# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/400c5336-b2ec-43a1-933b-e383cc241562/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 ThSnI6 / P-31c (163) / materials id 28815](https://mdr.nims.go.jp/datasets/65a8c72f-9567-4e56-9429-e6358f4d7f82) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 07:33:34]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-31c (163)Number of symmetry operations in supercell: 96------------------------------ primitive cell ------------------------------Lattice vectors: a 7.538597101084394 0.000000000000000 0.000000000000000 b -3.769298550542197 6.528616598434811 0.000000000000000 c 0.000000000000000 0.000000000000000 13.884018950000000Atomic positions (fractional): *1 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 2 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 *3 I 0.65029588552800 0.99250852623413 0.62556051873629 126.904 4 I 0.00749147376587 0.65778735929387 0.62556051873629 126.904 5 I 0.34970411447200 0.34221264070613 0.12556051873629 126.904 6 I 0.65778735929387 0.00749147376587 0.12556051873629 126.904 7 I 0.99250852623413 0.65029588552800 0.12556051873629 126.904 8 I 0.65778735929387 0.65029588552800 0.37443948126371 126.904 9 I 0.99250852623413 0.34221264070613 0.37443948126371 126.904 10 I 0.34970411447200 0.00749147376587 0.37443948126371 126.904 11 I 0.65029588552800 0.65778735929387 0.87443948126371 126.904 12 I 0.34221264070613 0.99250852623413 0.87443948126371 126.904 13 I 0.00749147376587 0.34970411447200 0.87443948126371 126.904 14 I 0.34221264070613 0.34970411447200 0.62556051873629 126.904 *15 Th 0.66666666666667 0.33333333333333 0.75000000000000 232.038 16 Th 0.33333333333333 0.66666666666667 0.25000000000000 232.038-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.538597101084394 0.000000000000000 0.000000000000000 b -3.769298550542197 6.528616598434811 0.000000000000000 c 0.000000000000000 0.000000000000000 13.884018950000000Atomic positions (fractional): *1 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 1 2 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 2 *3 I 0.65029588552800 0.99250852623413 0.62556051873629 126.904 > 3 4 I 0.00749147376587 0.65778735929387 0.62556051873629 126.904 > 4 5 I 0.34970411447200 0.34221264070613 0.12556051873629 126.904 > 5 6 I 0.65778735929387 0.00749147376587 0.12556051873629 126.904 > 6 7 I 0.99250852623413 0.65029588552800 0.12556051873629 126.904 > 7 8 I 0.65778735929387 0.65029588552800 0.37443948126371 126.904 > 8 9 I 0.99250852623413 0.34221264070613 0.37443948126371 126.904 > 9 10 I 0.34970411447200 0.00749147376587 0.37443948126371 126.904 > 10 11 I 0.65029588552800 0.65778735929387 0.87443948126371 126.904 > 11 12 I 0.34221264070613 0.99250852623413 0.87443948126371 126.904 > 12 13 I 0.00749147376587 0.34970411447200 0.87443948126371 126.904 > 13 14 I 0.34221264070613 0.34970411447200 0.62556051873629 126.904 > 14 *15 Th 0.66666666666667 0.33333333333333 0.75000000000000 232.038 > 15 16 Th 0.33333333333333 0.66666666666667 0.25000000000000 232.038 > 16-------------------------------- super cell --------------------------------Lattice vectors: a 15.077194202168789 0.000000000000000 0.000000000000000 b -7.538597101084394 13.057233196869621 0.000000000000000 c 0.000000000000000 0.000000000000000 27.768037899999999Atomic positions (fractional): *1 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 1 2 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 1 3 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 1 4 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 1 5 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 1 6 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 1 7 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 1 8 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 1 9 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 2 10 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 2 11 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 2 12 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 2 13 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 2 14 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 2 15 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 2 16 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 2 *17 I 0.32514794276400 0.49625426311706 0.31278025936814 126.904 > 3 18 I 0.82514794276400 0.49625426311706 0.31278025936814 126.904 > 3 19 I 0.32514794276400 0.99625426311706 0.31278025936814 126.904 > 3 20 I 0.82514794276400 0.99625426311706 0.31278025936814 126.904 > 3 21 I 0.32514794276400 0.49625426311706 0.81278025936814 126.904 > 3 22 I 0.82514794276400 0.49625426311706 0.81278025936814 126.904 > 3 23 I 0.32514794276400 0.99625426311706 0.81278025936814 126.904 > 3 24 I 0.82514794276400 0.99625426311706 0.81278025936814 126.904 > 3 25 I 0.00374573688294 0.32889367964694 0.31278025936814 126.904 > 4 26 I 0.50374573688294 0.32889367964694 0.31278025936814 126.904 > 4 27 I 0.00374573688294 0.82889367964694 0.31278025936814 126.904 > 4 28 I 0.50374573688294 0.82889367964694 0.31278025936814 126.904 > 4 29 I 0.00374573688294 0.32889367964694 0.81278025936814 126.904 > 4 30 I 0.50374573688294 0.32889367964694 0.81278025936814 126.904 > 4 31 I 0.00374573688294 0.82889367964694 0.81278025936814 126.904 > 4 32 I 0.50374573688294 0.82889367964694 0.81278025936814 126.904 > 4 33 I 0.17485205723600 0.17110632035306 0.06278025936814 126.904 > 5 34 I 0.67485205723600 0.17110632035306 0.06278025936814 126.904 > 5 35 I 0.17485205723600 0.67110632035306 0.06278025936814 126.904 > 5 36 I 0.67485205723600 0.67110632035306 0.06278025936814 126.904 > 5 37 I 0.17485205723600 0.17110632035306 0.56278025936814 126.904 > 5 38 I 0.67485205723600 0.17110632035306 0.56278025936814 126.904 > 5 39 I 0.17485205723600 0.67110632035306 0.56278025936814 126.904 > 5 40 I 0.67485205723600 0.67110632035306 0.56278025936814 126.904 > 5 41 I 0.32889367964694 0.00374573688294 0.06278025936814 126.904 > 6 42 I 0.82889367964694 0.00374573688294 0.06278025936814 126.904 > 6 43 I 0.32889367964694 0.50374573688294 0.06278025936814 126.904 > 6 44 I 0.82889367964694 0.50374573688294 0.06278025936814 126.904 > 6 45 I 0.32889367964694 0.00374573688294 0.56278025936814 126.904 > 6 46 I 0.82889367964694 0.00374573688294 0.56278025936814 126.904 > 6 47 I 0.32889367964694 0.50374573688294 0.56278025936814 126.904 > 6 48 I 0.82889367964694 0.50374573688294 0.56278025936814 126.904 > 6 49 I 0.49625426311706 0.32514794276400 0.06278025936814 126.904 > 7 50 I 0.99625426311706 0.32514794276400 0.06278025936814 126.904 > 7 51 I 0.49625426311706 0.82514794276400 0.06278025936814 126.904 > 7 52 I 0.99625426311706 0.82514794276400 0.06278025936814 126.904 > 7 53 I 0.49625426311706 0.32514794276400 0.56278025936814 126.904 > 7 54 I 0.99625426311706 0.32514794276400 0.56278025936814 126.904 > 7 55 I 0.49625426311706 0.82514794276400 0.56278025936814 126.904 > 7 56 I 0.99625426311706 0.82514794276400 0.56278025936814 126.904 > 7 57 I 0.32889367964694 0.32514794276400 0.18721974063186 126.904 > 8 58 I 0.82889367964694 0.32514794276400 0.18721974063186 126.904 > 8 59 I 0.32889367964694 0.82514794276400 0.18721974063186 126.904 > 8 60 I 0.82889367964694 0.82514794276400 0.18721974063186 126.904 > 8 61 I 0.32889367964694 0.32514794276400 0.68721974063186 126.904 > 8 62 I 0.82889367964694 0.32514794276400 0.68721974063186 126.904 > 8 63 I 0.32889367964694 0.82514794276400 0.68721974063186 126.904 > 8 64 I 0.82889367964694 0.82514794276400 0.68721974063186 126.904 > 8 65 I 0.49625426311706 0.17110632035306 0.18721974063186 126.904 > 9 66 I 0.99625426311706 0.17110632035306 0.18721974063186 126.904 > 9 67 I 0.49625426311706 0.67110632035306 0.18721974063186 126.904 > 9 68 I 0.99625426311706 0.67110632035306 0.18721974063186 126.904 > 9 69 I 0.49625426311706 0.17110632035306 0.68721974063186 126.904 > 9 70 I 0.99625426311706 0.17110632035306 0.68721974063186 126.904 > 9 71 I 0.49625426311706 0.67110632035306 0.68721974063186 126.904 > 9 72 I 0.99625426311706 0.67110632035306 0.68721974063186 126.904 > 9 73 I 0.17485205723600 0.00374573688294 0.18721974063186 126.904 > 10 74 I 0.67485205723600 0.00374573688294 0.18721974063186 126.904 > 10 75 I 0.17485205723600 0.50374573688294 