.272 0.392 0.275) 0.551 5.146 ( -3.107 -1.846 0.855) 3.714 5.226 ( -3.624 -1.303 -1.966) 4.324======================= Grid point 149 (68/78) =======================q-point: (-0.25 0.12 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.546 ( -0.842 5.505 4.167) 6.956 0.565 ( -1.336 5.913 -2.110) 6.419 0.593 ( 0.510 5.931 -0.169) 5.955 0.660 ( -4.556 5.593 -2.581) 7.661 0.824 ( 0.663 3.256 -2.331) 4.059 0.853 ( -3.142 3.705 1.342) 5.039 0.879 ( 0.385 -0.157 0.177) 0.452 0.910 ( -2.441 0.395 0.590) 2.542 0.983 ( 2.353 -0.163 2.023) 3.107 1.041 ( -2.337 0.880 -1.965) 3.178 1.084 ( 1.261 -0.978 1.301) 2.059 1.095 ( 2.495 1.053 0.669) 2.789 1.140 ( -1.313 -1.544 -1.378) 2.451 1.167 ( -3.177 -0.323 -0.240) 3.203 1.212 ( 1.693 -0.698 1.533) 2.389 1.242 ( -0.511 -1.046 -1.654) 2.023 1.321 ( 2.422 -1.680 2.144) 3.645 1.344 ( 0.734 -2.875 -2.045) 3.604 1.389 ( 0.133 2.490 -1.007) 2.689 1.399 ( -1.127 0.068 0.569) 1.265 1.492 ( 3.956 1.020 -0.806) 4.164 1.547 ( -1.496 2.086 0.917) 2.726 1.654 ( 1.599 1.291 1.111) 2.336 1.715 ( -4.008 3.901 -0.437) 5.610 2.234 ( 2.194 -0.025 -0.409) 2.232 2.262 ( -0.340 -0.431 0.710) 0.897 2.330 ( 0.937 1.545 -0.691) 1.935 2.370 ( 0.854 -0.535 -0.239) 1.036 2.381 ( -0.849 0.730 0.898) 1.436 2.432 ( -1.856 -0.878 -0.587) 2.136 2.446 ( 1.103 -0.535 -0.324) 1.268 2.466 ( -0.742 -0.501 0.636) 1.098 2.542 ( 0.907 -1.725 0.034) 1.949 2.546 ( 0.728 -1.960 -0.296) 2.112 2.595 ( 1.118 -0.576 0.503) 1.354 2.604 ( 0.489 -0.640 -0.263) 0.847 3.522 ( 1.205 0.396 1.868) 2.258 3.561 ( -1.187 -0.731 -2.318) 2.705 3.602 ( -1.158 0.158 -0.488) 1.267 3.617 ( -2.779 -0.532 0.451) 2.865 4.392 ( 11.302 6.064 3.584) 13.318 4.534 ( 0.371 6.256 -3.071) 6.979 4.663 ( 1.062 0.571 -4.701) 4.853 4.666 ( -1.209 -0.539 4.906) 5.081 4.702 ( 0.385 -0.942 0.781) 1.283 4.707 ( -0.207 -0.318 -0.141) 0.404 5.138 ( -1.188 0.719 3.431) 3.702 5.184 ( -3.728 1.194 -4.222) 5.757======================= Grid point 150 (69/78) =======================q-point: (-0.12 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.449 ( 1.010 5.546 -5.481) 7.862 0.449 ( -1.010 5.546 5.481) 7.862 0.495 ( -2.141 6.565 -4.844) 8.435 0.495 ( 2.141 6.565 4.844) 8.435 0.752 ( 1.539 5.123 -6.849) 8.691 0.752 ( -1.539 5.123 6.849) 8.691 0.899 ( 1.415 -0.785 -4.241) 4.539 0.899 ( -1.415 -0.785 4.241) 4.539 1.009 ( -1.050 0.058 -2.596) 2.801 1.009 ( 1.050 0.058 2.596) 2.801 1.091 ( -0.795 0.291 -1.219) 1.484 1.091 ( 0.795 0.291 1.219) 1.484 1.148 ( 2.136 0.268 -1.830) 2.826 1.148 ( -2.136 0.268 1.830) 2.826 1.244 ( -0.446 -0.674 -2.569) 2.693 1.244 ( 0.446 -0.674 2.569) 2.693 1.366 ( 0.244 -0.543 -1.117) 1.266 1.366 ( -0.244 -0.543 1.117) 1.266 1.412 ( 2.113 -1.494 -3.355) 4.237 1.412 ( -2.113 -1.494 3.355) 4.237 1.487 ( -1.933 0.948 -0.370) 2.184 1.487 ( 1.933 0.948 0.370) 2.184 1.637 ( 0.051 1.803 -1.901) 2.620 1.637 ( -0.051 1.803 1.901) 2.620 2.258 ( 0.955 -0.327 -2.064) 2.298 2.258 ( -0.955 -0.327 2.064) 2.298 2.331 ( -2.314 0.503 -1.117) 2.618 2.331 ( 2.314 0.503 1.117) 2.618 2.421 ( -1.884 -0.863 -1.295) 2.444 2.421 ( 1.884 -0.863 1.295) 2.444 2.465 ( -0.187 -0.230 -0.385) 0.486 2.465 ( 0.187 -0.230 0.385) 0.486 2.573 ( -0.533 -0.860 -0.564) 1.158 2.573 ( 0.533 -0.860 0.564) 1.158 2.613 ( 0.040 -0.418 -0.332) 0.536 2.613 ( -0.040 -0.418 0.332) 0.536 3.545 ( -3.440 -0.086 -2.640) 4.337 3.545 ( 3.440 -0.086 2.640) 4.337 3.606 ( 0.883 -0.716 -0.825) 1.405 3.606 ( -0.883 -0.716 0.825) 1.405 4.383 ( -6.407 5.396 -4.416) 9.469 4.383 ( 6.407 5.396 4.416) 9.469 4.618 ( 0.910 5.879 -3.539) 6.922 4.618 ( -0.910 5.879 3.539) 6.922 4.720 ( 0.436 -0.794 -0.527) 1.048 4.720 ( -0.436 -0.794 0.527) 1.048 5.137 ( -1.203 -0.657 -3.925) 4.158 5.137 ( 1.203 -0.657 3.925) 4.158======================= Grid point 154 (70/78) =======================q-point: ( 0.25 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.411 ( 7.406 0.000 1.267) 7.514 0.521 ( 5.841 0.000 -1.143) 5.952 0.538 ( 5.604 0.000 1.400) 5.776 0.551 ( 5.016 0.000 -1.472) 5.228 0.829 ( 11.398 0.000 -4.130) 12.123 0.834 ( 8.410 0.000 2.349) 8.732 0.930 ( 0.494 0.000 -6.241) 6.261 0.940 ( -1.974 -0.000 5.672) 6.006 0.984 ( -0.481 -0.000 0.921) 1.039 0.997 ( -2.710 -0.000 -0.803) 2.826 1.083 ( -2.079 -0.000 -1.624) 2.638 1.086 ( 0.942 0.000 2.881) 3.031 1.152 ( 2.489 0.000 2.211) 3.330 1.156 ( -3.621 -0.000 0.789) 3.706 1.265 ( -0.441 -0.000 0.249) 0.507 1.267 ( 1.421 0.000 0.022) 1.421 1.312 ( -0.289 -0.000 -0.732) 0.787 1.343 ( 0.511 0.000 -1.772) 1.844 1.351 ( 0.398 0.000 2.634) 2.664 1.497 ( 2.579 0.000 -0.216) 2.588 1.559 ( 0.204 0.000 4.708) 4.712 1.582 ( 0.560 0.000 -4.534) 4.569 1.609 ( 1.909 0.000 1.390) 2.362 1.657 ( 3.168 0.000 -3.260) 4.546 2.242 ( -0.314 -0.000 3.279) 3.294 2.280 ( -1.879 -0.000 -3.173) 3.687 2.310 ( 0.346 0.000 -1.538) 1.576 2.333 ( 0.480 0.000 1.462) 1.539 2.433 ( -1.171 -0.000 -0.235) 1.194 2.437 ( -1.163 -0.000 -1.279) 1.728 2.486 ( 0.656 0.000 -0.308) 0.725 2.490 ( -0.810 -0.000 0.865) 1.185 2.533 ( -0.511 -0.000 0.731) 0.892 2.555 ( -1.125 -0.000 -0.396) 1.193 2.601 ( -1.710 -0.000 0.497) 1.781 2.616 ( -1.018 -0.000 -0.568) 1.165 3.493 ( 2.391 0.000 -1.010) 2.596 3.583 ( -1.430 -0.000 0.184) 1.441 3.599 ( -1.112 -0.000 0.025) 1.112 3.628 ( -0.022 -0.000 -1.626) 1.626 4.430 ( 5.926 0.000 3.703) 6.988 4.541 ( 6.298 0.000 -2.628) 6.825 4.606 ( 4.767 0.000 -3.011) 5.638 4.671 ( -1.045 -0.000 1.887) 2.157 4.687 ( -2.233 -0.000 0.098) 2.235 4.774 ( 4.580 0.000 9.665) 10.695 5.060 ( 2.236 0.000 -6.150) 6.544 5.185 ( -1.307 -0.000 -0.209) 1.324======================= Grid point 155 (71/78) =======================q-point: ( 0.38 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.524 ( 6.865 -3.689 -0.169) 7.795 0.570 ( 6.368 -0.916 -0.130) 6.435 0.635 ( 6.129 -3.257 -2.572) 7.402 0.653 ( 5.025 -4.245 3.022) 7.239 0.888 ( 2.772 0.347 -1.877) 3.366 0.917 ( 1.064 -0.122 0.061) 1.073 0.922 ( 1.064 0.420 3.178) 3.377 0.934 ( 2.556 -0.181 -2.745) 3.755 0.959 ( -1.519 0.484 -1.071) 1.921 0.987 ( -0.511 -0.697 0.375) 0.942 1.057 ( -1.896 0.686 -0.238) 2.030 1.105 ( 0.647 -0.393 0.190) 0.781 1.120 ( -1.453 0.481 2.087) 2.588 1.187 ( 1.986 -0.647 1.958) 2.862 1.261 ( 1.863 1.487 -1.347) 2.738 1.270 ( 0.318 0.987 -0.443) 1.128 1.310 ( 0.574 0.838 -0.449) 1.110 1.333 ( -0.194 -1.133 -0.885) 1.451 1.380 ( 1.643 -0.348 4.030) 4.367 