# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/6dfe9377-f71b-4d0b-904d-dffd45e517ca/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 K2LiAlP2 / Ibam (72) / materials id 6450](https://mdr.nims.go.jp/datasets/541399e8-f251-402e-a23d-08673cc07525) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 21:39:18]-------------------------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 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Ibam (72)Number of symmetry operations in supercell: 96------------------------------ primitive cell ------------------------------Lattice vectors: a -3.053387690000000 7.369842689999999 3.034495264999999 b 3.053387690000000 -7.369842689999999 3.034495264999999 c 3.053387690000000 7.369842689999999 -3.034495264999999Atomic positions (fractional): *1 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 *3 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 4 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 *5 P 0.41103919708239 0.77761475854512 0.18865395562751 30.974 6 P 0.91103919708239 0.72238524145488 0.63342443853727 30.974 7 P 0.08896080291761 0.27761475854512 0.36657556146273 30.974 8 P 0.58896080291761 0.22238524145488 0.81134604437249 30.974 *9 K 0.32595842153789 0.27288063451996 0.59883905605784 39.098 10 K 0.67404157846211 0.72711936548004 0.40116094394215 39.098 11 K 0.17404157846211 0.77288063451996 0.94692221298207 39.098 12 K 0.82595842153789 0.22711936548004 0.05307778701793 39.098-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.106775380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.739685379999997 0.000000000000000 c 0.000000000000000 0.000000000000000 6.068990529999998Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 2 3 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 2 *5 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 3 6 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 4 7 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 3 8 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 4 *9 P 0.77761475854512 0.41103919708239 0.00000000000000 30.974 > 5 10 P 0.22238524145488 0.41103919708239 0.50000000000000 30.974 > 6 11 P 0.27761475854512 0.08896080291761 0.00000000000000 30.974 > 7 12 P 0.72238524145488 0.08896080291761 0.50000000000000 30.974 > 8 13 P 0.27761475854512 0.91103919708239 0.50000000000000 30.974 > 5 14 P 0.72238524145488 0.91103919708239 0.00000000000000 30.974 > 6 15 P 0.77761475854512 0.58896080291761 0.50000000000000 30.974 > 7 16 P 0.22238524145488 0.58896080291761 0.00000000000000 30.974 > 8 *17 K 0.27288063451996 0.32595842153789 0.00000000000000 39.098 > 9 18 K 0.22711936548004 0.17404157846211 0.50000000000000 39.098 > 10 19 K 0.77288063451996 0.17404157846211 0.00000000000000 39.098 > 11 20 K 0.72711936548004 0.32595842153789 0.50000000000000 39.098 > 12 21 K 0.77288063451996 0.82595842153789 0.50000000000000 39.098 > 9 22 K 0.72711936548004 0.67404157846211 0.00000000000000 39.098 > 10 23 K 0.27288063451996 0.67404157846211 0.50000000000000 39.098 > 11 24 K 0.22711936548004 0.82595842153789 0.00000000000000 39.098 > 12-------------------------------- super cell --------------------------------Lattice vectors: a 12.213550760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.739685379999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.206971589999995Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.58333333333333 6.941 > 1 4 Li 0.50000000000000 0.00000000000000 0.58333333333333 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.91666666666667 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.91666666666667 6.941 > 1 7 Li 0.00000000000000 0.00000000000000 0.08333333333333 6.941 > 2 8 Li 0.50000000000000 0.00000000000000 0.08333333333333 6.941 > 2 9 Li 0.00000000000000 0.00000000000000 0.41666666666667 6.941 > 2 10 Li 0.50000000000000 0.00000000000000 0.41666666666667 6.941 > 2 11 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 2 12 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 2 13 Li 0.25000000000000 0.50000000000000 0.08333333333333 6.941 > 1 14 Li 0.75000000000000 0.50000000000000 0.08333333333333 6.941 > 1 15 Li 0.25000000000000 0.50000000000000 0.41666666666667 6.941 > 1 16 Li 0.75000000000000 0.50000000000000 0.41666666666667 6.941 > 1 17 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 18 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 2 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 2 21 Li 0.25000000000000 0.50000000000000 0.58333333333333 6.941 > 2 22 Li 0.75000000000000 0.50000000000000 0.58333333333333 6.941 > 2 23 Li 0.25000000000000 0.50000000000000 0.91666666666667 6.941 > 2 24 Li 0.75000000000000 0.50000000000000 0.91666666666667 6.941 > 2 *25 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 3 26 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 3 27 Al 0.25000000000000 0.00000000000000 0.58333333333333 26.982 > 3 28 Al 0.75000000000000 0.00000000000000 0.58333333333333 26.982 > 3 29 Al 0.25000000000000 0.00000000000000 0.91666666666667 26.982 > 3 30 Al 0.75000000000000 0.00000000000000 0.91666666666667 26.982 > 3 31 Al 0.25000000000000 0.00000000000000 0.08333333333333 26.982 > 4 32 Al 0.75000000000000 0.00000000000000 0.08333333333333 26.982 > 4 33 Al 0.25000000000000 0.00000000000000 0.41666666666667 26.982 > 4 34 Al 0.75000000000000 0.00000000000000 0.41666666666667 26.982 > 4 35 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 4 36 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 4 37 Al 0.00000000000000 0.50000000000000 0.08333333333333 26.982 > 3 38 Al 0.50000000000000 0.50000000000000 0.08333333333333 26.982 > 3 39 Al 0.00000000000000 0.50000000000000 0.41666666666667 26.982 > 3 40 Al 0.50000000000000 0.50000000000000 0.41666666666667 26.982 > 3 41 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 3 42 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 3 43 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 4 44 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 4 45 Al 0.00000000000000 0.50000000000000 0.58333333333333 26.982 > 4 46 Al 0.50000000000000 0.50000000000000 0.58333333333333 26.982 > 4 47 Al 0.00000000000000 0.50000000000000 0.91666666666667 26.982 > 4 48 Al 0.50000000000000 0.50000000000000 0.91666666666667 26.982 > 4 *49 P 0.38880737927256 0.41103919708239 0.00000000000000 30.974 > 5 50 P 0.88880737927256 0.41103919708239 0.00000000000000 30.974 > 5 51 P 0.38880737927256 0.41103919708239 0.33333333333333 30.974 > 5 52 P 0.88880737927256 0.41103919708239 0.33333333333333 30.974 > 5 53 P 0.38880737927256 0.41103919708239 0.66666666666667 30.974 > 5 54 P 0.88880737927256 0.41103919708239 0.66666666666667 30.974 > 5 55 P 0.11119262072744 0.41103919708239 0.16666666666667 30.974 > 6 56 P 0.61119262072744 0.41103919708239 0.16666666666667 30.974 > 6 57 P 0.11119262072744 0.41103919708239 0.50000000000000 30.974 > 6 58 P 0.61119262072744 0.41103919708239 0.50000000000000 30.974 > 6 59 P 0.11119262072744 0.41103919708239 0.83333333333333 30.974 > 6 60 P 0.61119262072744 0.41103919708239 0.83333333333333 30.974 > 6 61 P 0.13880737927256 0.08896080291761 0.00000000000000 30.974 > 7 62 P 0.63880737927256 0.08896080291761 0.00000000000000 30.974 > 7 63 P 0.13880737927256 0.08896080291761 0.33333333333333 30.974 > 7 64 P 0.63880737927256 0.08896080291761 0.33333333333333 30.974 > 7 65 P 0.13880737927256 0.08896080291761 0.66666666666667 30.974 > 7 66 P 0.63880737927256 0.08896080291761 0.66666666666667 30.974 > 7 67 P 0.36119262072744 0.08896080291761 0.16666666666667 30.974 > 8 68 P 0.86119262072744 0.08896080291761 0.16666666666667 30.974 > 8 69 P 0.36119262072744 0.08896080291761 0.50000000000000 30.974 > 8 70 P 0.86119262072744 0.08896080291761 0.50000000000000 30.974 > 8 71 P 0.36119262072744 0.08896080291761 0.83333333333333 30.974 > 8 72 P 0.86119262072744 0.08896080291761 0.83333333333333 30.974 > 8 73 P 0.13880737927256 0.91103919708239 0.16666666666667 30.974 > 5 74 P 0.63880737927256 0.91103919708239 0.16666666666667 30.974 > 5 75 P 0.13880737927256 0.91103919708239 0.50000000000000 30.974 > 5 76 P 0.63880737927256 0.91103919708239 0.50000000000000 30.974 > 5 77 P 0.13880737927256 0.91103919708239 0.83333333333333 30.974 > 5 78 P 0.63880737927256 0.91103919708239 0.83333333333333 30.974 > 5 79 P 0.36119262072744 0.91103919708239 0.00000000000000 30.974 > 6 80 P 0.86119262072744 0.91103919708239 0.00000000000000 30.974 > 6 81 P 0.36119262072744 0.91103919708239 0.33333333333333 30.974 > 6 82 P 0.86119262072744 0.91103919708239 0.33333333333333 30.974 > 6 83 P 0.36119262072744 0.91103919708239 0.66666666666667 30.974 > 6 84 P 0.86119262072744 0.91103919708239 0.66666666666667 30.974 > 6 85 P 0.38880737927256 0.58896080291761 0.16666666666667 30.974 > 7 86 P 0.88880737927256 0.58896080291761 0.16666666666667 30.974 > 7 87 P 0.38880737927256 0.58896080291761 0.50000000000000 30.974 > 7 88 P 0.88880737927256 0.58896080291761 0.50000000000000 30.974 > 7 89 P 0.38880737927256 0.58896080291761 0.83333333333333 30.974 > 7 90 P 0.88880737927256 0.58896080291761 0.83333333333333 30.974 > 7 91 P 0.11119262072744 0.58896080291761 0.00000000000000 30.974 > 8 92 P 0.61119262072744 0.58896080291761 0.00000000000000 30.974 > 8 93 P 0.11119262072744 0.58896080291761 0.33333333333333 30.974 > 8 94 P 0.61119262072744 0.58896080291761 0.33333333333333 30.974 > 8 95 P 0.11119262072744 0.58896080291761 0.66666666666667 30.974 > 8 96 P 0.61119262072744 0.58896080291761 0.66666666666667 30.974 > 8 *97 K 0.13644031725998 0.32595842153789 0.00000000000000 39.098 > 9 98 K 0.63644031725998 0.32595842153789 0.00000000000000 39.098 > 9 99 K 0.13644031725998 0.32595842153789 0.33333333333333 39.098 > 9 100 K 0.63644031725998 0.32595842153789 0.33333333333333 39.098 > 9 101 K 0.13644031725998 0.32595842153789 0.66666666666667 39.098 > 9 102 K 0.63644031725998 0.32595842153789 0.66666666666667 39.098 > 9 103 K 0.11355968274002 0.17404157846211 0.16666666666667 39.098 > 10 104 K 0.61355968274002 0.17404157846211 0.16666666666667 39.098 > 10 105 K 0.11355968274002 0.17404157846211 0.50000000000000 39.098 > 10 106 K 0.61355968274002 0.17404157846211 0.50000000000000 39.098 > 10 107 K 0.11355968274002 0.17404157846211 0.83333333333333 39.098 > 10 108 K 0.61355968274002 0.17404157846211 0.83333333333333 39.098 > 10 109 K 0.38644031725998 0.17404157846211 0.00000000000000 39.098 > 11 110 K 0.88644031725998 0.17404157846211 0.00000000000000 39.098 > 11 111 K 0.38644031725998 0.17404157846211 0.33333333333333 39.098 > 11 112 K 0.88644031725998 0.17404157846211 0.33333333333333 39.098 > 11 113 K 0.38644031725998 0.17404157846211 0.66666666666667 39.098 > 11 114 K 0.88644031725998 0.17404157846211 0.66666666666667 39.098 > 11 115 K 0.36355968274002 0.32595842153789 0.16666666666667 39.098 > 12 116 K 0.86355968274002 0.32595842153789 0.16666666666667 39.098 > 12 117 K 0.36355968274002 0.32595842153789 0.50000000000000 39.098 > 12 118 K 0.86355968274002 0.32595842153789 0.50000000000000 39.098 > 12 119 K 0.36355968274002 0.32595842153789 0.83333333333333 39.098 > 12 120 K 0.86355968274002 0.32595842153789 0.83333333333333 39.098 > 12 121 K 0.38644031725998 0.82595842153789 0.16666666666667 39.098 > 9 122 K 0.88644031725998 0.82595842153789 0.16666666666667 39.098 > 9 123 K 0.38644031725998 0.82595842153789 0.50000000000000 39.098 > 9 124 K 0.88644031725998 0.82595842153789 0.50000000000000 39.098 > 9 125 K 0.38644031725998 0.82595842153789 0.83333333333333 39.098 > 9 126 K 0.88644031725998 0.82595842153789 0.83333333333333 39.098 > 9 127 K 0.36355968274002 0.67404157846211 0.00000000000000 39.098 > 10 128 K 0.86355968274002 0.67404157846211 0.00000000000000 39.098 > 10 129 K 0.36355968274002 0.67404157846211 0.33333333333333 39.098 > 10 130 K 0.86355968274002 0.67404157846211 0.33333333333333 39.098 > 10 131 K 0.36355968274002 0.67404157846211 0.66666666666667 39.098 > 10 132 K 0.86355968274002 0.67404157846211 0.66666666666667 39.098 > 10 133 K 0.13644031725998 0.67404157846211 0.16666666666667 39.098 > 11 134 K 0.63644031725998 0.67404157846211 0.16666666666667 39.098 > 11 135 K 0.13644031725998 0.67404157846211 0.50000000000000 39.098 > 11 136 K 0.63644031725998 0.67404157846211 0.50000000000000 39.098 > 11 137 K 0.13644031725998 0.67404157846211 0.83333333333333 39.098 > 11 138 K 0.63644031725998 0.67404157846211 0.83333333333333 39.098 > 11 139 K 0.11355968274002 0.82595842153789 0.00000000000000 39.098 > 12 140 K 0.61355968274002 0.82595842153789 0.00000000000000 39.098 > 12 141 K 0.11355968274002 0.82595842153789 0.33333333333333 39.098 > 12 142 K 0.61355968274002 0.82595842153789 0.33333333333333 39.098 > 12 143 K 0.11355968274002 0.82595842153789 0.66666666666667 39.098 > 12 144 K 0.61355968274002 0.82595842153789 0.66666666666667 39.098 > 12----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1364071 0.0000000 0.0000000 0.0000000 5.1896988 0.0000000 0.0000000 0.0000000 6.7889703-------------------------- Born effective charges -------------------------- 1 Li 1.3329165 0.0000000 0.0000000 0.0000000 0.1830122 0.0000000 0.0000000 0.0000000 0.8398248 2 Li 1.3329165 0.0000000 0.0000000 0.0000000 0.1830122 0.0000000 0.0000000 0.0000000 0.8398248 3 Al 1.6567078 0.0000000 0.0000000 0.0000000 0.8435341 0.0000000 0.0000000 0.0000000 3.1359739 4 Al 1.6567078 0.0000000 0.0000000 0.0000000 0.8435341 0.0000000 0.0000000 0.0000000 3.1359739 5 P -2.5120617 -0.5266552 0.0000000 -0.4500801 -1.8281740 0.0000000 0.0000000 0.0000000 -3.0430353 6 P -2.5120617 0.5266552 0.0000000 0.4500801 -1.8281740 0.0000000 0.0000000 0.0000000 -3.0430353 7 P -2.5120617 0.5266552 0.0000000 0.4500801 -1.8281740 0.0000000 0.0000000 0.0000000 -3.0430353 8 P -2.5120617 -0.5266552 0.0000000 -0.4500801 -1.8281740 0.0000000 0.0000000 0.0000000 -3.0430353 9 K 1.0172495 -0.1514016 0.0000000 -0.0553093 1.3149009 0.0000000 0.0000000 0.0000000 1.0551359 10 K 1.0172495 -0.1514016 0.0000000 -0.0553093 1.3149009 0.0000000 0.0000000 0.0000000 1.0551359 11 K 1.0172495 0.1514016 0.0000000 0.0553093 1.3149009 0.0000000 0.0000000 0.0000000 1.0551359 12 K 1.0172495 0.1514016 0.0000000 0.0553093 1.3149009 0.0000000 0.0000000 0.0000000 1.0551359----------------------------------------------------------------------------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: 432/432Permutation basis: 9108/9108Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1108Number of blocks in projector: 1108Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 248Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 176Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 172Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 172Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 172Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 168Use standard eigh solver.Tree of FC basis block matrices:- (1108, 1092), data: False|-- (168, 168), data: True|-- (172, 168), data: True|-- (172, 168), data: True|-- (172, 168), data: True|-- (176, 176), data: True|-- (248, 244), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.005Solver_block: 100 / 240 - Time: 1.646Solver_block: 200 / 240 - Time: 1.594Solver_block: 240 / 240 - Time: 0.705Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.982--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432Permutation basis: 9108/9108Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1108Number of blocks in projector: 1108Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 248Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 176Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 172Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 172Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 172Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 168Use standard eigh solver.Tree of FC basis block matrices:- (1108, 1092), data: False|-- (168, 168), data: True|-- (172, 168), data: True|-- (172, 168), data: True|-- (172, 168), data: True|-- (176, 176), data: True|-- (248, 244), 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 2026-01-07 21:39:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 21:39:38]-------------------------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 1 3]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Ibam (72)------------------------------ primitive cell ------------------------------Lattice vectors: a -3.053387690000000 7.369842689999999 3.034495264999999 b 3.053387690000000 -7.369842689999999 3.034495264999999 c 3.053387690000000 7.369842689999999 -3.034495264999999Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 3 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 4 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 5 P 0.41103919708239 0.77761475854512 0.18865395562751 30.974 6 P 0.91103919708239 0.72238524145488 0.63342443853727 30.974 7 P 0.08896080291761 0.27761475854512 0.36657556146273 30.974 8 P 0.58896080291761 0.22238524145488 0.81134604437249 30.974 9 K 0.32595842153789 0.27288063451996 0.59883905605784 39.098 10 K 0.67404157846211 0.72711936548004 0.40116094394215 39.098 11 K 0.17404157846211 0.77288063451996 0.94692221298207 39.098 12 K 0.82595842153789 0.22711936548004 0.05307778701793 39.098-------------------------------- supercell ---------------------------------Lattice vectors: a 12.213550760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.739685379999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.206971589999995Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.58333333333333 6.941 > 1 4 Li 0.50000000000000 0.00000000000000 0.58333333333333 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.91666666666667 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.91666666666667 6.941 > 1 7 Li 0.00000000000000 0.00000000000000 0.08333333333333 6.941 > 7 8 Li 0.50000000000000 0.00000000000000 0.08333333333333 6.941 > 7 9 Li 0.00000000000000 0.00000000000000 0.41666666666667 6.941 > 7 10 Li 0.50000000000000 0.00000000000000 0.41666666666667 6.941 > 7 11 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 7 12 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 7 13 Li 0.25000000000000 0.50000000000000 0.08333333333333 6.941 > 1 14 Li 0.75000000000000 0.50000000000000 0.08333333333333 6.941 > 1 15 Li 0.25000000000000 0.50000000000000 0.41666666666667 6.941 > 1 16 Li 0.75000000000000 0.50000000000000 0.41666666666667 6.941 > 1 17 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 18 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 7 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 7 21 Li 0.25000000000000 0.50000000000000 0.58333333333333 6.941 > 7 22 Li 0.75000000000000 0.50000000000000 0.58333333333333 6.941 > 7 23 Li 0.25000000000000 0.50000000000000 0.91666666666667 6.941 > 7 24 Li 0.75000000000000 0.50000000000000 0.91666666666667 6.941 > 7 25 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 25 26 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 25 27 Al 0.25000000000000 0.00000000000000 0.58333333333333 26.982 > 25 28 Al 0.75000000000000 0.00000000000000 0.58333333333333 26.982 > 25 29 Al 0.25000000000000 0.00000000000000 0.91666666666667 26.982 > 25 30 Al 0.75000000000000 0.00000000000000 0.91666666666667 26.982 > 25 31 Al 0.25000000000000 0.00000000000000 0.08333333333333 26.982 > 31 32 Al 0.75000000000000 0.00000000000000 0.08333333333333 26.982 > 31 33 Al 0.25000000000000 0.00000000000000 0.41666666666667 26.982 > 31 34 Al 0.75000000000000 0.00000000000000 0.41666666666667 26.982 > 31 35 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 31 36 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 31 37 Al 0.00000000000000 0.50000000000000 0.08333333333333 26.982 > 25 38 Al 0.50000000000000 0.50000000000000 0.08333333333333 26.982 > 25 39 Al 0.00000000000000 0.50000000000000 0.41666666666667 26.982 > 25 40 Al 0.50000000000000 0.50000000000000 0.41666666666667 26.982 > 25 41 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 25 42 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 25 43 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 31 44 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 31 45 Al 0.00000000000000 0.50000000000000 0.58333333333333 26.982 > 31 46 Al 0.50000000000000 0.50000000000000 0.58333333333333 26.982 > 31 47 Al 0.00000000000000 0.50000000000000 0.91666666666667 26.982 > 31 48 Al 