0.18721974063186 126.904 > 10 76 I 0.67485205723600 0.50374573688294 0.18721974063186 126.904 > 10 77 I 0.17485205723600 0.00374573688294 0.68721974063186 126.904 > 10 78 I 0.67485205723600 0.00374573688294 0.68721974063186 126.904 > 10 79 I 0.17485205723600 0.50374573688294 0.68721974063186 126.904 > 10 80 I 0.67485205723600 0.50374573688294 0.68721974063186 126.904 > 10 81 I 0.32514794276400 0.32889367964694 0.43721974063186 126.904 > 11 82 I 0.82514794276400 0.32889367964694 0.43721974063186 126.904 > 11 83 I 0.32514794276400 0.82889367964694 0.43721974063186 126.904 > 11 84 I 0.82514794276400 0.82889367964694 0.43721974063186 126.904 > 11 85 I 0.32514794276400 0.32889367964694 0.93721974063186 126.904 > 11 86 I 0.82514794276400 0.32889367964694 0.93721974063186 126.904 > 11 87 I 0.32514794276400 0.82889367964694 0.93721974063186 126.904 > 11 88 I 0.82514794276400 0.82889367964694 0.93721974063186 126.904 > 11 89 I 0.17110632035306 0.49625426311706 0.43721974063186 126.904 > 12 90 I 0.67110632035306 0.49625426311706 0.43721974063186 126.904 > 12 91 I 0.17110632035306 0.99625426311706 0.43721974063186 126.904 > 12 92 I 0.67110632035306 0.99625426311706 0.43721974063186 126.904 > 12 93 I 0.17110632035306 0.49625426311706 0.93721974063186 126.904 > 12 94 I 0.67110632035306 0.49625426311706 0.93721974063186 126.904 > 12 95 I 0.17110632035306 0.99625426311706 0.93721974063186 126.904 > 12 96 I 0.67110632035306 0.99625426311706 0.93721974063186 126.904 > 12 97 I 0.00374573688294 0.17485205723600 0.43721974063186 126.904 > 13 98 I 0.50374573688294 0.17485205723600 0.43721974063186 126.904 > 13 99 I 0.00374573688294 0.67485205723600 0.43721974063186 126.904 > 13 100 I 0.50374573688294 0.67485205723600 0.43721974063186 126.904 > 13 101 I 0.00374573688294 0.17485205723600 0.93721974063186 126.904 > 13 102 I 0.50374573688294 0.17485205723600 0.93721974063186 126.904 > 13 103 I 0.00374573688294 0.67485205723600 0.93721974063186 126.904 > 13 104 I 0.50374573688294 0.67485205723600 0.93721974063186 126.904 > 13 105 I 0.17110632035306 0.17485205723600 0.31278025936814 126.904 > 14 106 I 0.67110632035306 0.17485205723600 0.31278025936814 126.904 > 14 107 I 0.17110632035306 0.67485205723600 0.31278025936814 126.904 > 14 108 I 0.67110632035306 0.67485205723600 0.31278025936814 126.904 > 14 109 I 0.17110632035306 0.17485205723600 0.81278025936814 126.904 > 14 110 I 0.67110632035306 0.17485205723600 0.81278025936814 126.904 > 14 111 I 0.17110632035306 0.67485205723600 0.81278025936814 126.904 > 14 112 I 0.67110632035306 0.67485205723600 0.81278025936814 126.904 > 14 *113 Th 0.33333333333333 0.16666666666667 0.37500000000000 232.038 > 15 114 Th 0.83333333333333 0.16666666666667 0.37500000000000 232.038 > 15 115 Th 0.33333333333333 0.66666666666667 0.37500000000000 232.038 > 15 116 Th 0.83333333333333 0.66666666666667 0.37500000000000 232.038 > 15 117 Th 0.33333333333333 0.16666666666667 0.87500000000000 232.038 > 15 118 Th 0.83333333333333 0.16666666666667 0.87500000000000 232.038 > 15 119 Th 0.33333333333333 0.66666666666667 0.87500000000000 232.038 > 15 120 Th 0.83333333333333 0.66666666666667 0.87500000000000 232.038 > 15 121 Th 0.16666666666667 0.33333333333333 0.12500000000000 232.038 > 16 122 Th 0.66666666666667 0.33333333333333 0.12500000000000 232.038 > 16 123 Th 0.16666666666667 0.83333333333333 0.12500000000000 232.038 > 16 124 Th 0.66666666666667 0.83333333333333 0.12500000000000 232.038 > 16 125 Th 0.16666666666667 0.33333333333333 0.62500000000000 232.038 > 16 126 Th 0.66666666666667 0.33333333333333 0.62500000000000 232.038 > 16 127 Th 0.16666666666667 0.83333333333333 0.62500000000000 232.038 > 16 128 Th 0.66666666666667 0.83333333333333 0.62500000000000 232.038 > 16----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.2929086 -0.0000000 0.0000000 0.0000000 6.2929086 0.0000000 0.0000000 0.0000000 6.7573458-------------------------- Born effective charges -------------------------- 1 Sn 4.2243682 -0.7011620 0.0000000 0.7011620 4.2243682 0.0000000 -0.0000000 -0.0000000 4.3207406 2 Sn 4.2243682 0.7011620 0.0000000 -0.7011620 4.2243682 0.0000000 -0.0000000 -0.0000000 4.3207406 3 I -2.0251904 0.9847706 1.6043940 0.7139774 -1.2554269 -0.8910904 1.5352294 -1.0892904 -1.7906913 4 I -0.7122883 0.0440270 -0.0304901 -0.2267663 -2.5683290 1.8349912 0.1757385 1.8741929 -1.7906913 5 I -0.7122883 -0.0440270 -0.0304901 0.2267663 -2.5683290 -1.8349912 0.1757385 -1.8741929 -1.7906913 6 I -2.0251904 -0.9847706 1.6043940 -0.7139774 -1.2554269 0.8910904 1.5352294 1.0892904 -1.7906913 7 I -2.1834473 0.6226077 -1.5739039 0.8934010 -1.0971701 0.9439008 -1.7109679 0.7849025 -1.7906913 8 I -2.1834473 -0.6226077 -1.5739039 -0.8934010 -1.0971701 -0.9439008 -1.7109679 -0.7849025 -1.7906913 9 I -0.7122883 0.0440270 -0.0304901 -0.2267663 -2.5683290 1.8349912 0.1757385 1.8741929 -1.7906913 10 I -2.0251904 0.9847706 1.6043940 0.7139774 -1.2554269 -0.8910904 1.5352294 -1.0892904 -1.7906913 11 I -0.7122883 -0.0440270 -0.0304901 0.2267663 -2.5683290 -1.8349912 0.1757385 -1.8741929 -1.7906913 12 I -2.0251904 -0.9847706 1.6043940 -0.7139774 -1.2554269 0.8910904 1.5352294 1.0892904 -1.7906913 13 I -2.1834473 0.6226077 -1.5739039 0.8934010 -1.0971701 0.9439008 -1.7109679 0.7849025 -1.7906913 14 I -2.1834473 -0.6226077 -1.5739039 -0.8934010 -1.0971701 -0.9439008 -1.7109679 -0.7849025 -1.7906913 15 Th 5.6174837 -0.0000000 0.0000000 0.0000000 5.6174837 0.0000000 -0.0000000 -0.0000000 6.4234071 16 Th 5.6174837 -0.0000000 0.0000000 0.0000000 5.6174837 0.0000000 -0.0000000 -0.0000000 6.4234071----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 384/384Permutation basis: 9696/9696Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 831Number of blocks in projector: 402Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 383Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 338Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 110Use standard eigh solver.Tree of FC basis block matrices:- (831, 817), data: False|-- (110, 107), data: True|-- (338, 334), data: True|-- (383, 376), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.016Solver_block: 100 / 160 - Time: 0.976Solver_block: 160 / 160 - Time: 0.614Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.709--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384Permutation basis: 9696/9696Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 831Number of blocks in projector: 402Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 383Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 338Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 110Use standard eigh solver.Tree of FC basis block matrices:- (831, 817), data: False|-- (110, 107), data: True|-- (338, 334), data: True|-- (383, 376), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 07:33:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 07:33:53]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-31c (163)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.538597101084394 0.000000000000000 0.000000000000000 b -3.769298550542197 6.528616598434811 0.000000000000000 c 0.000000000000000 0.000000000000000 13.884018950000000Atomic positions (fractional): 1 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 2 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 3 I 0.65029588552800 0.99250852623413 0.62556051873629 126.904 4 I 0.00749147376587 0.65778735929387 0.62556051873629 126.904 5 I 0.34970411447200 0.34221264070613 0.12556051873629 126.904 6 I 0.65778735929387 0.00749147376587 0.12556051873629 126.904 7 I 0.99250852623413 0.65029588552800 0.12556051873629 126.904 8 I 0.65778735929387 0.65029588552800 0.37443948126371 126.904 9 I 0.99250852623413 0.34221264070613 0.37443948126371 126.904 10 I 0.34970411447200 0.00749147376587 0.37443948126371 126.904 11 I 0.65029588552800 0.65778735929387 0.87443948126371 126.904 12 I 0.34221264070613 0.99250852623413 0.87443948126371 126.904 13 I 0.00749147376587 0.34970411447200 0.87443948126371 126.904 14 I 0.34221264070613 0.34970411447200 0.62556051873629 126.904 15 Th 0.66666666666667 0.33333333333333 0.75000000000000 232.038 16 Th 0.33333333333333 0.66666666666667 0.25000000000000 232.038-------------------------------- supercell ---------------------------------Lattice