1.508 ( 0.246 -0.245 -0.218) 0.410 1.545 ( 0.138 2.108 3.553) 4.134 1.576 ( 1.085 1.177 -4.292) 4.581 1.644 ( 2.057 -0.178 -0.901) 2.253 1.690 ( 2.599 -2.231 -0.411) 3.450 2.243 ( -0.281 0.098 2.588) 2.605 2.252 ( -1.173 0.750 -2.370) 2.749 2.314 ( 1.445 -0.505 -0.645) 1.661 2.340 ( -0.405 -0.195 0.634) 0.778 2.411 ( -1.210 0.508 -0.279) 1.342 2.432 ( -0.618 -0.640 -1.311) 1.584 2.474 ( -0.761 0.998 1.098) 1.667 2.491 ( -0.362 -0.113 0.010) 0.379 2.527 ( -1.139 0.220 0.190) 1.175 2.543 ( -1.900 0.084 -0.259) 1.920 2.578 ( -1.087 0.833 0.406) 1.429 2.595 ( -0.960 0.899 -0.408) 1.377 3.511 ( 2.517 0.487 0.006) 2.564 3.581 ( -0.578 -0.700 0.422) 1.001 3.595 ( -0.914 -0.501 -0.272) 1.078 3.628 ( 0.054 -0.101 -1.971) 1.974 4.482 ( 6.681 0.960 3.051) 7.407 4.590 ( 4.610 -0.204 2.022) 5.038 4.622 ( -0.642 -0.153 -5.357) 5.398 4.671 ( 0.969 -0.550 -0.135) 1.122 4.678 ( -0.849 -0.168 0.304) 0.918 4.797 ( -0.667 -0.101 8.196) 8.224 5.075 ( 2.584 1.353 -6.484) 7.110 5.173 ( -1.709 0.085 0.624) 1.821======================= Grid point 156 (72/78) =======================q-point: ( 0.50 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.622 ( 4.444 -1.385 -1.599) 4.922 0.666 ( 4.440 -2.857 0.758) 5.334 0.723 ( 4.830 -0.858 0.501) 4.932 0.789 ( 4.698 -4.561 1.309) 6.677 0.861 ( -2.084 1.437 -3.098) 4.001 0.901 ( -0.804 0.856 2.011) 2.329 0.923 ( 1.739 1.818 -0.089) 2.517 0.927 ( 0.049 -0.190 -0.473) 0.512 0.969 ( -0.858 -1.229 -1.190) 1.914 1.020 ( -2.841 -0.395 0.186) 2.874 1.029 ( 0.088 -1.118 1.301) 1.718 1.085 ( -2.196 -0.490 -1.162) 2.532 1.151 ( 3.025 -0.389 2.026) 3.661 1.186 ( 0.128 2.395 -0.901) 2.562 1.247 ( -1.156 1.207 2.145) 2.719 1.249 ( 1.872 1.337 -1.706) 2.864 1.309 ( 2.980 0.806 -1.040) 3.258 1.354 ( 0.828 -0.346 -0.226) 0.926 1.409 ( 1.573 -0.849 3.016) 3.505 1.491 ( 0.650 2.664 3.162) 4.185 1.533 ( -0.915 -0.753 0.015) 1.185 1.546 ( 0.875 2.101 -4.126) 4.712 1.659 ( 2.749 0.127 -0.909) 2.898 1.755 ( -0.665 -2.989 0.225) 3.071 2.230 ( -0.300 0.365 -1.364) 1.444 2.243 ( -0.821 -0.161 1.544) 1.757 2.345 ( 0.912 -0.390 0.841) 1.300 2.360 ( 2.431 -2.330 -0.736) 3.447 2.403 ( 0.337 -0.004 -0.019) 0.338 2.436 ( -0.587 -0.526 -1.601) 1.785 2.455 ( 0.136 0.923 1.272) 1.577 2.473 ( -1.489 1.407 0.249) 2.064 2.498 ( -0.809 1.377 -0.401) 1.647 2.515 ( -1.360 0.996 -0.089) 1.688 2.568 ( -0.052 -0.140 0.098) 0.179 2.577 ( -0.584 0.225 0.166) 0.647 3.523 ( 1.791 0.506 0.816) 2.032 3.587 ( -0.278 -0.217 0.032) 0.354 3.599 ( -1.265 -0.884 -0.528) 1.631 3.617 ( -1.002 0.467 -1.309) 1.713 4.545 ( 9.553 1.578 3.777) 10.393 4.596 ( 0.646 0.495 -0.522) 0.967 4.627 ( -0.013 -0.656 0.914) 1.125 4.669 ( -0.680 0.039 -0.041) 0.683 4.715 ( 3.815 -0.167 -2.302) 4.459 4.837 ( 6.948 0.107 3.755) 7.899 5.029 ( -5.070 0.250 -4.715) 6.928 5.146 ( -4.944 -0.740 0.318) 5.009======================= Grid point 157 (73/78) =======================q-point: ( 0.62 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.657 ( 1.933 0.928 2.118) 3.014 0.700 ( -1.034 1.002 -2.772) 3.124 0.752 ( 3.694 2.306 2.189) 4.875 0.819 ( -1.044 2.367 -3.421) 4.289 0.861 ( 0.077 -0.081 1.625) 1.628 0.877 ( 1.257 0.012 -0.747) 1.462 