0.50000000000000 0.50000000000000 0.91666666666667 26.982 > 31 49 P 0.38880737927256 0.41103919708239 0.00000000000000 30.974 > 49 50 P 0.88880737927256 0.41103919708239 0.00000000000000 30.974 > 49 51 P 0.38880737927256 0.41103919708239 0.33333333333333 30.974 > 49 52 P 0.88880737927256 0.41103919708239 0.33333333333333 30.974 > 49 53 P 0.38880737927256 0.41103919708239 0.66666666666667 30.974 > 49 54 P 0.88880737927256 0.41103919708239 0.66666666666667 30.974 > 49 55 P 0.11119262072744 0.41103919708239 0.16666666666667 30.974 > 55 56 P 0.61119262072744 0.41103919708239 0.16666666666667 30.974 > 55 57 P 0.11119262072744 0.41103919708239 0.50000000000000 30.974 > 55 58 P 0.61119262072744 0.41103919708239 0.50000000000000 30.974 > 55 59 P 0.11119262072744 0.41103919708239 0.83333333333333 30.974 > 55 60 P 0.61119262072744 0.41103919708239 0.83333333333333 30.974 > 55 61 P 0.13880737927256 0.08896080291761 0.00000000000000 30.974 > 61 62 P 0.63880737927256 0.08896080291761 0.00000000000000 30.974 > 61 63 P 0.13880737927256 0.08896080291761 0.33333333333333 30.974 > 61 64 P 0.63880737927256 0.08896080291761 0.33333333333333 30.974 > 61 65 P 0.13880737927256 0.08896080291761 0.66666666666667 30.974 > 61 66 P 0.63880737927256 0.08896080291761 0.66666666666667 30.974 > 61 67 P 0.36119262072744 0.08896080291761 0.16666666666667 30.974 > 67 68 P 0.86119262072744 0.08896080291761 0.16666666666667 30.974 > 67 69 P 0.36119262072744 0.08896080291761 0.50000000000000 30.974 > 67 70 P 0.86119262072744 0.08896080291761 0.50000000000000 30.974 > 67 71 P 0.36119262072744 0.08896080291761 0.83333333333333 30.974 > 67 72 P 0.86119262072744 0.08896080291761 0.83333333333333 30.974 > 67 73 P 0.13880737927256 0.91103919708239 0.16666666666667 30.974 > 49 74 P 0.63880737927256 0.91103919708239 0.16666666666667 30.974 > 49 75 P 0.13880737927256 0.91103919708239 0.50000000000000 30.974 > 49 76 P 0.63880737927256 0.91103919708239 0.50000000000000 30.974 > 49 77 P 0.13880737927256 0.91103919708239 0.83333333333333 30.974 > 49 78 P 0.63880737927256 0.91103919708239 0.83333333333333 30.974 > 49 79 P 0.36119262072744 0.91103919708239 0.00000000000000 30.974 > 55 80 P 0.86119262072744 0.91103919708239 0.00000000000000 30.974 > 55 81 P 0.36119262072744 0.91103919708239 0.33333333333333 30.974 > 55 82 P 0.86119262072744 0.91103919708239 0.33333333333333 30.974 > 55 83 P 0.36119262072744 0.91103919708239 0.66666666666667 30.974 > 55 84 P 0.86119262072744 0.91103919708239 0.66666666666667 30.974 > 55 85 P 0.38880737927256 0.58896080291761 0.16666666666667 30.974 > 61 86 P 0.88880737927256 0.58896080291761 0.16666666666667 30.974 > 61 87 P 0.38880737927256 0.58896080291761 0.50000000000000 30.974 > 61 88 P 0.88880737927256 0.58896080291761 0.50000000000000 30.974 > 61 89 P 0.38880737927256 0.58896080291761 0.83333333333333 30.974 > 61 90 P 0.88880737927256 0.58896080291761 0.83333333333333 30.974 > 61 91 P 0.11119262072744 0.58896080291761 0.00000000000000 30.974 > 67 92 P 0.61119262072744 0.58896080291761 0.00000000000000 30.974 > 67 93 P 0.11119262072744 0.58896080291761 0.33333333333333 30.974 > 67 94 P 0.61119262072744 0.58896080291761 0.33333333333333 30.974 > 67 95 P 0.11119262072744 0.58896080291761 0.66666666666667 30.974 > 67 96 P 0.61119262072744 0.58896080291761 0.66666666666667 30.974 > 67 97 K 0.13644031725998 0.32595842153789 0.00000000000000 39.098 > 97 98 K 0.63644031725998 0.32595842153789 0.00000000000000 39.098 > 97 99 K 0.13644031725998 0.32595842153789 0.33333333333333 39.098 > 97 100 K 0.63644031725998 0.32595842153789 0.33333333333333 39.098 > 97 101 K 0.13644031725998 0.32595842153789 0.66666666666667 39.098 > 97 102 K 0.63644031725998 0.32595842153789 0.66666666666667 39.098 > 97 103 K 0.11355968274002 0.17404157846211 0.16666666666667 39.098 > 103 104 K 0.61355968274002 0.17404157846211 0.16666666666667 39.098 > 103 105 K 0.11355968274002 0.17404157846211 0.50000000000000 39.098 > 103 106 K 0.61355968274002 0.17404157846211 0.50000000000000 39.098 > 103 107 K 0.11355968274002 0.17404157846211 0.83333333333333 39.098 > 103 108 K 0.61355968274002 0.17404157846211 0.83333333333333 39.098 > 103 109 K 0.38644031725998 0.17404157846211 0.00000000000000 39.098 > 109 110 K 0.88644031725998 0.17404157846211 0.00000000000000 39.098 > 109 111 K 0.38644031725998 0.17404157846211 0.33333333333333 39.098 > 109 112 K 0.88644031725998 0.17404157846211 0.33333333333333 39.098 > 109 113 K 0.38644031725998 0.17404157846211 0.66666666666667 39.098 > 109 114 K 0.88644031725998 0.17404157846211 0.66666666666667 39.098 > 109 115 K 0.36355968274002 0.32595842153789 0.16666666666667 39.098 > 115 116 K 0.86355968274002 0.32595842153789 0.16666666666667 39.098 > 115 117 K 0.36355968274002 0.32595842153789 0.50000000000000 39.098 > 115 118 K 0.86355968274002 0.32595842153789 0.50000000000000 39.098 > 115 119 K 0.36355968274002 0.32595842153789 0.83333333333333 39.098 > 115 120 K 0.86355968274002 0.32595842153789 0.83333333333333 39.098 > 115 121 K 0.38644031725998 0.82595842153789 0.16666666666667 39.098 > 97 122 K 0.88644031725998 0.82595842153789 0.16666666666667 39.098 > 97 123 K 0.38644031725998 0.82595842153789 0.50000000000000 39.098 > 97 124 K 0.88644031725998 0.82595842153789 0.50000000000000 39.098 > 97 125 K 0.38644031725998 0.82595842153789 0.83333333333333 39.098 > 97 126 K 0.88644031725998 0.82595842153789 0.83333333333333 39.098 > 97 127 K 0.36355968274002 0.67404157846211 0.00000000000000 39.098 > 103 128 K 0.86355968274002 0.67404157846211 0.00000000000000 39.098 > 103 129 K 0.36355968274002 0.67404157846211 0.33333333333333 39.098 > 103 130 K 0.86355968274002 0.67404157846211 0.33333333333333 39.098 > 103 131 K 0.36355968274002 0.67404157846211 0.66666666666667 39.098 > 103 132 K 0.86355968274002 0.67404157846211 0.66666666666667 39.098 > 103 133 K 0.13644031725998 0.67404157846211 0.16666666666667 39.098 > 109 134 K 0.63644031725998 0.67404157846211 0.16666666666667 39.098 > 109 135 K 0.13644031725998 0.67404157846211 0.50000000000000 39.098 > 109 136 K 0.63644031725998 0.67404157846211 0.50000000000000 39.098 > 109 137 K 0.13644031725998 0.67404157846211 0.83333333333333 39.098 > 109 138 K 0.63644031725998 0.67404157846211 0.83333333333333 39.098 > 109 139 K 0.11355968274002 0.82595842153789 0.00000000000000 39.098 > 115 140 K 0.61355968274002 0.82595842153789 0.00000000000000 39.098 > 115 141 K 0.11355968274002 0.82595842153789 0.33333333333333 39.098 > 115 142 K 0.61355968274002 0.82595842153789 0.33333333333333 39.098 > 115 143 K 0.11355968274002 0.82595842153789 0.66666666666667 39.098 > 115 144 K 0.61355968274002 0.82595842153789 0.66666666666667 39.098 > 115----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1364071 0.0000000 0.0000000 0.0000000 5.1896988 0.0000000 0.0000000 0.0000000 6.7889703-------------------------- Born effective charges -------------------------- 1 Li 1.3329165 0.0000000 0.0000000 0.0000000 0.1830122 0.0000000 0.0000000 0.0000000 0.8398248 2 Li 1.3329165 0.0000000 0.0000000 0.0000000 0.1830122 0.0000000 0.0000000 0.0000000 0.8398248 3 Al 1.6567078 0.0000000 0.0000000 0.0000000 0.8435341 0.0000000 0.0000000 0.0000000 3.1359739 4 Al 1.6567078 0.0000000 0.0000000 0.0000000 0.8435341 0.0000000 0.0000000 0.0000000 3.1359739 5 P -2.5120617 -0.5266552 0.0000000 -0.4500801 -1.8281740 0.0000000 0.0000000 0.0000000 -3.0430353 6 P -2.5120617 0.5266552 0.0000000 0.4500801 -1.8281740 0.0000000 0.0000000 0.0000000 -3.0430353 7 P -2.5120617 0.5266552 0.0000000 0.4500801 -1.8281740 0.0000000 0.0000000 0.0000000 -3.0430353 8 P -2.5120617 -0.5266552 0.0000000 -0.4500801 -1.8281740 0.0000000 0.0000000 0.0000000 -3.0430353 9 K 1.0172495 -0.1514016 0.0000000 -0.0553093 1.3149009 0.0000000 0.0000000 0.0000000 1.0551359 10 K 1.0172495 -0.1514016 0.0000000 -0.0553093 1.3149009 0.0000000 0.0000000 0.0000000 1.0551359 11 K 1.0172495 0.1514016 0.0000000 0.0553093 1.3149009 0.0000000 0.0000000 0.0000000 1.0551359 12 K 1.0172495 0.1514016 0.0000000 0.0553093 1.3149009 0.0000000 0.0000000 0.0000000 1.0551359----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 25, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 2026-01-07 21:39:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 21:39:57]-------------------------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 1 3]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Ibam (72)------------------------------ primitive cell ------------------------------Lattice vectors: a -3.053387690000000 7.369842689999999 3.034495264999999 b 3.053387690000000 -7.369842689999999 3.034495264999999 c 3.053387690000000 7.369842689999999 -3.034495264999999Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 3 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 4 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 5 P 0.41103919708239 0.77761475854512 0.18865395562751 30.974 6 P 0.91103919708239 0.72238524145488 0.63342443853727 30.974 7 P 0.08896080291761 0.27761475854512 0.36657556146273 30.974 8 P 0.58896080291761 0.22238524145488 0.81134604437249 30.974 9 K 0.32595842153789 0.27288063451996 0.59883905605784 39.098 10 K 0.67404157846211 0.72711936548004 0.40116094394215 39.098 11 K 0.17404157846211 0.77288063451996 0.94692221298207 39.098 12 K 0.82595842153789 0.22711936548004 0.05307778701793 39.098-------------------------------- supercell ---------------------------------Lattice vectors: a 12.213550760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.739685379999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.206971589999995Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.58333333333333 6.941 > 1 4 Li 0.50000000000000 0.00000000000000 0.58333333333333 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.91666666666667 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.91666666666667 6.941 > 1 7 Li 0.00000000000000 0.00000000000000 0.08333333333333 6.941 > 7 8 Li 0.50000000000000 0.00000000000000 0.08333333333333 6.941 > 7 9 Li 0.00000000000000 0.00000000000000 0.41666666666667 6.941 > 7 10 Li 0.50000000000000 0.00000000000000 0.41666666666667 6.941 > 7 11 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 7 12 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 7 13 Li 0.25000000000000 0.50000000000000 0.08333333333333 6.941 > 1 14 Li 0.75000000000000 0.50000000000000 0.08333333333333 6.941 > 1 15 Li 0.25000000000000 0.50000000000000 0.41666666666667 6.941 > 1 16 Li 0.75000000000000 0.50000000000000 0.41666666666667 6.941 > 1 17 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 18 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 7 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 7 21 Li 0.25000000000000 0.50000000000000 0.58333333333333 6.941 > 7 22 Li 0.75000000000000 0.50000000000000 0.58333333333333 6.941 > 7 23 Li 0.25000000000000 0.50000000000000 0.91666666666667 6.941 > 7 24 Li 0.75000000000000 0.50000000000000 0.91666666666667 6.941 > 7 25 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 25 26 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 25 27 Al 0.25000000000000 0.00000000000000 0.58333333333333 26.982 > 25 28 Al 0.75000000000000 0.00000000000000 0.58333333333333 26.982 > 25 29 Al 0.25000000000000 0.00000000000000 0.91666666666667 26.982 > 25 30 Al 0.75000000000000 0.00000000000000 0.91666666666667 26.982 > 25 31 Al 0.25000000000000 0.00000000000000 0.08333333333333 26.982 > 31 32 Al 0.75000000000000 0.00000000000000 0.08333333333333 26.982 > 31 33 Al 0.25000000000000 0.00000000000000 0.41666666666667 26.982 > 31 34 Al 0.75000000000000 0.00000000000000 0.41666666666667 26.982 > 31 35 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 31 36 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 31 37 Al 0.00000000000000 0.50000000000000 0.08333333333333 26.982 > 25 38 Al 0.50000000000000 0.50000000000000 0.08333333333333 26.982 > 25 39 Al 0.00000000000000 0.50000000000000 0.41666666666667 26.982 > 25 40 Al 0.50000000000000 0.50000000000000 0.41666666666667 26.982 > 25 41 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 25 42 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 25 43 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 31 44 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 31 45 Al 0.00000000000000 0.50000000000000 0.58333333333333 26.982 > 31 46 Al 0.50000000000000 0.50000000000000 0.58333333333333 26.982 > 31 47 Al 0.00000000000000 0.50000000000000 0.91666666666667 26.982 > 31 48 Al 0.50000000000000 0.50000000000000 0.91666666666667 26.982 > 31 49 P 0.38880737927256 0.41103919708239 0.00000000000000 30.974 > 49 50 P 0.88880737927256 0.41103919708239 0.00000000000000 30.974 > 49 51 P 0.38880737927256 0.41103919708239 0.33333333333333 30.974 > 49 52 P 0.88880737927256 0.41103919708239 0.33333333333333 30.974 > 49 53 P 0.38880737927256 0.41103919708239 0.66666666666667 30.974 > 49 54 P 0.88880737927256 0.41103919708239 0.66666666666667 30.974 > 49 55 P 0.11119262072744 0.41103919708239 0.16666666666667 30.974 > 55 56 P 0.61119262072744 0.41103919708239 0.16666666666667 30.974 > 55 57 P 0.11119262072744 0.41103919708239 0.50000000000000 30.974 > 55 58 P 0.61119262072744 0.41103919708239 0.50000000000000 30.974 > 55 59 P 0.11119262072744 0.41103919708239 0.83333333333333 30.974 > 55 60 P 0.61119262072744 0.41103919708239 0.83333333333333 30.974 > 55 61 P 0.13880737927256 0.08896080291761 0.00000000000000 30.974 > 61 62 P 0.63880737927256 0.08896080291761 0.00000000000000 30.974 > 61 63 P 0.13880737927256 0.08896080291761 0.33333333333333 30.974 > 61 64 P 0.63880737927256 0.08896080291761 0.33333333333333 30.974 > 61 65 P 0.13880737927256 0.08896080291761 0.66666666666667 30.974 > 61 66 P 0.63880737927256 0.08896080291761 0.66666666666667 30.974 > 61 67 P 0.36119262072744 0.08896080291761 0.16666666666667 30.974 > 67 68 P 0.86119262072744 0.08896080291761 0.16666666666667 30.974 > 67 69 P 0.36119262072744 0.08896080291761 0.50000000000000 30.974 > 67 70 P 0.86119262072744 0.08896080291761 0.50000000000000 30.974 > 67 71 P 0.36119262072744 0.08896080291761 0.83333333333333 30.974 > 67 72 P 0.86119262072744 0.08896080291761 0.83333333333333 30.974 > 67 73 P 0.13880737927256 0.91103919708239 0.16666666666667 30.974 > 49 74 P 0.63880737927256 0.91103919708239 0.16666666666667 30.974 > 49 75 P 0.13880737927256 0.91103919708239 0.50000000000000 30.974 > 49 76 P 0.63880737927256 0.91103919708239 0.50000000000000 30.974 > 49 77 P 0.13880737927256 0.91103919708239 0.83333333333333 30.974 > 49 78 P 0.63880737927256 0.91103919708239 0.83333333333333 30.974 > 49 79 P 0.36119262072744 0.91103919708239 0.00000000000000 30.974 > 55 80 P 0.86119262072744 0.91103919708239 0.00000000000000 30.974 > 55 81 P 0.36119262072744 0.91103919708239 0.33333333333333 30.974 > 55 82 P 0.86119262072744 0.91103919708239 0.33333333333333 30.974 > 55 83 P 0.36119262072744 0.91103919708239 0.66666666666667 30.974 > 55 84 P 0.86119262072744 0.91103919708239 0.66666666666667 30.974 > 55 85 P 0.38880737927256 0.58896080291761 0.16666666666667 30.974 > 61 86 P 0.88880737927256 0.58896080291761 0.16666666666667 30.974 > 61 87 P 0.38880737927256 0.58896080291761 0.50000000000000 30.974 > 61 88 P 0.88880737927256 0.58896080291761 0.50000000000000 30.974 > 61 89 P 0.38880737927256 0.58896080291761 0.83333333333333 30.974 > 61 90 P 0.88880737927256 0.58896080291761 0.83333333333333 30.974 > 61 91 P 0.11119262072744 0.58896080291761 0.00000000000000 30.974 > 67 92 P 0.61119262072744 0.58896080291761 0.00000000000000 30.974 > 67 93 P 0.11119262072744 0.58896080291761 0.33333333333333 30.974 > 67 94 P 0.61119262072744 0.58896080291761 0.33333333333333 30.974 > 67 95 P 0.11119262072744 0.58896080291761 0.66666666666667 30.974 > 67 96 P 0.61119262072744 0.58896080291761 0.66666666666667 30.974 > 67 97 K 0.13644031725998 0.32595842153789 0.00000000000000 39.098 > 97 98 K 0.63644031725998 0.32595842153789 0.00000000000000 39.098 > 97 99 K 0.13644031725998 0.32595842153789 0.33333333333333 39.098 > 97 100 K 0.63644031725998 0.32595842153789 0.33333333333333 39.098 > 97 101 K 0.13644031725998 0.32595842153789 0.66666666666667 39.098 > 97 102 K 0.63644031725998 0.32595842153789 0.66666666666667 39.098 > 97 103 K 0.11355968274002 0.17404157846211 0.16666666666667 39.098 > 103 104 K 0.61355968274002 0.17404157846211 0.16666666666667 39.098 > 103 105 K 0.11355968274002 0.17404157846211 0.50000000000000 39.098 > 103 106 K 0.61355968274002 0.17404157846211 0.50000000000000 39.098 > 103 107 K 0.11355968274002 0.17404157846211 0.83333333333333 39.098 > 103 108 K 0.61355968274002 0.17404157846211 0.83333333333333 39.098 > 103 109 K 0.38644031725998 0.17404157846211 0.00000000000000 39.098 > 109 110 K 0.88644031725998 0.17404157846211 0.00000000000000 39.098 > 109 111 K 0.38644031725998 0.17404157846211 0.33333333333333 39.098 > 109 112 K 0.88644031725998 0.17404157846211 0.33333333333333 39.098 > 109 113 K 0.38644031725998 0.17404157846211 0.66666666666667 39.098 > 109 114 K 0.88644031725998 0.17404157846211 0.66666666666667 39.098 > 109 115 K 0.36355968274002 0.32595842153789 0.16666666666667 39.098 > 115 116 K 0.86355968274002 0.32595842153789 0.16666666666667 39.098 > 115 117 K 0.36355968274002 0.32595842153789 0.50000000000000 39.098 > 115 118 K 0.86355968274002 0.32595842153789 0.50000000000000 39.098 > 115 119 K 0.36355968274002 0.32595842153789 0.83333333333333 39.098 > 115 120 K 0.86355968274002 0.32595842153789 0.83333333333333 39.098 > 115 121 K 0.38644031725998 0.82595842153789 0.16666666666667 39.098 > 97 122 K 0.88644031725998 0.82595842153789 0.16666666666667 39.098 > 97 123 K 0.38644031725998 0.82595842153789 0.50000000000000 39.098 > 97 124 K 0.88644031725998 0.82595842153789 0.50000000000000 39.098 > 97 125 K 0.38644031725998 0.82595842153789 0.83333333333333 39.098 > 97 126 K 0.88644031725998 0.82595842153789 0.83333333333333 39.098 > 97 127 K 0.36355968274002 0.67404157846211 0.00000000000000 39.098 > 103 128 K 0.86355968274002 0.67404157846211 0.00000000000000 39.098 > 103 129 K 0.36355968274002 0.67404157846211 0.33333333333333 39.098 > 103 130 K 0.86355968274002 0.67404157846211 0.33333333333333 39.098 > 103 131 K 0.36355968274002 0.67404157846211 0.66666666666667 39.098 > 103 132 K 0.86355968274002 0.67404157846211 0.66666666666667 39.098 > 103 133 K 0.13644031725998 0.67404157846211 0.16666666666667 39.098 > 109 134 K 0.63644031725998 0.67404157846211 0.16666666666667 39.098 > 109 135 K 0.13644031725998 0.67404157846211 0.50000000000000 39.098 > 109 136 K 0.63644031725998 0.67404157846211 0.50000000000000 39.098 > 109 137 K 0.13644031725998 0.67404157846211 0.83333333333333 39.098 > 109 138 K 0.63644031725998 0.67404157846211 0.83333333333333 39.098 > 109 139 K 0.11355968274002 0.82595842153789 0.00000000000000 39.098 > 115 140 K 0.61355968274002 0.82595842153789 0.00000000000000 39.098 > 115 141 K 0.11355968274002 0.82595842153789 0.33333333333333 39.098 > 115 142 K 0.61355968274002 0.82595842153789 0.33333333333333 39.098 > 115 143 K 0.11355968274002 0.82595842153789 0.66666666666667 39.098 > 115 144 K 0.61355968274002 0.82595842153789 0.66666666666667 39.098 > 115----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.1364071 0.0000000 0.0000000 0.0000000 5.1896988 0.0000000 0.0000000 0.0000000 6.7889703-------------------------- Born effective charges -------------------------- 1 Li 1.3329165 0.0000000 0.0000000 0.0000000 0.1830122 0.0000000 0.0000000 0.0000000 0.8398248 2 Li 1.3329165 0.0000000 0.0000000 0.0000000 0.1830122 0.0000000 0.0000000 0.0000000 0.8398248 3 Al 1.6567078 0.0000000 0.0000000 0.0000000 0.8435341 0.0000000 0.0000000 0.0000000 3.1359739 4 Al 1.6567078 0.0000000 0.0000000 0.0000000 0.8435341 0.0000000 0.0000000 0.0000000 3.1359739 5 P -2.5120617 -0.5266552 0.0000000 -0.4500801 -1.8281740 0.0000000 0.0000000 0.0000000 -3.0430353 6 P -2.5120617 0.5266552 0.0000000 0.4500801 -1.8281740 0.0000000 0.0000000 0.0000000 -3.0430353 7 P -2.5120617 0.5266552 0.0000000 0.4500801 -1.8281740 0.0000000 0.0000000 0.0000000 -3.0430353 8 P -2.5120617 -0.5266552 0.0000000 -0.4500801 -1.8281740 0.0000000 0.0000000 0.0000000 -3.0430353 9 K 1.0172495 -0.1514016 0.0000000 -0.0553093 1.3149009 0.0000000 0.0000000 0.0000000 1.0551359 10 K 1.0172495 -0.1514016 0.0000000 -0.0553093 1.3149009 0.0000000 0.0000000 0.0000000 1.0551359 11 K 1.0172495 