vectors: a 15.077194202168789 0.000000000000000 0.000000000000000 b -7.538597101084394 13.057233196869621 0.000000000000000 c 0.000000000000000 0.000000000000000 27.768037899999999Atomic positions (fractional): 1 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 1 2 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 1 3 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 1 4 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 1 5 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 1 6 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 1 7 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 1 8 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 1 9 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 9 10 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 9 11 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 9 12 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 9 13 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 9 14 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 9 15 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 9 16 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 9 17 I 0.32514794276400 0.49625426311706 0.31278025936814 126.904 > 17 18 I 0.82514794276400 0.49625426311706 0.31278025936814 126.904 > 17 19 I 0.32514794276400 0.99625426311706 0.31278025936814 126.904 > 17 20 I 0.82514794276400 0.99625426311706 0.31278025936814 126.904 > 17 21 I 0.32514794276400 0.49625426311706 0.81278025936814 126.904 > 17 22 I 0.82514794276400 0.49625426311706 0.81278025936814 126.904 > 17 23 I 0.32514794276400 0.99625426311706 0.81278025936814 126.904 > 17 24 I 0.82514794276400 0.99625426311706 0.81278025936814 126.904 > 17 25 I 0.00374573688294 0.32889367964694 0.31278025936814 126.904 > 25 26 I 0.50374573688294 0.32889367964694 0.31278025936814 126.904 > 25 27 I 0.00374573688294 0.82889367964694 0.31278025936814 126.904 > 25 28 I 0.50374573688294 0.82889367964694 0.31278025936814 126.904 > 25 29 I 0.00374573688294 0.32889367964694 0.81278025936814 126.904 > 25 30 I 0.50374573688294 0.32889367964694 0.81278025936814 126.904 > 25 31 I 0.00374573688294 0.82889367964694 0.81278025936814 126.904 > 25 32 I 0.50374573688294 0.82889367964694 0.81278025936814 126.904 > 25 33 I 0.17485205723600 0.17110632035306 0.06278025936814 126.904 > 33 34 I 0.67485205723600 0.17110632035306 0.06278025936814 126.904 > 33 35 I 0.17485205723600 0.67110632035306 0.06278025936814 126.904 > 33 36 I 0.67485205723600 0.67110632035306 0.06278025936814 126.904 > 33 37 I 0.17485205723600 0.17110632035306 0.56278025936814 126.904 > 33 38 I 0.67485205723600 0.17110632035306 0.56278025936814 126.904 > 33 39 I 0.17485205723600 0.67110632035306 0.56278025936814 126.904 > 33 40 I 0.67485205723600 0.67110632035306 0.56278025936814 126.904 > 33 41 I 0.32889367964694 0.00374573688294 0.06278025936814 126.904 > 41 42 I 0.82889367964694 0.00374573688294 0.06278025936814 126.904 > 41 43 I 0.32889367964694 0.50374573688294 0.06278025936814 126.904 > 41 44 I 0.82889367964694 0.50374573688294 0.06278025936814 126.904 > 41 45 I 0.32889367964694 0.00374573688294 0.56278025936814 126.904 > 41 46 I 0.82889367964694 0.00374573688294 0.56278025936814 126.904 > 41 47 I 0.32889367964694 0.50374573688294 0.56278025936814 126.904 > 41 48 I 0.82889367964694 0.50374573688294 0.56278025936814 126.904 > 41 49 I 0.49625426311706 0.32514794276400 0.06278025936814 126.904 > 49 50 I 0.99625426311706 0.32514794276400 0.06278025936814 126.904 > 49 51 I 0.49625426311706 0.82514794276400 0.06278025936814 126.904 > 49 52 I 0.99625426311706 0.82514794276400 0.06278025936814 126.904 > 49 53 I 0.49625426311706 0.32514794276400 0.56278025936814 126.904 > 49 54 I 0.99625426311706 0.32514794276400 0.56278025936814 126.904 > 49 55 I 0.49625426311706 0.82514794276400 0.56278025936814 126.904 > 49 56 I 0.99625426311706 0.82514794276400 0.56278025936814 126.904 > 49 57 I 0.32889367964694 0.32514794276400 0.18721974063186 126.904 > 57 58 I 0.82889367964694 0.32514794276400 0.18721974063186 126.904 > 57 59 I 0.32889367964694 0.82514794276400 0.18721974063186 126.904 > 57 60 I 0.82889367964694 0.82514794276400 0.18721974063186 126.904 > 57 61 I 0.32889367964694 0.32514794276400 0.68721974063186 126.904 > 57 62 I 0.82889367964694 0.32514794276400 0.68721974063186 126.904 > 57 63 I 0.32889367964694 0.82514794276400 0.68721974063186 126.904 > 57 64 I 0.82889367964694 0.82514794276400 0.68721974063186 126.904 > 57 65 I 0.49625426311706 0.17110632035306 0.18721974063186 126.904 > 65 66 I 0.99625426311706 0.17110632035306 0.18721974063186 126.904 > 65 67 I 0.49625426311706 0.67110632035306 0.18721974063186 126.904 > 65 68 I 0.99625426311706 0.67110632035306 0.18721974063186 126.904 > 65 69 I 0.49625426311706 0.17110632035306 0.68721974063186 126.904 > 65 70 I 0.99625426311706 0.17110632035306 0.68721974063186 126.904 > 65 71 I 0.49625426311706 0.67110632035306 0.68721974063186 126.904 > 65 72 I 0.99625426311706 0.67110632035306 0.68721974063186 126.904 > 65 73 I 0.17485205723600 0.00374573688294 0.18721974063186 126.904 > 73 74 I 0.67485205723600 0.00374573688294 0.18721974063186 126.904 > 73 75 I 0.17485205723600 0.50374573688294 0.18721974063186 126.904 > 73 76 I 0.67485205723600 0.50374573688294 0.18721974063186 126.904 > 73 77 I 0.17485205723600 0.00374573688294 0.68721974063186 126.904 > 73 78 I 0.67485205723600 0.00374573688294 0.68721974063186 126.904 > 73 79 I 0.17485205723600 0.50374573688294 0.68721974063186 126.904 > 73 80 I 0.67485205723600 0.50374573688294 0.68721974063186 126.904 > 73 81 I 0.32514794276400 0.32889367964694 0.43721974063186 126.904 > 81 82 I 0.82514794276400 0.32889367964694 0.43721974063186 126.904 > 81 83 I 0.32514794276400 0.82889367964694 0.43721974063186 126.904 > 81 84 I 0.82514794276400 0.82889367964694 0.43721974063186 126.904 > 81 85 I 0.32514794276400 0.32889367964694 0.93721974063186 126.904 > 81 86 I 0.82514794276400 0.32889367964694 0.93721974063186 126.904 > 81 87 I 0.32514794276400 0.82889367964694 0.93721974063186 126.904 > 81 88 I 0.82514794276400 0.82889367964694 0.93721974063186 126.904 > 81 89 I 0.17110632035306 0.49625426311706 0.43721974063186 126.904 > 89 90 I 0.67110632035306 0.49625426311706 0.43721974063186 126.904 > 89 91 I 0.17110632035306 0.99625426311706 0.43721974063186 126.904 > 89 92 I 0.67110632035306 0.99625426311706 0.43721974063186 126.904 > 89 93 I 0.17110632035306 0.49625426311706 0.93721974063186 126.904 > 89 94 I 0.67110632035306 0.49625426311706 0.93721974063186 126.904 > 89 95 I 0.17110632035306 0.99625426311706 0.93721974063186 126.904 > 89 96 I 0.67110632035306 0.99625426311706 0.93721974063186 126.904 > 89 97 I 0.00374573688294 0.17485205723600 0.43721974063186 126.904 > 97 98 I 0.50374573688294 0.17485205723600 0.43721974063186 126.904 > 97 99 I 0.00374573688294 0.67485205723600 0.43721974063186 126.904 > 97 100 I 0.50374573688294 0.67485205723600 0.43721974063186 126.904 > 97 101 I 0.00374573688294 0.17485205723600 0.93721974063186 126.904 > 97 102 I 0.50374573688294 0.17485205723600 0.93721974063186 126.904 > 97 103 I 0.00374573688294 0.67485205723600 0.93721974063186 126.904 > 97 104 I 0.50374573688294 0.67485205723600 0.93721974063186 126.904 > 97 105 I 0.17110632035306 0.17485205723600 0.31278025936814 126.904 > 105 106 I 0.67110632035306 0.17485205723600 0.31278025936814 126.904 > 105 107 I 0.17110632035306 0.67485205723600 0.31278025936814 126.904 > 105 108 I 0.67110632035306 0.67485205723600 0.31278025936814 126.904 > 105 109 I 0.17110632035306 0.17485205723600 0.81278025936814 126.904 > 105 110 I 0.67110632035306 0.17485205723600 0.81278025936814 126.904 > 105 111 I 0.17110632035306 0.67485205723600 0.81278025936814 126.904 > 105 112 I 0.67110632035306 0.67485205723600 0.81278025936814 126.904 > 105 113 Th 0.33333333333333 0.16666666666667 0.37500000000000 232.038 > 113 114 Th 0.83333333333333 0.16666666666667 0.37500000000000 232.038 > 113 115 Th 0.33333333333333 0.66666666666667 0.37500000000000 232.038 > 113 116 Th 0.83333333333333 0.66666666666667 0.37500000000000 232.038 > 113 117 Th 0.33333333333333 0.16666666666667 0.87500000000000 232.038 > 113 118 Th 0.83333333333333 0.16666666666667 0.87500000000000 232.038 > 113 119 Th 0.33333333333333 