0.925 ( 2.449 0.737 -0.454) 2.597 0.961 ( 2.677 -1.453 -0.519) 3.090 0.972 ( -1.447 0.707 2.301) 2.809 0.999 ( -1.763 -1.227 -1.148) 2.436 1.043 ( -1.683 -1.496 1.427) 2.666 1.078 ( -2.233 -0.977 -2.216) 3.294 1.147 ( 1.007 1.638 0.730) 2.056 1.172 ( -0.556 0.054 1.729) 1.817 1.209 ( -0.030 1.859 -0.386) 1.899 1.226 ( -0.695 1.628 -0.314) 1.797 1.323 ( 2.227 0.695 -0.731) 2.445 1.344 ( -0.216 1.390 0.307) 1.439 1.453 ( 2.593 0.172 0.848) 2.734 1.466 ( 1.014 0.918 2.101) 2.507 1.502 ( 1.442 2.236 -3.180) 4.147 1.542 ( -2.760 -1.501 0.736) 3.227 1.693 ( 4.254 -0.084 -0.441) 4.277 1.772 ( -3.626 -1.045 0.203) 3.779 2.228 ( 0.592 -0.174 -0.198) 0.648 2.243 ( -0.993 -0.644 0.304) 1.222 2.365 ( 1.908 0.097 -0.023) 1.911 2.395 ( -1.237 0.647 -0.022) 1.396 2.409 ( 0.701 0.233 1.521) 1.691 2.431 ( -0.903 0.029 -2.187) 2.366 2.450 ( 1.573 -0.276 -0.024) 1.598 2.454 ( 1.818 1.077 0.917) 2.303 2.477 ( -0.545 -0.578 -0.090) 0.799 2.492 ( -0.857 -0.092 -0.311) 0.917 2.574 ( 0.335 -0.438 0.178) 0.580 2.579 ( -0.076 -0.679 -0.001) 0.683 3.531 ( 1.396 0.456 1.114) 1.843 3.569 ( -1.604 0.980 -1.718) 2.546 3.597 ( -0.806 -0.472 0.077) 0.938 3.605 ( -1.148 -0.195 0.157) 1.175 4.596 ( 8.120 3.552 3.644) 9.583 4.611 ( 2.487 -1.079 -1.139) 2.940 4.645 ( -0.678 -1.414 1.894) 2.459 4.669 ( -0.592 -0.628 -0.547) 1.022 4.728 ( 5.229 3.037 -0.795) 6.099 4.828 ( 3.853 8.597 -1.846) 9.600 5.040 ( -2.521 -6.706 0.339) 7.172 5.127 ( -6.627 -3.619 -1.075) 7.627======================= Grid point 158 (74/78) =======================q-point: (-0.25 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.635 ( -1.079 3.655 -3.839) 5.410 0.635 ( 1.079 3.655 3.839) 5.410 0.722 ( -2.441 5.154 -3.604) 6.746 0.722 ( 2.441 5.154 3.604) 6.746 0.870 ( 0.230 0.758 -1.060) 1.323 0.870 ( -0.230 0.758 1.060) 1.323 0.912 ( -0.191 2.309 -0.382) 2.348 0.912 ( 0.191 2.309 0.382) 2.348 1.008 ( -2.605 -0.796 -1.211) 2.981 1.008 ( 2.605 -0.796 1.211) 2.981 1.084 ( -2.389 -2.002 -1.295) 3.375 1.084 ( 2.389 -2.002 1.295) 3.375 1.143 ( -2.390 0.981 -1.457) 2.966 1.143 ( 2.390 0.981 1.457) 2.966 1.206 ( -0.792 -0.864 -1.169) 1.655 1.206 ( 0.792 -0.864 1.169) 1.655 1.323 ( -0.500 0.363 -0.362) 0.716 1.323 ( 0.500 0.363 0.362) 0.716 1.433 ( -0.759 2.558 -0.622) 2.739 1.433 ( 0.759 2.558 0.622) 2.739 1.532 ( 0.472 -0.593 -2.153) 2.283 1.532 ( -0.472 -0.593 2.153) 2.283 1.724 ( -4.705 1.708 -0.074) 5.006 1.724 ( 4.705 1.708 0.074) 5.006 2.245 ( -0.766 -0.560 -0.371) 1.019 2.245 ( 0.766 -0.560 0.371) 1.019 2.369 ( 0.269 0.986 -0.623) 1.197 2.369 ( -0.269 0.986 0.623) 1.197 2.407 ( -1.535 0.736 -1.341) 2.167 2.407 ( 1.535 0.736 1.341) 2.167 2.452 ( 0.184 0.013 -0.684) 0.708 2.452 ( -0.184 0.013 0.684) 0.708 2.513 ( 0.201 -2.095 -0.584) 2.184 2.513 ( -0.201 -2.095 0.584) 2.184 2.591 ( -0.339 -0.770 -0.531) 0.995 2.591 ( 0.339 -0.770 0.531) 0.995 3.540 ( -1.030 0.171 -2.196) 2.432 3.540 ( 1.030 0.171 2.196) 2.432 3.599 ( -0.056 -0.087 -0.072) 0.126 3.599 ( 0.056 -0.087 0.072) 0.126 4.602 ( -3.977 4.277 -4.427) 7.329 4.602 ( 3.977 4.277 4.427) 7.329 4.671 ( 0.831 -0.145 -1.277) 1.530 4.671 ( -0.831 -0.145 1.277) 1.530 4.698 ( 0.528 2.109 -0.779) 2.310 