0.1514016 0.0000000 0.0553093 1.3149009 0.0000000 0.0000000 0.0000000 1.0551359 12 K 1.0172495 0.1514016 0.0000000 0.0553093 1.3149009 0.0000000 0.0000000 0.0000000 1.0551359----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx)Max drift of fc2: 0.00000000 (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 ... Generalized regular grid: [ 1 8 48 ]Grid generation matrix: [ 0 8 8 ] [ 3 0 3 ] [ 8 8 0 ]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: 0.64, Number of G-points: 309, Lambda: 0.16Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/82) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82Calculating 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 3.151 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 4.001 ( 0.000 0.000 0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 5.191 ( 0.000 0.000 0.000) 0.000 5.696 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.913 ( 0.000 0.000 0.000) 0.000 5.936 ( 0.000 0.000 0.000) 0.000 6.271 ( 0.000 0.000 0.000) 0.000 7.127 ( 0.000 0.000 0.000) 0.000 7.737 ( 0.000 0.000 0.000) 0.000 8.355 ( 0.000 0.000 0.000) 0.000 8.491 ( 0.000 0.000 0.000) 0.000 9.089 ( 0.000 0.000 0.000) 0.000 9.215 ( 0.000 0.000 0.000) 0.000 9.573 ( 0.000 0.000 0.000) 0.000 9.707 ( 0.000 0.000 0.000) 0.000 9.750 ( 0.000 0.000 0.000) 0.000 9.772 ( 0.000 0.000 0.000) 0.000 10.274 ( 0.000 0.000 0.000) 0.000 10.528 ( 0.000 0.000 0.000) 0.000 11.945 ( 0.000 0.000 0.000) 0.000 12.106 ( 0.000 0.000 0.000) 0.000 12.395 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/82) =======================q-point: (-0.12 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.856 ( 23.527 0.000 -22.824) 32.778 1.114 ( 26.248 0.000 -26.098) 37.015 1.622 ( 33.955 0.000 -40.403) 52.777 3.077 ( -1.896 -0.000 3.337) 3.838 3.167 ( -3.589 0.000 0.599) 3.638 3.233 ( -0.199 -0.000 4.692) 4.696 3.263 ( 1.489 -0.000 1.561) 2.157 3.320 ( 3.972 -0.000 2.790) 4.854 3.395 ( -6.166 0.000 -6.386) 8.877 3.729 ( -8.164 -0.000 9.785) 12.743 3.935 ( -0.470 0.000 -2.939) 2.977 3.942 ( 0.354 -0.000 6.058) 6.069 4.096 ( -8.614 0.000 -11.042) 14.004 4.589 ( 1.116 0.000 -0.787) 1.366 4.703 ( 12.286 -0.000 0.077) 12.287 5.076 ( -12.997 0.000 -3.517) 13.465 5.454 ( 1.321 -0.000 18.888) 18.934 5.561 ( 4.683 -0.000 12.075) 12.952 6.095 ( -10.469 0.000 -1.201) 10.538 6.208 ( 10.260 0.000 -10.642) 14.782 6.367 ( 2.403 0.000 -11.951) 12.190 7.005 ( -0.046 -0.000 13.238) 13.238 7.830 ( 1.063 0.000 -7.060) 7.139 8.328 ( -3.292 0.000 -6.904) 7.649 8.644 ( 10.731 -0.000 0.994) 10.777 9.075 ( -0.871 -0.000 2.099) 2.272 9.177 ( -1.835 0.000 -2.368) 2.996 9.691 ( 4.690 -0.000 0.520) 4.719 9.787 ( 2.802 -0.000 1.038) 2.989 9.819 ( 2.781 0.000 -4.372) 5.182 10.238 ( -4.928 0.000 -0.812) 4.995 10.447 ( -0.761 -0.000 6.446) 6.491 11.529 ( -20.096 0.000 -14.695) 24.896 12.059 ( -1.585 -0.000 3.635) 3.966 12.118 ( -0.028 -0.000 4.840) 4.840 12.255 ( -4.494 -0.000 7.501) 8.744======================= Grid point 2 (3/82) =======================q-point: (-0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.888 ( 26.632 0.000 -25.775) 37.062 2.100 ( 21.430 0.000 -20.705) 29.799 2.911 ( 16.231 0.000 -22.274) 27.560 2.972 ( -2.539 -0.000 2.039) 3.256 3.086 ( -0.266 -0.000 1.131) 1.161 3.100 ( -0.610 -0.000 6.336) 6.366 3.266 ( 3.376 0.000 -4.936) 5.980 3.327 ( 2.841 -0.000 4.021) 4.923 3.390 ( -6.980 0.000 -5.576) 8.933 3.404 ( -5.803 -0.000 5.829) 8.225 3.768 ( -1.501 -0.000 9.201) 9.323 3.865 ( -8.659 0.000 -0.013) 8.659 4.189 ( -1.390 0.000 -9.135) 9.240 4.680 ( 2.995 0.000 -2.105) 3.661 4.840 ( 2.337 -0.000 0.676) 2.433 4.916 ( -7.085 0.000 -3.356) 7.840 5.232 ( 5.377 -0.000 11.262) 12.480 5.380 ( -0.227 -0.000 10.960) 10.963 5.761 ( -14.777 0.000 6.006) 15.951 6.546 ( -0.196 -0.000 17.883) 17.884 6.637 ( 0.195 0.000 -11.028) 11.030 6.673 ( 7.310 -0.000 -3.345) 8.039 8.063 ( 3.064 0.000 -12.007) 12.392 8.539 ( 3.066 0.000 -11.670) 12.066 8.857 ( 13.688 -0.000 1.716) 13.796 9.058 ( -2.227 0.000 -5.251) 5.703 9.228 ( 2.675 -0.000 -0.765) 2.783 9.778 ( 0.731 0.000 -3.321) 3.400 9.841 ( 4.332 -0.000 1.827) 4.701 9.995 ( 4.333 0.000 -4.196) 6.032 10.071 ( -6.699 -0.000 4.990) 8.353 10.280 ( -2.458 -0.000 5.990) 6.475 11.354 ( -17.343 0.000 -6.391) 18.483 11.848 ( -8.136 -0.000 5.819) 10.003 11.997 ( -2.437 -0.000 4.024) 4.705 12.007 ( -0.095 -0.000 11.531) 11.531======================= Grid point 3 (4/82) =======================q-point: (-0.38 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.760 ( 9.190 0.000 -9.600) 13.290 2.870 ( 4.299 0.000 -10.904) 11.721 2.943 ( 12.371 0.000 -8.180) 14.831 2.979 ( 1.564 -0.000 -0.158) 1.572 2.991 ( 4.198 -0.000 3.186) 5.270 3.032 ( -4.511 0.000 0.666) 4.560 3.276 ( 1.670 -0.000 3.915) 4.256 3.276 ( -1.039 -0.000 1.600) 1.908 3.345 ( -4.278 0.000 -1.196) 4.442 3.538 ( -1.369 -0.000 7.220) 7.348 3.662 ( -9.066 0.000 -0.825) 9.103 3.862 ( 8.459 0.000 -12.302) 14.930 4.453 ( 7.327 0.000 -8.008) 10.854 4.728 ( 2.794 -0.000 3.290) 4.317 4.871 ( -6.582 0.000 -11.030) 12.845 4.946 ( -0.405 0.000 -5.054) 5.070 5.063 ( -1.051 -0.000 10.333) 10.386 5.104 ( -7.605 -0.000 6.624) 10.085 5.369 ( -6.684 -0.000 6.501) 9.324 5.970 ( -3.343 -0.000 26.306) 26.517 6.842 ( 1.219 0.000 -7.608) 7.705 6.940 ( 4.716 0.000 -3.078) 5.632 8.470 ( 7.651 0.000 -16.463) 18.154 8.825 ( 6.928 0.000 -4.514) 8.269 9.101 ( -8.096 0.000 -6.250) 10.228 9.135 ( 10.887 -0.000 -0.505) 10.898 9.397 ( 11.016 -0.000 -3.657) 11.608 9.726 ( -2.754 -0.000 8.668) 9.095 9.831 ( -4.961 0.000 -5.228) 7.207 9.955 ( 3.236 -0.000 2.142) 3.881 10.073 ( -6.925 -0.000 5.311) 8.727 10.107 ( 2.220 -0.000 1.779) 2.845 11.183 ( -13.164 0.000 -10.966) 17.133 11.622 ( -3.023 -0.000 4.339) 5.288 11.727 ( -0.321 -0.000 13.843) 13.847 11.851 ( -3.712 -0.000 4.160) 5.575======================= Grid point 4 (5/82) =======================q-point: ( 0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.865 ( -3.083 0.000 -2.133) 3.749 2.865 ( 3.083 -0.000 2.133) 3.749 2.947 ( 1.279 0.000 -0.979) 1.610 2.947 ( -1.279 -0.000 0.979) 1.610 3.181 ( 0.464 0.000 -7.594) 7.608 3.181 ( -0.464 -0.000 7.594) 7.608 3.252 ( -5.869 0.000 -4.112) 7.167 3.252 ( 5.869 -0.000 4.112) 7.167 3.431 ( 0.390 0.000 -2.493) 2.523 3.431 ( -0.390 -0.000 2.493) 2.523 3.845 ( 11.599 0.000 -9.887) 15.241 3.845 ( -11.599 -0.000 9.887) 15.241 4.654 ( 2.277 0.000 -4.557) 5.094 4.654 ( -2.277 -0.000 4.557) 5.094 4.900 ( -4.737 0.000 -2.877) 5.542 4.900 ( 4.737 -0.000 2.877) 5.542 5.028 ( -4.106 0.000 -3.672) 5.508 5.028 ( 4.106 -0.000 3.672) 5.508 5.411 ( 3.350 0.000 -17.532) 17.849 5.411 ( -3.350 -0.000 17.532) 17.849 6.978 ( 0.122 0.000 -3.239) 3.241 6.978 ( -0.122 -0.000 3.239) 3.241 8.982 ( -0.853 0.000 -18.006) 18.026 8.982 ( 0.853 -0.000 18.006) 18.026 9.012 ( -0.450 0.000 -1.336) 1.410 9.012 ( 0.450 -0.000 1.336) 1.410 9.725 ( -2.804 0.000 0.697) 2.889 9.725 ( 2.804 -0.000 -0.697) 2.889 9.774 ( -3.698 0.000 -8.988) 9.718 9.774 ( 3.698 -0.000 8.988) 9.718 10.022 ( 0.589 0.000 -4.419) 4.458 10.022 ( -0.589 -0.000 4.419) 4.458 11.336 ( -3.492 0.000 -18.584) 18.910 11.336 ( 3.492 -0.000 18.584) 18.910 11.692 ( 3.015 0.000 -3.324) 4.488 11.692 ( -3.015 -0.000 3.324) 4.488======================= Grid point 9 (6/82) =======================q-point: (-0.35 -0.02 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.914 ( 0.000 -3.954 -29.230) 29.497 2.138 ( 0.000 -9.773 -23.242) 25.213 2.856 ( 0.000 6.843 0.089) 6.843 2.892 ( -0.000 1.262 5.898) 6.031 3.012 ( 0.000 7.609 6.537) 10.031 3.026 ( -0.000 -1.735 16.800) 16.890 3.314 ( -0.000 -6.362 -11.309) 12.976 3.339 ( 0.000 2.537 -3.118) 4.019 3.595 ( 0.000 11.760 -9.332) 15.013 3.638 ( -0.000 -8.157 -13.524) 15.794 3.856 ( -0.000 -6.721 10.561) 12.518 3.966 ( -0.000 -8.321 -3.761) 9.131 4.398 ( -0.000 -6.193 2.130) 6.549 4.513 ( 0.000 3.920 1.449) 4.180 4.756 ( -0.000 1.551 7.178) 7.344 4.901 ( -0.000 2.387 7.370) 7.747 4.989 ( 0.000 3.681 -15.515) 15.946 5.611 ( 0.000 1.767 -9.382) 9.547 6.016 ( -0.000 -1.021 7.938) 8.004 6.131 ( -0.000 0.412 27.591) 27.594 6.496 ( 0.000 -0.081 -7.997) 7.997 6.676 ( 0.000 1.297 -1.460) 1.953 8.241 ( 0.000 0.060 -10.283) 10.283 8.496 ( -0.000 0.162 1.921) 1.928 8.651 ( 0.000 -0.048 -7.165) 7.165 8.926 ( -0.000 0.189 5.596) 5.599 9.405 ( 0.000 -0.546 -8.379) 8.396 9.579 ( 0.000 -0.225 -1.960) 1.973 9.679 ( -0.000 0.151 2.260) 2.265 9.949 ( -0.000 0.453 15.091) 15.098 10.057 ( 0.000 0.139 -7.679) 7.681 10.296 ( -0.000 -0.296 2.894) 2.909 11.785 ( 0.000 10.384 -3.437) 10.938 11.843 ( -0.000 -0.201 4.343) 4.348 11.976 ( -0.000 -3.174 0.173) 3.178 12.104 ( -0.000 -2.588 6.381) 6.886======================= Grid point 10 (7/82) =======================q-point: (-0.48 -0.02 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.494 ( 4.759 -1.241 5.095) 7.081 2.539 ( 4.790 2.447 -7.823) 9.494 2.723 ( 7.490 -6.331 -10.279) 14.207 2.801 ( 1.070 -2.660 5.486) 6.190 2.883 ( 1.534 3.460 -1.136) 3.951 2.899 ( 4.772 7.383 8.148) 11.986 3.294 ( -3.160 -2.417 2.270) 4.580 3.325 ( -6.170 -1.895 0.874) 6.514 3.635 ( 3.480 -1.191 7.332) 8.203 3.752 ( -5.436 6.608 -8.914) 12.356 3.976 ( -3.106 -3.354 -8.740) 9.863 4.010 ( -0.954 -0.603 -2.285) 2.549 4.397 ( 4.827 -6.847 0.562) 8.396 4.546 ( 2.837 5.096 0.444) 5.849 4.736 ( 1.947 0.473 -1.353) 2.418 4.743 ( 1.191 1.206 3.145) 3.572 5.437 ( -2.074 -0.098 -21.415) 21.516 5.441 ( -0.232 0.239 26.262) 26.264 5.723 ( -11.045 -0.806 6.067) 12.627 5.741 ( -11.323 0.633 -7.099) 13.380 6.704 ( 6.283 -0.100 -2.485) 6.758 6.707 ( 6.031 0.133 3.355) 6.903 8.433 ( 2.473 -0.027 6.247) 6.719 8.434 ( 2.792 0.061 -6.069) 6.681 8.888 ( 8.089 -0.001 -6.956) 10.669 8.888 ( 8.001 0.009 7.070) 10.677 9.581 ( -2.546 -0.270 -11.709) 11.986 9.588 ( -3.017 0.328 11.443) 11.838 9.709 ( 5.231 -0.108 -3.941) 6.550 9.711 ( 4.770 0.113 3.980) 6.213 10.192 ( -0.899 -0.353 5.679) 5.761 10.200 ( -0.830 0.337 -5.750) 5.819 11.655 ( -5.920 -6.025 9.545) 12.746 11.752 ( -3.695 0.569 -1.347) 3.974 11.952 ( -7.472 0.898 -4.717) 8.882 12.008 ( -4.850 4.343 -1.814) 6.758======================= Grid point 11 (8/82) =======================q-point: ( 0.40 -0.02 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.227 ( 12.230 -1.833 19.645) 23.214 2.692 ( 7.710 4.985 15.183) 17.743 2.755 ( 3.632 -4.795 4.538) 7.535 2.855 ( 2.456 -0.384 -3.290) 4.124 2.946 ( 2.280 -1.859 -2.753) 4.029 3.095 ( -1.085 -6.563 4.953) 8.293 3.250 ( 1.438 1.218 -7.799) 8.024 3.282 ( 0.890 0.242 -2.801) 2.949 3.642 ( -1.789 9.196 -1.711) 9.523 3.770 ( -3.235 4.780 -8.251) 10.069 3.971 ( 0.023 5.912 4.011) 7.145 4.007 ( -3.173 1.812 -1.298) 3.878 4.459 ( -0.630 -4.662 0.484) 4.730 4.485 ( 1.361 1.796 5.897) 6.313 4.793 ( 0.413 -0.389 1.281) 1.401 4.909 ( 0.720 -2.754 4.817) 5.595 4.963 ( 6.785 -0.640 2.102) 7.132 5.274 ( -8.331 -2.333 5.469) 10.235 5.623 ( -15.554 0.454 -8.293) 17.633 5.990 ( -3.813 -1.425 -27.656) 27.954 6.771 ( 3.261 -0.834 6.177) 7.035 6.784 ( 8.431 -0.373 4.404) 9.519 8.309 ( 5.343 -0.393 12.628) 13.718 8.671 ( 8.268 0.338 -2.371) 8.608 8.906 ( 10.069 0.052 7.776) 12.722 9.177 ( 9.945 -0.189 0.141) 9.947 9.253 ( -6.714 -0.011 8.333) 10.702 9.772 ( 1.389 0.139 -6.886) 7.026 9.815 ( 5.520 -0.086 0.523) 5.545 9.914 ( 0.856 0.500 -8.738) 8.794 10.065 ( 0.247 -0.381 3.811) 3.838 10.219 ( -4.996 0.387 -2.265) 5.499 11.220 ( -10.145 -7.808 14.266) 19.168 11.767 ( -1.238 -1.048 -5.196) 5.444 11.886 ( -8.277 2.873 -2.961) 9.248 11.984 ( -8.310 3.923 -11.354) 14.607======================= Grid point 12 (9/82) =======================q-point: ( 0.27 -0.02 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.230 ( 19.930 -1.973 12.449) 23.581 2.651 ( 12.240 1.701 7.713) 14.567 2.759 ( 6.080 -3.275 6.299) 9.347 2.857 ( -2.966 -0.708 1.956) 3.623 2.971 ( 1.863 -2.891 1.132) 3.621 3.070 ( 0.725 -3.358 2.612) 4.315 3.222 ( -4.346 2.041 0.282) 4.809 3.305 ( -2.904 1.271 1.512) 3.512 3.627 ( -6.114 7.361 -6.514) 11.576 3.739 ( -11.432 3.160 2.111) 12.047 3.925 ( 5.871 6.516 2.631) 9.157 4.050 ( -1.889 1.203 -3.632) 4.266 4.279 ( 1.434 2.074 10.725) 11.017 4.463 ( 4.719 -1.798 2.699) 5.726 4.744 ( -2.474 -2.251 2.180) 3.992 4.788 ( 1.442 -2.474 0.394) 2.891 5.227 ( 4.133 -3.260 -7.615) 9.257 5.350 ( 0.955 -1.012 -16.484) 16.543 5.460 ( -12.698 0.155 -5.172) 13.712 6.494 ( -1.122 -0.316 -26.042) 26.069 6.599 ( 0.186 -0.785 12.347) 12.373 6.814 ( 5.324 -0.164 7.432) 9.143 8.122 ( 3.719 -0.317 14.646) 15.114 8.623 ( 1.894 0.957 14.109) 14.268 8.975 ( -4.021 -0.248 4.882) 6.329 9.160 ( 15.192 -0.126 -2.410) 15.382 9.326 ( 7.268 -0.216 3.347) 8.005 9.706 ( -6.310 -0.322 5.963) 8.688 9.841 ( -6.999 0.123 -1.744) 7.214 10.012 ( 0.837 0.457 -1.334) 1.640 10.052 ( 1.404 -0.094 7.343) 7.476 10.238 ( -2.494 0.262 -8.817) 9.167 10.903 ( 0.899 -5.624 0.998) 5.782 11.733 ( -7.812 0.799 -0.741) 7.888 11.900 ( 0.319 -0.706 -6.322) 6.369 12.122 ( -4.473 3.300 -13.001) 14.140======================= Grid point 13 (10/82) =======================q-point: ( 0.15 -0.02 -0.48)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.457 ( 4.690 0.566 5.199) 7.025 2.490 ( -9.049 -0.668 9.641) 13.240 2.764 ( 0.639 -0.849 2.880) 3.070 2.776 ( -0.632 -1.325 7.202) 7.350 2.879 ( 5.156 2.490 0.644) 5.762 2.977 ( 1.148 3.400 -0.152) 3.592 3.256 ( 1.336 -1.404 -2.694) 3.319 3.294 ( 5.198 -3.725 -1.772) 6.636 3.536 ( -2.138 4.391 2.910) 5.686 3.674 ( -5.804 2.902 -6.625) 9.274 3.864 ( -5.632 -1.438 5.911) 8.290 3.973 ( -5.762 -7.277 0.125) 9.283 4.188 ( -1.424 -0.710 0.190) 1.603 4.538 ( 8.890 0.162 4.285) 9.870 4.579 ( -3.227 3.500 2.996) 5.625 5.006 ( 2.994 0.336 -9.193) 9.675 5.363 ( -0.677 -1.062 -3.019) 3.271 5.402 ( 2.175 0.950 -1.479) 2.796 5.753 ( 0.290 -0.057 -17.410) 17.413 6.346 ( 0.234 0.080 10.253) 10.256 6.674 ( 0.198 -0.072 10.692) 10.694 7.008 ( -0.511 0.120 -22.891) 22.897 7.895 ( 0.107 -0.001 9.414) 9.415 8.296 ( -0.422 0.185 16.799) 16.805 8.871 ( 0.319 -0.051 1.933) 1.960 9.340 ( 0.256 0.023 3.945) 3.953 9.412 ( -0.136 -0.014 -0.483) 0.502 9.505 ( 0.047 -0.025 3.494) 3.494 9.698 ( 0.087 -0.003 -0.521) 0.528 9.854 ( 0.024 0.004 8.808) 8.809 10.073 ( -0.101 0.018 -0.985) 0.991 10.361 ( -0.192 0.003 -5.248) 5.252 11.063 ( 3.243 -1.362 -5.661) 6.665 11.647 ( -0.086 -0.326 -0.382) 0.509 12.021 ( 0.595 0.636 -3.980) 4.075 12.277 ( -1.825 0.841 -7.402) 7.670======================= Grid point 14 (11/82) =======================q-point: ( 0.02 -0.02 -0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.897 ( -29.906 -2.531 -0.000) 30.013 2.071 ( -21.167 -8.026 -0.000) 22.638 2.810 ( -2.068 7.256 -0.000) 7.545 2.963 ( 4.137 3.975 -0.000) 5.737 3.001 ( 4.261 -0.956 0.000) 4.367 3.055 ( 12.008 3.184 0.000) 12.423 3.300 ( -1.212 1.378 -0.000) 1.835 3.372 ( -19.186 -10.927 -0.000) 22.079 3.390 ( -1.977 10.414 -0.000) 10.600 3.520 ( 6.017 -2.709 0.000) 6.598 3.782 ( 4.148 -6.312 0.000) 7.553 3.899 ( -1.468 -11.155 0.000) 11.251 4.153 ( -2.603 -1.798 -0.000) 3.163 4.517 ( 0.342 6.094 -0.000) 6.104 4.662 ( 7.021 -0.757 0.000) 7.062 5.039 ( -7.488 6.343 -0.000) 9.813 5.477 ( 6.162 0.421 0.000) 6.176 5.589 ( 12.642 0.643 0.000) 12.658 5.936 ( -3.855 -0.006 -0.000) 3.855 6.233 ( 0.092 0.138 -0.000) 0.166 6.459 ( -6.298 0.327 -0.000) 6.306 7.269 ( -1.958 -1.347 -0.000) 2.376 7.791 ( -0.544 0.067 -0.000) 0.548 8.086 ( 1.977 -0.057 0.000) 1.978 8.909 ( 4.885 0.795 0.000) 4.949 9.213 ( -13.561 -0.167 -0.000) 13.562 9.245 ( -4.508 0.179 -0.000) 4.511 9.523 ( 4.339 -0.122 0.000) 4.341 9.758 ( 0.063 -0.017 0.000) 0.065 9.876 ( 11.122 0.195 0.000) 11.124 10.005 ( -6.138 -0.072 -0.000) 6.138 10.446 ( 2.334 -0.323 0.000) 2.356 11.139 ( -2.267 4.901 -0.000) 5.401 11.756 ( 8.881 0.313 0.000) 8.886 12.078 ( 0.717 2.072 -0.000) 2.193 12.339 ( 0.607 -2.744 0.000) 2.811======================= Grid point 15 (12/82) =======================q-point: (-0.10 -0.02 -0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.450 ( -25.419 -4.569 -14.034) 29.393 1.767 ( -25.241 -8.612 -17.424) 31.857 2.537 ( -31.464 -5.829 -18.229) 36.828 2.977 ( 3.354 2.805 2.372) 4.974 3.041 ( 3.472 1.674 0.087) 3.855 3.184 ( 1.223 6.476 1.104) 6.683 3.226 ( -1.526 4.584 5.365) 7.219 3.293 ( 1.009 0.383 -1.530) 1.872 3.363 ( 0.176 -3.634 -1.498) 3.935 3.678 ( 5.765 -7.973 4.825) 10.958 3.862 ( 8.151 -2.216 -1.822) 8.641 3.979 ( 3.084 -6.523 0.518) 7.233 4.088 ( -0.990 -3.945 -1.938) 4.506 4.565 ( -1.146 4.679 -2.990) 5.670 4.801 ( 1.879 3.435 -1.656) 4.251 4.890 ( 2.807 1.129 2.707) 4.059 5.443 ( -0.198 2.426 12.401) 12.637 5.646 ( -4.404 0.748 14.054) 14.747 5.841 ( 13.776 0.116 0.573) 13.788 6.375 ( 0.356 0.525 -11.112) 11.130 6.431 ( -10.480 0.350 -10.591) 14.904 7.011 ( 0.053 -0.771 17.593) 17.610 7.854 ( -1.511 0.250 -7.390) 7.547 8.294 ( 0.920 -0.645 -11.690) 11.744 8.902 ( -13.928 -0.149 1.940) 14.064 9.009 ( 4.551 0.497 0.396) 4.595 9.189 ( -2.992 0.444 -2.055) 3.657 9.690 ( 3.184 0.162 -4.830) 5.787 9.862 ( -0.793 0.082 -7.786) 7.827 9.868 ( -4.611 0.062 0.583) 4.648 10.100 ( 8.337 -0.171 -0.974) 8.396 10.426 ( 1.547 -0.355 5.938) 6.147 11.060 ( -2.582 15.437 -5.003) 16.432 11.912 ( 6.267 0.649 2.115) 6.646 12.051 ( 1.390 1.522 3.995) 4.496 12.318 ( 5.556 -6.312 7.844) 11.499======================= Grid point 16 (13/82) =======================q-point: (-0.23 -0.02 -0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.460 ( -12.588 -5.993 -24.866) 28.507 1.790 ( -16.297 -9.556 -25.673) 31.875 2.636 ( -14.187 -4.559 -34.394) 37.484 2.972 ( 1.240 2.476 2.908) 4.016 3.074 ( -0.800 0.210 2.657) 2.783 3.107 ( 0.842 2.142 2.915) 3.714 3.208 ( 0.810 4.250 -2.390) 4.943 3.302 ( 0.419 -0.828 0.801) 1.226 3.411 ( 4.019 5.088 0.651) 6.516 3.653 ( 1.473 -7.931 5.186) 9.590 3.907 ( 3.025 -7.999 3.397) 9.202 3.985 ( 0.599 -2.080 1.808) 2.820 4.319 ( 5.982 -3.509 -6.909) 9.789 4.544 ( -4.633 4.376 -2.796) 6.959 4.760 ( -1.731 2.170 -1.277) 3.055 5.048 ( -0.330 2.743 11.185) 11.521 5.110 ( 3.533 0.133 9.121) 9.783 5.377 ( 1.284 1.633 0.112) 2.080 6.040 ( 10.794 -0.957 5.829) 12.305 6.415 ( -8.379 0.259 -7.513) 11.257 6.592 ( -2.288 1.759 -9.908) 10.320 6.635 ( 0.842 0.346 20.289) 20.310 8.019 ( -0.881 0.213 -10.988) 11.025 8.498 ( -1.315 -0.442 -7.469) 7.597 8.625 ( -8.606 -0.013 0.103) 8.607 9.047 ( -2.001 0.279 0.832) 2.185 9.238 ( 2.876 -0.073 -3.700) 4.687 9.671 ( -8.426 -0.043 0.953) 8.480 9.758 ( -3.171 0.029 1.768) 3.631 9.925 ( -1.880 -0.029 -6.015) 6.302 10.194 ( 4.290 -0.212 9.196) 10.150 10.315 ( 0.705 -0.078 2.626) 2.721 11.462 ( 11.119 20.796 -15.422) 28.177 11.912 ( 0.321 1.988 2.873) 3.509 12.002 ( 2.664 -3.508 4.774) 6.496 12.238 ( 6.333 -6.997 11.945) 15.223======================= Grid point 17 (14/82) =======================q-point: ( 0.29 -0.04 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 113Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.343 ( 0.000 11.774 25.020) 27.651 1.592 ( -0.000 11.917 29.062) 31.411 2.476 ( -0.000 5.680 42.855) 43.230 2.988 ( -0.000 -2.506 -3.794) 4.547 3.057 ( 0.000 -0.915 -3.351) 3.473 3.132 ( -0.000 -4.601 -3.783) 5.956 3.205 ( -0.000 -1.417 -0.017) 1.417 3.307 ( 0.000 0.544 0.075) 0.550 3.473 ( -0.000 -8.705 2.401) 9.030 3.659 ( 0.000 6.087 -7.532) 9.684 3.944 ( 0.000 8.745 -1.871) 8.943 3.981 ( 0.000 2.685 -1.345) 3.003 4.413 ( 0.000 5.058 0.407) 5.074 4.472 ( -0.000 -6.021 7.574) 9.676 4.738 ( -0.000 -0.583 1.823) 1.914 5.003 ( 0.000 -2.289 -16.410) 16.569 5.190 ( 0.000 0.244 -15.253) 15.255 5.401 ( -0.000 -2.076 9.928) 10.143 6.163 ( 0.000 1.570 -6.227) 6.422 6.311 ( -0.000 0.540 9.803) 9.818 6.556 ( -0.000 -2.274 10.155) 10.406 6.648 ( 0.000 -0.813 -21.377) 21.393 8.012 ( -0.000 -0.093 11.135) 11.136 8.509 ( -0.000 0.186 6.332) 6.334 8.510 ( 0.000 0.103 0.181) 0.209 9.021 ( 0.000 -0.380 -3.525) 3.546 9.284 ( -0.000 0.510 3.687) 3.723 9.551 ( -0.000 0.165 0.537) 0.562 9.724 ( 0.000 -0.040 -2.025) 2.025 9.908 ( -0.000 0.077 6.477) 6.477 10.242 ( 0.000 -0.286 -12.706) 12.709 10.318 ( 0.000 0.258 0.533) 0.592 11.591 ( -0.000 -26.793 16.734) 31.589 11.909 ( 0.000 -0.446 -2.612) 2.650 12.029 ( 0.000 4.578 -3.961) 6.054 12.314 ( 0.000 6.710 -12.839) 14.486======================= Grid point 18 (15/82) =======================q-point: ( 0.17 -0.04 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( 14.450 14.915 16.457) 26.497 1.268 ( 21.671 12.058 23.476) 34.149 1.861 ( 29.915 17.463 33.687) 48.319 3.034 ( -2.032 -3.508 -2.982) 5.033 3.109 ( -2.831 -5.703 0.811) 6.418 3.168 ( 1.229 -6.503 -2.577) 7.102 3.220 ( 0.303 -6.463 -2.714) 7.016 3.309 ( 0.200 1.616 0.548) 1.718 3.407 ( -3.415 