0.66666666666667 0.87500000000000 232.038 > 113 120 Th 0.83333333333333 0.66666666666667 0.87500000000000 232.038 > 113 121 Th 0.16666666666667 0.33333333333333 0.12500000000000 232.038 > 121 122 Th 0.66666666666667 0.33333333333333 0.12500000000000 232.038 > 121 123 Th 0.16666666666667 0.83333333333333 0.12500000000000 232.038 > 121 124 Th 0.66666666666667 0.83333333333333 0.12500000000000 232.038 > 121 125 Th 0.16666666666667 0.33333333333333 0.62500000000000 232.038 > 121 126 Th 0.66666666666667 0.33333333333333 0.62500000000000 232.038 > 121 127 Th 0.16666666666667 0.83333333333333 0.62500000000000 232.038 > 121 128 Th 0.66666666666667 0.83333333333333 0.62500000000000 232.038 > 121----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.2929086 -0.0000000 0.0000000 0.0000000 6.2929086 0.0000000 0.0000000 0.0000000 6.7573458-------------------------- Born effective charges -------------------------- 1 Sn 4.2243682 -0.7011620 0.0000000 0.7011620 4.2243682 0.0000000 -0.0000000 -0.0000000 4.3207406 2 Sn 4.2243682 0.7011620 0.0000000 -0.7011620 4.2243682 0.0000000 -0.0000000 -0.0000000 4.3207406 3 I -2.0251904 0.9847706 1.6043940 0.7139774 -1.2554269 -0.8910904 1.5352294 -1.0892904 -1.7906913 4 I -0.7122883 0.0440270 -0.0304901 -0.2267663 -2.5683290 1.8349912 0.1757385 1.8741929 -1.7906913 5 I -0.7122883 -0.0440270 -0.0304901 0.2267663 -2.5683290 -1.8349912 0.1757385 -1.8741929 -1.7906913 6 I -2.0251904 -0.9847706 1.6043940 -0.7139774 -1.2554269 0.8910904 1.5352294 1.0892904 -1.7906913 7 I -2.1834473 0.6226077 -1.5739039 0.8934010 -1.0971701 0.9439008 -1.7109679 0.7849025 -1.7906913 8 I -2.1834473 -0.6226077 -1.5739039 -0.8934010 -1.0971701 -0.9439008 -1.7109679 -0.7849025 -1.7906913 9 I -0.7122883 0.0440270 -0.0304901 -0.2267663 -2.5683290 1.8349912 0.1757385 1.8741929 -1.7906913 10 I -2.0251904 0.9847706 1.6043940 0.7139774 -1.2554269 -0.8910904 1.5352294 -1.0892904 -1.7906913 11 I -0.7122883 -0.0440270 -0.0304901 0.2267663 -2.5683290 -1.8349912 0.1757385 -1.8741929 -1.7906913 12 I -2.0251904 -0.9847706 1.6043940 -0.7139774 -1.2554269 0.8910904 1.5352294 1.0892904 -1.7906913 13 I -2.1834473 0.6226077 -1.5739039 0.8934010 -1.0971701 0.9439008 -1.7109679 0.7849025 -1.7906913 14 I -2.1834473 -0.6226077 -1.5739039 -0.8934010 -1.0971701 -0.9439008 -1.7109679 -0.7849025 -1.7906913 15 Th 5.6174837 -0.0000000 0.0000000 0.0000000 5.6174837 0.0000000 -0.0000000 -0.0000000 6.4234071 16 Th 5.6174837 -0.0000000 0.0000000 0.0000000 5.6174837 0.0000000 -0.0000000 -0.0000000 6.4234071----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 17, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 113, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000043 (yyy) -0.00000043 (yyy) -0.00000043 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000012 (yx) -0.00000012 (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 2026-01-08 07:34:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 07:34:08]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-31c (163)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.538597101084394 0.000000000000000 0.000000000000000 b -3.769298550542197 6.528616598434811 0.000000000000000 c 0.000000000000000 0.000000000000000 13.884018950000000Atomic positions (fractional): 1 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 2 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 3 I 0.65029588552800 0.99250852623413 0.62556051873629 126.904 4 I 0.00749147376587 0.65778735929387 0.62556051873629 126.904 5 I 0.34970411447200 0.34221264070613 0.12556051873629 126.904 6 I 0.65778735929387 0.00749147376587 0.12556051873629 126.904 7 I 0.99250852623413 0.65029588552800 0.12556051873629 126.904 8 I 0.65778735929387 0.65029588552800 0.37443948126371 126.904 9 I 0.99250852623413 0.34221264070613 0.37443948126371 126.904 10 I 0.34970411447200 0.00749147376587 0.37443948126371 126.904 11 I 0.65029588552800 0.65778735929387 0.87443948126371 126.904 12 I 0.34221264070613 0.99250852623413 0.87443948126371 126.904 13 I 0.00749147376587 0.34970411447200 0.87443948126371 126.904 14 I 0.34221264070613 0.34970411447200 0.62556051873629 126.904 15 Th 0.66666666666667 0.33333333333333 0.75000000000000 232.038 16 Th 0.33333333333333 0.66666666666667 0.25000000000000 232.038-------------------------------- supercell ---------------------------------Lattice vectors: a 15.077194202168789 0.000000000000000 0.000000000000000 b -7.538597101084394 13.057233196869621 0.000000000000000 c 0.000000000000000 0.000000000000000 27.768037899999999Atomic positions (fractional): 1 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 1 2 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 1 3 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 1 4 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 1 5 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 1 6 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 1 7 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 1 8 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 1 9 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 9 10 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 9 11 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 9 12 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 9 13 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 9 14 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 9 15 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 9 16 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 9 17 I 0.32514794276400 0.49625426311706 0.31278025936814 126.904 > 17 18 I 0.82514794276400 0.49625426311706 0.31278025936814 126.904 > 17 19 I 0.32514794276400 0.99625426311706 0.31278025936814 126.904 > 17 20 I 0.82514794276400 0.99625426311706 0.31278025936814 126.904 > 17 21 I 0.32514794276400 0.49625426311706 0.81278025936814 126.904 > 17 22 I 0.82514794276400 0.49625426311706 0.81278025936814 126.904 > 17 23 I 0.32514794276400 0.99625426311706 0.81278025936814 126.904 > 17 24 I 0.82514794276400 0.99625426311706 0.81278025936814 126.904 > 17 25 I 0.00374573688294 0.32889367964694 0.31278025936814 126.904 > 25 26 I 0.50374573688294 0.32889367964694 0.31278025936814 126.904 > 25 27 I 0.00374573688294 0.82889367964694 0.31278025936814 126.904 > 25 28 I 0.50374573688294 0.82889367964694 0.31278025936814 126.904 > 25 29 I 0.00374573688294 0.32889367964694 0.81278025936814 126.904 > 25 30 I 0.50374573688294 0.32889367964694 0.81278025936814 126.904 > 25 31 I 0.00374573688294 0.82889367964694 0.81278025936814 126.904 > 25 32 I 0.50374573688294 0.82889367964694 0.81278025936814 126.904 > 25 33 I 0.17485205723600 0.17110632035306 0.06278025936814 126.904 > 33 34 I 0.67485205723600 0.17110632035306 0.06278025936814 126.904 > 33 35 I 0.17485205723600 0.67110632035306 0.06278025936814 126.904 > 33 36 I 0.67485205723600 0.67110632035306 0.06278025936814 126.904 > 33 37 I 0.17485205723600 0.17110632035306 0.56278025936814 126.904 > 33 38 I 0.67485205723600 0.17110632035306 0.56278025936814 126.904 > 33 39 I 0.17485205723600 0.67110632035306 0.56278025936814 126.904 > 33 40 I 0.67485205723600 0.67110632035306 0.56278025936814 126.904 > 33 41 I 0.32889367964694 0.00374573688294 0.06278025936814 126.904 > 41 42 I 0.82889367964694 0.00374573688294 0.06278025936814 126.904 > 41 43 I 0.32889367964694 0.50374573688294 0.06278025936814 126.904 > 41 44 I 0.82889367964694 0.50374573688294 0.06278025936814 126.904 > 41 45 I 0.32889367964694 0.00374573688294 0.56278025936814 126.904 > 41 46 I 0.82889367964694 0.00374573688294 0.56278025936814 126.904 > 41 47 I 0.32889367964694 0.50374573688294 0.56278025936814 126.904 > 41 48 I 0.82889367964694 0.50374573688294 0.56278025936814 126.904 > 41 49 I 0.49625426311706 0.32514794276400 0.06278025936814 126.904 > 49 50 I 0.99625426311706 0.32514794276400 0.06278025936814 126.904 > 49 51 I 0.49625426311706 0.82514794276400 0.06278025936814 126.904 > 49 52 I 0.99625426311706 0.82514794276400 0.06278025936814 126.904 > 49 53 I 0.49625426311706 0.32514794276400 0.56278025936814 126.904 > 49 54 I 0.99625426311706 0.32514794276400 0.56278025936814 126.904 > 49 55 I 0.49625426311706 0.82514794276400 0.56278025936814 126.904 > 49 56 I 0.99625426311706 0.82514794276400 0.56278025936814 126.904 > 49 57 I 0.32889367964694 