4.698 ( -0.528 2.109 0.779) 2.310 5.137 ( -2.465 -2.458 -3.272) 4.777 5.137 ( 2.465 -2.458 3.272) 4.777======================= Grid point 164 (75/78) =======================q-point: ( 0.38 0.38 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.557 ( 7.269 0.000 -0.849) 7.318 0.622 ( 5.118 0.000 0.531) 5.146 0.666 ( 6.401 0.000 0.896) 6.464 0.675 ( 8.485 0.000 -0.586) 8.505 0.893 ( -1.591 -0.000 -2.594) 3.043 0.902 ( -2.328 -0.000 2.362) 3.317 0.923 ( -3.226 -0.000 -0.144) 3.229 0.933 ( -1.114 -0.000 -0.239) 1.139 0.970 ( -0.621 -0.000 -0.110) 0.631 0.987 ( 3.617 0.000 1.413) 3.884 1.041 ( -2.720 -0.000 -1.212) 2.978 1.088 ( -1.506 -0.000 -0.511) 1.590 1.155 ( 4.955 0.000 1.092) 5.074 1.213 ( 2.935 0.000 3.040) 4.226 1.292 ( -0.365 -0.000 -0.536) 0.648 1.298 ( 1.261 0.000 -2.486) 2.788 1.310 ( 2.641 0.000 1.884) 3.244 1.320 ( 0.950 0.000 -2.758) 2.917 1.396 ( 0.662 0.000 3.915) 3.971 1.479 ( -3.097 -0.000 -1.914) 3.640 1.577 ( -0.200 -0.000 5.346) 5.349 1.594 ( 1.554 0.000 -4.282) 4.555 1.656 ( 2.282 0.000 1.141) 2.551 1.695 ( 1.655 0.000 -2.396) 2.912 2.244 ( -0.634 -0.000 -1.873) 1.977 2.246 ( -0.506 -0.000 2.184) 2.242 2.312 ( 0.756 0.000 -1.751) 1.907 2.338 ( -0.440 -0.000 1.641) 1.699 2.403 ( -1.711 -0.000 -0.178) 1.720 2.410 ( -1.219 -0.000 -0.907) 1.520 2.479 ( -0.519 -0.000 1.001) 1.128 2.487 ( -0.209 -0.000 -0.402) 0.453 2.515 ( -1.527 -0.000 0.337) 1.564 2.524 ( -1.771 -0.000 -0.376) 1.810 2.579 ( -0.628 -0.000 0.431) 0.762 2.593 ( -1.003 -0.000 -0.527) 1.133 3.545 ( 2.687 0.000 0.266) 2.700 3.575 ( 0.642 0.000 -0.093) 0.649 3.583 ( -0.618 -0.000 -0.212) 0.653 3.626 ( 0.175 0.000 -1.521) 1.531 4.523 ( 2.758 0.000 2.828) 3.951 4.605 ( 1.481 0.000 -0.501) 1.564 4.616 ( 0.070 0.000 -3.697) 3.698 4.658 ( -2.038 -0.000 1.182) 2.356 4.684 ( 1.233 0.000 -0.081) 1.236 4.762 ( -4.970 -0.000 6.083) 7.856 5.140 ( 5.153 0.000 -5.541) 7.567 5.171 ( -0.577 -0.000 1.547) 1.651======================= Grid point 165 (76/78) =======================q-point: ( 0.50 0.38 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.636 ( 5.192 -1.869 -2.461) 6.042 0.668 ( 1.996 -1.078 2.162) 3.134 0.753 ( 5.724 -2.273 -0.157) 6.161 0.769 ( 7.200 -1.701 0.446) 7.411 0.851 ( -3.720 0.788 -2.211) 4.398 0.887 ( -2.378 -0.740 2.059) 3.232 0.916 ( -2.869 -0.885 -1.657) 3.429 0.918 ( -2.390 -1.486 2.924) 4.058 0.956 ( 1.136 0.691 -0.673) 1.490 1.008 ( -3.026 0.398 -0.467) 3.088 1.024 ( 2.808 0.078 -0.778) 2.915 1.067 ( -1.904 0.679 0.614) 2.112 1.197 ( 4.440 0.735 0.037) 4.500 1.225 ( 0.689 1.329 1.507) 2.124 1.270 ( -0.238 1.686 1.783) 2.465 1.283 ( 0.593 1.343 -3.063) 3.397 1.341 ( 2.132 -0.061 -0.481) 2.187 1.348 ( 1.373 -1.224 -0.259) 1.858 1.411 ( 0.751 -0.699 2.836) 3.015 1.461 ( -3.356 -1.627 -1.746) 4.118 1.568 ( 0.277 1.824 5.078) 5.403 1.584 ( 0.788 1.497 -4.597) 4.898 1.681 ( 1.912 -0.163 0.066) 1.920 1.708 ( -0.452 -1.192 -0.595) 1.407 2.232 ( 0.144 0.566 -1.329) 1.452 2.241 ( -0.974 0.361 1.513) 1.835 2.333 ( 1.090 -1.505 -1.603) 2.454 2.342 ( -0.177 -0.950 1.596) 1.866 2.397 ( -0.074 -0.733 0.074) 0.741 2.411 ( -1.126 -1.084 -0.824) 1.767 2.471 ( 0.273 0.645 0.859) 1.108 2.483 ( -0.246 