2.105 0.327) 4.025 3.790 ( -4.247 6.912 -7.423) 10.996 3.952 ( -1.235 0.284 1.701) 2.121 4.007 ( 0.011 4.530 -3.100) 5.490 4.147 ( -6.667 3.805 8.229) 11.254 4.492 ( 5.518 -2.841 2.099) 6.552 4.822 ( -2.830 2.086 -6.367) 7.273 5.075 ( -11.412 -0.067 2.036) 11.593 5.424 ( 1.219 -2.409 -18.847) 19.039 5.559 ( 3.774 -0.404 -12.525) 13.088 6.094 ( -10.544 -0.171 3.363) 11.069 6.208 ( 9.878 -0.141 11.113) 14.869 6.362 ( 2.320 -0.043 9.266) 9.552 7.004 ( 0.720 -0.100 -13.865) 13.884 7.827 ( 1.013 -0.200 7.034) 7.110 8.334 ( -3.179 0.483 7.057) 7.755 8.646 ( 10.669 0.212 -1.111) 10.729 9.071 ( -0.786 -0.351 -1.930) 2.113 9.176 ( -2.443 -0.109 2.507) 3.502 9.691 ( 4.698 -0.001 -0.539) 4.729 9.786 ( 2.689 -0.032 -0.857) 2.822 9.820 ( 2.776 0.080 4.269) 5.093 10.239 ( -4.862 0.036 1.078) 4.981 10.447 ( -0.536 -0.000 -6.480) 6.502 10.993 ( 3.633 -33.749 30.181) 45.421 11.965 ( -0.008 -0.296 -2.125) 2.145 12.088 ( -1.584 1.649 -3.236) 3.962 12.481 ( -8.823 6.882 -10.434) 15.299======================= Grid point 19 (16/82) =======================q-point: ( 0.04 -0.04 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 113Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.305 ( 26.743 8.945 0.000) 28.199 1.556 ( 28.237 11.185 0.000) 30.372 2.336 ( 39.869 6.890 0.000) 40.460 3.025 ( -3.908 -1.912 -0.000) 4.351 3.033 ( -2.777 -3.345 0.000) 4.347 3.187 ( -3.642 -5.021 0.000) 6.203 3.274 ( -0.150 -0.061 -0.000) 0.162 3.305 ( 4.941 -13.083 0.000) 13.985 3.331 ( -3.999 7.187 -0.000) 8.224 3.713 ( -10.220 3.001 -0.000) 10.651 3.886 ( -4.765 6.903 -0.000) 8.388 3.925 ( -3.108 8.306 -0.000) 8.868 4.098 ( 2.559 2.751 -0.000) 3.757 4.528 ( 0.175 -4.667 0.000) 4.670 4.777 ( -4.087 -2.297 -0.000) 4.688 4.938 ( -0.551 -2.462 0.000) 2.523 5.630 ( -8.051 -0.897 -0.000) 8.101 5.795 ( -6.818 -1.900 -0.000) 7.078 5.836 ( 5.412 -0.017 0.000) 5.412 6.243 ( 0.380 0.511 -0.000) 0.637 6.283 ( 8.929 -0.372 0.000) 8.937 7.221 ( 2.749 1.760 0.000) 3.264 7.773 ( 1.130 -0.085 0.000) 1.134 8.147 ( -4.004 0.107 -0.000) 4.005 8.923 ( 13.914 0.266 0.000) 13.917 9.032 ( -6.552 -1.295 -0.000) 6.679 9.161 ( 3.610 -0.339 0.000) 3.626 9.611 ( -4.003 0.121 -0.000) 4.005 9.759 ( 0.029 0.025 -0.000) 0.039 9.880 ( 5.362 0.057 0.000) 5.362 10.085 ( -8.751 -0.182 -0.000) 8.753 10.490 ( -1.782 0.415 -0.000) 1.830 11.011 ( 11.764 -16.671 0.000) 20.404 11.935 ( -6.431 -1.109 -0.000) 6.526 12.095 ( -1.137 -1.946 0.000) 2.254 12.404 ( -6.597 6.355 -0.000) 9.160======================= Grid point 20 (17/82) =======================q-point: (-0.08 -0.04 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.006 ( 27.487 -0.843 -11.148) 29.673 2.245 ( 20.467 7.438 -14.233) 26.016 2.852 ( -0.743 -8.091 -3.378) 8.799 2.895 ( -6.109 -2.574 2.793) 7.193 2.991 ( -3.356 1.076 1.034) 3.673 3.110 ( -8.651 -4.103 -2.796) 9.975 3.259 ( 1.348 0.018 3.678) 3.917 3.343 ( 0.860 -5.410 2.468) 6.008 3.466 ( 16.092 12.480 -8.532) 22.080 3.580 ( -3.515 0.109 -1.809) 3.955 3.708 ( -2.083 4.782 4.040) 6.597 3.926 ( -0.788 9.665 -1.038) 9.753 4.138 ( 3.030 2.515 0.283) 3.948 4.560 ( -0.582 -6.215 -3.433) 7.124 4.698 ( -6.425 0.083 -3.365) 7.253 4.956 ( 5.109 -4.497 6.661) 9.524 5.422 ( -2.250 -1.352 5.238) 5.859 5.556 ( -12.887 -0.729 3.055) 13.264 5.725 ( 2.896 -0.418 16.240) 16.502 6.358 ( -0.907 -0.454 -10.904) 10.951 6.609 ( 6.318 -0.220 -10.589) 12.333 7.006 ( -0.266 0.636 21.030) 21.041 7.883 ( 1.159 -0.166 -8.660) 8.739 8.289 ( 0.206 0.440 -15.282) 15.289 8.917 ( -3.814 -0.415 -1.278) 4.044 9.200 ( 14.516 0.113 1.282) 14.572 9.272 ( 4.727 -0.296 -2.400) 5.310 9.591 ( -5.814 -0.139 -5.469) 7.983 9.859 ( -0.449 -0.054 -9.004) 9.015 9.866 ( -9.610 -0.111 0.822) 9.646 10.011 ( 3.987 0.186 -0.298) 4.002 10.387 ( -2.047 0.317 5.589) 5.961 11.091 ( 0.276 -4.744 4.056) 6.247 11.742 ( -8.254 0.152 1.355) 8.366 12.033 ( -0.631 -1.700 4.029) 4.418 12.262 ( -0.556 2.596 7.297) 7.765======================= Grid point 21 (18/82) =======================q-point: (-0.21 -0.04 0.54)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 194Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.597 ( -9.187 1.275 -8.158) 12.352 2.720 ( 2.425 1.692 -11.134) 11.520 2.851 ( -4.461 2.134 -2.698) 5.633 2.894 ( -3.588 -1.373 -1.015) 3.974 2.927 ( 13.828 -3.931 -9.108) 17.018 3.044 ( -4.930 -3.382 -6.837) 9.082 3.172 ( 0.280 0.188 4.503) 4.516 3.286 ( -2.001 2.284 -0.550) 3.086 3.514 ( 3.915 -2.396 7.777) 9.030 3.571 ( 2.303 -1.573 0.335) 2.809 3.932 ( 5.100 5.872 3.008) 8.340 3.983 ( 5.039 4.440 -1.325) 6.846 4.294 ( 1.211 -0.573 -12.622) 12.693 4.597 ( -3.774 -6.162 -0.597) 7.250 4.688 ( -1.492 -0.528 -7.467) 7.633 4.823 ( -1.119 0.636 6.988) 7.105 5.262 ( -0.319 3.752 6.871) 7.835 5.342 ( -1.641 -2.446 6.210) 6.874 5.375 ( -0.555 0.012 15.266) 15.276 6.482 ( -0.180 -0.013 27.052) 27.052 6.606 ( -0.508 -0.012 -13.464) 13.474 6.874 ( -0.169 0.022 -7.907) 7.908 8.169 ( -0.241 0.006 -16.856) 16.858 8.638 ( 0.455 -0.427 -15.278) 15.291 8.928 ( -0.111 0.207 -3.380) 3.388 9.383 ( -0.294 0.016 2.814) 2.829 9.451 ( -0.003 0.011 -6.496) 6.496 9.591 ( -0.366 0.056 -4.484) 4.499 9.688 ( 0.447 -0.001 0.160) 0.475 10.041 ( 0.139 -0.046 1.933) 1.939 10.064 ( -0.073 0.004 -9.068) 9.068 10.204 ( 0.214 -0.002 9.680) 9.682 10.944 ( -2.807 0.849 3.813) 4.810 11.638 ( 0.698 0.504 0.419) 0.957 11.914 ( -0.815 -0.149 6.004) 6.061 12.057 ( 1.829 -1.024 13.711) 13.871======================= Grid point 22 (19/82) =======================q-point: (-0.33 -0.04 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.528 ( -15.660 6.624 -15.291) 22.867 2.799 ( -4.980 2.008 -5.768) 7.880 2.837 ( -2.468 -0.085 -2.980) 3.871 2.913 ( -0.950 0.331 -2.676) 2.859 3.008 ( -5.586 -0.592 -2.748) 6.253 3.113 ( -2.102 2.033 -1.423) 3.252 3.248 ( 0.981 -1.430 2.182) 2.787 3.292 ( 0.149 -0.028 -0.391) 0.420 3.519 ( 8.501 -7.665 3.547) 11.983 3.793 ( -3.217 -4.082 11.882) 12.969 3.824 ( 10.138 -6.731 -5.169) 13.221 3.956 ( 5.521 5.285 6.028) 9.734 4.465 ( -4.191 -1.525 -3.671) 5.776 4.597 ( -7.441 -1.559 -5.111) 9.161 4.809 ( 0.904 0.617 -8.814) 8.882 4.873 ( 3.567 3.223 -6.791) 8.320 5.065 ( -1.499 -0.129 5.616) 5.814 5.147 ( 3.649 2.566 2.359) 5.046 5.349 ( 8.739 -0.569 4.974) 10.071 5.928 ( 1.946 1.148 27.995) 28.086 6.825 ( -1.962 0.529 -8.608) 8.844 6.927 ( -5.157 0.361 -3.137) 6.047 8.454 ( -8.064 0.392 -16.520) 18.387 8.833 ( -6.424 -0.446 -4.182) 7.678 9.089 ( 4.526 -0.178 -5.033) 6.771 9.134 ( -7.355 0.538 -1.648) 7.557 9.397 ( -11.434 0.044 -3.804) 12.050 9.748 ( 2.715 -0.578 8.476) 8.919 9.823 ( 5.268 0.294 -5.194) 7.404 9.964 ( -2.831 -0.313 2.354) 3.695 10.085 ( 6.735 -0.340 4.750) 8.248 10.096 ( -2.048 0.348 2.487) 3.241 11.047 ( 5.664 4.031 -12.675) 14.456 11.722 ( 6.492 -1.057 0.375) 6.588 11.752 ( 0.782 -0.693 9.820) 9.876 11.835 ( 5.470 -1.497 11.872) 13.157======================= Grid point 23 (20/82) =======================q-point: ( 0.54 -0.04 -0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 194Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.627 ( -7.852 2.663 -17.383) 19.259 2.702 ( -10.062 -3.585 12.632) 16.543 2.839 ( -2.726 2.379 -4.933) 6.118 2.871 ( -4.522 0.875 4.627) 6.528 2.968 ( -8.316 -2.065 9.753) 12.983 2.991 ( -3.753 -2.871 -6.711) 8.207 3.208 ( 3.463 3.467 -4.566) 6.698 3.249 ( 1.651 0.567 0.897) 1.962 3.599 ( 7.164 -0.768 5.801) 9.250 3.641 ( 4.757 -4.238 -0.619) 6.401 3.922 ( 2.758 6.050 5.607) 8.697 4.008 ( -0.149 -1.230 2.606) 2.885 4.472 ( -2.161 2.939 0.790) 3.733 4.545 ( 1.179 -2.791 -2.575) 3.976 4.803 ( -5.028 0.266 -3.348) 6.046 4.844 ( -6.989 -2.223 1.068) 7.412 5.374 ( 5.503 0.981 7.888) 9.668 5.405 ( 7.674 -1.796 -4.380) 9.016 5.476 ( 11.705 0.957 8.052) 14.239 5.484 ( 6.983 0.425 -13.770) 15.445 6.837 ( -6.050 0.060 -0.480) 6.069 6.838 ( -6.154 -0.054 -0.382) 6.166 8.538 ( -7.972 0.263 -9.112) 12.110 8.545 ( -8.142 -0.321 8.905) 12.071 9.078 ( -9.245 0.134 -7.517) 11.916 9.081 ( -9.510 -0.138 7.461) 12.088 9.512 ( 3.787 0.232 -14.255) 14.751 9.518 ( 3.119 -0.251 14.452) 14.787 9.828 ( -5.961 0.159 -1.238) 6.090 9.832 ( -6.155 -0.195 1.345) 6.304 10.146 ( 3.950 0.499 -3.740) 5.462 10.158 ( 3.731 -0.435 3.792) 5.337 11.505 ( 7.923 5.001 -13.433) 16.378 11.627 ( 8.672 -4.895 9.628) 13.852 11.788 ( 6.791 3.796 2.494) 8.170 11.882 ( 6.709 -3.810 0.364) 7.724======================= Grid point 24 (21/82) =======================q-point: ( 0.42 -0.04 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.010 ( -10.077 0.208 27.425) 29.219 2.284 ( -12.364 8.570 21.640) 26.355 2.865 ( -0.370 -5.265 -2.583) 5.876 2.890 ( -0.280 -3.440 -5.462) 6.461 2.951 ( 1.042 -0.752 -9.671) 9.756 3.130 ( -4.473 -1.558 -9.951) 11.021 3.289 ( 2.321 -0.262 2.588) 3.487 3.335 ( 0.994 3.344 1.638) 3.854 3.519 ( 2.887 -6.342 15.023) 16.561 3.665 ( 0.158 7.407 11.718) 13.864 3.842 ( 1.658 3.261 -6.930) 7.837 3.941 ( 1.585 8.223 1.917) 8.591 4.394 ( 0.231 5.503 1.218) 5.641 4.566 ( -3.580 -4.227 -0.822) 5.600 4.798 ( -3.663 -1.545 -5.487) 6.775 4.886 ( 0.602 -1.493 -9.654) 9.788 4.991 ( -0.324 -3.903 14.495) 15.015 5.507 ( 8.850 -1.470 8.971) 12.687 5.891 ( 11.086 0.777 -8.398) 13.930 6.093 ( 2.997 -0.849 -27.370) 27.546 6.606 ( -8.814 -0.123 6.479) 10.940 6.722 ( -3.562 -1.081 2.524) 4.497 8.250 ( -1.382 -0.203 10.667) 10.758 8.535 ( -4.109 -0.016 -2.826) 4.987 8.726 ( -6.804 0.044 8.228) 10.677 9.004 ( -6.957 -0.193 -3.876) 7.966 9.357 ( 3.863 0.299 8.524) 9.363 9.667 ( -7.179 0.080 0.770) 7.220 9.714 ( -3.106 -0.075 -2.581) 4.039 9.928 ( 1.851 -0.089 -14.257) 14.377 10.064 ( -0.524 -0.147 7.067) 7.088 10.279 ( 1.864 0.311 -2.638) 3.245 11.678 ( 9.884 -10.410 6.582) 15.792 11.824 ( 2.065 0.553 -6.536) 6.877 11.926 ( 4.658 3.906 -1.674) 6.305 12.039 ( 5.396 2.365 -5.916) 8.349======================= Grid point 25 (22/82) =======================q-point: (-0.06 -0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.572 ( -0.000 0.000 -28.822) 28.822 0.755 ( -0.000 0.000 -35.609) 35.609 1.239 ( -0.000 0.000 -58.793) 58.793 3.097 ( 0.000 -0.000 3.746) 3.746 3.214 ( -0.000 0.000 -0.300) 0.300 3.236 ( 0.000 -0.000 1.507) 1.507 3.239 ( 0.000 -0.000 7.573) 7.573 3.271 ( -0.000 0.000 -1.377) 1.377 3.475 ( -0.000 0.000 -6.670) 6.670 3.832 ( 0.000 -0.000 12.685) 12.685 3.919 ( -0.000 0.000 -3.472) 3.472 3.934 ( 0.000 -0.000 5.799) 5.799 4.331 ( -0.000 0.000 -1.719) 1.719 4.427 ( -0.000 0.000 -13.901) 13.901 4.579 ( 0.000 -0.000 0.495) 0.495 5.256 ( -0.000 0.000 -6.107) 6.107 5.437 ( 0.000 -0.000 21.821) 21.821 5.487 ( 0.000 -0.000 14.195) 14.195 6.084 ( -0.000 0.000 -10.854) 10.854 6.238 ( 0.000 -0.000 3.163) 3.163 6.302 ( -0.000 0.000 -17.213) 17.213 7.005 ( 0.000 -0.000 11.709) 11.709 7.818 ( -0.000 0.000 -7.107) 7.107 8.397 ( -0.000 0.000 -3.912) 3.912 8.497 ( -0.000 0.000 -0.544) 0.544 9.076 ( 0.000 -0.000 1.355) 1.355 9.228 ( -0.000 0.000 -1.348) 1.348 9.557 ( 0.000 -0.000 1.037) 1.037 9.758 ( 0.000 -0.000 1.254) 1.254 9.796 ( -0.000 0.000 -4.080) 4.080 10.291 ( -0.000 0.000 -1.386) 1.386 10.453 ( 0.000 -0.000 7.117) 7.117 11.933 ( 0.000 -0.000 0.913) 0.913 12.058 ( -0.000 0.000 -0.927) 0.927 12.068 ( 0.000 -0.000 3.557) 3.557 12.311 ( 0.000 -0.000 7.804) 7.804======================= Grid point 26 (23/82) =======================q-point: (-0.19 -0.06 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.406 ( 18.795 0.000 -29.311) 34.820 1.666 ( 18.851 0.000 -26.322) 32.376 2.544 ( 14.642 0.000 -44.704) 47.041 3.006 ( -0.861 -0.000 3.822) 3.917 3.088 ( 1.061 -0.000 7.536) 7.610 3.131 ( -3.044 -0.000 4.185) 5.175 3.244 ( 0.995 -0.000 0.384) 1.066 3.301 ( -0.089 0.000 -0.343) 0.355 3.532 ( -5.626 -0.000 8.125) 9.883 3.547 ( -7.353 0.000 -7.814) 10.730 3.789 ( -0.685 -0.000 7.305) 7.337 3.952 ( -0.309 -0.000 2.155) 2.177 4.267 ( -5.405 0.000 -5.011) 7.371 4.608 ( 3.382 -0.000 -0.842) 3.486 4.770 ( 3.970 0.000 -6.058) 7.243 5.091 ( -8.422 -0.000 5.807) 10.230 5.103 ( 6.123 -0.000 13.888) 15.177 5.396 ( -1.526 0.000 -0.251) 1.546 6.030 ( -10.379 0.000 5.745) 11.862 6.417 ( 9.214 0.000 -8.389) 12.461 6.614 ( 1.913 0.000 -9.784) 9.969 6.640 ( -1.383 -0.000 20.731) 20.777 8.021 ( 1.012 0.000 -10.999) 11.045 8.493 ( 1.125 0.000 -7.718) 7.800 8.625 ( 8.654 -0.000 0.048) 8.654 9.050 ( 1.862 -0.000 0.817) 2.034 9.237 ( -2.488 0.000 -3.568) 4.350 9.670 ( 8.544 -0.000 0.998) 8.602 9.758 ( 3.162 -0.000 1.746) 3.612 9.925 ( 1.940 0.000 -6.075) 6.378 10.191 ( -4.664 -0.000 8.942) 10.085 10.314 ( -0.667 -0.000 2.919) 2.994 11.730 ( -16.890 0.000 -6.296) 18.026 11.954 ( -1.682 -0.000 6.315) 6.535 12.047 ( -2.355 -0.000 1.751) 2.934 12.052 ( -4.044 -0.000 11.430) 12.124======================= Grid point 27 (24/82) =======================q-point: (-0.31 -0.06 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.434 ( 23.153 0.000 -26.164) 34.938 2.483 ( 16.332 0.000 -16.256) 23.043 2.916 ( 0.216 -0.000 3.929) 3.935 2.926 ( 1.017 -0.000 11.916) 11.960 2.979 ( 0.768 -0.000 4.590) 4.654 3.131 ( -3.957 0.000 0.119) 3.959 3.258 ( -1.194 -0.000 3.042) 3.268 3.286 ( 0.556 -0.000 5.180) 5.210 3.506 ( -9.667 0.000 -5.578) 11.161 3.568 ( 1.009 0.000 -9.524) 9.578 3.722 ( 2.044 0.000 -13.565) 13.718 3.832 ( -4.801 -0.000 2.941) 5.630 4.349 ( 2.949 0.000 -6.009) 6.693 4.676 ( 2.040 -0.000 3.120) 3.727 4.906 ( 2.350 -0.000 3.350) 4.092 4.909 ( 3.051 0.000 -4.042) 5.064 5.050 ( 0.546 -0.000 1.325) 1.433 5.308 ( -10.911 0.000 -4.091) 11.653 5.609 ( -14.444 -0.000 8.539) 16.780 6.042 ( -3.393 -0.000 26.837) 27.051 6.799 ( 8.729 -0.000 -4.569) 9.853 6.801 ( 2.717 0.000 -4.654) 5.389 8.325 ( 5.653 0.000 -12.554) 13.768 8.662 ( 7.938 -0.000 1.851) 8.151 8.907 ( 10.451 0.000 -7.927) 13.117 9.182 ( 9.741 -0.000 0.587) 9.759 9.254 ( -6.252 0.000 -8.634) 10.660 9.766 ( 0.357 -0.000 7.750) 7.758 9.817 ( 5.713 -0.000 -0.770) 5.765 9.898 ( 0.745 -0.000 7.773) 7.809 10.075 ( 0.589 0.000 -4.245) 4.286 10.205 ( -5.146 0.000 2.627) 5.778 11.516 ( -17.938 0.000 -9.334) 20.221 11.718 ( -5.588 -0.000 8.943) 10.545 11.758 ( -2.406 -0.000 9.438) 9.740 11.939 ( -4.772 0.000 1.550) 5.018======================= Grid point 28 (25/82) =======================q-point: (-0.44 -0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.745 ( 7.837 -0.000 12.150) 14.459 2.864 ( 2.751 -0.000 3.851) 4.732 2.918 ( 1.464 -0.000 2.249) 2.684 2.936 ( 4.522 -0.000 -0.004) 4.522 3.068 ( 3.932 0.000 -2.678) 4.758 3.134 ( 2.055 -0.000 4.335) 4.797 3.210 ( 0.691 -0.000 1.882) 2.005 3.301 ( 8.943 -0.000 -4.293) 9.920 3.458 ( -3.893 0.000 -13.146) 13.710 3.552 ( -9.498 0.000 -6.451) 11.481 3.719 ( -3.488 0.000 -5.628) 6.622 4.006 ( -3.097 0.000 -0.876) 3.218 4.548 ( 5.523 0.000 -4.099) 6.878 4.609 ( 3.857 -0.000 5.997) 7.130 4.874 ( 0.909 -0.000 6.532) 6.595 4.957 ( 3.049 -0.000 1.203) 3.278 5.134 ( -14.829 0.000 -2.752) 15.082 5.177 ( -10.355 0.000 1.809) 10.511 5.352 ( 1.346 0.000 -21.284) 21.326 5.461 ( -1.204 -0.000 20.524) 20.559 6.937 ( 3.699 -0.000 -1.805) 4.115 6.941 ( 3.602 -0.000 2.982) 4.676 8.745 ( 11.994 -0.000 10.722) 16.088 8.758 ( 11.531 0.000 -10.272) 15.442 9.167 ( -2.889 0.000 0.954) 3.043 9.173 ( -3.723 0.000 -0.242) 3.731 9.520 ( 7.865 -0.000 9.094) 12.023 9.534 ( 6.411 0.000 -10.346) 12.171 9.910 ( -0.393 -0.000 3.250) 3.274 9.922 ( -0.015 0.000 -3.246) 3.246 10.027 ( -4.572 0.000 -1.385) 4.777 10.055 ( -5.322 0.000 1.375) 5.497 11.334 ( -3.047 -0.000 17.708) 17.969 11.481 ( -10.472 0.000 -16.543) 19.579 11.663 ( -0.171 0.000 -2.467) 2.473 11.786 ( -6.135 0.000 1.937) 6.433======================= Grid point 29 (26/82) =======================q-point: ( 0.44 -0.06 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.742 ( 12.127 -0.000 8.612) 14.874 2.854 ( -0.828 -0.000 2.299) 2.443 2.898 ( 6.274 -0.000 7.013) 9.410 2.925 ( 1.763 -0.000 0.841) 1.954 3.092 ( -1.565 0.000 -1.033) 1.875 3.158 ( 2.082 -0.000 5.156) 5.560 3.256 ( 0.288 -0.000 3.421) 3.433 3.300 ( 0.956 0.000 -0.836) 1.270 3.439 ( -13.176 0.000 -2.657) 13.442 3.586 ( -6.289 0.000 -10.266) 12.039 3.644 ( -10.200 0.000 5.722) 11.695 3.962 ( 0.188 0.000 -1.101) 1.117 4.642 ( -8.524 0.000 1.184) 8.606 4.690 ( 7.413 -0.000 15.854) 17.501 4.756 ( 1.911 0.000 -1.516) 2.439 4.840 ( 6.093 -0.000 4.701) 7.696 5.027 ( 0.098 0.000 -7.460) 7.460 5.058 ( -1.148 0.000 -7.543) 7.629 5.321 ( 0.422 0.000 -2.575) 2.610 5.916 ( 1.620 0.000 -27.343) 27.391 6.848 ( 0.655 -0.000 9.352) 9.375 6.984 ( 0.493 -0.000 2.638) 2.684 8.567 ( 0.673 -0.000 20.905) 20.916 8.906 ( -0.450 -0.000 9.186) 9.197 8.990 ( 0.162 -0.000 2.752) 2.757 9.266 ( 0.690 0.000 -9.281) 9.307 9.599 ( -1.512 -0.000 7.802) 7.947 9.677 ( 1.984 -0.000 3.728) 4.223 9.702 ( -1.299 -0.000 1.586) 2.050 9.983 ( -0.596 0.000 -11.049) 11.065 10.000 ( -0.255 0.000 -1.482) 1.504 10.130 ( 0.416 0.000 -3.228) 3.254 11.004 ( 4.411 -0.000 11.555) 12.369 11.617 ( -2.774 0.000 -1.701) 3.254 11.755 ( -3.200 0.000 -15.529) 15.855 11.790 ( 2.316 0.000 -5.821) 6.265======================= Grid point 30 (27/82) =======================q-point: ( 0.31 -0.06 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.436 ( -24.839 -0.000 22.147) 33.279 2.487 ( -15.446 -0.000 16.252) 22.421 2.903 ( 4.210 -0.000 -0.012) 4.210 2.944 ( 5.656 -0.000 2.150) 6.051 3.028 ( 6.524 -0.000 -1.964) 6.813 3.151 ( -1.391 0.000 -5.935) 6.096 3.268 ( 4.555 -0.000 2.945) 5.424 3.282 ( 4.346 -0.000 0.840) 4.427 3.430 ( -6.355 0.000 -6.951) 9.418 3.569 ( -19.642 -0.000 12.817) 23.454 3.659 ( 8.106 -0.000 -0.389) 8.116 3.737 ( 0.322 0.000 -8.399) 8.405 4.219 ( -3.933 -0.000 11.183) 11.855 4.717 ( -0.611 -0.000 3.387) 3.441 4.808 ( 4.396 -0.000 6.638) 7.962 4.851 ( 1.350 0.000 -5.721) 5.878 5.280 ( 1.839 0.000 -9.819) 9.990 5.376 ( 0.317 0.000 -16.916) 16.919 5.488 ( 9.658 -0.000 -4.881) 10.821 6.508 ( 2.045 0.000 -25.352) 25.434 6.627 ( 0.943 -0.000 12.704) 12.739 6.820 ( -5.405 -0.000 8.188) 9.811 8.134 ( -3.317 -0.000 14.940) 15.304 8.604 ( -2.912 -0.000 14.600) 14.887 8.979 ( 4.327 -0.000 4.677) 6.371 9.164 ( -15.388 0.000 -2.069) 15.526 9.333 ( -6.794 0.000 2.965) 7.413 9.715 ( 6.244 -0.000 5.918) 8.603 9.834 ( 7.916 -0.000 -2.566) 8.322 9.999 ( -2.187 0.000 -1.424) 2.609 10.056 ( -1.305 -0.000 7.347) 7.462 10.228 ( 2.279 0.000 -8.716) 9.009 11.075 ( 9.745 -0.000 -0.443) 9.755 11.686 ( 6.398 -0.000 -3.098) 7.108 11.952 ( 1.929 0.000 -5.417) 5.750 12.025 ( -1.628 0.000 -12.841) 12.944======================= Grid point 31 (28/82) =======================q-point: ( 0.19 -0.06 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.417 ( -29.887 -0.000 18.432) 35.114 1.662 ( -26.039 -0.000 19.956) 32.806 2.429 ( -41.105 0.000 18.869) 45.229 3.022 ( 3.372 0.000 -3.045) 4.544 3.067 ( 6.159 -0.000 0.616) 6.189 3.197 ( 4.652 -0.000 -1.548) 4.903 3.285 ( 3.267 -0.000 3.358) 4.685 3.294 ( -1.410 0.000 -2.950) 3.269 3.430 ( -6.212 0.000 -5.437) 8.255 3.552 ( 8.115 0.000 -7.833) 11.278 3.836 ( 9.046 -0.000 2.372) 9.352 3.888 ( 5.948 -0.000 2.529) 6.463 4.034 ( -2.021 -0.000 1.407) 2.463 4.620 ( -1.502 -0.000 2.939) 3.301 4.835 ( 9.261 -0.000 3.272) 9.822 4.902 ( -7.356 0.000 -4.228) 8.485 5.474 ( -0.161 0.000 -11.625) 11.626 5.655 ( -4.363 0.000 -13.588) 14.272 5.841 ( 13.699 -0.000 -1.200) 13.751 6.384 ( 0.411 -0.000 11.933) 11.940 6.434 ( -10.645 -0.000 10.587) 15.013 7.002 ( 0.234 0.000 -16.802) 16.803 7.857 ( -1.500 -0.000 7.522) 7.670 8.286 ( 0.900 -0.000 11.427) 11.462 8.900 ( -13.966 0.000 -1.812) 14.083 9.015 ( 4.457 -0.000 -0.852) 4.538 9.194 ( -2.946 -0.000 2.072) 3.602 9.692 ( 3.099 -0.000 4.807) 5.720 9.863 ( -0.596 -0.000 8.316) 8.338 9.869 ( -4.908 0.000 -0.980) 5.005 10.098 ( 8.423 -0.000 0.633) 8.447 10.421 ( 1.680 0.000 -5.849) 6.086 11.257 ( 7.960 -0.000 2.951) 8.490 11.948 ( 9.371 -0.000 -3.587) 10.034 12.094 ( 1.671 0.000 -4.809) 5.091 12.201 ( -0.051 0.000 -6.802) 6.802======================= Grid point 32 (29/82) =======================q-point: ( 0.06 -0.06 -0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.579 ( -29.347 0.000 -0.000) 29.347 0.742 ( -35.189 0.000 -0.000) 35.189 1.151 ( -55.071 0.000 -0.000) 55.071 3.126 ( 2.099 -0.000 0.000) 2.099 3.184 ( 4.206 -0.000 0.000) 4.206 3.261 ( -1.271 0.000 -0.000) 1.271 3.284 ( -1.990 0.000 -0.000) 1.990 3.312 ( 6.901 -0.000 0.000) 6.901 3.384 ( -4.554 0.000 -0.000) 4.554 3.858 ( 2.900 -0.000 0.000) 2.900 3.889 ( -0.101 0.000 -0.000) 0.101 3.909 ( 11.220 -0.000 0.000) 11.220 4.017 ( -1.517 0.000 -0.000) 1.517 4.581 ( 0.158 -0.000 0.000) 0.158 4.751 ( -10.525 0.000 -0.000) 10.525 5.034 ( 12.200 -0.000 0.000) 12.200 5.737 ( -3.795 0.000 -0.000) 3.795 5.792 ( 5.665 -0.000 0.000) 5.665 5.918 ( 2.663 -0.000 0.000) 2.663 6.053 ( -11.032 0.000 -0.000) 11.032 6.259 ( 1.017 -0.000 0.000) 1.017 7.148 ( -1.935 0.000 -0.000) 1.935 7.749 ( -1.107 0.000 -0.000) 1.107 8.249 ( 6.022 -0.000 0.000) 6.022 8.655 ( -11.591 0.000 -0.000) 11.591 9.108 ( -1.898 0.000 -0.000) 1.898 9.168 ( 4.449 -0.000 0.000) 4.449 9.678 ( 2.544 -0.000 0.000) 2.544 9.755 ( -0.288 0.000 -0.000) 0.288 9.798 ( -2.620 0.000 -0.000) 2.620 10.226 ( 4.663 -0.000 0.000) 4.663 10.516 ( 1.133 -0.000 0.000) 1.133 11.242 ( 0.286 -0.000 0.000) 0.286 12.097 ( 1.517 -0.000 0.000) 1.517 12.193 ( 1.517 -0.000 0.000) 1.517 12.336 ( 4.840 -0.000 0.000) 4.840======================= Grid point 33 (30/82) =======================q-point: (-0.42 -0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 113Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.455 ( -0.000 -2.530 6.945) 7.391 2.481 ( 0.000 0.034 -22.416) 22.416 2.645 ( -0.000 -4.642 1.557) 4.896 2.792 ( -0.000 -3.146 5.566) 6.393 2.835 ( 0.000 10.983 8.592) 13.945 2.870 ( 0.000 3.209 -2.109) 3.840 3.327 ( -0.000 -3.035 1.977) 3.622 3.428 ( 0.000 5.350 -5.173) 7.442 3.560 ( -0.000 -11.842 15.506) 19.511 3.809 ( 0.000 9.487 -10.189) 13.922 4.018 ( 0.000 -1.973 -12.773) 12.924 4.031 ( -0.000 -1.460 0.817) 1.673 4.334 ( -0.000 -6.972 1.725) 7.182 4.489 ( 0.000 5.595 -0.374) 5.607 4.720 ( 0.000 -0.550 -3.515) 3.558 4.744 ( -0.000 1.344 5.166) 5.338 5.443 ( -0.000 -0.598 29.861) 29.867 5.460 ( 0.000 0.765 -24.703) 24.715 5.850 ( -0.000 -0.804 6.460) 6.510 5.871 ( 0.000 0.865 -7.393) 7.444 6.627 ( 0.000 -0.255 -4.157) 4.164 6.633 ( -0.000 0.275 5.013) 5.021 8.412 ( 0.000 -0.122 -5.991) 5.993 8.415 ( -0.000 0.148 6.192) 6.193 8.796 ( 0.000 -0.039 -6.718) 6.718 8.797 ( -0.000 0.045 6.809) 6.809 9.623 ( 0.000 -0.089 -1.337) 1.340 9.626 ( 0.000 0.067 -4.345) 4.346 9.639 ( 0.000 -0.418 -6.812) 6.825 9.650 ( -0.000 0.491 12.316) 12.326 10.199 ( -0.000 -0.322 6.323) 6.332 10.207 ( 0.000 0.324 -6.377) 6.385 11.720 ( -0.000 -6.154 7.857) 9.980 11.789 ( -0.000 -1.208 0.826) 1.463 12.037 ( 0.000 2.350 -5.912) 6.362 12.059 ( 0.000 4.760 -0.758) 4.820======================= Grid point 34 (31/82) =======================q-point: ( 0.46 -0.08 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.059 ( 4.214 3.655 21.536) 22.247 2.516 ( 7.688 11.449 19.628) 23.988 2.705 ( 1.840 -7.352 4.415) 8.771 2.826 ( 0.327 -1.890 -6.351) 6.634 2.893 ( 2.588 -3.603 -5.185) 6.823 3.118 ( 2.218 -3.223 -4.700) 6.115 3.206 ( -2.229 -5.972 -0.989) 6.450 3.308 ( -2.044 -1.105 -1.490) 2.760 3.578 ( 5.855 9.007 2.644) 11.063 3.867 ( -0.627 8.144 8.024) 11.450 3.930 ( -2.127 3.540 -5.209) 6.647 4.095 ( -3.818 4.508 -1.135) 6.016 4.418 ( 1.846 -5.959 -3.287) 7.051 4.530 ( -1.583 3.467 2.458) 4.535 4.767 ( 3.743 -0.704 -2.825) 4.742 4.831 ( 2.510 -2.579 5.217) 6.338 4.908 ( 0.004 -2.941 4.184) 5.114 5.460 ( -8.569 -2.316 9.412) 12.938 5.913 ( -11.523 0.922 -8.520) 14.361 6.072 ( -3.903 -0.833 -26.586) 26.884 6.602 ( 8.479 -0.145 6.156) 10.479 6.696 ( 3.884 -1.045 3.733) 5.488 8.245 ( 1.076 -0.152 10.764) 10.819 8.535 ( 4.442 0.032 -3.015) 5.369 8.728 ( 6.811 0.091 8.044) 10.540 8.999 ( 6.956 -0.213 -3.615) 7.842 9.366 ( -4.349 0.402 8.663) 9.702 9.670 ( 6.887 0.140 0.775) 6.932 9.712 ( 3.241 -0.122 -2.652) 4.189 9.926 ( -1.065 -0.064 -14.480) 14.519 10.059 ( 0.447 -0.197 6.765) 6.783 10.287 ( -1.807 0.310 -2.513) 3.111 11.412 ( -7.521 -10.834 14.902) 19.900 11.795 ( -1.239 -1.955 -3.579) 4.263 12.033 ( -5.520 4.635 -2.640) 7.676 12.140 ( -6.114 4.709 -10.301) 12.871======================= Grid point 35 (32/82) =======================q-point: ( 0.33 -0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 194Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.870 ( 13.983 4.892 14.175) 20.503 2.331 ( 16.410 7.697 17.956) 25.513 2.671 ( 3.970 -11.393 5.685) 13.338 2.897 ( -0.818 -2.260 -1.121) 2.652 2.949 ( -0.106 -6.799 1.739) 7.019 3.039 ( 1.297 -4.425 0.078) 4.612 3.309 ( -3.033 3.978 1.749) 5.299 3.333 ( -0.299 2.646 -1.030) 2.855 3.594 ( 11.496 11.803 6.225) 17.613 3.843 ( -2.570 10.623 -1.686) 11.058 3.950 ( -5.514 1.597 2.467) 6.249 4.046 ( 0.307 6.925 -5.590) 8.905 4.287 ( -2.759 2.120 9.878) 10.473 4.463 ( -2.386 -7.736 0.267) 8.100 4.673 ( 4.407 -6.025 1.812) 7.681 4.884 ( -7.788 -1.369 1.772) 8.103 5.127 ( 5.229 -2.851 -10.568) 12.131 5.331 ( 0.663 -1.520 -11.442) 11.562 5.773 ( -15.994 0.417 -5.943) 17.067 6.505 ( 1.288 -1.101 -16.589) 16.675 6.590 ( 1.051 -1.280 10.829) 10.955 6.685 ( 5.876 0.313 0.031) 5.884 8.049 ( 2.879 -0.358 11.818) 12.169 8.567 ( 3.235 0.949 11.077) 11.578 8.856 ( 13.549 -0.006 -1.963) 13.691 9.054 ( -2.273 -0.141 5.479) 5.933 9.215 ( 2.624 -0.376 1.154) 2.891 9.775 ( 0.388 -0.093 3.458) 3.481 9.838 ( 4.170 -0.084 -1.648) 4.484 9.991 ( 4.227 -0.117 3.938) 5.779 10.096 ( -6.221 0.704 -4.551) 7.740 10.288 ( -2.090 0.190 -6.036) 6.391 10.925 ( -3.148 -11.278 13.594) 17.941 11.875 ( -2.270 0.907 -4.704) 5.301 11.944 ( -7.191 0.366 -3.336) 7.935 12.237 ( -6.588 4.678 -11.824) 14.321======================= Grid point 36 (33/82) =======================q-point: ( 0.21 -0.08 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.046 ( 22.114 4.437 5.047) 23.112 2.449 ( 17.553 9.806 11.701) 23.263 2.634 ( 4.561 -10.062 3.148) 11.487 2.846 ( -3.828 -1.487 -0.797) 4.183 2.988 ( -1.145 -2.895 -1.648) 3.523 3.024 ( -3.610 -3.933 0.943) 5.421 3.209 ( -0.678 -3.276 4.574) 5.667 3.261 ( -2.491 0.020 -0.585) 2.559 3.650 ( -5.390 7.251 4.900) 10.278 3.784 ( 8.502 8.139 3.589) 12.305 3.803 ( -6.381 6.929 -5.211) 10.765 4.086 ( -4.089 2.071 -0.025) 4.583 4.192 ( 0.921 1.458 0.339) 1.758 4.392 ( 3.452 -6.462 4.009) 8.351 4.687 ( -6.678 -1.001 2.067) 7.062 4.847 ( 9.684 -4.028 -3.785) 11.150 5.382 ( -0.210 -1.901 -6.855) 7.117 5.544 ( -13.491 -0.263 -2.721) 13.765 5.713 ( 3.386 -0.480 -16.895) 17.238 6.350 ( -0.648 -0.206 10.065) 10.088 6.602 ( 6.677 -0.405 10.597) 12.532 7.024 ( -0.874 0.818 -22.083) 22.115 7.879 ( 1.322 -0.158 8.470) 8.574 8.303 ( -0.259 0.742 15.819) 15.839 8.905 ( -3.396 -0.532 1.850) 3.904 9.203 ( 14.441 0.127 -1.541) 14.524 9.264 ( 4.971 -0.301 2.391) 5.524 9.587 ( -5.596 -0.184 5.114) 7.583 9.858 ( -0.390 -0.046 8.807) 8.816 9.863 ( -9.205 -0.153 -0.609) 9.226 10.017 ( 3.493 0.250 0.552) 3.545 10.394 ( -2.318 0.271 -5.586) 6.054 10.947 ( 8.448 -6.591 -3.307) 11.214 11.747 ( -8.701 -0.006 -0.542) 8.717 12.011 ( 0.190 -0.003 -4.103) 4.107 12.335 ( -3.873 3.182 -7.282) 8.840======================= Grid point 37 (34/82) =======================q-point: ( 0.08 -0.08 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 113Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.382 ( -7.575 -1.518 -0.000) 7.726 2.399 ( -3.764 0.988 -0.000) 3.892 2.680 ( 2.327 0.141 0.000) 2.331 2.752 ( 5.855 -2.300 0.000) 6.291 2.873 ( 3.699 3.517 -0.000) 5.104 2.983 ( -0.473 1.737 -0.000) 1.800 3.287 ( 1.942 -1.605 0.000) 2.519 3.322 ( 8.222 -3.053 0.000) 8.770 3.490 ( -3.866 6.357 -0.000) 7.440 3.759 ( -8.849 -0.876 -0.000) 8.892 3.783 ( -4.230 1.196 -0.000) 4.396 3.976 ( -5.475 -7.283 0.000) 9.111 4.193 ( -1.045 -0.207 -0.000) 1.065 4.488 ( 9.217 -1.274 0.000) 9.305 4.544 ( -3.481 3.578 -0.000) 4.993 5.123 ( 5.220 0.773 0.000) 5.276 5.393 ( -0.524 -0.054 -0.000) 0.527 5.407 ( 0.246 0.004 0.000) 0.246 5.977 ( -0.003 -0.005 0.000) 0.006 6.233 ( 0.022 0.167 -0.000) 0.168 6.522 ( 0.309 -0.142 0.000) 0.340 7.301 ( -1.076 0.229 -0.000) 1.100 7.796 ( 0.047 -0.001 0.000) 0.047 8.066 ( -0.036 0.002 -0.000) 0.036 8.851 ( 0.504 0.015 0.000) 0.504 9.298 ( 0.241 0.004 0.000) 0.241 9.415 ( -0.332 -0.019 -0.000) 0.332 9.466 ( -0.154 0.008 -0.000) 0.154 9.704 ( 0.305 0.016 0.000) 0.306 9.758 ( -0.016 -0.010 -0.000) 0.019 10.083 ( -0.087 0.011 -0.000) 0.087 10.415 ( -0.165 0.003 -0.000) 0.165 11.127 ( 3.451 -1.649 0.000) 3.825 11.651 ( 0.148 -0.246 0.000) 0.287 12.064 ( 0.605 0.942 -0.000) 1.119 12.354 ( -1.829 0.750 -0.000) 1.977======================= Grid point 39 (35/82) =======================q-point: (-0.17 -0.08 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 194Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.840 ( -22.993 2.059 -22.395) 32.163 2.169 ( -19.465 -5.678 -20.144) 28.581 2.903 ( -4.941 6.876 -4.709) 9.689 2.954 ( -0.623 1.755 -2.650) 3.239 3.047 ( 2.374 1.201 0.493) 2.706 3.125 ( -0.195 -1.464 0.410) 1.533 3.215 ( -3.100 1.680 -7.690) 8.459 3.295 ( -0.245 -0.078 0.882) 0.919 3.400 ( -6.119 -4.153 -0.796) 7.438 3.585 ( 4.475 -10.799 1.484) 11.783 3.849 ( 3.016 -6.195 5.155) 8.605 3.913 ( 6.407 -3.821 2.206) 7.780 4.225 ( 2.261 -2.782 -9.258) 9.928 4.620 ( -1.818 5.144 -1.563) 5.675 4.798 ( -1.932 4.039 0.099) 4.478 4.908 ( 6.973 0.681 -2.624) 7.482 5.194 ( -5.498 2.782 11.272) 12.847 5.366 ( -0.127 1.244 10.726) 10.799 5.764 ( 15.215 -0.300 6.010) 16.362 6.533 ( -0.288 1.120 17.346) 17.385 6.621 ( -0.538 1.270 -10.970) 11.056 6.677 ( -6.751 -0.318 -2.143) 7.090 8.058 ( -3.001 0.400 -11.940) 12.317 8.547 ( -3.053 -0.676 -11.458) 11.877 8.856 ( -13.625 0.055 1.807) 13.745 9.057 ( 2.216 0.089 -5.308) 5.753 9.224 ( -2.682 0.363 -0.898) 2.852 9.777 ( -0.660 0.058 -3.334) 3.399 9.840 ( -4.283 0.092 1.735) 4.622 9.994 ( -4.275 0.096 -4.114) 5.934 10.079 ( 6.561 -0.658 4.834) 8.176 10.283 ( 2.335 -0.201 6.013) 6.454 11.211 ( 11.727 11.571 -9.040) 18.792 11.856 ( 6.260 -0.636 3.141) 7.033 11.946 ( 1.542 0.997 6.011) 6.285 12.112 ( 4.876 -5.656 11.286) 13.533======================= Grid point 41 (36/82) =======================q-point: ( 0.23 -0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.912 ( 0.000 22.498 17.260) 28.356 0.985 ( 0.000 17.200 28.009) 32.869 1.507 ( 0.000 21.053 45.260) 49.917 3.055 ( -0.000 -3.658 -2.834) 4.627 3.152 ( -0.000 -6.606 2.968) 7.242 3.157 ( -0.000 -5.077 -3.391) 6.106 3.200 ( -0.000 -8.031 -1.759) 8.221 3.304 ( 0.000 2.934 0.624) 3.000 3.442 ( -0.000 -0.257 1.003) 1.035 3.835 ( 0.000 4.486 -8.693) 9.782 3.961 ( 0.000 0.172 0.270) 0.320 4.006 ( 0.000 5.208 -3.082) 6.051 4.276 ( -0.000 -2.696 9.363) 9.743 4.387 ( 0.000 4.270 1.785) 4.628 4.883 ( 0.000 7.752 -17.309) 18.965 5.225 ( -0.000 -2.661 5.944) 6.513 5.409 ( 0.000 -2.361 -21.295) 21.425 5.512 ( 0.000 1.076 -15.071) 15.109 6.091 ( -0.000 0.132 11.533) 11.534 6.266 ( -0.000 -2.818 17.439) 17.665 6.272 ( 0.000 3.326 -4.378) 5.499 6.992 ( 0.000 -1.016 -11.605) 11.650 7.816 ( -0.000 -0.130 7.203) 7.204 8.401 ( -0.000 0.211 3.938) 3.944 8.501 ( 0.000 0.386 0.420) 0.571 9.071 ( 0.000 -0.434 -1.370) 1.438 9.237 ( 0.000 0.735 1.152) 1.366 9.558 ( 0.000 0.105 -1.017) 1.022 9.759 ( 0.000 0.128 -1.296) 1.302 9.796 ( -0.000 0.032 4.176) 4.177 10.291 ( -0.000 -0.033 1.654) 1.655 10.451 ( 0.000 -0.189 -7.159) 7.161 10.946 ( -0.000 -45.996 52.631) 69.897 11.958 ( 0.000 2.012 -1.960) 2.809 12.104 ( 0.000 2.912 -2.873) 4.090 12.592 ( 0.000 5.165 -13.121) 14.101======================= Grid point 42 (37/82) =======================q-point: ( 0.10 -0.10 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.842 ( 17.733 20.147 -0.000) 26.839 0.962 ( 27.824 16.595 0.000) 32.398 1.478 ( 39.579 23.610 0.000) 46.086 3.080 ( -1.822 -3.657 0.000) 4.086 3.107 ( -2.488 -6.715 0.000) 7.161 3.198 ( 1.257 -6.184 0.000) 6.310 3.215 ( 3.572 -12.253 0.000) 12.763 3.296 ( -0.298 2.650 -0.000) 2.667 3.411 ( -3.407 5.387 -0.000) 6.374 3.899 ( -7.130 -1.666 -0.000) 7.322 3.959 ( -2.288 6.469 -0.000) 6.862 4.000 ( -6.331 8.090 -0.000) 10.273 4.056 ( 1.387 3.077 -0.000) 3.375 4.466 ( 5.771 -1.983 0.000) 6.102 4.914 ( -13.339 -0.814 -0.000) 13.364 5.096 ( -12.561 3.782 -0.000) 13.118 5.735 ( 3.707 -0.103 0.000) 3.708 5.776 ( -5.345 -1.289 -0.000) 5.498 5.874 ( -1.561 -3.583 0.000) 3.908 6.039 ( 11.027 -1.109 0.000) 11.082 6.298 ( -2.699 3.441 -0.000) 4.373 7.162 ( 2.867 0.548 0.000) 2.919 7.749 ( 1.078 -0.047 0.000) 1.079 8.250 ( -5.999 0.114 -0.000) 6.000 8.659 ( 11.544 0.313 0.000) 11.548 9.103 ( 1.919 -0.391 0.000) 1.958 9.153 ( -4.815 -1.056 -0.000) 4.929 9.680 ( -2.582 0.149 -0.000) 2.586 9.755 ( 0.330 -0.011 0.000) 0.330 9.796 ( 3.056 -0.105 0.000) 3.058 10.224 ( -4.674 -0.159 -0.000) 4.677 10.503 ( 15.169 -13.011 0.000) 19.985 10.541 ( 24.573 -20.406 0.000) 31.942 11.989 ( 0.105 0.123 -0.000) 0.162 12.123 ( -1.194 1.125 -0.000) 1.640 12.604 ( -11.502 5.602 -0.000) 12.794======================= Grid point 44 (38/82) =======================q-point: (-0.15 -0.10 0.48)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.332 ( 23.003 -6.269 -19.214) 30.620 2.550 ( 17.335 4.268 -13.584) 22.433 2.878 ( -4.552 -1.177 -0.766) 4.764 2.920 ( -3.099 -6.752 -2.313) 7.781 2.992 ( -4.170 0.876 -1.587) 4.547 3.125 ( -1.093 -2.151 2.210) 3.272 3.200 ( -2.727 -0.423 0.009) 2.760 3.313 ( 0.064 -1.815 0.333) 1.847 3.486 ( -1.419 5.353 6.930) 8.871 3.672 ( -10.330 2.963 -1.799) 10.896 3.723 ( 16.432 9.118 -9.396) 21.010 3.872 ( 1.942 10.070 5.874) 11.819 4.237 ( 2.894 1.473 -10.616) 11.101 4.618 ( -1.002 -7.923 -1.263) 8.085 4.791 ( -5.116 -1.514 -4.550) 7.012 4.833 ( 0.533 -1.453 2.871) 3.262 5.274 ( 1.520 -0.778 9.083) 9.242 5.374 ( 0.393 -0.599 15.802) 15.818 5.470 ( -11.703 -1.091 5.160) 12.837 6.503 ( -1.733 -0.399 25.494) 25.556 6.618 ( -0.586 -0.743 -12.539) 12.575 6.819 ( 5.398 -0.161 -7.951) 9.611 8.130 ( 3.464 -0.341 -14.837) 15.240 8.607 ( 2.457 0.370 -14.410) 14.623 8.978 ( -4.110 -0.075 -4.732) 6.269 9.163 ( 15.303 -0.104 2.161) 15.455 9.331 ( 6.954 -0.179 -3.115) 7.622 9.712 ( -6.262 -0.211 -5.936) 8.630 9.837 ( -7.641 0.199 2.285) 7.977 10.002 ( 1.756 0.322 1.404) 2.271 10.054 ( 1.339 -0.106 -7.346) 7.468 10.231 ( -2.355 0.270 8.758) 9.073 11.027 ( -6.012 -4.266 0.228) 7.375 11.705 ( -6.607 1.387 1.987) 7.038 11.929 ( -0.599 -1.561 5.817) 6.053 12.050 ( -1.264 2.349 12.787) 13.062======================= Grid point 45 (39/82) =======================q-point: (-0.27 -0.10 0.60)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.775 ( -6.336 1.903 -8.064) 10.430 2.862 ( -0.480 1.038 -1.961) 2.270 2.903 ( 0.660 -1.820 -1.352) 2.361 2.927 ( -5.370 1.737 -3.778) 6.792 3.093 ( 1.720 0.220 -0.908) 1.958 3.150 ( -2.367 0.579 -7.242) 7.641 3.223 ( 1.673 -4.097 -9.756) 10.713 3.299 ( 0.582 0.221 -0.092) 0.629 3.354 ( 4.792 -2.528 6.660) 8.585 3.584 ( 5.342 -1.716 -3.586) 6.659 3.771 ( 8.464 9.408 11.070) 16.814 3.948 ( -4.915 -3.162 5.972) 8.356 4.581 ( -0.483 -3.706 0.699) 3.802 4.673 ( 2.761 0.071 -20.934) 21.116 4.743 ( -1.970 -0.604 2.495) 3.236 4.846 ( -3.000 0.298 -6.906) 7.536 5.046 ( 1.346 0.129 8.127) 8.239 5.137 ( -1.528 5.637 6.676) 8.870 5.278 ( 0.167 -3.449 2.815) 4.455 5.917 ( -0.808 0.006 27.417) 27.428 6.849 ( -0.326 0.037 -9.385) 9.391 6.984 ( -0.249 0.037 -2.660) 2.672 8.567 ( -0.334 0.016 -20.919) 20.922 8.896 ( 0.186 -0.514 -9.262) 9.278 8.997 ( -0.048 0.325 -2.738) 2.758 9.267 ( -0.348 0.038 9.266) 9.273 9.599 ( 0.744 0.047 -7.829) 7.864 9.679 ( -0.971 0.066 -3.721) 3.846 9.702 ( 0.645 -0.014 -1.586) 1.712 9.983 ( 0.297 -0.005 11.056) 11.060 9.999 ( 0.125 -0.035 1.464) 1.470 10.131 ( -0.206 0.027 3.199) 3.205 11.010 ( -2.212 0.354 -11.123) 11.346 11.636 ( 1.415 1.224 0.379) 1.909 11.729 ( 1.205 -1.530 16.555) 16.669 11.790 ( -0.781 -0.043 5.873) 5.925======================= Grid point 46 (40/82) =======================q-point: ( 0.60 -0.10 -0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.783 ( -6.314 2.973 -7.472) 10.224 2.859 ( -4.064 -3.422 0.245) 5.318 2.898 ( -2.321 2.543 -3.374) 4.820 2.944 ( -2.002 -0.884 0.599) 2.269 3.074 ( -6.014 1.337 2.440) 6.626 3.142 ( -5.397 -4.129 -0.782) 6.840 3.190 ( -2.239 3.836 -4.748) 6.502 3.275 ( -3.749 -2.872 4.408) 6.460 3.473 ( 3.395 1.716 5.809) 6.943 3.529 ( 3.536 -2.603 3.890) 5.866 3.802 ( 8.834 7.204 7.366) 13.572 3.959 ( 6.403 -4.858 -4.508) 9.216 4.536 ( -4.860 -0.324 2.563) 5.504 4.562 ( -3.547 -2.669 -3.631) 5.735 4.917 ( -4.854 3.395 -3.049) 6.662 4.971 ( -4.339 -0.406 0.472) 4.383 5.136 ( 13.633 0.347 4.565) 14.381 5.158 ( 10.709 -1.460 -5.176) 11.983 5.382 ( 0.897 2.445 20.484) 20.648 5.438 ( 1.644 -1.980 -19.760) 19.927 6.939 ( -3.705 0.119 2.042) 4.232 6.941 ( -3.651 -0.044 -2.631) 4.500 8.747 ( -11.887 0.230 -10.534) 15.885 8.754 ( -11.657 -0.289 10.308) 15.564 9.168 ( 3.107 0.121 -1.076) 3.290 9.171 ( 3.509 -0.137 0.714) 3.583 9.524 ( -7.512 0.306 -9.367) 12.010 9.531 ( -6.785 -0.276 9.992) 12.081 9.913 ( 0.242 0.220 -3.153) 3.170 9.919 ( 0.046 -0.233 3.146) 3.155 10.035 ( 4.818 0.593 1.427) 5.060 10.049 ( 5.183 -0.516 -1.414) 5.397 11.368 ( 4.633 2.740 -17.136) 17.962 11.440 ( 8.067 -3.085 16.424) 18.556 11.698 ( 2.263 2.587 2.411) 4.198 11.758 ( 4.964 -2.296 -2.014) 5.829======================= Grid point 47 (41/82) =======================q-point: ( 0.48 -0.10 -0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.320 ( -19.238 -5.915 22.815) 30.424 2.566 ( -13.610 4.771 18.255) 23.264 2.874 ( -1.098 -2.238 -4.442) 5.094 2.908 ( -1.026 -5.251 -4.042) 6.706 2.959 ( -1.197 0.704 -6.099) 6.255 3.155 ( 1.949 0.956 -1.549) 2.666 3.259 ( 0.268 -0.665 -2.491) 2.593 3.294 ( 1.552 -0.674 -4.089) 4.426 3.479 ( 3.438 2.476 5.510) 6.950 3.646 ( 1.451 5.658 2.942) 6.540 3.825 ( -1.909 6.265 5.164) 8.340 3.893 ( 4.050 5.625 2.684) 7.433 4.400 ( -1.447 3.958 6.453) 7.707 4.609 ( -0.656 -5.795 -2.417) 6.313 4.842 ( -0.890 -3.367 -0.213) 3.489 4.933 ( -3.094 0.297 -1.156) 3.317 5.011 ( -2.356 -2.705 2.068) 4.141 5.308 ( 9.486 -0.491 4.619) 10.562 5.613 ( 14.835 0.351 -8.453) 17.078 6.025 ( 3.526 -1.368 -27.054) 27.317 6.792 ( -2.965 -0.787 5.156) 6.000 6.794 ( -8.592 -0.391 4.514) 9.713 8.319 ( -5.549 -0.451 12.576) 13.753 8.664 ( -8.024 0.219 -1.981) 8.268 8.906 ( -10.290 -0.066 7.890) 12.967 9.181 ( -9.825 -0.130 -0.338) 9.832 9.253 ( 6.364 -0.042 8.523) 10.637 9.768 ( -0.751 0.137 -7.420) 7.459 9.817 ( -5.632 -0.066 0.631) 5.668 9.903 ( -0.751 0.400 -8.092) 8.137 10.073 ( -0.489 -0.258 4.095) 4.133 10.210 ( 5.095 0.392 -2.495) 5.687 11.413 ( 14.694 -7.811 10.339) 19.591 11.765 ( 3.785 1.988 -9.965) 10.843 11.806 ( 5.983 3.817 -3.951) 8.123 11.924 ( 5.302 0.008 -5.113) 7.366======================= Grid point 49 (42/82) =======================q-point: (-0.12 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.197 ( -0.000 0.000 -31.823) 31.823 1.447 ( -0.000 0.000 -31.123) 31.123 2.387 ( -0.000 0.000 -51.560) 51.560 3.014 ( 0.000 -0.000 4.539) 4.539 3.075 ( 0.000 -0.000 7.561) 7.561 3.191 ( 0.000 -0.000 2.814) 2.814 3.208 ( 0.000 -0.000 2.446) 2.446 3.306 ( -0.000 0.000 -2.491) 2.491 3.597 ( 0.000 -0.000 9.538) 9.538 3.638 ( -0.000 0.000 -8.584) 8.584 3.796 ( 0.000 -0.000 6.132) 6.132 3.938 ( 0.000 -0.000 3.032) 3.032 4.344 ( 0.000 -0.000 0.650) 0.650 4.568 ( 0.000 -0.000 0.459) 0.459 4.715 ( -0.000 0.000 -14.255) 14.255 5.031 ( 0.000 -0.000 16.641) 16.641 5.185 ( 0.000 -0.000 14.371) 14.371 5.425 ( -0.000 0.000 -9.762) 9.762 6.145 ( 0.000 -0.000 5.765) 5.765 6.303 ( -0.000 0.000 -10.149) 10.149 6.585 ( -0.000 0.000 -9.778) 9.778 6.658 ( 0.000 -0.000 21.596) 21.596 8.014 ( -0.000 0.000 -11.136) 11.136 8.507 ( -0.000 0.000 -6.442) 6.442 8.509 ( -0.000 0.000 -0.379) 0.379 9.026 ( 0.000 -0.000 3.612) 3.612 9.278 ( -0.000 0.000 -3.759) 3.759 9.549 ( -0.000 0.000 -0.494) 0.494 9.724 ( 0.000 -0.000 1.946) 1.946 9.907 ( -0.000 0.000 -6.541) 6.541 10.246 ( 0.000 -0.000 12.628) 12.628 10.315 ( -0.000 0.000 -0.468) 0.468 11.921 ( -0.000 0.000 -0.164) 0.164 11.965 ( 0.000 -0.000 6.204) 6.204 12.082 ( -0.000 0.000 -1.305) 1.305 12.102 ( 0.000 -0.000 11.530) 11.530======================= Grid point 50 (43/82) =======================q-point: (-0.25 -0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.028 ( 15.078 0.000 -30.256) 33.805 2.165 ( 12.899 0.000 -21.621) 25.177 2.906 ( 0.529 -0.000 6.049) 6.072 2.951 ( -3.114 -0.000 14.166) 14.504 2.959 ( 0.949 -0.000 4.568) 4.665 3.165 ( 1.471 -0.000 5.265) 5.466 3.250 ( 1.786 0.000 -9.118) 9.291 3.322 ( -4.374 0.000 -0.970) 4.480 3.532 ( 0.525 0.000 -18.185) 18.193 3.702 ( -8.444 0.000 -6.824) 10.857 3.755 ( -2.550 0.000 -5.875) 6.404 3.832 ( 3.477 -0.000 8.873) 9.530 4.317 ( 0.672 0.000 -0.619) 0.914 4.616 ( 4.130 -0.000 0.210) 4.136 4.818 ( 4.064 -0.000 5.634) 6.946 4.900 ( -1.632 -0.000 9.257) 9.400 5.043 ( 0.423 0.000 -12.852) 12.859 5.523 ( -9.259 0.000 -8.794) 12.770 5.882 ( -10.886 -0.000 8.320) 13.701 6.104 ( -2.611 -0.000 27.745) 27.868 6.607 ( 9.036 0.000 -6.685) 11.240 6.736 ( 3.356 -0.000 -1.925) 3.869 8.252 ( 1.538 0.000 -10.625) 10.736 8.535 ( 3.967 -0.000 2.762) 4.833 8.726 ( 6.823 0.000 -8.315) 10.756 9.007 ( 6.943 -0.000 4.000) 8.013 9.354 ( -3.635 0.000 -8.443) 9.192 9.667 ( 7.372 -0.000 -0.787) 7.414 9.715 ( 2.999 -0.000 2.561) 3.944 9.929 ( -2.233 -0.000 14.151) 14.326 10.065 ( 0.542 0.000 -7.241) 7.262 10.275 ( -1.893 -0.000 2.689) 3.288 11.798 ( -2.082 -0.000 9.838) 10.056 11.834 ( -4.108 -0.000 7.674) 8.704 11.841 ( -11.792 0.000 -5.514) 13.018 12.040 ( -4.965 0.000 -0.780) 5.025======================= Grid point 51 (44/82) =======================q-point: (-0.37 -0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.595 ( 5.983 -0.000 18.624) 19.562 2.765 ( 9.773 0.000 -10.346) 14.232 2.794 ( 4.035 -0.000 4.623) 6.136 2.846 ( 7.575 -0.000 -2.902) 8.112 3.014 ( 9.646 0.000 -14.499) 17.415 3.047 ( 0.241 -0.000 5.407) 5.412 3.147 ( -1.614 -0.000 9.486) 9.622 3.221 ( -1.830 0.000 0.337) 1.861 3.623 ( -10.224 0.000 -6.246) 11.981 3.755 ( -9.368 0.000 -10.307) 13.928 3.786 ( 0.603 -0.000 -0.076) 0.608 4.010 ( 1.257 0.000 -8.626) 8.717 4.434 ( 6.096 -0.000 -2.300) 6.516 4.575 ( -1.122 -0.000 5.112) 5.234 4.820 ( 3.950 -0.000 4.608) 6.070 4.867 ( 5.569 -0.000 0.216) 5.574 5.361 ( -3.889 0.000 -11.652) 12.284 5.447 ( -13.075 0.000 -4.467) 13.817 5.452 ( -10.257 0.000 -4.212) 11.088 5.468 ( -4.803 -0.000 24.341) 24.810 6.836 ( 5.949 -0.000 0.884) 6.014 6.839 ( 6.195 -0.000 0.841) 6.252 8.535 ( 7.893 -0.000 9.227) 12.142 8.550 ( 8.238 0.000 -8.814) 12.065 9.076 ( 9.117 -0.000 7.521) 11.819 9.083 ( 9.645 0.000 -7.415) 12.166 9.509 ( -4.148 -0.000 14.215) 14.808 9.521 ( -2.809 0.000 -14.612) 14.880 9.826 ( 5.867 -0.000 1.209) 5.990 9.834 ( 6.260 -0.000 -1.430) 6.422 10.140 ( -4.087 -0.000 3.750) 5.546 10.163 ( -3.643 0.000 -3.846) 5.297 11.442 ( -6.737 -0.000 14.803) 16.264 11.691 ( -2.208 0.000 -0.241) 2.221 11.738 ( -13.562 0.000 -12.008) 18.114 11.930 ( -7.445 0.000 -0.655) 7.473======================= Grid point 52 (45/82) =======================q-point: ( 0.50 -0.12 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.452 ( 14.159 -0.000 14.023) 19.928 2.753 ( 6.185 -0.000 6.825) 9.211 2.866 ( 0.261 -0.000 2.755) 2.767 2.901 ( 0.879 -0.000 2.184) 2.355 3.019 ( 7.363 -0.000 5.655) 9.284 3.080 ( 4.586 -0.000 1.938) 4.978 3.269 ( 0.917 0.000 -5.661) 5.735 3.294 ( -2.668 -0.000 2.687) 3.787 3.701 ( -12.633 0.000 -6.683) 14.291 3.725 ( -4.498 0.000 -9.994) 10.960 3.894 ( 3.229 0.000 -9.563) 10.093 3.915 ( -11.644 -0.000 7.418) 13.806 4.515 ( 5.432 -0.000 4.688) 7.175 4.615 ( 9.025 -0.000 0.700) 9.052 4.800 ( -0.278 -0.000 1.630) 1.653 4.825 ( -4.009 -0.000 13.313) 13.903 5.065 ( -0.399 0.000 -0.730) 0.832 5.109 ( -3.984 0.000 -2.328) 4.614 5.358 ( -7.298 0.000 -4.697) 8.679 5.914 ( -1.462 0.000 -28.614) 28.651 6.818 ( 2.212 -0.000 8.918) 9.188 6.923 ( 5.262 -0.000 3.133) 6.124 8.449 ( 8.170 -0.000 16.550) 18.456 8.840 ( 6.504 -0.000 3.704) 7.485 9.094 ( -7.925 -0.000 6.390) 10.180 9.124 ( 10.528 -0.000 0.482) 10.539 9.397 ( 11.560 -0.000 3.849) 12.184 9.755 ( -2.652 0.000 -8.424) 8.832 9.819 ( -5.450 -0.000 5.273) 7.583 9.968 ( 2.646 0.000 -2.477) 3.625 10.090 ( -7.450 0.000 -4.677) 8.796 10.091 ( 2.836 0.000 -2.677) 3.901 10.995 ( -3.382 -0.000 13.807) 14.215 11.732 ( -8.078 0.000 -1.704) 8.255 11.756 ( 0.925 0.000 -6.098) 6.168 11.862 ( -7.227 0.000 -14.572) 16.266======================= Grid point 54 (46/82) =======================q-point: ( 0.38 -0.12 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.576 ( 14.621 -0.000 6.588) 16.037 2.695 ( -2.775 -0.000 10.368) 10.733 2.825 ( 3.303 -0.000 2.289) 4.019 2.913 ( 2.931 -0.000 0.380) 2.956 2.976 ( -10.364 -0.000 12.029) 15.878 3.146 ( 10.306 -0.000 2.408) 10.583 3.171 ( -1.824 0.000 -2.293) 2.930 3.209 ( -1.724 -0.000 5.740) 5.993 3.560 ( -6.084 0.000 -7.597) 9.733 3.651 ( -7.606 0.000 -3.646) 8.435 3.750 ( -4.704 0.000 -3.796) 6.045 3.934 ( -10.980 0.000 2.300) 11.218 4.304 ( -2.875 -0.000 13.254) 13.562 4.691 ( 6.980 -0.000 8.104) 10.696 4.718 ( 0.670 -0.000 3.795) 3.853 4.802 ( 2.803 0.000 -9.482) 9.887 5.206 ( 1.838 0.000 -8.768) 8.958 5.363 ( 0.967 0.000 -18.734) 18.759 5.381 ( 2.441 0.000 -2.583) 3.554 6.482 ( 0.352 0.000 -27.106) 27.108 6.606 ( 1.021 -0.000 13.412) 13.451 6.873 ( 0.333 -0.000 7.905) 7.912 8.169 ( 0.482 -0.000 16.851) 16.858 8.646 ( -0.951 -0.000 15.481) 15.510 8.924 ( 0.261 -0.000 3.202) 3.213 9.383 ( 0.590 0.000 -2.829) 2.889 9.450 ( -0.006 -0.000 6.451) 6.451 9.590 ( 0.748 -0.000 4.469) 4.531 9.688 ( -0.897 0.000 -0.149) 0.909 10.042 ( -0.289 0.000 -2.046) 2.067 10.064 ( 0.151 -0.000 9.190) 9.191 10.204 ( -0.427 0.000 -9.680) 9.689 10.928 ( 5.532 0.000 -3.377) 6.481 11.628 ( -1.378 0.000 -0.582) 1.496 11.918 ( 1.400 0.000 -6.309) 6.462 12.075 ( -3.354 0.000 -13.599) 14.006======================= Grid point 55 (47/82) =======================q-point: ( 0.25 -0.12 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.038 ( -29.721 0.000 15.027) 33.304 2.145 ( -20.509 -0.000 14.805) 25.295 2.917 ( 7.961 -0.000 1.351) 8.074 2.938 ( 5.686 0.000 -3.493) 6.673 3.051 ( 9.963 -0.000 -0.380) 9.970 3.173 ( -24.568 0.000 3.233) 24.779 3.184 ( 6.828 -0.000 5.181) 8.571 3.289 ( 2.889 0.000 -3.228) 4.332 3.468 ( -4.787 0.000 -2.125) 5.238 3.572 ( -7.589 0.000 -6.167) 9.779 3.672 ( 3.542 -0.000 -0.586) 3.591 3.763 ( 4.821 -0.000 6.628) 8.196 4.105 ( -4.108 0.000 -0.576) 4.148 4.632 ( 0.658 -0.000 3.871) 3.927 4.695 ( 5.307 -0.000 4.116) 6.716 5.011 ( -3.529 0.000 -8.386) 9.098 5.438 ( 4.165 0.000 -4.934) 6.457 5.567 ( 11.815 -0.000 -2.699) 12.119 5.730 ( -2.613 0.000 -15.993) 16.205 6.365 ( 1.112 -0.000 11.179) 11.234 6.611 ( -6.194 -0.000 10.657) 12.326 6.999 ( -0.087 0.000 -20.545) 20.545 7.885 ( -1.069 -0.000 8.763) 8.828 8.284 ( -0.507 -0.000 15.178) 15.186 8.922 ( 4.019 -0.000 0.952) 4.130 9.198 ( -14.566 0.000 -1.180) 14.614 9.276 ( -4.595 0.000 2.423) 5.195 9.593 ( 5.921 -0.000 5.613) 8.158 9.860 ( 0.443 -0.000 9.177) 9.188 9.867 ( 9.825 -0.000 -1.022) 9.878 10.009 ( -4.213 0.000 0.191) 4.217 10.383 ( 1.879 0.000 -5.571) 5.879 11.141 ( 4.472 0.000 -4.073) 6.048 11.742 ( 8.991 -0.000 -2.088) 9.230 12.060 ( 1.547 0.000 -4.563) 4.818 12.232 ( -2.428 0.000 -6.995) 7.404======================= Grid point 56 (48/82) =======================q-point: ( 0.13 -0.12 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.209 ( -32.078 0.000 -0.000) 32.078 1.420 ( -30.564 0.000 -0.000) 30.564 2.228 ( -49.455 0.000 -0.000) 49.455 3.067 ( 7.023 -0.000 0.000) 7.023 3.076 ( 2.742 -0.000 0.000) 2.742 3.166 ( 6.660 -0.000 0.000) 6.660 3.272 ( 1.649 -0.000 0.000) 1.649 3.328 ( -1.933 0.000 -0.000) 1.933 3.502 ( -6.745 0.000 -0.000) 6.745 3.689 ( 8.958 -0.000 0.000) 8.958 3.761 ( 6.818 -0.000 0.000) 6.818 3.800 ( 8.480 -0.000 0.000) 8.480 4.063 ( -2.883 0.000 -0.000) 2.883 4.586 ( -0.500 0.000 -0.000) 0.500 4.800 ( 9.289 -0.000 0.000) 9.289 4.961 ( -9.248 0.000 -0.000) 9.248 5.642 ( 8.352 -0.000 0.000) 8.352 5.816 ( 7.755 -0.000 0.000) 7.755 5.836 ( -5.396 0.000 -0.000) 5.396 6.241 ( 0.529 -0.000 0.000) 0.529 6.285 ( -10.662 0.000 -0.000) 10.662 7.198 ( -2.686 0.000 -0.000) 2.686 7.774 ( -1.140 0.000 -0.000) 1.140 8.146 ( 3.981 -0.000 0.000) 3.981 8.920 ( -13.937 0.000 -0.000) 13.937 9.048 ( 6.688 -0.000 0.000) 6.688 9.165 ( -3.563 0.000 -0.000) 3.563 9.610 ( 4.000 -0.000 0.000) 4.000 9.758 ( -0.023 0.000 -0.000) 0.023 9.880 ( -5.320 0.000 -0.000) 5.320 10.087 ( 8.736 -0.000 0.000) 8.736 10.484 ( 1.904 -0.000 0.000) 1.904 11.228 ( 1.129 -0.000 0.000) 1.129 11.986 ( 9.738 -0.000 0.000) 9.738 12.154 ( 2.116 -0.000 0.000) 2.116 12.273 ( 0.172 -0.000 0.000) 0.172======================= Grid point 58 (49/82) =======================q-point: ( 0.52 -0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.026 ( -0.000 5.367 21.738) 22.391 2.427 ( 0.000 14.679 20.539) 25.246 2.684 ( -0.000 -7.461 5.199) 9.094 2.842 ( -0.000 -6.185 -9.126) 11.025 2.846 ( -0.000 -1.919 -4.084) 4.513 3.075 ( 0.000 1.144 -12.682) 12.734 3.262 ( -0.000 -9.929 6.940) 12.114 3.337 ( -0.000 -4.020 0.369) 4.037 3.498 ( 0.000 8.955 2.488) 9.294 3.826 ( 0.000 6.502 10.732) 12.548 4.004 ( 0.000 5.676 -4.698) 7.368 4.134 ( 0.000 5.581 -0.851) 5.645 4.398 ( -0.000 -5.396 -5.378) 7.618 4.533 ( 0.000 4.972 -1.720) 5.261 4.717 ( 0.000 -1.426 -4.378) 4.605 4.815 ( -0.000 -4.404 15.228) 15.853 4.912 ( -0.000 -2.614 -2.748) 3.793 5.561 ( -0.000 -2.290 9.817) 10.081 6.043 ( 0.000 1.142 -8.294) 8.372 6.123 ( 0.000 -0.262 -26.490) 26.491 6.497 ( -0.000 -0.060 7.797) 7.797 6.645 ( -0.000 -1.203 2.803) 3.050 8.241 ( -0.000 -0.013 10.426) 10.426 8.492 ( 0.000 -0.141 -2.125) 2.130 8.652 ( -0.000 0.061 7.057) 7.057 8.921 ( 0.000 -0.193 -5.351) 5.354 9.420 ( -0.000 0.678 8.481) 8.508 9.584 ( -0.000 0.230 2.016) 2.029 9.675 ( 0.000 -0.170 -2.375) 2.381 9.938 ( 0.000 -0.447 -15.310) 15.317 10.053 ( -0.000 -0.158 7.352) 7.353 10.303 ( 0.000 0.293 -2.825) 2.840 11.494 ( -0.000 -12.066 15.101) 19.330 11.809 ( -0.000 -2.120 -3.072) 3.733 12.092 ( 0.000 5.351 -2.056) 5.732 12.207 ( 0.000 4.735 -10.202) 11.247======================= Grid point 59 (50/82) =======================q-point: ( 0.40 -0.15 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.687 ( 3.863 12.983 13.907) 19.413 2.042 ( 10.932 11.482 24.551) 29.225 2.559 ( 6.727 -10.240 12.881) 17.777 2.905 ( -0.502 -3.245 -2.256) 3.984 2.976 ( -1.638 -6.976 0.911) 7.224 3.021 ( 0.190 -7.963 1.207) 8.056 3.283 ( 5.030 12.434 13.083) 18.737 3.348 ( -0.004 2.931 -3.090) 4.259 3.406 ( 2.953 4.370 -2.063) 5.663 3.835 ( 3.302 4.057 -2.629) 5.854 4.009 ( -1.382 0.999 0.437) 1.761 4.092 ( -3.506 7.487 -0.783) 8.305 4.356 ( -2.086 -0.823 10.355) 10.595 4.484 ( -1.467 -0.031 -1.416) 2.039 4.650 ( -0.956 -6.774 -2.449) 7.266 4.993 ( 3.007 -1.643 -13.147) 13.586 5.094 ( -6.958 -1.246 -6.086) 9.327 5.329 ( -0.477 -2.185 -1.653) 2.781 6.066 ( -11.788 1.071 -5.976) 13.260 6.403 ( 6.888 -0.690 5.910) 9.102 6.550 ( 2.921 -1.650 9.905) 10.458 6.629 ( 0.434 -0.197 -19.147) 19.153 8.014 ( 0.637 -0.188 10.979) 10.999 8.510 ( 1.811 0.517 7.126) 7.370 8.626 ( 8.526 0.037 -0.255) 8.530 9.040 ( 2.250 -0.314 -0.834) 2.420 9.240 ( -3.674 0.142 4.043) 5.465 9.672 ( 8.243 0.105 -0.880) 8.291 9.757 ( 3.144 -0.027 -1.895) 3.672 9.926 ( 1.716 -0.009 5.921) 6.165 10.198 ( -3.505 0.179 -9.678) 10.295 10.317 ( -0.771 0.071 -2.058) 2.199 11.006 ( -3.825 -16.189 25.031) 30.054 11.895 ( -0.690 -0.109 -5.611) 5.654 12.085 ( -5.064 3.233 -2.400) 6.470 12.372 ( -5.796 4.601 -11.476) 13.655======================= Grid point 60 (51/82) =======================q-point: ( 0.27 -0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.663 ( 14.364 13.531 5.971) 20.617 2.005 ( 23.410 10.947 12.629) 28.764 2.484 ( 11.385 -10.514 10.814) 18.897 2.917 ( -1.492 -4.141 -1.478) 4.643 2.947 ( 2.373 -7.646 -1.931) 8.235 3.048 ( -0.919 -4.347 -0.446) 4.466 3.199 ( 5.225 7.240 7.483) 11.649 3.320 ( -2.757 1.796 1.059) 3.457 3.521 ( 5.369 8.154 1.405) 9.864 3.840 ( -3.107 1.877 3.210) 4.846 3.937 ( -6.167 7.100 -3.762) 10.128 4.118 ( 0.650 4.300 -0.487) 4.376 4.174 ( -0.582 3.085 1.902) 3.670 4.432 ( -5.702 -6.307 2.016) 8.738 4.682 ( 4.132 -5.869 -0.942) 7.240 4.853 ( -9.323 -1.931 -0.060) 9.521 5.384 ( 0.445 -2.343 -13.641) 13.848 5.627 ( 4.613 -0.747 -14.986) 15.697 5.835 ( -13.724 -0.379 1.267) 13.788 6.369 ( -0.883 -0.024 8.675) 8.720 6.418 ( 10.645 -0.692 10.868) 15.229 7.031 ( 0.543 0.771 -18.862) 18.886 7.848 ( 1.519 -0.227 7.156) 7.319 8.311 ( -0.734 0.736 12.392) 12.436 8.906 ( 13.873 0.177 -2.180) 14.044 8.994 ( -4.736 -0.675 0.622) 4.825 9.178 ( 3.093 -0.442 2.011) 3.716 9.685 ( -3.361 -0.222 4.826) 5.885 9.860 ( 0.553 -0.071 7.971) 7.990 9.867 ( 4.488 0.018 -1.113) 4.624 10.105 ( -8.127 0.213 1.648) 8.296 10.434 ( -1.300 0.285 -6.042) 6.187 10.711 ( 14.372 -12.606 6.307) 20.131 11.938 ( -7.535 1.953 -1.679) 7.963 12.025 ( -2.565 -0.798 -3.758) 4.619 12.440 ( -6.452 4.094 -7.325) 10.585======================= Grid point 61 (52/82) =======================q-point: ( 0.15 -0.15 0.52)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.006 ( 23.179 6.926 0.000) 24.192 2.298 ( 15.235 10.780 0.000) 18.663 2.608 ( 8.452 -9.864 0.000) 12.990 2.875 ( -3.469 -2.845 0.000) 4.486 2.971 ( -9.158 -3.302 -0.000) 9.736 3.055 ( -7.442 2.610 -0.000) 7.887 3.135 ( 8.517 -11.579 0.000) 14.374 3.269 ( -0.632 -0.390 -0.000) 0.743 3.579 ( 0.243 8.387 -0.000) 8.391 3.736 ( 2.949 12.195 -0.000) 12.547 3.899 ( -6.067 3.784 -0.000) 7.150 4.075 ( -3.180 2.566 -0.000) 4.086 4.193 ( 0.962 1.396 -0.000) 1.695 4.340 ( 3.228 -8.138 0.000) 8.754 4.666 ( -7.414 -0.649 -0.000) 7.442 4.893 ( 11.868 -4.954 0.000) 12.861 5.466 ( -5.618 -0.416 -0.000) 5.634 5.567 ( -10.899 -1.091 -0.000) 10.953 5.936 ( 3.868 -0.006 0.000) 3.868 6.237 ( -0.721 0.405 -0.000) 0.827 6.446 ( 6.926 -0.677 0.000) 6.960 7.307 ( 0.776 1.647 -0.000) 1.820 7.789 ( 0.603 -0.068 0.000) 0.607 8.088 ( -2.046 0.060 -0.000) 2.047 8.889 ( -3.970 -0.833 -0.000) 4.056 9.218 ( 13.000 0.289 0.000) 13.004 9.239 ( 5.162 -0.308 0.000) 5.171 9.526 ( -4.351 0.122 -0.000) 4.353 9.758 ( -0.086 0.032 -0.000) 0.092 9.871 ( -11.108 -0.205 -0.000) 11.110 10.007 ( 6.104 0.105 0.000) 6.105 10.453 ( -2.651 0.252 -0.000) 2.663 10.987 ( 10.818 -7.002 0.000) 12.886 11.753 ( -9.022 -0.350 -0.000) 9.029 12.056 ( 0.094 0.303 -0.000) 0.317 12.411 ( -3.834 3.055 -0.000) 4.903======================= Grid point 66 (53/82) =======================q-point: ( 0.17 -0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 66Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.601 ( 0.000 25.415 -0.000) 25.415 0.621 ( 0.000 26.170 -0.000) 26.170 0.994 ( 0.000 42.501 -0.000) 42.501 3.103 ( -0.000 -3.761 0.000) 3.761 3.106 ( -0.000 -8.850 0.000) 8.850 3.173 ( -0.000 -11.875 0.000) 11.875 3.188 ( -0.000 -4.839 0.000) 4.839 3.292 ( 0.000 3.719 -0.000) 3.719 3.433 ( 0.000 3.187 -0.000) 3.187 3.981 ( 0.000 6.333 -0.000) 6.333 3.986 ( -0.000 -5.456 0.000) 5.456 4.043 ( 0.000 3.174 -0.000) 3.174 4.140 ( 0.000 4.586 -0.000) 4.586 4.363 ( 0.000 4.510 -0.000) 4.510 5.159 ( -0.000 -2.715 0.000) 2.715 5.403 ( -0.000 -12.608 0.000) 12.608 5.694 ( -0.000 -0.096 0.000) 0.096 5.834 ( -0.000 -1.503 0.000) 1.503 5.884 ( -0.000 -4.146 0.000) 4.146 5.905 ( -0.000 -0.883 0.000) 0.883 6.348 ( 0.000 5.150 -0.000) 5.150 7.113 ( -0.000 -1.093 0.000) 1.093 7.737 ( -0.000 -0.017 0.000) 0.017 8.355 ( -0.000 -0.027 0.000) 0.027 8.497 ( 0.000 0.473 -0.000) 0.473 9.084 ( -0.000 -0.408 0.000) 0.408 9.228 ( 0.000 1.002 -0.000) 1.002 9.575 ( 0.000 0.105 -0.000) 0.105 9.710 ( 0.000 0.228 -0.000) 0.228 9.749 ( -0.000 -0.093 0.000) 0.093 9.812 ( -0.000 -0.363 0.000) 0.363 10.272 ( -0.000 -0.149 0.000) 0.149 10.526 ( -0.000 -0.155 0.000) 0.155 11.980 ( 0.000 2.858 -0.000) 2.858 12.135 ( 0.000 2.381 -0.000) 2.381 12.761 ( -0.000 -0.040 0.000) 0.040======================= Grid point 69 (54/82) =======================q-point: (-0.21 -0.17 0.54)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.729 ( 17.153 -9.944 -15.774) 25.336 2.777 ( 6.477 1.203 -8.984) 11.140 2.893 ( -0.102 -1.327 -0.766) 1.536 2.940 ( 1.114 -2.735 -0.085) 2.955 2.997 ( 4.250 0.356 2.114) 4.760 3.121 ( 0.058 2.526 -3.588) 4.389 3.236 ( -2.509 -1.096 -1.562) 3.152 3.301 ( 1.912 -0.640 4.261) 4.714 3.372 ( -5.750 4.749 0.144) 7.459 3.634 ( 0.895 7.351 7.898) 10.826 3.704 ( -9.380 3.693 -0.232) 10.084 3.951 ( 4.823 5.067 -5.696) 9.021 4.468 ( 5.098 0.632 -6.147) 8.010 4.630 ( 2.247 -5.948 -0.664) 6.393 4.837 ( -3.233 -1.880 -8.360) 9.158 4.930 ( -2.150 -1.513 -5.775) 6.345 5.054 ( -1.358 0.537 8.188) 8.318 5.166 ( -2.471 1.840 4.811) 5.713 5.351 ( -8.799 -1.010 6.093) 10.750 5.957 ( -2.892 -1.120 26.846) 27.024 6.837 ( 1.468 -0.450 -7.950) 8.097 6.936 ( 4.882 -0.326 -3.111) 5.798 8.464 ( 7.803 -0.432 -16.474) 18.234 8.826 ( 6.649 0.157 -4.567) 8.068 9.092 ( -4.874 -0.461 -5.101) 7.070 9.139 ( 7.784 0.111 -1.545) 7.936 9.397 ( 11.165 0.039 -3.705) 11.764 9.734 ( -2.762 0.575 8.615) 9.066 9.829 ( -5.030 -0.175 -5.192) 7.231 9.958 ( 3.114 0.206 2.192) 3.814 10.077 ( -6.987 0.336 5.137) 8.679 10.104 ( 2.264 -0.254 1.970) 3.012 11.141 ( -10.500 -3.508 -11.194) 15.743 11.667 ( -4.156 3.301 2.991) 6.092 11.733 ( -1.645 0.519 13.643) 13.752 11.834 ( -3.330 -1.050 5.348) 6.387======================= Grid point 70 (55/82) =======================q-point: ( 0.67 -0.17 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.874 ( -2.112 0.556 -1.267) 2.524 2.874 ( 2.112 0.556 1.267) 2.524 2.935 ( 0.689 -0.753 -1.653) 1.943 2.935 ( -0.689 -0.753 1.653) 1.943 3.178 ( 0.392 -0.097 -7.242) 7.254 3.178 ( -0.392 -0.097 7.242) 7.254 3.266 ( -1.553 0.510 -2.730) 3.182 3.266 ( 1.553 0.510 2.730) 3.182 3.499 ( -5.251 5.011 -13.312) 15.163 3.499 ( 5.251 5.011 13.312) 15.163 3.760 ( 9.749 -5.759 -10.658) 15.550 3.760 ( -9.749 -5.759 10.658) 15.550 4.627 ( 0.849 -1.177 -5.433) 5.624 4.627 ( -0.849 -1.177 5.433) 5.624 4.943 ( -2.181 1.851 -1.521) 3.240 4.943 ( 2.181 1.851 1.521) 3.240 5.040 ( 2.198 0.840 -2.847) 3.694 5.040 ( -2.198 0.840 2.847) 3.694 5.396 ( 1.771 -0.853 -19.741) 19.838 5.396 ( -1.771 -0.853 19.741) 19.838 6.979 ( 0.064 0.054 -3.236) 3.237 6.979 ( -0.064 0.054 3.236) 3.237 8.982 ( -0.425 0.038 -18.028) 18.033 8.982 ( 0.425 0.038 18.028) 18.033 9.011 ( -0.445 -0.074 -2.035) 2.085 9.011 ( 0.445 -0.074 2.035) 2.085 9.726 ( -1.341 0.089 0.402) 1.403 9.726 ( 1.341 0.089 -0.402) 1.403 9.773 ( -1.929 -0.035 -9.114) 9.316 9.773 ( 1.929 -0.035 9.114) 9.316 10.022 ( 0.293 0.004 -4.471) 4.480 10.022 ( -0.293 0.004 4.471) 4.480 11.336 ( -1.744 -0.010 -18.471) 18.554 11.336 ( 1.744 -0.010 18.471) 18.554 11.691 ( 1.312 -0.046 -3.553) 3.788 11.691 ( -1.312 -0.046 3.553) 3.788======================= Grid point 75 (56/82) =======================q-point: (-0.19 -0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.866 ( -0.000 0.000 -32.369) 32.369 2.022 ( -0.000 0.000 -24.462) 24.462 2.900 ( 0.000 -0.000 6.515) 6.515 2.948 ( 0.000 -0.000 4.478) 4.478 3.009 ( 0.000 -0.000 17.528) 17.528 3.115 ( 0.000 -0.000 3.230) 3.230 3.236 ( -0.000 0.000 -18.449) 18.449 3.384 ( -0.000 0.000 -5.084) 5.084 3.534 ( -0.000 0.000 -13.275) 13.275 3.761 ( 0.000 -0.000 14.312) 14.312 3.784 ( -0.000 0.000 -5.861) 5.861 3.814 ( -0.000 0.000 -8.256) 8.256 4.310 ( 0.000 -0.000 2.529) 2.529 4.558 ( 0.000 -0.000 0.547) 0.547 4.775 ( 0.000 -0.000 8.019) 8.019 4.926 ( 0.000 -0.000 10.304) 10.304 5.037 ( -0.000 0.000 -17.920) 17.920 5.632 ( -0.000 0.000 -9.315) 9.315 6.004 ( 0.000 -0.000 7.844) 7.844 6.137 ( 0.000 -0.000 28.040) 28.040 6.495 ( -0.000 0.000 -8.209) 8.209 6.693 ( -0.000 0.000 -0.781) 0.781 8.242 ( -0.000 0.000 -10.223) 10.223 8.498 ( 0.000 -0.000 1.843) 1.843 8.650 ( -0.000 0.000 -7.224) 7.224 8.928 ( 0.000 -0.000 5.716) 5.716 9.398 ( -0.000 0.000 -8.316) 8.316 9.576 ( -0.000 0.000 -1.940) 1.940 9.681 ( 0.000 -0.000 2.209) 2.209 9.955 ( 0.000 -0.000 15.001) 15.001 10.058 ( -0.000 0.000 -7.866) 7.866 10.292 ( 0.000 -0.000 2.896) 2.896 11.820 ( 0.000 -0.000 7.862) 7.862 11.879 ( 0.000 -0.000 9.085) 9.085 11.957 ( -0.000 0.000 -3.589) 3.589 12.108 ( -0.000 0.000 -1.241) 1.241======================= Grid point 76 (57/82) =======================q-point: (-0.31 -0.19 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.483 ( 5.701 -0.000 5.261) 7.757 2.592 ( 10.463 0.000 -21.306) 23.737 2.621 ( 2.905 -0.000 1.171) 3.132 2.764 ( 1.354 -0.000 7.295) 7.420 2.925 ( 1.698 0.000 -2.957) 3.410 3.035 ( 0.770 -0.000 5.921) 5.971 3.235 ( -6.689 -0.000 12.840) 14.478 3.269 ( -2.246 0.000 0.064) 2.247 3.669 ( 8.913 -0.000 1.766) 9.086 3.847 ( -9.916 0.000 -6.010) 11.595 3.910 ( -5.364 0.000 -12.516) 13.617 3.987 ( 0.689 0.000 -11.201) 11.222 4.304 ( 5.822 -0.000 1.544) 6.024 4.603 ( 1.094 -0.000 0.930) 1.436 4.745 ( 2.791 -0.000 -0.736) 2.886 4.765 ( 2.365 -0.000 3.446) 4.180 5.436 ( -3.082 0.000 -20.401) 20.633 5.445 ( 0.779 -0.000 30.416) 30.426 5.712 ( -11.166 0.000 5.086) 12.270 5.748 ( -11.687 0.000 -7.345) 13.804 6.703 ( 6.417 -0.000 -2.175) 6.776 6.709 ( 5.894 -0.000 3.919) 7.078 8.432 ( 2.288 -0.000 7.176) 7.532 8.435 ( 2.995 0.000 -6.817) 7.446 8.888 ( 8.131 0.000 -6.881) 10.652 8.888 ( 7.956 -0.000 7.108) 10.669 9.578 ( -2.320 0.000 -11.820) 12.046 9.592 ( -3.274 -0.000 11.298) 11.763 9.707 ( 5.490 0.000 -3.959) 6.768 9.713 ( 4.556 -0.000 4.026) 6.080 10.187 ( -0.953 -0.000 5.662) 5.742 10.205 ( -0.809 0.000 -5.803) 5.859 11.574 ( -5.376 -0.000 11.870) 13.030 11.737 ( -1.932 -0.000 1.659) 2.546 11.982 ( -8.999 0.000 -8.225) 12.192 12.069 ( -5.559 0.000 -1.964) 5.895======================= Grid point 77 (58/82) =======================q-point: ( 0.56 -0.19 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.217 ( 8.149 -0.000 16.398) 18.311 2.653 ( 3.530 -0.000 7.963) 8.710 2.849 ( 8.207 -0.000 13.740) 16.004 2.861 ( 0.155 -0.000 3.214) 3.218 2.879 ( 1.630 -0.000 0.432) 1.686 2.978 ( 4.856 -0.000 0.177) 4.860 3.272 ( -1.121 0.000 -4.862) 4.990 3.288 ( 3.883 0.000 -7.514) 8.458 3.770 ( -2.724 0.000 -6.679) 7.213 3.873 ( 0.861 0.000 -8.463) 8.506 3.952 ( -11.237 0.000 -7.396) 13.453 4.045 ( -0.798 -0.000 3.790) 3.873 4.430 ( 8.047 -0.000 2.581) 8.451 4.489 ( -2.660 -0.000 4.019) 4.819 4.829 ( 2.432 -0.000 15.026) 15.221 4.833 ( -2.312 0.000 -4.755) 5.287 4.969 ( 7.865 -0.000 5.835) 9.793 5.236 ( -8.509 -0.000 5.127) 9.934 5.629 ( -15.909 0.000 -8.206) 17.901 5.972 ( -3.950 0.000 -28.060) 28.337 6.761 ( 3.350 -0.000 6.700) 7.491 6.780 ( 8.373 -0.000 4.337) 9.429 8.304 ( 5.241 -0.000 12.657) 13.699 8.675 ( 8.433 -0.000 -2.637) 8.835 8.907 ( 10.012 -0.000 7.692) 12.626 9.174 ( 9.980 -0.000 0.378) 9.987 9.253 ( -6.954 -0.000 8.257) 10.795 9.773 ( 1.639 0.000 -6.688) 6.885 9.814 ( 5.478 -0.000 0.553) 5.506 9.921 ( 0.971 0.000 -9.110) 9.162 10.059 ( 0.090 -0.000 3.713) 3.714 10.224 ( -4.952 0.000 -2.170) 5.406 11.121 ( -8.002 -0.000 16.311) 18.168 11.752 ( -0.483 0.000 -5.332) 5.354 11.921 ( -9.575 0.000 -2.438) 9.880 12.036 ( -9.042 0.000 -12.201) 15.187======================= Grid point 79 (59/82) =======================q-point: ( 0.44 -0.19 0.56)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.222 ( 16.483 -0.000 7.674) 18.182 2.597 ( 7.844 -0.000 7.431) 10.805 2.834 ( 5.361 -0.000 0.003) 5.361 2.863 ( 2.104 -0.000 1.390) 2.521 2.867 ( 9.555 -0.000 10.292) 14.043 3.023 ( 1.362 -0.000 3.189) 3.468 3.250 ( -5.246 0.000 0.488) 5.269 3.329 ( -4.408 0.000 2.126) 4.894 3.745 ( -10.639 0.000 0.561) 10.654 3.860 ( -3.884 0.000 -2.515) 4.627 3.873 ( -12.581 0.000 -3.960) 13.189 4.034 ( -0.740 0.000 -3.406) 3.486 4.312 ( 1.188 -0.000 11.387) 11.449 4.503 ( 10.333 -0.000 8.567) 13.423 4.722 ( 5.903 -0.000 -2.513) 6.416 4.737 ( -3.022 -0.000 3.666) 4.751 5.176 ( 3.401 0.000 -8.266) 8.938 5.338 ( 1.406 0.000 -16.903) 16.962 5.464 ( -12.168 0.000 -4.912) 13.122 6.490 ( -0.849 0.000 -26.642) 26.655 6.589 ( 0.623 -0.000 12.520) 12.535 6.812 ( 5.246 -0.000 7.138) 8.859 8.118 ( 3.827 -0.000 14.555) 15.050 8.637 ( 1.790 -0.000 14.002) 14.116 8.971 ( -4.147 -0.000 4.984) 6.484 9.158 ( 15.160 -0.000 -2.565) 15.375 9.323 ( 7.427 -0.000 3.432) 8.181 9.701 ( -6.334 -0.000 5.969) 8.703 9.842 ( -6.644 0.000 -1.483) 6.808 10.018 ( 0.324 0.000 -1.286) 1.326 10.051 ( 1.434 -0.000 7.344) 7.483 10.241 ( -2.558 0.000 -8.835) 9.198 10.829 ( 3.976 -0.000 1.779) 4.356 11.740 ( -8.890 0.000 -0.184) 8.892 11.895 ( 0.818 0.000 -6.850) 6.899 12.165 ( -5.462 0.000 -13.031) 14.130======================= Grid point 81 (60/82) =======================q-point: ( 0.31 -0.19 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.471 ( 3.269 -0.000 4.114) 5.255 2.476 ( -10.852 -0.000 10.045) 14.787 2.745 ( 8.256 -0.000 4.337) 9.325 2.759 ( -5.123 -0.000 6.993) 8.668 2.917 ( 3.219 -0.000 -0.920) 3.348 3.093 ( 1.231 -0.000 5.511) 5.647 3.153 ( 12.610 -0.000 -4.884) 13.523 3.251 ( 2.067 0.000 -3.084) 3.713 3.699 ( -4.721 0.000 -4.416) 6.464 3.739 ( -8.744 0.000 -4.925) 10.036 3.740 ( -3.975 -0.000 3.865) 5.544 3.846 ( -16.799 0.000 5.619) 17.714 4.179 ( -2.656 0.000 0.221) 2.665 4.539 ( 8.843 -0.000 5.895) 10.627 4.637 ( 0.078 -0.000 3.572) 3.573 5.012 ( 5.925 0.000 -9.831) 11.478 5.349 ( -0.070 0.000 -4.483) 4.484 5.415 ( 3.211 -0.000 -0.446) 3.242 5.752 ( 0.572 0.000 -17.507) 17.517 6.347 ( 0.468 -0.000 10.175) 10.185 6.673 ( 0.390 -0.000 10.743) 10.750 7.010 ( -1.022 0.000 -22.991) 23.014 7.895 ( 0.214 -0.000 9.412) 9.415 8.300 ( -0.861 -0.000 17.031) 17.053 8.870 ( 0.660 -0.000 1.822) 1.938 9.341 ( 0.512 -0.000 3.947) 3.980 9.412 ( -0.271 0.000 -0.477) 0.549 9.505 ( 0.096 -0.000 3.453) 3.454 9.698 ( 0.172 0.000 -0.527) 0.555 9.854 ( 0.049 -0.000 8.814) 8.814 10.074 ( -0.208 0.000 -0.975) 0.996 10.361 ( -0.385 0.000 -5.249) 5.263 11.039 ( 6.246 0.000 -5.244) 8.155 11.640 ( -0.001 0.000 -0.491) 0.491 12.033 ( 1.073 0.000 -4.425) 4.553 12.292 ( -3.455 0.000 -7.271) 8.050======================= Grid point 82 (61/82) =======================q-point: ( 0.19 -0.19 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.874 ( -32.010 0.000 -0.000) 32.010 1.974 ( -23.244 0.000 -0.000) 23.244 2.893 ( 8.001 -0.000 0.000) 8.001 3.015 ( 3.235 -0.000 0.000) 3.235 3.049 ( 6.534 -0.000 0.000) 6.534 3.094 ( 15.160 -0.000 0.000) 15.160 3.148 ( -37.190 0.000 -0.000) 37.190 3.328 ( 2.288 -0.000 0.000) 2.288 3.568 ( 12.269 -0.000 0.000) 12.269 3.600 ( -1.149 0.000 -0.000) 1.149 3.651 ( -7.557 0.000 -0.000) 7.557 3.672 ( 1.011 -0.000 0.000) 1.011 4.129 ( -3.404 0.000 -0.000) 3.404 4.587 ( 0.593 -0.000 0.000) 0.593 4.650 ( 6.292 -0.000 0.000) 6.292 5.119 ( -6.155 0.000 -0.000) 6.155 5.482 ( 6.433 -0.000 0.000) 6.433 5.595 ( 13.349 -0.000 0.000) 13.349 5.936 ( -3.850 0.000 -0.000) 3.850 6.237 ( -0.005 0.000 -0.000) 0.005 6.461 ( -6.070 0.000 -0.000) 6.070 7.253 ( -2.705 0.000 -0.000) 2.705 7.792 ( -0.514 0.000 -0.000) 0.514 8.086 ( 1.942 -0.000 0.000) 1.942 8.919 ( 5.293 -0.000 0.000) 5.293 9.211 ( -13.926 0.000 -0.000) 13.926 9.247 ( -4.092 0.000 -0.000) 4.092 9.521 ( 4.328 -0.000 0.000) 4.328 9.758 ( 0.044 -0.000 0.000) 0.044 9.879 ( 11.137 -0.000 0.000) 11.137 10.004 ( -6.139 0.000 -0.000) 6.139 10.442 ( 2.126 -0.000 0.000) 2.126 11.189 ( 2.893 -0.000 0.000) 2.893 11.764 ( 9.964 -0.000 0.000) 9.964 12.113 ( 1.818 -0.000 0.000) 1.818 12.305 ( -2.604 0.000 -0.000) 2.604======================= Grid point 85 (62/82) =======================q-point: ( 0.46 -0.21 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 113Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.667 ( 0.000 15.476 12.585) 19.947 1.919 ( 0.000 15.167 26.905) 30.885 2.469 ( -0.000 -7.745 19.750) 21.214 2.914 ( -0.000 -3.371 -2.674) 4.303 2.983 ( -0.000 -4.861 -4.726) 6.780 3.036 ( -0.000 -11.962 6.418) 13.575 3.215 ( 0.000 13.301 15.307) 20.278 3.343 ( 0.000 2.477 -4.909) 5.498 3.397 ( 0.000 0.640 -4.762) 4.805 3.783 ( 0.000 0.025 -1.878) 1.878 4.026 ( 0.000 2.711 2.303) 3.557 4.132 ( 0.000 7.071 0.326) 7.078 4.367 ( -0.000 -2.225 6.921) 7.270 4.522 ( 0.000 3.699 1.767) 4.099 4.660 ( -0.000 -5.575 -6.834) 8.819 4.943 ( 0.000 -2.429 -16.154) 16.336 5.189 ( 0.000 -0.282 -16.038) 16.040 5.340 ( -0.000 -2.944 10.509) 10.913 6.206 ( 0.000 1.861 -7.466) 7.695 6.318 ( -0.000 -0.042 9.658) 9.658 6.501 ( -0.000 -2.182 11.147) 11.358 6.627 ( 0.000 -0.814 -21.125) 21.140 8.010 ( -0.000 -0.080 11.150) 11.150 8.513 ( 0.000 0.185 -0.136) 0.230 8.513 ( -0.000 0.129 6.146) 6.147 9.012 ( 0.000 -0.381 -3.355) 3.376 9.298 ( -0.000 0.592 3.653) 3.700 9.555 ( -0.000 0.164 0.621) 0.642 9.723 ( 0.000 -0.005 -2.260) 2.260 9.909 ( -0.000 0.080 6.348) 6.348 10.235 ( 0.000 -0.307 -12.856) 12.860 10.324 ( -0.000 0.198 0.677) 0.705 11.050 ( -0.000 -18.185 29.114) 34.327 11.903 ( 0.000 -0.125 -5.505) 5.506 12.137 ( 0.000 4.206 -2.186) 4.740 12.438 ( 0.000 4.180 -11.686) 12.411======================= Grid point 86 (63/82) =======================q-point: ( 0.33 -0.21 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.464 ( 5.828 21.632 9.354) 24.278 1.579 ( 15.924 13.751 18.398) 27.950 2.170 ( 16.211 3.614 18.781) 25.072 2.891 ( 0.359 -10.088 1.403) 10.191 2.968 ( -1.390 -2.761 -1.649) 3.503 3.056 ( 0.227 -4.489 -1.487) 4.735 3.082 ( 4.763 1.392 6.860) 8.466 3.373 ( -1.843 2.954 0.288) 3.494 3.482 ( 0.295 3.628 -3.446) 5.012 3.807 ( 3.321 -8.503 3.345) 9.722 4.032 ( -2.153 7.513 -3.903) 8.736 4.111 ( -0.564 3.945 -0.480) 4.013 4.235 ( -4.073 3.486 3.255) 6.272 4.487 ( 0.093 1.899 0.323) 1.928 4.755 ( -9.212 -6.221 -5.180) 12.264 5.054 ( -8.882 -1.785 0.900) 9.104 5.362 ( 1.407 -2.598 -18.910) 19.139 5.542 ( 3.214 -0.818 -13.156) 13.568 6.079 ( -9.643 -1.025 8.512) 12.903 6.197 ( 9.577 -0.713 11.908) 15.298 6.377 ( 0.502 1.128 2.826) 3.084 6.999 ( 2.252 -0.299 -14.312) 14.491 7.823 ( 0.878 -0.155 6.943) 7.000 8.344 ( -2.754 0.331 7.501) 7.998 8.652 ( 10.537 0.247 -1.326) 10.623 9.061 ( -0.725 -0.423 -1.625) 1.829 9.173 ( -3.648 -0.151 2.881) 4.651 9.692 ( 4.547 0.041 -0.514) 4.577 9.789 ( 2.535 0.355 -1.040) 2.763 9.821 ( 2.754 -0.030 4.215) 5.035 10.239 ( -4.506 -0.040 1.840) 4.868 10.411 ( 10.500 -14.521 25.928) 31.518 10.451 ( 1.044 -1.607 -3.782) 4.240 12.000 ( -0.873 2.050 -3.917) 4.507 12.129 ( -4.674 1.584 -1.745) 5.235 12.583 ( -6.568 2.869 -8.188) 10.882======================= Grid point 87 (64/82) =======================q-point: ( 0.21 -0.21 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 113Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.608 ( 15.167 16.788 -0.000) 22.625 1.862 ( 25.023 14.078 0.000) 28.711 2.351 ( 17.916 -7.999 0.000) 19.620 2.951 ( -3.237 -3.818 0.000) 5.005 2.994 ( 5.393 -12.803 0.000) 13.892 3.052 ( -1.723 -3.963 0.000) 4.321 3.080 ( 5.838 6.373 -0.000) 8.643 3.304 ( -2.818 1.782 -0.000) 3.334 3.507 ( -0.126 7.215 -0.000) 7.216 3.804 ( -1.884 3.020 -0.000) 3.560 4.010 ( -4.562 3.824 -0.000) 5.953 4.090 ( -1.102 5.483 -0.000) 5.593 4.163 ( 1.727 2.457 -0.000) 3.003 4.408 ( -8.019 -5.050 -0.000) 9.477 4.690 ( 4.167 -4.629 0.000) 6.228 4.865 ( -9.820 -3.163 -0.000) 10.317 5.608 ( -7.455 -0.894 -0.000) 7.509 5.738 ( -4.963 -2.575 -0.000) 5.591 5.835 ( 5.465 -0.036 0.000) 5.465 6.247 ( 9.966 -0.675 0.000) 9.989 6.287 ( -2.383 1.127 -0.000) 2.636 7.261 ( 3.754 1.458 0.000) 4.027 7.771 ( 1.111 -0.085 0.000) 1.114 8.150 ( -4.047 0.108 -0.000) 4.049 8.930 ( 13.879 0.289 0.000) 13.882 8.998 ( -6.250 -1.443 -0.000) 6.414 9.152 ( 3.692 -0.365 0.000) 3.710 9.614 ( -4.002 0.114 -0.000) 4.004 9.759 ( 0.041 0.036 -0.000) 0.054 9.884 ( 5.212 0.266 0.000) 5.219 10.080 ( -8.784 -0.186 -0.000) 8.786 10.499 ( -1.523 0.295 -0.000) 1.551 10.653 ( 22.441 -12.166 0.000) 25.526 11.955 ( -8.670 1.463 -0.000) 8.792 12.068 ( -1.757 -0.387 -0.000) 1.799 12.519 ( -6.788 3.638 -0.000) 7.701======================= Grid point 101 (65/82) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.412 ( -0.000 0.000 -5.765) 5.765 2.478 ( -0.000 0.000 -24.661) 24.661 2.605 ( 0.000 -0.000 11.690) 11.690 2.752 ( 0.000 -0.000 7.708) 7.708 2.909 ( -0.000 0.000 -1.732) 1.732 3.025 ( 0.000 -0.000 4.727) 4.727 3.294 ( 0.000 -0.000 0.280) 0.280 3.366 ( 0.000 -0.000 22.944) 22.944 3.508 ( -0.000 0.000 -6.608) 6.608 3.959 ( -0.000 0.000 -7.636) 7.636 3.970 ( -0.000 0.000 -6.724) 6.724 3.987 ( -0.000 0.000 -17.465) 17.465 4.237 ( 0.000 -0.000 3.479) 3.479 4.556 ( -0.000 0.000 -0.782) 0.782 4.716 ( -0.000 0.000 -2.756) 2.756 4.763 ( 0.000 -0.000 5.781) 5.781 5.436 ( 0.000 -0.000 32.290) 32.290 5.470 ( -0.000 0.000 -21.833) 21.833 5.840 ( 0.000 -0.000 5.853) 5.853 5.882 ( -0.000 0.000 -7.759) 7.759 6.623 ( -0.000 0.000 -3.780) 3.780 6.637 ( 0.000 -0.000 5.499) 5.499 8.410 ( -0.000 0.000 -5.868) 5.868 8.417 ( 0.000 -0.000 6.272) 6.272 8.795 ( -0.000 0.000 -6.667) 6.667 8.797 ( 0.000 -0.000 6.848) 6.848 9.622 ( -0.000 0.000 -2.437) 2.437 9.626 ( -0.000 0.000 -13.556) 13.556 9.634 ( 0.000 -0.000 2.339) 2.339 9.656 ( 0.000 -0.000 13.299) 13.299 10.195 ( 0.000 -0.000 6.311) 6.311 10.211 ( -0.000 0.000 -6.419) 6.419 11.634 ( 0.000 -0.000 10.733) 10.733 11.758 ( 0.000 -0.000 2.311) 2.311 12.074 ( -0.000 0.000 -7.792) 7.792 12.133 ( -0.000 0.000 -1.220) 1.220======================= Grid point 102 (66/82) =======================q-point: ( 0.63 -0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.119 ( 2.007 -0.000 16.570) 16.691 2.601 ( 1.797 -0.000 8.611) 8.797 2.715 ( 4.462 -0.000 15.776) 16.395 2.815 ( 3.943 0.000 -8.059) 8.972 2.867 ( -0.809 -0.000 5.885) 5.941 2.925 ( 0.386 -0.000 4.628) 4.644 3.192 ( 3.849 0.000 -13.651) 14.183 3.304 ( -1.587 0.000 -3.445) 3.793 3.718 ( 6.517 -0.000 -3.413) 7.357 3.967 ( -8.405 0.000 -5.778) 10.200 3.968 ( 6.274 -0.000 10.102) 11.892 4.137 ( -6.163 0.000 -7.060) 9.371 4.332 ( 1.532 0.000 -4.950) 5.182 4.569 ( -3.488 -0.000 2.793) 4.469 4.762 ( 3.918 -0.000 7.919) 8.836 4.806 ( 6.293 -0.000 16.383) 17.550 4.869 ( -1.073 0.000 -10.467) 10.522 5.428 ( -8.796 -0.000 9.770) 13.146 5.925 ( -11.741 0.000 -8.457) 14.470 6.062 ( -4.418 0.000 -26.261) 26.630 6.600 ( 8.375 -0.000 6.030) 10.320 6.683 ( 3.995 -0.000 4.343) 5.901 8.244 ( 0.926 -0.000 10.818) 10.858 8.536 ( 4.634 0.000 -3.138) 5.597 8.729 ( 6.842 -0.000 7.941) 10.482 8.997 ( 6.939 -0.000 -3.479) 7.763 9.371 ( -4.610 -0.000 8.724) 9.867 9.672 ( 6.798 -0.000 0.808) 6.846 9.710 ( 3.260 0.000 -2.721) 4.247 9.925 ( -0.643 0.000 -14.610) 14.624 10.057 ( 0.372 -0.000 6.648) 6.659 10.291 ( -1.778 0.000 -2.447) 3.025 11.277 ( -6.145 -0.000 17.892) 18.917 11.770 ( -0.961 0.000 -4.439) 4.541 12.092 ( -6.382 0.000 -1.935) 6.669 12.200 ( -6.219 0.000 -10.765) 12.433======================= Grid point 104 (67/82) =======================q-point: ( 0.50 -0.25 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.970 ( 7.424 -0.000 6.897) 10.133 2.412 ( 10.925 -0.000 15.561) 19.013 2.539 ( 11.593 -0.000 11.957) 16.654 2.825 ( 1.434 -0.000 2.998) 3.323 2.873 ( -0.795 0.000 -0.914) 1.211 2.992 ( 1.759 -0.000 -0.542) 1.840 3.350 ( -3.554 0.000 -0.266) 3.564 3.371 ( -0.812 0.000 -2.950) 3.059 3.831 ( 5.526 -0.000 2.373) 6.014 3.859 ( 2.754 -0.000 8.992) 9.404 4.052 ( -0.703 0.000 -6.504) 6.542 4.099 ( -7.765 0.000 -3.322) 8.446 4.310 ( -1.472 -0.000 10.722) 10.823 4.364 ( -0.515 -0.000 2.926) 2.971 4.584 ( 5.550 -0.000 1.554) 5.764 4.864 ( -9.203 0.000 2.352) 9.499 5.088 ( 4.908 0.000 -10.662) 11.737 5.312 ( 1.020 0.000 -12.180) 12.223 5.779 ( -16.301 0.000 -5.844) 17.317 6.491 ( 1.851 0.000 -16.424) 16.528 6.574 ( 1.191 -0.000 10.804) 10.869 6.689 ( 5.538 -0.000 -0.906) 5.612 8.044 ( 2.822 -0.000 11.764) 12.097 8.580 ( 3.456 -0.000 10.902) 11.437 8.856 ( 13.535 -0.000 -2.021) 13.686 9.052 ( -2.356 -0.000 5.610) 6.085 9.210 ( 2.560 -0.000 1.278) 2.862 9.774 ( 0.177 -0.000 3.572) 3.577 9.837 ( 4.082 -0.000 -1.655) 4.405 9.990 ( 4.255 -0.000 3.835) 5.728 10.105 ( -6.020 0.000 -4.473) 7.500 10.290 ( -1.972 0.000 -6.027) 6.342 10.785 ( -0.013 -0.000 15.199) 15.199 11.887 ( -0.078 0.000 -7.081) 7.081 11.949 ( -10.359 0.000 -0.960) 10.403 12.294 ( -6.909 0.000 -11.617) 13.517======================= Grid point 106 (68/82) =======================q-point: ( 0.38 -0.25 0.62)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.136 ( 16.603 -0.000 1.270) 16.651 2.479 ( 10.073 -0.000 3.720) 10.738 2.605 ( 11.672 -0.000 12.145) 16.844 2.850 ( 3.126 -0.000 -0.326) 3.143 2.886 ( 5.686 0.000 -3.872) 6.879 2.962 ( -3.648 -0.000 2.478) 4.410 3.195 ( -9.750 -0.000 8.227) 12.757 3.264 ( -2.875 0.000 -0.845) 2.997 3.803 ( 0.287 -0.000 6.359) 6.366 3.815 ( -4.834 0.000 -5.795) 7.547 3.941 ( -11.076 0.000 -1.813) 11.223 4.051 ( -5.119 0.000 0.139) 5.121 4.206 ( -0.160 -0.000 0.349) 0.384 4.321 ( 10.580 -0.000 7.867) 13.185 4.675 ( -4.300 0.000 2.182) 4.822 4.801 ( 11.550 -0.000 -3.689) 12.125 5.356 ( 0.187 0.000 -8.189) 8.191 5.542 ( -13.224 0.000 -2.175) 13.401 5.707 ( 3.598 0.000 -17.264) 17.635 6.348 ( -0.593 -0.000 9.530) 9.549 6.596 ( 6.886 -0.000 10.657) 12.688 7.035 ( -1.126 0.000 -22.661) 22.689 7.877 ( 1.396 -0.000 8.384) 8.500 8.314 ( -0.432 -0.000 16.280) 16.286 8.898 ( -3.160 -0.000 2.084) 3.785 9.204 ( 14.432 -0.000 -1.715) 14.534 9.261 ( 5.067 -0.000 2.424) 5.617 9.585 ( -5.480 -0.000 4.890) 7.344 9.857 ( -0.287 -0.000 8.830) 8.835 9.861 ( -9.050 0.000 -0.640) 9.073 10.020 ( 3.197 -0.000 0.706) 3.274 10.397 ( -2.421 0.000 -5.567) 6.070 10.861 ( 11.541 -0.000 -2.869) 11.893 11.743 ( -9.210 0.000 -0.109) 9.210 12.017 ( 0.434 0.000 -4.574) 4.594 12.375 ( -4.760 0.000 -7.125) 8.569======================= Grid point 108 (69/82) =======================q-point: ( 0.25 -0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.356 ( -13.497 0.000 -0.000) 13.497 2.419 ( -9.237 0.000 -0.000) 9.237 2.696 ( 6.487 -0.000 0.000) 6.487 2.697 ( 10.624 -0.000 0.000) 10.624 2.944 ( 3.643 -0.000 0.000) 3.643 3.013 ( 0.279 -0.000 0.000) 0.279 3.259 ( 17.406 -0.000 0.000) 17.406 3.266 ( 1.872 -0.000 0.000) 1.872 3.654 ( -6.890 0.000 -0.000) 6.890 3.740 ( -6.463 0.000 -0.000) 6.463 3.795 ( -19.362 0.000 -0.000) 19.362 3.804 ( -7.289 0.000 -0.000) 7.289 4.189 ( -2.124 0.000 -0.000) 2.124 4.473 ( 10.378 -0.000 0.000) 10.378 4.596 ( -0.654 0.000 -0.000) 0.654 5.137 ( 10.289 -0.000 0.000) 10.289 5.392 ( -1.071 0.000 -0.000) 1.071 5.407 ( 0.492 -0.000 0.000) 0.492 5.977 ( -0.007 0.000 -0.000) 0.007 6.236 ( 0.057 -0.000 0.000) 0.057 6.519 ( 0.605 -0.000 0.000) 0.605 7.305 ( -2.161 0.000 -0.000) 2.161 7.796 ( 0.095 -0.000 0.000) 0.095 8.066 ( -0.073 0.000 -0.000) 0.073 8.852 ( 1.024 -0.000 0.000) 1.024 9.298 ( 0.483 -0.000 0.000) 0.483 9.415 ( -0.665 0.000 -0.000) 0.665 9.466 ( -0.307 0.000 -0.000) 0.307 9.704 ( 0.612 -0.000 0.000) 0.612 9.757 ( -0.034 0.000 -0.000) 0.034 10.083 ( -0.178 0.000 -0.000) 0.178 10.415 ( -0.332 0.000 -0.000) 0.332 11.097 ( 6.556 -0.000 0.000) 6.556 11.646 ( 0.557 -0.000 0.000) 0.557 12.082 ( 1.143 -0.000 0.000) 1.143 12.368 ( -3.496 0.000 -0.000) 3.496======================= Grid point 112 (70/82) =======================q-point: ( 0.40 -0.27 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( 0.000 16.601 21.727) 27.343 1.419 ( 0.000 20.870 17.129) 26.999 1.979 ( 0.000 14.703 16.880) 22.386 2.904 ( -0.000 -10.256 3.191) 10.741 2.992 ( -0.000 -4.118 -1.674) 4.446 3.003 ( -0.000 -4.472 8.258) 9.391 3.055 ( -0.000 -3.345 -2.004) 3.900 3.390 ( 0.000 3.796 -0.340) 3.811 3.483 ( 0.000 2.556 -3.278) 4.157 3.773 ( -0.000 -10.348 0.126) 10.349 4.045 ( 0.000 6.264 -4.163) 7.521 4.124 ( 0.000 4.441 0.525) 4.472 4.283 ( 0.000 1.795 2.523) 3.096 4.485 ( 0.000 3.655 1.507) 3.954 4.887 ( 0.000 -4.103 -14.081) 14.666 5.151 ( -0.000 -3.316 6.233) 7.060 5.344 ( 0.000 -2.830 -20.811) 21.002 5.510 ( 0.000 -0.764 -13.875) 13.896 6.083 ( -0.000 -0.558 12.576) 12.588 6.197 ( -0.000 -2.742 17.855) 18.064 6.358 ( 0.000 3.269 -6.841) 7.582 6.967 ( 0.000 -0.959 -11.471) 11.511 7.814 ( -0.000 -0.077 7.207) 7.207 8.403 ( -0.000 -0.022 4.212) 4.212 8.512 ( 0.000 0.442 0.230) 0.498 9.060 ( 0.000 -0.441 -1.387) 1.455 9.255 ( 0.000 0.711 0.783) 1.058 9.561 ( 0.000 0.107 -0.978) 0.984 9.765 ( 0.000 0.400 -1.641) 1.689 9.797 ( -0.000 0.034 4.369) 4.370 10.272 ( -0.000 -6.786 20.661) 21.747 10.314 ( -0.000 -8.495 22.469) 24.022 10.446 ( 0.000 -0.217 -7.236) 7.239 12.008 ( 0.000 1.984 -4.040) 4.501 12.177 ( 0.000 2.921 -1.537) 3.301 12.660 ( 0.000 1.722 -8.925) 9.089======================= Grid point 113 (71/82) =======================q-point: ( 0.27 -0.27 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( 13.366 21.085 -0.000) 24.964 1.361 ( 21.465 16.223 0.000) 26.906 1.978 ( 13.138 15.385 -0.000) 20.231 2.911 ( 2.726 -12.377 0.000) 12.674 2.952 ( 6.180 -3.425 0.000) 7.065 2.999 ( -1.516 -3.464 0.000) 3.781 3.073 ( -0.442 -4.117 0.000) 4.141 3.365 ( -2.344 2.806 -0.000) 3.656 3.524 ( -0.121 4.260 -0.000) 4.261 3.781 ( 0.462 -8.835 0.000) 8.847 4.082 ( -2.394 3.845 -0.000) 4.529 4.131 ( 1.224 2.957 -0.000) 3.201 4.184 ( -5.650 7.125 -0.000) 9.093 4.483 ( 0.850 2.678 -0.000) 2.809 4.803 ( -14.407 -7.071 -0.000) 16.048 5.076 ( -8.688 -3.425 -0.000) 9.339 5.732 ( 2.594 -0.173 0.000) 2.600 5.744 ( -3.754 -1.253 -0.000) 3.957 5.782 ( -0.188 -3.807 0.000) 3.811 6.009 ( 10.803 -1.282 0.000) 10.879 6.383 ( -5.122 3.238 -0.000) 6.059 7.161 ( 5.433 -0.420 0.000) 5.449 7.748 ( 1.018 -0.046 0.000) 1.019 8.253 ( -5.947 0.111 -0.000) 5.948 8.667 ( 11.449 0.332 0.000) 11.454 9.093 ( 1.958 -0.410 0.000) 2.001 9.131 ( -6.669 -0.758 -0.000) 6.712 9.683 ( -2.655 0.136 -0.000) 2.658 9.755 ( 0.411 0.005 0.000) 0.412 9.801 ( 3.446 0.717 0.000) 3.519 10.071 ( 31.491 -10.238 0.000) 33.113 10.220 ( -4.698 -0.161 -0.000) 4.700 10.519 ( -0.381 -0.021 -0.000) 0.381 12.041 ( -1.213 2.970 -0.000) 3.208 12.149 ( -4.311 0.851 -0.000) 4.394 12.674 ( -7.326 1.660 -0.000) 7.511======================= Grid point 128 (72/82) =======================q-point: ( 0.69 -0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.104 ( 0.000 -0.000 16.222) 16.222 2.581 ( 0.000 -0.000 9.520) 9.520 2.670 ( 0.000 -0.000 13.619) 13.619 2.768 ( -0.000 0.000 -10.100) 10.100 2.880 ( 0.000 -0.000 8.280) 8.280 2.927 ( 0.000 -0.000 4.806) 4.806 3.155 ( -0.000 0.000 -13.430) 13.430 3.322 ( -0.000 0.000 -3.044) 3.044 3.631 ( -0.000 0.000 -4.313) 4.313 3.887 ( 0.000 -0.000 13.438) 13.438 4.079 ( -0.000 0.000 -3.383) 3.383 4.198 ( -0.000 0.000 -4.443) 4.443 4.326 ( -0.000 0.000 -10.602) 10.602 4.594 ( -0.000 0.000 -0.968) 0.968 4.702 ( -0.000 0.000 -2.475) 2.475 4.755 ( 0.000 -0.000 30.323) 30.323 4.879 ( -0.000 0.000 -12.361) 12.361 5.530 ( 0.000 -0.000 10.279) 10.279 6.058 ( -0.000 0.000 -8.506) 8.506 6.120 ( -0.000 0.000 -25.854) 25.854 6.495 ( 0.000 -0.000 7.804) 7.804 6.631 ( 0.000 -0.000 3.469) 3.469 8.240 ( 0.000 -0.000 10.506) 10.506 8.490 ( -0.000 0.000 -2.252) 2.252 8.653 ( 0.000 -0.000 7.008) 7.008 8.919 ( -0.000 0.000 -5.227) 5.227 9.429 ( 0.000 -0.000 8.527) 8.527 9.587 ( 0.000 -0.000 2.053) 2.053 9.673 ( -0.000 0.000 -2.448) 2.448 9.932 ( -0.000 0.000 -15.430) 15.430 10.051 ( 0.000 -0.000 7.200) 7.200 10.307 ( -0.000 0.000 -2.768) 2.768 11.343 ( 0.000 -0.000 18.487) 18.487 11.781 ( -0.000 0.000 -4.110) 4.110 12.160 ( -0.000 0.000 -1.383) 1.383 12.267 ( -0.000 0.000 -10.465) 10.465======================= Grid point 130 (73/82) =======================q-point: ( 0.56 -0.31 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.907 ( -0.109 -0.000 3.141) 3.142 2.206 ( 7.028 -0.000 25.950) 26.885 2.370 ( 6.317 -0.000 15.839) 17.052 2.815 ( -0.596 -0.000 4.166) 4.208 2.884 ( -0.351 0.000 -2.465) 2.490 2.950 ( 2.111 0.000 -3.779) 4.329 3.380 ( -0.025 0.000 -4.348) 4.348 3.388 ( -1.097 0.000 -3.127) 3.314 3.671 ( 11.532 -0.000 15.878) 19.624 3.701 ( 6.206 -0.000 6.078) 8.686 4.070 ( -1.643 0.000 -3.775) 4.117 4.195 ( -2.653 0.000 0.694) 2.742 4.341 ( -1.139 -0.000 8.960) 9.032 4.486 ( -7.202 0.000 -8.948) 11.487 4.545 ( -0.911 -0.000 1.471) 1.730 4.979 ( 5.253 0.000 -13.968) 14.923 5.072 ( -9.519 0.000 -3.118) 10.017 5.300 ( 0.156 0.000 -3.218) 3.221 6.079 ( -12.287 0.000 -5.908) 13.634 6.393 ( 6.263 -0.000 5.208) 8.145 6.529 ( 3.215 -0.000 9.751) 10.267 6.627 ( 1.087 0.000 -18.523) 18.555 8.011 ( 0.524 -0.000 10.981) 10.994 8.517 ( 2.127 -0.000 7.038) 7.352 8.627 ( 8.493 -0.000 -0.352) 8.501 9.036 ( 2.346 -0.000 -0.816) 2.484 9.242 ( -4.080 -0.000 4.256) 5.896 9.674 ( 8.176 -0.000 -0.849) 8.220 9.757 ( 3.112 0.000 -2.038) 3.720 9.925 ( 1.599 -0.000 5.896) 6.109 10.201 ( -3.061 0.000 -9.970) 10.430 10.318 ( -0.810 0.000 -1.766) 1.943 10.814 ( -1.942 -0.000 26.963) 27.033 11.895 ( -0.558 0.000 -7.000) 7.022 12.125 ( -6.183 0.000 -1.394) 6.338 12.428 ( -5.427 0.000 -10.693) 11.991======================= Grid point 132 (74/82) =======================q-point: ( 0.44 -0.31 0.56)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.923 ( 3.447 -0.000 -1.060) 3.606 2.138 ( 22.004 -0.000 9.156) 23.833 2.279 ( 15.480 -0.000 12.920) 20.164 2.786 ( 2.809 -0.000 0.372) 2.834 2.897 ( -2.300 0.000 -1.432) 2.709 2.998 ( -0.861 0.000 -0.129) 0.871 3.315 ( -0.953 -0.000 7.856) 7.913 3.343 ( -4.065 0.000 0.731) 4.130 3.696 ( 7.521 -0.000 6.881) 10.193 3.766 ( 10.707 -0.000 -0.549) 10.721 4.095 ( -3.235 -0.000 2.680) 4.201 4.139 ( -2.217 0.000 -2.918) 3.665 4.214 ( -2.159 -0.000 1.261) 2.500 4.331 ( -13.409 0.000 0.621) 13.423 4.609 ( 6.565 -0.000 -2.021) 6.869 4.824 ( -9.822 0.000 0.691) 9.846 5.354 ( 0.544 0.000 -14.224) 14.234 5.618 ( 4.733 0.000 -15.453) 16.161 5.829 ( -13.522 0.000 2.401) 13.733 6.370 ( -1.340 -0.000 7.197) 7.321 6.408 ( 10.844 -0.000 11.099) 15.517 7.040 ( 0.967 0.000 -19.364) 19.388 7.845 ( 1.517 -0.000 7.055) 7.216 8.321 ( -0.507 -0.000 12.852) 12.862 8.908 ( 13.865 -0.000 -2.296) 14.054 8.985 ( -4.858 0.000 1.179) 4.999 9.172 ( 3.147 -0.000 1.986) 3.721 9.682 ( -3.453 -0.000 4.782) 5.898 9.859 ( 0.428 -0.000 8.109) 8.120 9.868 ( 4.284 -0.000 -1.494) 4.537 10.108 ( -8.036 0.000 2.034) 8.289 10.437 ( -1.227 0.000 -6.072) 6.195 10.561 ( 17.272 -0.000 5.826) 18.228 11.964 ( -10.990 0.000 -0.516) 11.002 12.016 ( -0.308 0.000 -4.885) 4.894 12.489 ( -6.236 0.000 -6.837) 9.254======================= Grid point 134 (75/82) =======================q-point: ( 0.31 -0.31 0.69)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.131 ( 16.316 -0.000 0.000) 16.316 2.450 ( 13.936 -0.000 0.000) 13.936 2.456 ( 7.667 -0.000 0.000) 7.667 2.868 ( 3.733 -0.000 0.000) 3.733 2.930 ( -7.336 0.000 -0.000) 7.336 2.943 ( 8.797 -0.000 0.000) 8.797 3.089 ( -8.976 0.000 -0.000) 8.976 3.268 ( -1.977 0.000 -0.000) 1.977 3.720 ( 1.185 -0.000 0.000) 1.185 3.906 ( -7.641 0.000 -0.000) 7.641 3.944 ( -6.197 0.000 -0.000) 6.197 4.051 ( -7.136 0.000 -0.000) 7.136 4.209 ( 0.116 -0.000 0.000) 0.116 4.227 ( 10.865 -0.000 0.000) 10.865 4.652 ( -5.372 0.000 -0.000) 5.372 4.842 ( 13.562 -0.000 0.000) 13.562 5.461 ( -5.345 0.000 -0.000) 5.345 5.552 ( -9.874 0.000 -0.000) 9.874 5.936 ( 3.876 -0.000 0.000) 3.876 6.243 ( -1.179 0.000 -0.000) 1.179 6.437 ( 7.290 -0.000 0.000) 7.290 7.328 ( 0.334 -0.000 0.000) 0.334 7.788 ( 0.632 -0.000 0.000) 0.632 8.089 ( -2.080 0.000 -0.000) 2.080 8.878 ( -3.441 0.000 -0.000) 3.441 9.223 ( 13.789 -0.000 0.000) 13.789 9.234 ( 4.416 -0.000 0.000) 4.416 9.527 ( -4.353 0.000 -0.000) 4.353 9.759 ( -0.089 0.000 -0.000) 0.089 9.869 ( -11.111 0.000 -0.000) 11.111 10.009 ( 6.049 -0.000 0.000) 6.049 10.456 ( -2.760 0.000 -0.000) 2.760 10.896 ( 13.767 -0.000 0.000) 13.767 11.745 ( -9.302 0.000 -0.000) 9.302 12.067 ( 0.298 -0.000 0.000) 0.298 12.450 ( -4.631 0.000 -0.000) 4.631======================= Grid point 140 (76/82) =======================q-point: ( 0.33 -0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.111 ( 0.000 18.428 -0.000) 18.428 1.144 ( 0.000 18.730 -0.000) 18.730 1.870 ( 0.000 32.956 -0.000) 32.956 2.867 ( -0.000 -10.608 0.000) 10.608 2.883 ( -0.000 -12.117 0.000) 12.117 3.015 ( -0.000 -3.350 0.000) 3.350 3.078 ( -0.000 -3.992 0.000) 3.992 3.387 ( 0.000 3.974 -0.000) 3.974 3.520 ( 0.000 3.679 -0.000) 3.679 3.795 ( -0.000 -11.043 0.000) 11.043 4.108 ( 0.000 4.206 -0.000) 4.206 4.117 ( 0.000 2.784 -0.000) 2.784 4.248 ( 0.000 4.261 -0.000) 4.261 4.468 ( 0.000 4.090 -0.000) 4.090 5.081 ( -0.000 -3.608 0.000) 3.608 5.105 ( -0.000 -11.548 0.000) 11.548 5.692 ( -0.000 -0.099 0.000) 0.099 5.779 ( -0.000 -4.297 0.000) 4.297 5.796 ( -0.000 -1.541 0.000) 1.541 5.884 ( -0.000 -0.808 0.000) 0.808 6.450 ( 0.000 3.368 -0.000) 3.368 7.087 ( -0.000 -0.989 0.000) 0.989 7.736 ( -0.000 -0.017 0.000) 0.017 8.354 ( -0.000 -0.027 0.000) 0.027 8.509 ( 0.000 0.486 -0.000) 0.486 9.073 ( -0.000 -0.426 0.000) 0.426 9.253 ( 0.000 1.015 -0.000) 1.015 9.577 ( 0.000 0.109 -0.000) 0.109 9.716 ( 0.000 0.229 -0.000) 0.229 9.746 ( -0.000 -0.092 0.000) 0.092 9.802 ( -0.000 -0.392 0.000) 0.392 10.268 ( -0.000 -0.150 0.000) 0.150 10.522 ( -0.000 -0.187 0.000) 0.187 12.052 ( 0.000 2.898 -0.000) 2.898 12.194 ( 0.000 2.333 -0.000) 2.333 12.760 ( -0.000 -0.040 0.000) 0.040======================= Grid point 157 (77/82) =======================q-point: ( 0.63 -0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.918 ( 0.000 -0.000 0.716) 0.716 2.142 ( 0.000 -0.000 28.468) 28.468 2.293 ( 0.000 -0.000 20.671) 20.671 2.831 ( 0.000 -0.000 4.390) 4.390 2.888 ( -0.000 0.000 -2.879) 2.879 2.923 ( -0.000 0.000 -5.187) 5.187 3.380 ( -0.000 0.000 -6.415) 6.415 3.411 ( -0.000 0.000 -5.207) 5.207 3.521 ( 0.000 -0.000 20.930) 20.930 3.626 ( 0.000 -0.000 4.772) 4.772 4.095 ( 0.000 -0.000 0.356) 0.356 4.222 ( 0.000 -0.000 1.180) 1.180 4.357 ( 0.000 -0.000 6.930) 6.930 4.562 ( 0.000 -0.000 2.137) 2.137 4.568 ( -0.000 0.000 -12.339) 12.339 4.915 ( -0.000 0.000 -16.056) 16.056 5.184 ( -0.000 0.000 -16.116) 16.116 5.299 ( 0.000 -0.000 11.046) 11.046 6.230 ( -0.000 0.000 -8.306) 8.306 6.315 ( 0.000 -0.000 10.019) 10.019 6.474 ( 0.000 -0.000 11.663) 11.663 6.617 ( -0.000 0.000 -20.998) 20.998 8.009 ( 0.000 -0.000 11.166) 11.166 8.515 ( 0.000 -0.000 6.282) 6.282 8.516 ( -0.000 0.000 -0.468) 0.468 9.007 ( -0.000 0.000 -3.271) 3.271 9.305 ( 0.000 -0.000 3.691) 3.691 9.557 ( 0.000 -0.000 0.662) 0.662 9.723 ( -0.000 0.000 -2.445) 2.445 9.910 ( 0.000 -0.000 6.284) 6.284 10.231 ( -0.000 0.000 -12.928) 12.928 10.326 ( 0.000 -0.000 0.719) 0.719 10.837 ( 0.000 -0.000 30.865) 30.865 11.902 ( -0.000 0.000 -6.892) 6.892 12.189 ( -0.000 0.000 -1.381) 1.381 12.488 ( -0.000 0.000 -10.565) 10.565======================= Grid point 159 (78/82) =======================q-point: ( 0.50 -0.38 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.741 ( 14.066 -0.000 17.169) 22.196 1.945 ( 16.298 -0.000 22.702) 27.946 1.972 ( -6.332 0.000 -7.567) 9.867 2.748 ( 0.661 -0.000 1.917) 2.028 2.934 ( -1.213 0.000 -2.105) 2.429 3.001 ( 0.570 0.000 -1.284) 1.405 3.219 ( 9.817 -0.000 16.241) 18.978 3.408 ( -2.385 0.000 0.594) 2.458 3.562 ( 5.678 -0.000 -3.117) 6.477 3.593 ( 2.201 -0.000 1.792) 2.838 4.137 ( 0.875 0.000 -2.722) 2.860 4.155 ( -2.272 -0.000 2.385) 3.294 4.281 ( -2.725 0.000 0.450) 2.762 4.535 ( 1.156 -0.000 -0.141) 1.165 4.644 ( -14.469 0.000 -5.100) 15.341 5.026 ( -8.130 0.000 1.718) 8.309 5.328 ( 1.661 0.000 -19.056) 19.128 5.532 ( 3.222 0.000 -13.511) 13.890 6.064 ( -8.881 -0.000 10.711) 13.914 6.187 ( 9.589 -0.000 12.194) 15.512 6.393 ( -0.665 0.000 0.128) 0.677 6.995 ( 2.970 0.000 -14.277) 14.582 7.821 ( 0.805 -0.000 6.888) 6.934 8.348 ( -2.481 -0.000 7.754) 8.141 8.655 ( 10.464 -0.000 -1.423) 10.561 9.056 ( -0.772 0.000 -1.500) 1.687 9.171 ( -4.240 -0.000 3.098) 5.251 9.692 ( 4.362 -0.000 -0.462) 4.387 9.796 ( 2.401 0.000 -1.731) 2.960 9.820 ( 2.832 -0.000 4.362) 5.200 10.234 ( 11.433 -0.000 25.501) 27.946 10.243 ( -4.709 0.000 1.742) 5.021 10.447 ( 0.103 0.000 -6.687) 6.688 12.026 ( -0.536 0.000 -5.052) 5.080 12.148 ( -6.336 0.000 -0.839) 6.391 12.616 ( -5.509 0.000 -7.019) 8.923======================= Grid point 161 (79/82) =======================q-point: ( 0.38 -0.38 0.62)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.947 ( 0.689 -0.000 0.000) 0.689 2.066 ( 25.012 -0.000 0.000) 25.012 2.101 ( 20.646 -0.000 0.000) 20.646 2.795 ( 3.221 -0.000 0.000) 3.221 2.917 ( -2.202 0.000 -0.000) 2.202 2.999 ( -1.680 0.000 -0.000) 1.680 3.197 ( 1.703 -0.000 0.000) 1.703 3.329 ( -3.353 0.000 -0.000) 3.353 3.627 ( 4.943 -0.000 0.000) 4.943 3.793 ( 13.277 -0.000 0.000) 13.277 4.054 ( -4.515 0.000 -0.000) 4.515 4.181 ( -5.990 0.000 -0.000) 5.990 4.193 ( 1.249 -0.000 0.000) 1.249 4.324 ( -16.086 0.000 -0.000) 16.086 4.633 ( 7.134 -0.000 0.000) 7.134 4.823 ( -10.697 0.000 -0.000) 10.697 5.597 ( -7.155 0.000 -0.000) 7.155 5.704 ( -4.123 0.000 -0.000) 4.123 5.834 ( 5.496 -0.000 0.000) 5.496 6.236 ( 11.758 -0.000 0.000) 11.758 6.304 ( -4.896 0.000 -0.000) 4.896 7.278 ( 4.638 -0.000 0.000) 4.638 7.770 ( 1.101 -0.000 0.000) 1.101 8.151 ( -4.068 0.000 -0.000) 4.068 8.934 ( 13.868 -0.000 0.000) 13.868 8.980 ( -6.132 0.000 -0.000) 6.132 9.147 ( 3.725 -0.000 0.000) 3.725 9.616 ( -4.000 0.000 -0.000) 4.000 9.760 ( 0.045 -0.000 0.000) 0.045 9.889 ( 4.944 -0.000 0.000) 4.944 10.078 ( -8.801 0.000 -0.000) 8.801 10.502 ( -1.540 0.000 -0.000) 1.540 10.512 ( 23.877 -0.000 0.000) 23.877 11.970 ( -11.239 0.000 -0.000) 11.239 12.069 ( -0.468 0.000 -0.000) 0.468 12.561 ( -6.249 0.000 -0.000) 6.249======================= Grid point 186 (80/82) =======================q-point: ( 0.56 -0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.613 ( 0.000 -0.000 20.815) 20.815 1.730 ( 0.000 -0.000 30.023) 30.023 2.065 ( -0.000 0.000 -13.369) 13.369 2.753 ( 0.000 -0.000 2.850) 2.850 2.947 ( -0.000 0.000 -2.411) 2.411 2.978 ( 0.000 -0.000 3.586) 3.586 3.081 ( 0.000 -0.000 16.613) 16.613 3.439 ( -0.000 0.000 -0.474) 0.474 3.516 ( -0.000 0.000 -4.411) 4.411 3.574 ( -0.000 0.000 -1.318) 1.318 4.126 ( -0.000 0.000 -2.474) 2.474 4.179 ( 0.000 -0.000 2.334) 2.334 4.309 ( 0.000 -0.000 0.585) 0.585 4.530 ( 0.000 -0.000 0.985) 0.985 4.821 ( -0.000 0.000 -11.422) 11.422 5.107 ( 0.000 -0.000 6.971) 6.971 5.307 ( -0.000 0.000 -21.045) 21.045 5.499 ( -0.000 0.000 -13.523) 13.523 6.076 ( 0.000 -0.000 12.812) 12.812 6.163 ( 0.000 -0.000 18.037) 18.037 6.397 ( -0.000 0.000 -7.460) 7.460 6.956 ( -0.000 0.000 -11.437) 11.437 7.813 ( 0.000 -0.000 7.180) 7.180 8.402 ( 0.000 -0.000 4.319) 4.319 8.517 ( 0.000 -0.000 0.164) 0.164 9.054 ( -0.000 0.000 -1.388) 1.388 9.264 ( 0.000 -0.000 0.600) 0.600 9.562 ( -0.000 0.000 -0.960) 0.960 9.772 ( -0.000 0.000 -2.132) 2.132 9.798 ( 0.000 -0.000 4.466) 4.466 10.132 ( 0.000 -0.000 33.606) 33.606 10.292 ( 0.000 -0.000 2.044) 2.044 10.443 ( -0.000 0.000 -7.271) 7.271 12.033 ( -0.000 0.000 -5.067) 5.067 12.214 ( -0.000 0.000 -0.891) 0.891 12.679 ( -0.000 0.000 -7.323) 7.323======================= Grid point 188 (81/82) =======================q-point: ( 0.44 -0.44 0.56)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.575 ( 20.332 -0.000 0.000) 20.332 1.640 ( 21.680 -0.000 0.000) 21.680 2.086 ( -12.616 0.000 -0.000) 12.616 2.741 ( 1.919 -0.000 0.000) 1.919 2.959 ( -1.469 0.000 -0.000) 1.469 2.973 ( 12.700 -0.000 0.000) 12.700 3.040 ( 3.064 -0.000 0.000) 3.064 3.395 ( -3.232 0.000 -0.000) 3.232 3.592 ( -0.933 0.000 -0.000) 0.933 3.605 ( 4.470 -0.000 0.000) 4.470 4.126 ( -2.398 0.000 -0.000) 2.398 4.168 ( 0.992 -0.000 0.000) 0.992 4.277 ( -2.911 0.000 -0.000) 2.911 4.538 ( 2.331 -0.000 0.000) 2.331 4.687 ( -17.848 0.000 -0.000) 17.848 5.026 ( -6.801 0.000 -0.000) 6.801 5.725 ( -4.814 0.000 -0.000) 4.814 5.733 ( 3.902 -0.000 0.000) 3.902 5.733 ( 0.334 -0.000 0.000) 0.334 5.993 ( 10.542 -0.000 0.000) 10.542 6.422 ( -5.623 0.000 -0.000) 5.623 7.155 ( 6.428 -0.000 0.000) 6.428 7.747 ( 0.989 -0.000 0.000) 0.989 8.255 ( -5.919 0.000 -0.000) 5.919 8.671 ( 11.402 -0.000 0.000) 11.402 9.088 ( 1.977 -0.000 0.000) 1.977 9.122 ( -7.871 0.000 -0.000) 7.871 9.685 ( -2.688 0.000 -0.000) 2.688 9.755 ( 0.449 -0.000 0.000) 0.449 9.817 ( 2.069 -0.000 0.000) 2.069 9.960 ( 27.596 -0.000 0.000) 27.596 10.218 ( -4.710 0.000 -0.000) 4.710 10.519 ( -0.223 0.000 -0.000) 0.223 12.081 ( -0.581 0.000 -0.000) 0.581 12.157 ( -6.419 0.000 -0.000) 6.419 12.693 ( -5.823 0.000 -0.000) 5.823======================= Grid point 216 (82/82) =======================q-point: (-0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 50Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.344 ( 0.000 0.000 -0.000) 0.000 1.379 ( 0.000 0.000 -0.000) 0.000 2.305 ( -0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 -0.000) 0.000 2.974 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 -0.000) 0.000 3.438 ( 0.000 0.000 -0.000) 0.000 3.567 ( 0.000 0.000 -0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 4.150 ( 0.000 0.000 -0.000) 0.000 4.157 ( 0.000 0.000 -0.000) 0.000 4.303 ( 0.000 0.000 -0.000) 0.000 4.520 ( 0.000 0.000 0.000) 0.000 4.962 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.691 ( 0.000 0.000 0.000) 0.000 5.725 ( 0.000 0.000 0.000) 0.000 5.777 ( 0.000 0.000 -0.000) 0.000 5.874 ( 0.000 0.000 -0.000) 0.000 6.489 ( -0.000 0.000 -0.000) 0.000 7.075 ( 0.000 0.000 0.000) 0.000 7.736 ( 0.000 0.000 0.000) 0.000 8.354 ( 0.000 0.000 0.000) 0.000 8.515 ( 0.000 0.000 -0.000) 0.000 9.068 ( 0.000 0.000 0.000) 0.000 9.265 ( 0.000 0.000 -0.000) 0.000 9.579 ( 0.000 0.000 -0.000) 0.000 9.718 ( 0.000 0.000 -0.000) 0.000 9.745 ( 0.000 0.000 0.000) 0.000 9.798 ( 0.000 0.000 -0.000) 0.000 10.266 ( -0.000 0.000 -0.000) 0.000 10.520 ( 0.000 0.000 0.000) 0.000 12.088 ( 0.000 0.000 0.000) 0.000 12.223 ( 0.000 0.000 0.000) 0.000 12.760 ( -0.000 0.000 -0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 1418.276 2003.562 1675.829 -0.000 0.000 0.000 3/13824 20.0 375.372 185.373 401.047 -0.000 0.000 -0.000 3/13824 30.0 129.238 49.259 138.257 -0.000 0.000 -0.000 3/13824 40.0 66.595 23.980 72.736 -0.000 0.000 -0.000 3/13824 50.0 42.603 15.425 47.418 -0.000 0.000 -0.000 3/13824 60.0 30.664 11.348 34.724 -0.000 0.000 -0.000 3/13824 70.0 23.665 8.961 27.235 -0.000 0.000 -0.000 3/13824 80.0 19.123 7.387 22.342 -0.000 0.000 -0.000 3/13824 90.0 15.973 6.272 18.920 -0.000 0.000 -0.000 3/13824 100.0 13.682 5.444 16.409 -0.000 0.000 -0.000 3/13824 110.0 11.952 4.808 14.494 -0.000 0.000 -0.000 3/13824 120.0 10.607 4.305 12.991 -0.000 0.000 -0.000 3/13824 130.0 9.535 3.898 11.781 -0.000 0.000 -0.000 3/13824 140.0 8.663 3.563 10.786 -0.000 0.000 -0.000 3/13824 150.0 7.940 3.283 9.953 -0.000 0.000 -0.000 3/13824 160.0 7.331 3.045 9.246 -0.000 0.000 -0.000 3/13824 170.0 6.812 2.840 8.638 -0.000 0.000 -0.000 3/13824 180.0 6.364 2.662 8.108 -0.000 0.000 -0.000 3/13824 190.0 5.973 2.506 7.643 -0.000 0.000 -0.000 3/13824 200.0 5.630 2.368 7.231 -0.000 0.000 -0.000 3/13824 210.0 5.325 2.245 6.863 -0.000 0.000 -0.000 3/13824 220.0 5.053 2.135 6.532 -0.000 0.000 -0.000 3/13824 230.0 4.808 2.035 6.233 -0.000 0.000 -0.000 3/13824 240.0 4.587 1.944 5.961 -0.000 0.000 -0.000 3/13824 250.0 4.386 1.862 5.713 -0.000 0.000 -0.000 3/13824 260.0 4.202 1.786 5.485 -0.000 0.000 -0.000 3/13824 270.0 4.034 1.717 5.275 -0.000 0.000 -0.000 3/13824 280.0 3.879 1.653 5.082 -0.000 0.000 -0.000 3/13824 290.0 3.736 1.593 4.902 -0.000 0.000 -0.000 3/13824 300.0 3.604 1.538 4.735 -0.000 0.000 -0.000 3/13824 310.0 3.480 1.487 4.579 -0.000 0.000 -0.000 3/13824 320.0 3.366 1.439 4.433 -0.000 0.000 -0.000 3/13824 330.0 3.258 1.394 4.297 -0.000 0.000 -0.000 3/13824 340.0 3.158 1.352 4.169 -0.000 0.000 -0.000 3/13824 350.0 3.064 1.312 4.048 -0.000 0.000 -0.000 3/13824 360.0 2.975 1.275 3.934 -0.000 0.000 -0.000 3/13824 370.0 2.891 1.240 3.827 -0.000 0.000 -0.000 3/13824 380.0 2.813 1.206 3.725 -0.000 0.000 -0.000 3/13824 390.0 2.738 1.175 3.629 -0.000 0.000 -0.000 3/13824 400.0 2.667 1.145 3.538 -0.000 0.000 -0.000 3/13824 410.0 2.600 1.117 3.451 -0.000 0.000 -0.000 3/13824 420.0 2.537 1.090 3.369 -0.000 0.000 -0.000 3/13824 430.0 2.476 1.064 3.290 -0.000 0.000 -0.000 3/13824 440.0 2.418 1.039 3.215 -0.000 0.000 -0.000 3/13824 450.0 2.363 1.016 3.143 -0.000 0.000 -0.000 3/13824 460.0 2.311 0.994 3.075 -0.000 0.000 -0.000 3/13824 470.0 2.261 0.972 3.009 -0.000 0.000 -0.000 3/13824 480.0 2.213 0.952 2.947 -0.000 0.000 -0.000 3/13824 490.0 2.167 0.932 2.886 -0.000 0.000 -0.000 3/13824 500.0 2.122 0.914 2.829 -0.000 0.000 -0.000 3/13824 510.0 2.080 0.895 2.773 -0.000 0.000 -0.000 3/13824 520.0 2.039 0.878 2.720 -0.000 0.000 -0.000 3/13824 530.0 2.000 0.861 2.669 -0.000 0.000 -0.000 3/13824 540.0 1.963 0.845 2.619 -0.000 0.000 -0.000 3/13824 550.0 1.927 0.830 2.572 -0.000 0.000 -0.000 3/13824 560.0 1.892 0.815 2.526 -0.000 0.000 -0.000 3/13824 570.0 1.858 0.801 2.482 -0.000 0.000 -0.000 3/13824 580.0 1.826 0.787 2.439 -0.000 0.000 -0.000 3/13824 590.0 1.795 0.773 2.398 -0.000 0.000 -0.000 3/13824 600.0 1.764 0.761 2.358 -0.000 0.000 -0.000 3/13824 610.0 1.735 0.748 2.319 -0.000 0.000 -0.000 3/13824 620.0 1.707 0.736 2.282 -0.000 0.000 -0.000 3/13824 630.0 1.679 0.724 2.246 -0.000 0.000 -0.000 3/13824 640.0 1.653 0.713 2.211 -0.000 0.000 -0.000 3/13824 650.0 1.627 0.702 2.177 -0.000 0.000 -0.000 3/13824 660.0 1.603 0.691 2.144 -0.000 0.000 -0.000 3/13824 670.0 1.578 0.681 2.112 -0.000 0.000 -0.000 3/13824 680.0 1.555 0.671 2.081 -0.000 0.000 -0.000 3/13824 690.0 1.532 0.661 2.051 -0.000 0.000 -0.000 3/13824 700.0 1.510 0.652 2.022 -0.000 0.000 -0.000 3/13824 710.0 1.489 0.642 1.994 -0.000 0.000 -0.000 3/13824 720.0 1.468 0.633 1.966 -0.000 0.000 -0.000 3/13824 730.0 1.448 0.625 1.939 -0.000 0.000 -0.000 3/13824 740.0 1.428 0.616 1.913 -0.000 0.000 -0.000 3/13824 750.0 1.409 0.608 1.888 -0.000 0.000 -0.000 3/13824 760.0 1.391 0.600 1.863 -0.000 0.000 -0.000 3/13824 770.0 1.372 0.592 1.839 -0.000 0.000 -0.000 3/13824 780.0 1.355 0.585 1.815 -0.000 0.000 -0.000 3/13824 790.0 1.338 0.577 1.792 -0.000 0.000 -0.000 3/13824 800.0 1.321 0.570 1.770 -0.000 0.000 -0.000 3/13824 810.0 1.304 0.563 1.748 -0.000 0.000 -0.000 3/13824 820.0 1.288 0.556 1.727 -0.000 0.000 -0.000 3/13824 830.0 1.273 0.550 1.706 -0.000 0.000 -0.000 3/13824 840.0 1.258 0.543 1.686 -0.000 0.000 -0.000 3/13824 850.0 1.243 0.537 1.666 -0.000 0.000 -0.000 3/13824 860.0 1.228 0.530 1.647 -0.000 0.000 -0.000 3/13824 870.0 1.214 0.524 1.628 -0.000 0.000 -0.000 3/13824 880.0 1.200 0.518 1.610 -0.000 0.000 -0.000 3/13824 890.0 1.187 0.512 1.592 -0.000 0.000 -0.000 3/13824 900.0 1.174 0.507 1.574 -0.000 0.000 -0.000 3/13824 910.0 1.161 0.501 1.557 -0.000 0.000 -0.000 3/13824 920.0 1.148 0.496 1.540 -0.000 0.000 -0.000 3/13824 930.0 1.136 0.490 1.524 -0.000 0.000 -0.000 3/13824 940.0 1.124 0.485 1.507 -0.000 0.000 -0.000 3/13824 950.0 1.112 0.480 1.492 -0.000 0.000 -0.000 3/13824 960.0 1.100 0.475 1.476 -0.000 0.000 -0.000 3/13824 970.0 1.089 0.470 1.461 -0.000 0.000 -0.000 3/13824 980.0 1.078 0.465 1.446 -0.000 0.000 -0.000 3/13824 990.0 1.067 0.461 1.432 -0.000 0.000 -0.000 3/13824 1000.0 1.056 0.456 1.417 -0.000 0.000 -0.000 3/13824Thermal conductivity related properties were written into "kappa-m1848.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 21:41:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|