0.32514794276400 0.18721974063186 126.904 > 57 58 I 0.82889367964694 0.32514794276400 0.18721974063186 126.904 > 57 59 I 0.32889367964694 0.82514794276400 0.18721974063186 126.904 > 57 60 I 0.82889367964694 0.82514794276400 0.18721974063186 126.904 > 57 61 I 0.32889367964694 0.32514794276400 0.68721974063186 126.904 > 57 62 I 0.82889367964694 0.32514794276400 0.68721974063186 126.904 > 57 63 I 0.32889367964694 0.82514794276400 0.68721974063186 126.904 > 57 64 I 0.82889367964694 0.82514794276400 0.68721974063186 126.904 > 57 65 I 0.49625426311706 0.17110632035306 0.18721974063186 126.904 > 65 66 I 0.99625426311706 0.17110632035306 0.18721974063186 126.904 > 65 67 I 0.49625426311706 0.67110632035306 0.18721974063186 126.904 > 65 68 I 0.99625426311706 0.67110632035306 0.18721974063186 126.904 > 65 69 I 0.49625426311706 0.17110632035306 0.68721974063186 126.904 > 65 70 I 0.99625426311706 0.17110632035306 0.68721974063186 126.904 > 65 71 I 0.49625426311706 0.67110632035306 0.68721974063186 126.904 > 65 72 I 0.99625426311706 0.67110632035306 0.68721974063186 126.904 > 65 73 I 0.17485205723600 0.00374573688294 0.18721974063186 126.904 > 73 74 I 0.67485205723600 0.00374573688294 0.18721974063186 126.904 > 73 75 I 0.17485205723600 0.50374573688294 0.18721974063186 126.904 > 73 76 I 0.67485205723600 0.50374573688294 0.18721974063186 126.904 > 73 77 I 0.17485205723600 0.00374573688294 0.68721974063186 126.904 > 73 78 I 0.67485205723600 0.00374573688294 0.68721974063186 126.904 > 73 79 I 0.17485205723600 0.50374573688294 0.68721974063186 126.904 > 73 80 I 0.67485205723600 0.50374573688294 0.68721974063186 126.904 > 73 81 I 0.32514794276400 0.32889367964694 0.43721974063186 126.904 > 81 82 I 0.82514794276400 0.32889367964694 0.43721974063186 126.904 > 81 83 I 0.32514794276400 0.82889367964694 0.43721974063186 126.904 > 81 84 I 0.82514794276400 0.82889367964694 0.43721974063186 126.904 > 81 85 I 0.32514794276400 0.32889367964694 0.93721974063186 126.904 > 81 86 I 0.82514794276400 0.32889367964694 0.93721974063186 126.904 > 81 87 I 0.32514794276400 0.82889367964694 0.93721974063186 126.904 > 81 88 I 0.82514794276400 0.82889367964694 0.93721974063186 126.904 > 81 89 I 0.17110632035306 0.49625426311706 0.43721974063186 126.904 > 89 90 I 0.67110632035306 0.49625426311706 0.43721974063186 126.904 > 89 91 I 0.17110632035306 0.99625426311706 0.43721974063186 126.904 > 89 92 I 0.67110632035306 0.99625426311706 0.43721974063186 126.904 > 89 93 I 0.17110632035306 0.49625426311706 0.93721974063186 126.904 > 89 94 I 0.67110632035306 0.49625426311706 0.93721974063186 126.904 > 89 95 I 0.17110632035306 0.99625426311706 0.93721974063186 126.904 > 89 96 I 0.67110632035306 0.99625426311706 0.93721974063186 126.904 > 89 97 I 0.00374573688294 0.17485205723600 0.43721974063186 126.904 > 97 98 I 0.50374573688294 0.17485205723600 0.43721974063186 126.904 > 97 99 I 0.00374573688294 0.67485205723600 0.43721974063186 126.904 > 97 100 I 0.50374573688294 0.67485205723600 0.43721974063186 126.904 > 97 101 I 0.00374573688294 0.17485205723600 0.93721974063186 126.904 > 97 102 I 0.50374573688294 0.17485205723600 0.93721974063186 126.904 > 97 103 I 0.00374573688294 0.67485205723600 0.93721974063186 126.904 > 97 104 I 0.50374573688294 0.67485205723600 0.93721974063186 126.904 > 97 105 I 0.17110632035306 0.17485205723600 0.31278025936814 126.904 > 105 106 I 0.67110632035306 0.17485205723600 0.31278025936814 126.904 > 105 107 I 0.17110632035306 0.67485205723600 0.31278025936814 126.904 > 105 108 I 0.67110632035306 0.67485205723600 0.31278025936814 126.904 > 105 109 I 0.17110632035306 0.17485205723600 0.81278025936814 126.904 > 105 110 I 0.67110632035306 0.17485205723600 0.81278025936814 126.904 > 105 111 I 0.17110632035306 0.67485205723600 0.81278025936814 126.904 > 105 112 I 0.67110632035306 0.67485205723600 0.81278025936814 126.904 > 105 113 Th 0.33333333333333 0.16666666666667 0.37500000000000 232.038 > 113 114 Th 0.83333333333333 0.16666666666667 0.37500000000000 232.038 > 113 115 Th 0.33333333333333 0.66666666666667 0.37500000000000 232.038 > 113 116 Th 0.83333333333333 0.66666666666667 0.37500000000000 232.038 > 113 117 Th 0.33333333333333 0.16666666666667 0.87500000000000 232.038 > 113 118 Th 0.83333333333333 0.16666666666667 0.87500000000000 232.038 > 113 119 Th 0.33333333333333 0.66666666666667 0.87500000000000 232.038 > 113 120 Th 0.83333333333333 0.66666666666667 0.87500000000000 232.038 > 113 121 Th 0.16666666666667 0.33333333333333 0.12500000000000 232.038 > 121 122 Th 0.66666666666667 0.33333333333333 0.12500000000000 232.038 > 121 123 Th 0.16666666666667 0.83333333333333 0.12500000000000 232.038 > 121 124 Th 0.66666666666667 0.83333333333333 0.12500000000000 232.038 > 121 125 Th 0.16666666666667 0.33333333333333 0.62500000000000 232.038 > 121 126 Th 0.66666666666667 0.33333333333333 0.62500000000000 232.038 > 121 127 Th 0.16666666666667 0.83333333333333 0.62500000000000 232.038 > 121 128 Th 0.66666666666667 0.83333333333333 0.62500000000000 232.038 > 121----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.2929086 -0.0000000 0.0000000 0.0000000 6.2929086 0.0000000 0.0000000 0.0000000 6.7573458-------------------------- Born effective charges -------------------------- 1 Sn 4.2243682 -0.7011620 0.0000000 0.7011620 4.2243682 0.0000000 -0.0000000 -0.0000000 4.3207406 2 Sn 4.2243682 0.7011620 0.0000000 -0.7011620 4.2243682 0.0000000 -0.0000000 -0.0000000 4.3207406 3 I -2.0251904 0.9847706 1.6043940 0.7139774 -1.2554269 -0.8910904 1.5352294 -1.0892904 -1.7906913 4 I -0.7122883 0.0440270 -0.0304901 -0.2267663 -2.5683290 1.8349912 0.1757385 1.8741929 -1.7906913 5 I -0.7122883 -0.0440270 -0.0304901 0.2267663 -2.5683290 -1.8349912 0.1757385 -1.8741929 -1.7906913 6 I -2.0251904 -0.9847706 1.6043940 -0.7139774 -1.2554269 0.8910904 1.5352294 1.0892904 -1.7906913 7 I -2.1834473 0.6226077 -1.5739039 0.8934010 -1.0971701 0.9439008 -1.7109679 0.7849025 -1.7906913 8 I -2.1834473 -0.6226077 -1.5739039 -0.8934010 -1.0971701 -0.9439008 -1.7109679 -0.7849025 -1.7906913 9 I -0.7122883 0.0440270 -0.0304901 -0.2267663 -2.5683290 1.8349912 0.1757385 1.8741929 -1.7906913 10 I -2.0251904 0.9847706 1.6043940 0.7139774 -1.2554269 -0.8910904 1.5352294 -1.0892904 -1.7906913 11 I -0.7122883 -0.0440270 -0.0304901 0.2267663 -2.5683290 -1.8349912 0.1757385 -1.8741929 -1.7906913 12 I -2.0251904 -0.9847706 1.6043940 -0.7139774 -1.2554269 0.8910904 1.5352294 1.0892904 -1.7906913 13 I -2.1834473 0.6226077 -1.5739039 0.8934010 -1.0971701 0.9439008 -1.7109679 0.7849025 -1.7906913 14 I -2.1834473 -0.6226077 -1.5739039 -0.8934010 -1.0971701 -0.9439008 -1.7109679 -0.7849025 -1.7906913 15 Th 5.6174837 -0.0000000 0.0000000 0.0000000 5.6174837 0.0000000 -0.0000000 -0.0000000 6.4234071 16 Th 5.6174837 -0.0000000 0.0000000 0.0000000 5.6174837 0.0000000 -0.0000000 -0.0000000 6.4234071----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000043 (yyy) -0.00000043 (yyy) -0.00000043 (yyy)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 8 4 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.47, Number of G-points: 313, Lambda: 0.12Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/35) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.847 ( 0.000 0.000 0.000) 0.000 0.867 ( 0.000 0.000 0.000) 0.000 0.867 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.091 ( 0.000 0.000 0.000) 0.000 1.211 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.525 ( 0.000 0.000 0.000) 0.000 2.525 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.271 ( 0.000 0.000 0.000) 0.000 4.972 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/35) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.092 ( 5.759 3.325 0.000) 6.650 0.298 ( 12.384 7.150 0.000) 14.300 0.353 ( 15.300 8.833 0.000) 17.667 0.697 ( -1.467 -0.847 0.000) 1.694 0.710 ( 0.907 0.523 0.000) 1.047 0.719 ( 0.516 0.298 0.000) 0.595 0.785 ( 2.321 1.340 0.000) 2.680 0.860 ( -0.285 -0.165 0.000) 0.329 0.895 ( 1.596 0.921 0.000) 1.843 0.943 ( 5.542 3.199 0.000) 6.399 1.043 ( -2.999 -1.732 0.000) 3.463 1.064 ( 0.309 0.178 0.000) 0.356 1.069 ( 0.070 0.041 0.000) 0.081 1.154 ( -5.066 -2.925 0.000) 5.850 1.180 ( -4.129 -2.384 0.000) 4.768 1.191 ( -2.423 -1.399 0.000) 2.798 1.207 ( -1.532 -0.885 0.000) 1.769 1.237 ( -1.453 -0.839 0.000) 