0.428 -0.145) 0.515 2.504 ( -1.105 0.429 -0.489) 1.282 2.505 ( -1.507 -0.165 0.189) 1.528 2.571 ( 0.060 0.451 0.243) 0.516 2.579 ( -0.603 0.537 -0.240) 0.842 3.557 ( 1.640 0.672 0.895) 1.985 3.579 ( -0.664 -0.248 -0.397) 0.812 3.587 ( 1.355 0.068 -0.162) 1.367 3.618 ( -0.936 0.534 -1.074) 1.521 4.570 ( 2.443 -1.552 -1.959) 3.495 4.599 ( -1.784 0.242 3.852) 4.252 4.628 ( 1.598 -1.394 0.932) 2.316 4.662 ( -1.064 -0.921 -0.782) 1.610 4.722 ( 2.811 -2.862 -0.936) 4.120 4.765 ( -2.921 -4.655 1.767) 5.773 5.108 ( 2.399 5.565 -2.325) 6.491 5.144 ( -1.763 3.227 0.302) 3.690======================= Grid point 166 (77/78) =======================q-point: ( 0.62 0.38 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.688 ( -0.124 -0.403 -2.527) 2.562 0.688 ( 0.124 -0.403 2.527) 2.562 0.814 ( -2.675 0.093 -2.222) 3.479 0.814 ( 2.675 0.093 2.222) 3.479 0.857 ( -0.990 -1.048 -2.353) 2.759 0.857 ( 0.990 -1.048 2.353) 2.759 0.942 ( 0.581 -2.215 -2.562) 3.436 0.942 ( -0.581 -2.215 2.562) 3.436 0.971 ( -1.293 0.203 -1.127) 1.727 0.971 ( 1.293 0.203 1.127) 1.727 1.038 ( -2.072 0.177 -1.175) 2.389 1.038 ( 2.072 0.177 1.175) 2.389 1.192 ( 0.522 2.221 -2.467) 3.360 1.192 ( -0.522 2.221 2.467) 3.360 1.249 ( -0.695 1.644 -2.353) 2.953 1.249 ( 0.695 1.644 2.353) 2.953 1.354 ( -0.452 0.476 -0.507) 0.830 1.354 ( 0.452 0.476 0.507) 0.830 1.459 ( -2.711 -1.694 -2.132) 3.843 1.459 ( 2.711 -1.694 2.132) 3.843 1.541 ( -0.036 2.360 -4.562) 5.136 1.541 ( 0.036 2.360 4.562) 5.136 1.715 ( -2.459 -1.248 -0.048) 2.758 1.715 ( 2.459 -1.248 0.048) 2.758 2.229 ( 0.810 -0.024 -1.103) 1.369 2.229 ( -0.810 -0.024 1.103) 1.369 2.370 ( -0.547 -1.590 -0.989) 1.951 2.370 ( 0.547 -1.590 0.989) 1.951 2.417 ( -0.834 -0.623 -1.231) 1.612 2.417 ( 0.834 -0.623 1.231) 1.612 2.466 ( 0.673 0.603 -0.718) 1.154 2.466 ( -0.673 0.603 0.718) 1.154 2.490 ( -1.044 0.860 -0.429) 1.419 2.490 ( 1.044 0.860 0.429) 1.419 2.569 ( -0.012 -0.126 -0.044) 0.134 2.569 ( 0.012 -0.126 0.044) 0.134 3.564 ( -1.737 0.716 -1.800) 2.602 3.564 ( 1.737 0.716 1.800) 2.602 3.595 ( -0.048 0.157 -0.369) 0.404 3.595 ( 0.048 0.157 0.369) 0.404 4.603 ( 2.044 -1.331 -4.920) 5.491 4.603 ( -2.044 -1.331 4.920) 5.491 4.657 ( -0.633 0.115 -0.951) 1.149 4.657 ( 0.633 0.115 0.951) 1.149 4.843 ( -7.021 -4.413 -2.889) 8.781 4.843 ( 7.021 -4.413 2.889) 8.781 5.030 ( -6.739 4.122 0.089) 7.900 5.030 ( 6.739 4.122 -0.089) 7.900======================= Grid point 175 (78/78) =======================q-point: ( 0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.653 ( 3.076 0.000 -2.697) 4.091 0.653 ( -3.076 -0.000 2.697) 4.091 0.796 ( -6.401 -0.000 0.131) 6.402 0.796 ( 6.401 0.000 -0.131) 6.402 0.834 ( 7.034 0.000 -2.395) 7.431 0.834 ( -7.034 -0.000 2.395) 7.431 0.892 ( 1.356 0.000 -3.392) 3.653 0.892 ( -1.356 -0.000 3.392) 3.653 0.980 ( -2.497 -0.000 -0.640) 2.577 0.980 ( 2.497 0.000 0.640) 2.577 1.055 ( -2.862 -0.000 0.920) 3.006 1.055 ( 2.862 0.000 -0.920) 3.006 1.235 ( 2.289 0.000 -2.078) 3.092 1.235 ( -2.289 -0.000 2.078) 3.092 1.295 ( -0.175 -0.000 -2.492) 2.498 1.295 ( 0.175 0.000 2.492) 2.498 1.345 ( 0.659 0.000 -0.496) 0.824 1.345 ( -0.659 -0.000 0.496) 0.824 1.415 ( -1.486 -0.000 -1.964) 2.463 1.415 ( 1.486 0.000 1.964) 2.463 1.592 ( 0.401 0.000 -5.298) 5.313 1.592 ( -0.401 -0.000 5.298) 5.313 1.694 ( -0.899 -0.000 -1.840) 2.047 1.694 ( 0.899 0.000 1.840) 2.047 2.241 ( 0.643 0.000 -1.540) 1.669 2.241 ( -0.643 -0.000 1.540) 1.669 2.327 ( 1.436 0.000 -1.782) 2.289 2.327 ( -1.436 -0.000 1.782) 2.289 2.388 ( -0.485 -0.000 -0.259) 0.550 2.388 ( 0.485 0.000 0.259) 0.550 2.481 ( -0.187 -0.000 -1.309) 1.322 2.481 ( 0.187 0.000 1.309) 1.322 2.499 ( -0.284 -0.000 -0.466) 0.546 2.499 ( 0.284 0.000 0.466) 0.546 2.579 ( -0.354 -0.000 -0.387) 0.524 2.579 ( 0.354 0.000 0.387) 0.524 3.571 ( -0.616 -0.000 -0.313) 0.691 3.571 ( 0.616 0.000 0.313) 0.691 3.609 ( -1.744 -0.000 -0.757) 1.902 3.609 ( 1.744 0.000 0.757) 1.902 4.585 ( 4.701 0.000 -3.623) 5.935 4.585 ( -4.701 -0.000 3.623) 5.935 4.616 ( 0.009 0.000 -1.955) 1.955 4.616 ( -0.009 -0.000 1.955) 1.955 4.714 ( 1.961 0.000 -0.797) 2.117 4.714 ( -1.961 -0.000 0.797) 2.117 5.172 ( 0.734 0.000 -3.429) 3.507 5.172 ( -0.734 -0.000 3.429) 3.507=================== 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 1.943 1.300 0.966 -0.000 -0.061 0.000 3/12288 20.0 0.792 0.500 0.423 -0.000 -0.020 0.000 3/12288 30.0 0.514 0.322 0.283 -0.000 -0.012 0.000 3/12288 40.0 0.396 0.246 0.218 0.000 -0.008 0.000 3/12288 50.0 0.334 0.206 0.181 0.000 -0.005 0.000 3/12288 60.0 0.294 0.180 0.157 0.000 -0.003 0.000 3/12288 70.0 0.264 0.161 0.140 0.000 -0.002 0.000 3/12288 80.0 0.240 0.146 0.126 0.000 -0.001 0.000 3/12288 90.0 0.221 0.134 0.115 0.000 -0.001 0.000 3/12288 100.0 0.204 0.124 0.106 0.000 -0.000 0.000 3/12288 110.0 0.189 0.115 0.098 0.000 0.000 0.000 3/12288 120.0 0.176 0.107 0.091 0.000 0.000 0.000 3/12288 130.0 0.165 0.100 0.085 0.000 0.000 0.000 3/12288 140.0 0.155 0.094 0.080 0.000 0.000 0.000 3/12288 150.0 0.146 0.088 0.075 0.000 0.000 0.000 3/12288 160.0 0.138 0.083 0.071 0.000 0.000 0.000 3/12288 170.0 0.130 0.079 0.067 0.000 0.000 0.000 3/12288 180.0 0.124 0.075 0.063 0.000 0.000 0.000 3/12288 190.0 0.118 0.071 0.060 0.000 0.000 0.000 3/12288 200.0 0.113 0.068 0.057 0.000 0.000 0.000 3/12288 210.0 0.108 0.065 0.055 0.000 0.000 0.000 3/12288 220.0 0.103 0.062 0.053 0.000 0.000 0.000 3/12288 230.0 0.099 0.060 0.050 0.000 0.000 0.000 3/12288 240.0 0.095 0.057 0.048 0.000 0.000 0.000 3/12288 250.0 0.091 0.055 0.047 0.000 0.000 0.000 3/12288 260.0 0.088 0.053 0.045 0.000 0.000 0.000 3/12288 270.0 0.085 0.051 0.043 0.000 0.000 0.000 3/12288 280.0 0.082 0.050 0.042 0.000 0.000 0.000 3/12288 290.0 0.079 0.048 0.040 0.000 0.000 0.000 3/12288 300.0 0.077 0.046 0.039 0.000 0.000 0.000 3/12288 310.0 0.074 0.045 0.038 0.000 0.000 0.000 3/12288 320.0 0.072 0.044 0.037 0.000 0.000 0.000 3/12288 330.0 0.070 0.042 0.036 0.000 0.000 0.000 3/12288 340.0 0.068 0.041 0.035 0.000 0.000 0.000 3/12288 350.0 0.066 0.040 0.034 0.000 0.000 0.000 3/12288 360.0 0.064 0.039 0.033 0.000 0.000 0.000 3/12288 370.0 0.063 0.038 0.032 0.000 0.000 0.000 3/12288 380.0 0.061 0.037 0.031 0.000 0.000 0.000 3/12288 390.0 0.059 0.036 0.030 0.000 0.000 0.000 3/12288 400.0 0.058 0.035 0.029 0.000 0.000 0.000 3/12288 410.0 0.057 0.034 0.029 0.000 0.000 0.000 3/12288 