1.678 1.289 ( -1.578 -0.911 0.000) 1.822 1.314 ( -2.160 -1.247 0.000) 2.494 1.368 ( 1.524 0.880 0.000) 1.760 1.370 ( 1.040 0.600 0.000) 1.200 1.375 ( 1.591 0.919 0.000) 1.837 1.503 ( -0.490 -0.283 0.000) 0.566 1.892 ( 2.741 1.582 0.000) 3.165 1.894 ( 2.385 1.377 0.000) 2.754 2.049 ( -0.627 -0.362 0.000) 0.724 2.137 ( -4.134 -2.386 0.000) 4.773 2.194 ( -3.841 -2.217 0.000) 4.435 2.208 ( -4.077 -2.354 0.000) 4.708 2.532 ( -0.668 -0.386 0.000) 0.772 2.635 ( 1.357 0.783 0.000) 1.567 2.732 ( -1.292 -0.746 0.000) 1.492 2.734 ( -0.208 -0.120 0.000) 0.240 2.987 ( -3.331 -1.923 0.000) 3.847 3.027 ( 2.473 1.428 0.000) 2.855 3.066 ( 6.496 3.750 0.000) 7.500 3.253 ( -4.797 -2.769 0.000) 5.539 3.321 ( -4.203 -2.426 0.000) 4.853 3.366 ( -1.397 -0.806 0.000) 1.613 3.997 ( 3.470 2.003 0.000) 4.006 4.044 ( -5.632 -3.251 0.000) 6.503 4.084 ( -1.206 -0.696 0.000) 1.392 4.133 ( 0.738 0.426 0.000) 0.852 4.140 ( -1.017 -0.587 0.000) 1.175 4.323 ( 1.618 0.934 0.000) 1.869 4.698 ( -0.165 -0.095 0.000) 0.190 4.877 ( -8.230 -4.752 0.000) 9.503======================= Grid point 2 (3/35) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.259 ( 8.959 5.173 0.000) 10.345 0.522 ( 7.211 4.164 0.000) 8.327 0.651 ( 10.507 6.066 0.000) 12.132 0.687 ( 1.000 0.578 0.000) 1.155 0.749 ( 2.950 1.703 0.000) 3.406 0.754 ( 2.220 1.282 0.000) 2.563 0.835 ( 1.995 1.152 0.000) 2.304 0.854 ( -0.356 -0.206 0.000) 0.411 0.926 ( -0.070 -0.040 0.000) 0.081 0.953 ( -3.521 -2.033 0.000) 4.066 1.019 ( -5.047 -2.914 0.000) 5.827 1.044 ( -2.300 -1.328 0.000) 2.656 1.056 ( -1.897 -1.095 0.000) 2.191 1.058 ( 2.505 1.446 0.000) 2.892 1.118 ( -3.846 -2.220 0.000) 4.441 1.118 ( -0.325 -0.187 0.000) 0.375 1.177 ( -1.267 -0.731 0.000) 1.462 1.209 ( -1.496 -0.864 0.000) 1.727 1.256 ( -2.718 -1.569 0.000) 3.139 1.270 ( 0.703 0.406 0.000) 0.811 1.362 ( -0.901 -0.520 0.000) 1.040 1.394 ( 0.636 0.367 0.000) 0.735 1.403 ( -0.233 -0.134 0.000) 0.269 1.485 ( -1.158 -0.669 0.000) 1.338 1.918 ( -0.263 -0.152 0.000) 0.304 1.951 ( 2.057 1.187 0.000) 2.375 1.994 ( -4.830 -2.789 0.000) 5.577 2.037 ( -3.408 -1.968 0.000) 3.936 2.163 ( 1.087 0.627 0.000) 1.255 2.179 ( 2.705 1.562 0.000) 3.124 2.487 ( -2.947 -1.701 0.000) 3.403 2.656 ( -1.317 -0.760 0.000) 1.521 2.695 ( -0.422 -0.244 0.000) 0.488 2.738 ( 0.742 0.428 0.000) 0.857 2.836 ( -10.020 -5.785 0.000) 11.570 3.078 ( 1.281 0.740 0.000) 1.479 3.142 ( -5.043 -2.911 0.000) 5.823 3.198 ( -4.989 -2.881 0.000) 5.761 3.247 ( 7.501 4.331 0.000) 8.661 3.355 ( 1.586 0.916 0.000) 1.831 3.956 ( -2.271 -1.311 0.000) 2.622 4.038 ( -0.700 -0.404 0.000) 0.809 4.096 ( 2.197 1.269 0.000) 2.537 4.118 ( -0.089 -0.051 0.000) 0.102 4.125 ( -1.610 -0.929 0.000) 1.859 4.327 ( -1.050 -0.606 0.000) 1.212 4.637 ( -12.553 -7.248 0.000) 14.495 4.684 ( -1.039 -0.600 0.000) 1.200======================= Grid point 3 (4/35) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.460 ( 8.518 4.918 0.000) 9.836 0.610 ( 1.480 0.854 0.000) 1.708 0.727 ( 1.480 0.855 0.000) 1.709 0.764 ( 1.145 0.661 0.000) 1.323 0.794 ( -0.192 -0.111 0.000) 0.222 0.814 ( -3.192 -1.843 0.000) 3.685 0.830 ( -0.956 -0.552 0.000) 1.104 0.852 ( 1.703 0.983 0.000) 1.967 0.897 ( -0.665 -0.384 0.000) 0.768 0.915 ( 1.339 0.773 0.000) 1.546 0.927 ( -1.223 -0.706 0.000) 1.412 1.012 ( -0.975 -0.563 0.000) 1.126 1.049 ( 0.324 0.187 0.000) 0.374 1.071 ( 0.593 0.343 0.000) 0.685 1.072 ( -1.908 -1.101 0.000) 2.203 1.114 ( -0.414 -0.239 0.000) 0.478 1.143 ( -1.367 -0.789 0.000) 1.578 1.162 ( -2.384 -1.377 0.000) 2.753 1.225 ( 0.368 0.212 0.000) 0.425 1.320 ( 3.007 1.736 0.000) 3.472 1.334 ( -1.312 -0.757 0.000) 1.515 1.373 ( -2.055 -1.187 0.000) 2.373 1.393 ( -0.522 -0.301 0.000) 0.603 1.456 ( -1.363 -0.787 0.000) 1.573 1.890 ( -3.660 -2.113 0.000) 4.226 1.905 ( -0.506 -0.292 0.000) 0.584 1.962 ( -0.564 -0.326 0.000) 0.652 2.029 ( 1.884 1.088 0.000) 2.175 2.223 ( 3.503 2.022 0.000) 4.045 2.275 ( 4.897 2.827 0.000) 5.655 2.421 ( -2.685 -1.550 0.000) 3.100 2.591 ( -3.119 -1.801 0.000) 3.601 2.592 ( -10.134 -5.851 0.000) 11.702 2.707 ( 0.498 0.287 0.000) 0.575 2.771 ( 1.615 0.932 0.000) 1.865 3.027 ( -4.662 -2.691 0.000) 5.383 3.067 ( -5.337 -3.082 0.000) 6.163 3.095 ( 0.273 0.158 0.000) 0.315 3.414 ( 2.520 1.455 0.000) 2.910 3.428 ( 7.394 4.269 0.000) 8.538 3.948 ( 1.739 1.004 0.000) 2.007 4.026 ( -0.118 -0.068 0.000) 0.136 4.078 ( -2.209 -1.275 0.000) 2.551 4.091 ( -0.553 -0.320 0.000) 0.639 4.152 ( 0.123 0.071 0.000) 0.142 4.273 ( -3.736 -2.157 0.000) 4.314 4.377 ( -9.157 -5.287 0.000) 10.574 4.662 ( -0.756 -0.437 0.000) 0.873======================= Grid point 4 (5/35) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.598 ( -0.000 -0.000 0.000) 0.000 0.602 ( 0.000 0.000 0.000) 0.000 0.727 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 0.743 ( 0.000 0.000 0.000) 0.000 0.806 ( 0.000 0.000 0.000) 0.000 0.838 ( 0.000 0.000 0.000) 0.000 0.862 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 0.000) 0.000 0.927 ( 0.000 0.000 0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 1.023 ( -0.000 -0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.041 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.101 ( -0.000 -0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.328 ( -0.000 -0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.433 ( -0.000 -0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.998 ( -0.000 -0.000 0.000) 0.000 4.029 ( -0.000 -0.000 0.000) 0.000 4.041 ( 0.000 0.000 0.000) 0.000 4.085 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.290 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000======================= Grid point 10 (6/35) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.347 ( 4.991 8.644 -10.519) 14.501 0.350 ( 5.301 9.182 -5.857) 12.112 0.601 ( 6.409 11.100 4.899) 13.722 0.685 ( 0.493 0.855 -0.081) 0.990 0.737 ( 1.368 2.369 1.035) 2.925 0.741 ( 1.048 1.815 -1.902) 2.830 0.810 ( 0.657 1.137 -0.798) 1.537 0.888 ( 0.168 0.291 -3.214) 3.231 0.892 ( 0.760 1.316 0.068) 1.521 0.986 ( -1.983 -3.435 -1.667) 4.302 1.025 ( 1.626 2.816 3.733) 4.951 1.049 ( -3.370 -5.837 -5.089) 8.446 1.063 ( -0.641 -1.110 4.425) 4.607 1.069 ( -0.902 -1.562 3.126) 3.609 1.106 ( -1.994 -3.454 4.355) 5.905 1.164 ( -0.707 -1.225 1.364) 1.965 1.194 ( -0.562 -0.974 -1.988) 2.284 1.208 ( -0.835 -1.447 -1.764) 2.430 1.266 ( -0.615 -1.066 1.340) 1.820 1.276 ( -1.412 -2.446 -0.949) 2.979 1.369 ( -0.115 -0.199 -1.718) 1.733 1.380 ( 0.166 0.288 0.060) 0.338 1.412 ( 0.875 1.515 -0.172) 1.757 1.490 ( -0.668 -1.156 0.134) 1.342 1.911 ( 0.161 0.279 -1.537) 1.570 1.932 ( 0.365 0.632 4.298) 4.359 2.050 ( 0.031 0.054 -5.421) 5.421 2.079 ( -1.833 -3.175 8.059) 8.854 2.133 ( -1.509 -2.613 -1.630) 3.430 2.136 ( -1.239 -2.146 -1.919) 3.134 2.580 ( 1.179 2.043 0.096) 2.361 2.609 ( -0.776 -1.344 -5.495) 5.709 2.701 ( -1.496 -2.592 -1.132) 3.200 2.733 ( 0.137 0.238 0.346) 0.442 2.900 ( -4.311 -7.466 1.947) 8.838 3.073 ( 1.073 1.858 4.931) 5.377 3.155 ( -2.731 -4.729 9.250) 10.742 3.167 ( 2.755 4.771 0.128) 5.511 3.283 ( 0.295 0.511 -7.141) 7.166 3.352 ( -1.546 -2.677 -5.589) 6.387 3.903 ( -2.266 -3.926 -6.257) 7.727 4.020 ( -2.647 -4.585 -4.008) 6.641 4.074 ( -0.784 -1.358 -0.391) 1.616 4.126 ( 2.686 4.652 3.802) 6.581 4.219 ( 1.897 3.287 4.981) 6.262 4.318 ( -1.206 -2.089 3.088) 3.918 4.687 ( -0.615 -1.066 -0.490) 1.324 4.710 ( -6.887 -11.929 0.186) 13.776======================= Grid point 11 (7/35) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.452 ( 1.792 10.802 -7.074) 13.036 0.561 ( 6.697 2.279 -3.953) 8.104 0.711 ( 2.310 2.633 -2.799) 4.484 0.742 ( 2.329 2.333 2.631) 4.218 0.775 ( 1.623 0.784 -3.330) 3.786 0.809 ( -0.864 -2.820 -1.262) 3.208 0.830 ( 2.504 4.394 1.495) 5.274 0.860 ( -0.523 -2.214 -1.670) 2.822 0.913 ( -2.276 -0.253 -1.061) 2.524 0.926 ( -0.236 2.109 -1.264) 2.470 0.978 ( -4.071 -1.023 3.452) 5.435 1.014 ( 0.968 -1.382 -0.481) 1.754 1.022 ( -0.848 -2.582 0.708) 2.808 1.040 ( 0.412 -3.137 2.480) 4.020 1.076 ( -0.539 -1.408 3.209) 3.546 1.129 ( -2.028 -0.856 1.626) 2.737 1.177 ( -1.275 0.414 0.311) 1.376 1.190 ( -0.920 -0.377 -0.914) 1.350 1.232 ( -1.610 -0.002 -0.863) 1.826 1.279 ( 2.824 0.200 -0.641) 2.903 1.357 ( -1.607 -0.350 -1.356) 2.132 1.370 ( -0.266 -1.303 -0.587) 1.454 1.419 ( -1.241 0.385 0.661) 1.458 1.461 ( -0.888 -1.872 0.131) 2.076 1.907 ( -0.909 -1.888 