420.0 0.055 0.033 0.028 0.000 0.000 0.000 3/12288 430.0 0.054 0.033 0.027 0.000 0.000 0.000 3/12288 440.0 0.053 0.032 0.027 0.000 0.000 0.000 3/12288 450.0 0.052 0.031 0.026 0.000 0.000 0.000 3/12288 460.0 0.051 0.031 0.026 0.000 0.000 0.000 3/12288 470.0 0.049 0.030 0.025 0.000 0.000 0.000 3/12288 480.0 0.048 0.029 0.025 0.000 0.000 0.000 3/12288 490.0 0.047 0.029 0.024 0.000 0.000 0.000 3/12288 500.0 0.047 0.028 0.024 0.000 0.000 0.000 3/12288 510.0 0.046 0.028 0.023 0.000 0.000 0.000 3/12288 520.0 0.045 0.027 0.023 0.000 0.000 0.000 3/12288 530.0 0.044 0.027 0.022 0.000 0.000 0.000 3/12288 540.0 0.043 0.026 0.022 0.000 0.000 0.000 3/12288 550.0 0.042 0.026 0.022 0.000 0.000 0.000 3/12288 560.0 0.042 0.025 0.021 0.000 0.000 0.000 3/12288 570.0 0.041 0.025 0.021 0.000 0.000 0.000 3/12288 580.0 0.040 0.024 0.020 0.000 0.000 0.000 3/12288 590.0 0.040 0.024 0.020 0.000 0.000 0.000 3/12288 600.0 0.039 0.024 0.020 0.000 0.000 0.000 3/12288 610.0 0.038 0.023 0.019 0.000 0.000 0.000 3/12288 620.0 0.038 0.023 0.019 0.000 0.000 0.000 3/12288 630.0 0.037 0.022 0.019 0.000 0.000 0.000 3/12288 640.0 0.036 0.022 0.019 0.000 0.000 0.000 3/12288 650.0 0.036 0.022 0.018 0.000 0.000 0.000 3/12288 660.0 0.035 0.021 0.018 0.000 0.000 0.000 3/12288 670.0 0.035 0.021 0.018 0.000 0.000 0.000 3/12288 680.0 0.034 0.021 0.017 0.000 0.000 0.000 3/12288 690.0 0.034 0.020 0.017 0.000 0.000 0.000 3/12288 700.0 0.033 0.020 0.017 0.000 0.000 0.000 3/12288 710.0 0.033 0.020 0.017 0.000 0.000 0.000 3/12288 720.0 0.032 0.020 0.016 0.000 0.000 0.000 3/12288 730.0 0.032 0.019 0.016 0.000 0.000 0.000 3/12288 740.0 0.032 0.019 0.016 0.000 0.000 0.000 3/12288 750.0 0.031 0.019 0.016 0.000 0.000 0.000 3/12288 760.0 0.031 0.019 0.016 0.000 0.000 0.000 3/12288 770.0 0.030 0.018 0.015 0.000 0.000 0.000 3/12288 780.0 0.030 0.018 0.015 0.000 0.000 0.000 3/12288 790.0 0.030 0.018 0.015 0.000 0.000 0.000 3/12288 800.0 0.029 0.018 0.015 0.000 0.000 0.000 3/12288 810.0 0.029 0.017 0.015 0.000 0.000 0.000 3/12288 820.0 0.029 0.017 0.014 0.000 0.000 0.000 3/12288 830.0 0.028 0.017 0.014 0.000 0.000 0.000 3/12288 840.0 0.028 0.017 0.014 0.000 0.000 0.000 3/12288 850.0 0.028 0.017 0.014 0.000 0.000 0.000 3/12288 860.0 0.027 0.016 0.014 0.000 0.000 0.000 3/12288 870.0 0.027 0.016 0.014 0.000 0.000 0.000 3/12288 880.0 0.027 0.016 0.013 0.000 0.000 0.000 3/12288 890.0 0.026 0.016 0.013 0.000 0.000 0.000 3/12288 900.0 0.026 0.016 0.013 0.000 0.000 0.000 3/12288 910.0 0.026 0.016 0.013 0.000 0.000 0.000 3/12288 920.0 0.025 0.015 0.013 0.000 0.000 0.000 3/12288 930.0 0.025 0.015 0.013 0.000 0.000 0.000 3/12288 940.0 0.025 0.015 0.013 0.000 0.000 0.000 3/12288 950.0 0.025 0.015 0.012 0.000 0.000 0.000 3/12288 960.0 0.024 0.015 0.012 0.000 0.000 0.000 3/12288 970.0 0.024 0.015 0.012 0.000 0.000 0.000 3/12288 980.0 0.024 0.014 0.012 0.000 0.000 0.000 3/12288 990.0 0.024 0.014 0.012 0.000 0.000 0.000 3/12288 1000.0 0.023 0.014 0.012 0.000 0.000 0.000 3/12288Thermal conductivity related properties were written into "kappa-m884.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 20:12:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|