1.643) 2.663 1.916 ( 0.103 -0.112 2.385) 2.390 2.000 ( -3.952 0.643 -4.886) 6.317 2.036 ( -1.579 0.567 1.856) 2.502 2.146 ( 4.009 -1.077 -4.385) 6.038 2.177 ( 5.596 -1.015 3.234) 6.543 2.531 ( -5.936 3.701 -4.516) 8.326 2.597 ( -3.301 -5.492 -4.331) 7.734 2.677 ( 2.615 -0.963 -0.984) 2.955 2.722 ( -6.937 -2.991 2.433) 7.936 2.755 ( 0.453 -0.356 1.572) 1.674 3.014 ( -1.610 -6.273 5.858) 8.732 3.125 ( -3.109 3.522 4.515) 6.516 3.203 ( -7.198 -0.144 -6.681) 9.822 3.296 ( 6.663 0.254 6.829) 9.544 3.372 ( 4.961 -0.345 -6.422) 8.122 3.889 ( 2.368 -0.741 -7.912) 8.292 3.964 ( 2.817 -5.830 -3.373) 7.301 4.050 ( -0.951 -0.111 3.115) 3.258 4.181 ( -2.597 4.666 2.215) 5.781 4.222 ( -4.223 0.705 5.185) 6.724 4.290 ( 0.963 -0.900 1.836) 2.260 4.460 ( -8.789 -10.067 -0.288) 13.367 4.655 ( -0.930 -2.707 0.348) 2.883======================= Grid point 12 (8/35) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.574 ( 2.960 3.563 -4.538) 6.485 0.634 ( 0.032 3.250 -2.643) 4.189 0.745 ( -0.310 1.639 1.158) 2.031 0.754 ( -1.142 0.747 -2.027) 2.444 0.790 ( -1.671 0.989 0.438) 1.991 0.803 ( 0.017 -0.149 -3.892) 3.895 0.829 ( -0.306 -0.685 3.201) 3.288 0.860 ( -1.403 -0.016 2.684) 3.028 0.892 ( 1.766 -0.285 -1.876) 2.592 0.912 ( -0.910 -0.308 -0.840) 1.276 0.957 ( 0.018 1.610 -0.013) 1.610 0.999 ( 1.276 -0.894 -0.458) 1.624 1.020 ( 0.316 -2.112 -2.869) 3.577 1.042 ( -1.367 -1.349 1.833) 2.655 1.053 ( 2.157 -1.853 3.993) 4.902 1.088 ( -0.869 -2.415 -0.114) 2.569 1.155 ( -1.244 1.238 2.774) 3.283 1.177 ( -1.884 2.378 -3.452) 4.595 1.243 ( 1.090 1.651 -0.741) 2.113 1.318 ( 0.024 -1.415 -1.016) 1.742 1.337 ( 0.929 0.390 -1.494) 1.802 1.358 ( 0.050 0.404 0.142) 0.431 1.388 ( -1.318 -0.869 0.701) 1.727 1.429 ( -0.647 -2.120 0.715) 2.329 1.873 ( -1.755 0.734 -0.277) 1.922 1.926 ( -0.913 2.716 3.460) 4.492 1.959 ( -1.264 -0.100 -3.171) 3.415 2.045 ( 1.162 0.190 -0.648) 1.344 2.202 ( 4.695 -3.693 -4.964) 7.767 2.246 ( 4.819 -4.360 4.532) 7.923 2.466 ( -3.513 -2.186 -4.581) 6.173 2.492 ( -3.734 2.430 -4.319) 6.205 2.606 ( -4.749 2.055 3.539) 6.269 2.712 ( 0.253 1.451 -1.478) 2.086 2.779 ( 1.513 -0.670 1.845) 2.478 2.969 ( 0.873 -0.675 1.196) 1.628 3.057 ( -7.432 0.013 -6.188) 9.671 3.110 ( -1.283 0.410 2.421) 2.771 3.378 ( 4.606 -4.968 -3.254) 7.516 3.463 ( 5.507 -0.700 5.467) 7.792 3.936 ( 3.501 -0.117 -1.698) 3.893 3.993 ( 3.230 -2.647 0.200) 4.181 4.043 ( -0.410 0.007 5.250) 5.266 4.118 ( -3.222 -3.826 6.154) 7.930 4.164 ( -3.774 4.750 0.394) 6.080 4.247 ( -5.032 -1.831 -8.262) 9.846 4.332 ( -1.363 1.707 0.904) 2.364 4.620 ( 1.068 -4.005 1.763) 4.505======================= Grid point 19 (9/35) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.569 ( 1.736 3.007 -5.577) 6.569 0.651 ( 2.051 3.553 -3.517) 5.404 0.761 ( 0.343 0.595 0.438) 0.815 0.776 ( 1.891 3.275 -1.789) 4.183 0.784 ( 1.029 1.783 0.854) 2.228 0.791 ( 0.492 0.852 -3.999) 4.118 0.836 ( 0.026 0.044 -1.952) 1.952 0.868 ( 0.292 0.506 -0.252) 0.636 0.895 ( -0.730 -1.264 2.132) 2.584 0.943 ( -1.903 -3.296 1.574) 4.119 0.959 ( -0.981 -1.699 -2.469) 3.153 0.987 ( 0.472 0.818 1.380) 1.672 1.003 ( 0.022 0.039 0.254) 0.258 1.013 ( -0.435 -0.754 1.235) 1.511 1.039 ( -0.586 -1.015 1.971) 2.293 1.089 ( -1.690 -2.927 2.966) 4.496 1.174 ( 0.010 0.017 -0.515) 0.516 1.204 ( 0.685 1.187 -1.288) 1.880 1.266 ( 0.980 1.698 -1.655) 2.566 1.272 ( 0.352 0.609 -1.785) 1.919 1.339 ( -0.111 -0.192 1.356) 1.374 1.363 ( -0.407 -0.705 -3.066) 3.172 1.407 ( -0.960 -1.664 2.047) 2.807 1.415 ( -1.493 -2.586 0.046) 2.986 1.891 ( 0.393 0.681 -1.024) 1.291 1.954 ( 1.791 3.102 4.676) 5.890 1.997 ( -0.924 -1.601 -5.095) 5.420 2.027 ( 0.019 0.033 -2.116) 2.116 2.141 ( -0.477 -0.826 1.255) 1.576 2.153 ( -0.645 -1.117 0.240) 1.312 2.478 ( -3.042 -5.269 -6.126) 8.634 2.548 ( -0.779 -1.349 -6.677) 6.856 2.669 ( -0.476 -0.825 4.908) 5.000 2.743 ( 2.670 4.624 -1.105) 5.452 2.746 ( -0.354 -0.614 2.225) 2.335 2.944 ( -0.257 -0.445 0.641) 0.821 3.123 ( -2.484 -4.303 -1.994) 5.354 3.218 ( -1.457 -2.523 -3.784) 4.776 3.221 ( -1.729 -2.995 -5.363) 6.381 3.399 ( 2.335 4.045 10.597) 11.581 3.907 ( 0.250 0.432 2.571) 2.619 3.943 ( 2.033 3.521 -5.038) 6.474 4.046 ( -0.094 -0.163 4.026) 4.031 4.131 ( -4.024 -6.969 9.441) 12.406 4.235 ( -0.309 -0.535 -5.508) 5.542 4.314 ( 0.955 1.653 0.395) 1.950 4.320 ( -1.559 -2.701 -1.888) 3.645 4.583 ( -2.501 -4.332 2.134) 5.438======================= Grid point 20 (10/35) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.608 ( -0.883 1.529 -5.171) 5.464 0.656 ( 0.738 -1.278 -4.369) 4.612 0.792 ( -0.276 0.478 0.512) 0.753 0.797 ( -0.151 0.262 -0.721) 0.782 0.814 ( -1.196 2.071 3.178) 3.977 0.820 ( -0.931 1.612 2.342) 2.991 0.837 ( -2.077 3.598 -3.379) 5.355 0.857 ( 0.006 -0.010 6.790) 6.790 0.883 ( 0.531 -0.919 -1.721) 2.022 0.900 ( 0.151 -0.261 -2.754) 2.771 0.971 ( 0.853 -1.477 -4.776) 5.071 0.971 ( -0.094 0.163 -4.219) 4.224 0.999 ( 0.025 -0.044 0.444) 0.447 1.019 ( 0.679 -1.175 3.977) 4.202 1.031 ( 0.544 -0.942 2.583) 2.803 1.032 ( 1.196 -2.072 1.863) 3.032 1.184 ( -0.824 1.427 -0.651) 1.772 1.207 ( -0.138 0.239 -2.822) 2.835 1.279 ( -1.278 2.213 -1.044) 2.761 1.315 ( -0.360 0.623 -2.240) 2.353 1.333 ( 0.620 -1.073 -2.524) 2.812 1.358 ( 0.524 -0.908 0.699) 1.260 1.367 ( 0.075 -0.130 0.901) 0.914 1.387 ( 1.004 -1.738 2.080) 2.890 1.912 ( -1.503 2.604 -3.017) 4.259 1.959 ( -0.056 0.097 -4.860) 4.861 2.002 ( -2.490 4.313 7.681) 9.154 2.038 ( 0.275 -0.476 -4.191) 4.227 2.113 ( 2.339 -4.051 -2.871) 5.489 2.142 ( 3.173 -5.496 4.940) 8.042 2.428 ( 0.481 -0.834 -6.286) 6.359 2.528 ( -0.206 0.357 -6.577) 6.589 2.658 ( -1.847 3.199 4.929) 6.160 2.738 ( 1.819 -3.151 3.617) 5.130 2.806 ( -4.251 7.364 -2.110) 8.761 2.968 ( 1.953 -3.383 -3.090) 4.980 3.068 ( -2.062 3.572 -8.375) 9.335 3.105 ( -0.250 0.433 -0.824) 0.964 3.234 ( 5.244 -9.082 -7.455) 12.867 3.459 ( -0.388 0.673 15.551) 15.570 3.946 ( 0.868 -1.504 6.604) 6.829 3.948 ( 0.025 -0.044 4.858) 4.858 4.042 ( -0.092 0.159 3.576) 3.581 4.055 ( 0.912 -1.579 4.352) 4.718 4.227 ( -0.366 0.635 -9.403) 9.432 4.283 ( -3.181 5.510 -1.973) 6.662 4.352 ( 0.378 -0.654 -3.299) 3.385 4.527 ( 2.495 -4.321 4.592) 6.781======================= Grid point 73 (11/35) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.214 ( 0.000 -0.000 11.712) 11.712 0.214 ( 0.000 0.000 11.712) 11.712 0.245 ( 0.000 0.000 20.900) 20.900 0.595 ( 0.000 -0.000 -8.451) 8.451 0.595 ( 0.000 0.000 -8.451) 8.451 0.819 ( 0.000 -0.000 4.253) 4.253 0.819 ( 0.000 0.000 4.253) 4.253 0.902 ( 0.000 -0.000 3.492) 3.492 0.902 ( 0.000 0.000 3.492) 3.492 0.907 ( 0.000 0.000 4.524) 4.524 0.965 ( 0.000 0.000 -11.160) 11.160 1.009 ( 0.000 -0.000 -4.038) 4.038 1.009 ( 0.000 0.000 -4.038) 4.038 1.145 ( 0.000 -0.000 -6.691) 6.691 1.145 ( 0.000 0.000 -6.691) 6.691 1.202 ( 0.000 0.000 -4.465) 4.465 1.293 ( 0.000 -0.000 -0.720) 0.720 1.293 ( 0.000 -0.000 3.079) 3.079 1.293 ( 0.000 0.000 2.101) 2.101 1.346 ( -0.000 0.000 3.826) 3.826 1.355 ( 0.000 -0.000 0.463) 0.463 1.355 ( 0.000 0.000 0.463) 0.463 1.372 ( 0.000 0.000 -3.396) 3.396 1.488 ( 0.000 0.000 -2.293) 2.293 1.916 ( 0.000 0.000 6.049) 6.049 1.916 ( -0.000 0.000 6.049) 6.049 2.062 ( 0.000 0.000 0.450) 0.450 2.129 ( 0.000 0.000 -4.549) 4.549 2.191 ( 0.000 -0.000 -6.943) 6.943 2.191 ( 0.000 0.000 -6.943) 6.943 2.573 ( 0.000 -0.000 4.501) 4.501 2.573 ( -0.000 0.000 4.501) 4.501 2.724 ( 0.000 -0.000 -2.261) 2.261 2.724 ( 0.000 0.000 -2.261) 2.261 3.038 ( 0.000 0.000 2.001) 2.001 3.056 ( -0.000 0.000 6.755) 6.755 3.056 ( 0.000 0.000 6.755) 6.755 3.321 ( 0.000 -0.000 -5.309) 5.309 3.321 ( 0.000 0.000 -5.309) 5.309 3.356 ( 0.000 -0.000 -10.734) 10.734 4.000 ( 0.000 -0.000 4.556) 4.556 4.000 ( -0.000 0.000 4.556) 4.556 4.038 ( 0.000 0.000 -6.583) 6.583 4.137 ( 0.000 0.000 -1.771) 1.771 4.137 ( 0.000 0.000 -1.771) 1.771 4.144 ( 0.000 -0.000 -11.388) 11.388 4.774 ( 0.000 0.000 -11.802) 11.802 4.828 ( 0.000 -0.000 -13.298) 13.298======================= Grid point 74 (12/35) =======================q-point: ( 0.12 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.227 ( 9.536 -3.841 11.445) 15.384 0.268 ( 10.874 -3.374 8.232) 14.050 0.475 ( 8.652 12.241 7.564) 16.790 0.611 ( 1.133 0.881 -7.146) 7.289 0.649 ( 4.651 1.588 -5.807) 7.608 0.769 ( -3.139 0.475 4.067) 5.160 0.827 ( 1.271 -1.429 2.585) 3.215 0.860 ( -0.392 -0.860 0.494) 1.066 0.905 ( 2.093 -2.675 3.377) 4.790 0.932 ( -1.488 -2.118 -8.451) 8.839 1.013 ( -0.334 2.317 -3.879) 4.530 1.027 ( 1.534 2.644 0.725) 3.141 1.047 ( 3.475 4.454 0.769) 5.701 1.055 ( -3.453 -4.106 -7.911) 9.559 1.149 ( -3.541 2.126 -5.890) 7.194 1.198 ( -1.994 -1.140 0.560) 2.364 1.215 ( -2.419 -1.314 1.401) 3.089 1.272 ( -1.227 -1.805 3.051) 3.751 1.313 ( -2.830 -2.062 -1.646) 3.869 1.334 ( -0.351 -0.302 1.705) 1.767 1.357 ( -0.017 0.370 0.637) 0.737 1.371 ( 1.632 0.016 0.250) 1.651 1.376 ( 1.461 0.367 0.022) 1.507 1.482 ( -0.547 -0.233 -2.298) 2.374 1.865 ( -0.142 -0.485 1.257) 1.355 1.983 ( -1.340 1.994 3.742) 4.447 2.047 ( -3.289 -1.322 -2.544) 4.364 2.080 ( -0.638 -0.019 -1.613) 1.735 2.144 ( 1.015 -0.272 -2.661) 2.861 2.237 ( -2.748 -0.561 0.201) 2.812 2.554 ( 1.484 -3.484 0.476) 3.817 2.591 ( 2.891 0.458 2.163) 3.640 2.699 ( -1.984 -1.222 -3.705) 4.377 2.721 ( 0.074 0.009 -1.749) 1.751 2.967 ( -2.478 -1.856 -0.976) 3.247 3.042 ( -2.963 5.511 4.930) 7.966 3.153 ( -9.620 1.192 -7.106) 12.019 3.172 ( 4.558 -0.676 6.369) 7.861 3.331 ( 4.645 -5.258 -3.621) 7.895 3.377 ( -1.349 -1.901 -0.017) 2.331 3.931 ( -3.207 -6.825 -6.115) 9.709 4.000 ( 0.718 -2.050 -0.289) 2.191 4.018 ( 1.418 -2.785 -7.695) 8.306 4.077 ( -1.398 5.485 1.234) 5.793 4.166 ( 0.999 3.050 -0.242) 3.219 4.273 ( 1.593 4.827 -4.635) 6.879 4.730 ( -2.550 -1.853 -3.392) 4.631 4.762 ( -5.529 -3.174 -9.987) 11.848======================= Grid point 75 (13/35) =======================q-point: ( 0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.350 ( 11.137 -3.882 8.338) 14.444 0.474 ( 11.300 0.670 -0.749) 11.345 0.643 ( 1.505 1.000 -3.662) 4.084 0.706 ( 6.604 6.681 2.249) 9.659 0.739 ( 4.282 1.310 -1.061) 4.602 0.761 ( 1.530 0.651 0.962) 1.921 0.837 ( 0.774 -0.924 -2.508) 2.783 0.847 ( 0.273 -1.445 -0.713) 1.634 0.875 ( -2.489 -4.816 -6.191) 8.229 0.903 ( -0.982 0.225 1.895) 2.146 0.980 ( 1.641 -0.718 -1.463) 2.313 1.038 ( -0.966 2.777 -3.355) 4.461 1.045 ( -1.343 0.142 -2.058) 2.461 1.086 ( -3.046 0.851 -2.387) 3.962 1.120 ( -4.669 -0.310 3.387) 5.776 1.153 ( -1.286 -0.251 0.160) 1.320 1.170 ( -1.833 3.114 3.897) 5.314 1.235 ( -1.173 -2.199 -0.343) 2.516 1.245 ( -0.967 -2.314 1.093) 2.736 1.316 ( -0.636 -0.720 3.632) 3.757 1.358 ( 0.341 -1.881 -0.404) 1.954 1.379 ( 0.483 0.761 -0.829) 1.225 1.402 ( -0.226 0.005 -0.431) 0.487 1.462 ( -1.289 -0.636 -2.415) 2.810 1.890 ( 1.686 0.763 -1.621) 2.460 1.926 ( -2.879 -0.306 -2.483) 3.814 1.987 ( -3.564 1.648 0.523) 3.961 2.077 ( 1.465 -2.461 -0.944) 3.016 2.141 ( -3.200 -3.817 2.591) 5.614 2.220 ( 2.844 3.865 2.433) 5.380 2.542 ( 1.611 -4.339 4.777) 6.652 2.639 ( -1.678 -3.333 -2.285) 4.376 2.656 ( 2.175 0.436 -1.577) 2.722 2.732 ( 0.565 0.831 -1.371) 1.700 2.878 ( -6.556 -1.815 2.832) 7.369 3.015 ( -6.677 1.573 -7.471) 10.143 3.102 ( -0.129 6.630 2.319) 7.025 3.181 ( 0.561 0.864 -2.423) 2.633 3.305 ( -2.727 -4.767 5.188) 7.555 3.411 ( 6.520 -1.609 0.798) 6.763 3.871 ( 3.492 -6.080 -3.156) 7.689 3.975 ( 2.192 -5.751 -5.735) 8.413 4.049 ( 2.155 0.298 -3.007) 3.711 4.110 ( -1.318 4.993 0.514) 5.190 4.197 ( -2.634 4.923 1.639) 5.819 4.280 ( -3.861 1.835 -4.406) 6.139 4.606 ( -7.437 -4.322 -1.797) 8.788 4.673 ( -2.598 -1.695 -2.065) 3.726======================= Grid point 76 (14/35) =======================q-point: ( 0.38 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.501 ( 9.127 -1.295 3.038) 9.706 0.613 ( 4.533 0.067 0.307) 4.544 0.683 ( 2.551 1.444 -2.287) 3.718 0.735 ( -1.061 -5.652 -6.749) 8.867 0.779 ( 0.044 -2.167 -0.629) 2.257 0.811 ( 2.388 0.048 -0.482) 2.437 0.828 ( -1.197 0.583 -1.175) 1.776 0.846 ( -0.651 1.559 -0.944) 1.936 0.862 ( 2.194 1.265 0.184) 2.540 0.913 ( -0.283 2.152 4.067) 4.610 0.979 ( -2.989 -0.767 0.689) 3.162 1.022 ( -0.003 0.928 -0.237) 0.958 1.030 ( -0.784 0.703 0.121) 1.060 1.049 ( -0.943 -1.294 -0.462) 1.667 1.082 ( 0.954 0.220 -1.531) 1.817 1.127 ( -3.271 0.853 1.153) 3.572 1.144 ( -0.086 -0.368 1.374) 1.425 1.199 ( 0.053 -1.132 -1.162) 1.623 1.239 ( -0.110 -0.411 3.873) 3.897 1.318 ( 0.310 -0.368 0.642) 0.802 1.337 ( -0.213 -1.860 0.005) 1.872 1.375 ( -2.108 -0.295 -0.554) 2.199 1.389 ( 0.211 0.450 0.252) 0.557 1.437 ( -1.058 -0.301 -1.833) 2.138 1.883 ( -0.886 -0.032 0.676) 1.115 1.925 ( -1.260 2.143 2.148) 3.285 1.980 ( 1.474 0.417 -2.632) 3.045 2.038 ( -1.776 -2.848 5.685) 6.602 2.134 ( 4.515 -1.160 -7.317) 8.676 2.275 ( -0.827 2.558 -2.422) 3.618 2.526 ( 1.603 -4.499 8.127) 9.426 2.571 ( -1.267 -4.754 2.772) 5.646 2.670 ( -1.346 0.002 1.445) 1.975 2.735 ( -1.167 0.632 2.982) 3.264 2.784 ( -1.988 0.928 2.978) 3.699 2.959 ( -0.819 1.317 -2.616) 3.041 3.109 ( -1.626 1.232 1.764) 2.697 3.196 ( -4.067 -5.839 8.076) 10.764 3.298 ( 5.651 6.519 -5.835) 10.416 3.474 ( 2.409 -0.610 -1.903) 3.130 3.891 ( 2.464 -2.828 -2.306) 4.403 3.982 ( 2.320 -1.190 -4.972) 5.614 4.084 ( -0.338 1.710 -1.031) 2.025 4.100 ( -2.137 1.236 -1.362) 2.820 4.169 ( -4.630 3.062 3.722) 6.683 4.229 ( -0.721 -2.131 -1.257) 2.577 4.460 ( -5.172 -3.537 5.561) 8.377 4.627 ( -1.909 0.262 -3.563) 4.051======================= Grid point 77 (15/35) =======================q-point: (-0.50 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.591 ( 1.197 -2.073 -0.739) 2.505 0.641 ( 1.310 -2.268 2.332) 3.507 0.677 ( 2.744 -4.753 -4.826) 7.309 0.742 ( 0.210 -0.364 -2.363) 2.400 0.758 ( -0.360 0.624 2.845) 2.935 0.801 ( -2.008 3.479 -2.492) 4.727 0.831 ( -0.726 1.257 3.986) 4.243 0.836 ( 0.218 -0.378 -3.576) 3.603 0.907 ( -0.519 0.899 0.883) 1.362 0.914 ( 1.135 -1.966 -3.475) 4.150 0.961 ( -0.422 0.731 2.919) 3.039 0.974 ( 0.028 -0.048 -1.539) 1.540 1.043 ( 1.476 -2.557 -1.351) 3.247 1.064 ( -0.063 0.108 1.900) 1.904 1.088 ( 0.134 -0.231 1.192) 1.221 1.097 ( -1.116 1.933 1.512) 2.696 1.168 ( -1.368 2.370 2.103) 3.451 1.182 ( 0.988 -1.711 2.078) 2.867 1.247 ( 0.699 -1.211 0.915) 1.671 1.307 ( 0.072 -0.125 -0.548) 0.566 1.322 ( 0.848 -1.468 -1.063) 2.001 1.351 ( -0.389 0.674 -0.963) 1.238 1.404 ( 0.031 -0.053 0.878) 0.880 1.421 ( -0.460 0.798 -1.059) 1.403 1.874 ( 0.633 -1.097 2.942) 3.203 1.927 ( -2.408 4.172 3.362) 5.874 1.988 ( 1.536 -2.661 1.325) 3.346 2.019 ( 0.178 -0.309 -1.146) 1.201 2.196 ( 2.836 -4.912 -7.313) 9.254 2.254 ( -2.747 4.758 -7.859) 9.589 2.520 ( 2.528 -4.378 10.562) 11.709 2.526 ( 1.317 -2.280 6.416) 6.935 2.650 ( -0.701 1.215 6.156) 6.314 2.732 ( -0.288 0.498 4.865) 4.899 2.782 ( -0.946 1.639 -1.800) 2.612 2.991 ( 0.773 -1.339 0.299) 1.574 3.092 ( 2.543 -4.404 8.759) 10.128 3.109 ( -2.284 3.956 2.784) 5.350 3.397 ( 2.338 -4.049 -4.374) 6.403 3.488 ( -2.989 5.177 -4.527) 7.498 3.888 ( -0.502 0.870 -4.813) 4.916 3.981 ( -0.620 1.073 -8.285) 8.377 4.091 ( -1.924 3.333 2.891) 4.814 4.107 ( -1.421 2.461 2.460) 3.758 4.143 ( 0.241 -0.418 4.742) 4.766 4.207 ( 3.053 -5.287 -1.011) 6.188 4.392 ( 0.364 -0.631 7.735) 7.769 4.614 ( -1.014 1.756 -4.156) 4.625======================= Grid point 83 (16/35) =======================q-point: ( 0.12 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.215 ( 2.827 4.897 6.175) 8.373 0.339 ( 4.848 8.396 5.178) 10.991 0.639 ( 1.227 2.126 -2.178) 3.282 0.686 ( 1.091 1.890 -4.231) 4.761 0.699 ( 5.811 10.065 2.850) 11.966 0.765 ( -0.486 -0.842 2.817) 2.980 0.813 ( 0.510 0.884 0.015) 1.021 0.837 ( -0.435 -0.753 -2.748) 2.882 0.874 ( -2.730 -4.728 -8.002) 9.687 0.916 ( 0.961 1.664 3.314) 3.830 0.957 ( -1.175 -2.036 -3.903) 4.556 1.036 ( 0.436 0.755 -3.066) 3.187 1.070 ( 0.828 1.433 -4.999) 5.266 1.128 ( -0.805 -1.394 1.878) 2.474 1.164 ( -0.955 -1.654 -0.242) 1.925 1.180 ( -1.145 -1.983 2.065) 3.084 1.203 ( 2.129 3.688 4.737) 6.370 1.215 ( -1.777 -3.078 1.666) 3.925 1.253 ( -2.091 -3.622 -1.705) 4.516 1.321 ( -0.638 -1.105 2.719) 3.004 1.337 ( -0.996 -1.726 -0.484) 2.050 1.377 ( 0.429 0.742 -0.013) 0.857 1.402 ( 0.738 1.278 -0.865) 1.710 1.470 ( -0.672 -1.164 -2.350) 2.707 1.876 ( 1.026 1.777 -1.575) 2.587 1.970 ( -2.022 -3.502 -4.134) 5.783 1.995 ( -1.369 -2.371 0.792) 2.849 2.101 ( -1.000 -1.731 0.165) 2.006 2.121 ( 0.284 0.491 0.206) 0.603 2.220 ( -0.439 -0.760 6.654) 6.711 2.513 ( -0.243 -0.422 -1.974) 2.033 2.613 ( 0.916 1.587 2.660) 3.230 2.650 ( -1.765 -3.058 -3.146) 4.729 2.729 ( 0.547 0.947 -1.294) 1.695 2.929 ( -2.035 -3.524 0.216) 4.075 3.121 ( -1.849 -3.202 -2.847) 4.667 3.133 ( 1.093 1.893 -4.592) 5.085 3.230 ( 2.305 3.992 2.093) 5.062 3.241 ( -0.486 -0.842 -2.141) 2.351 3.330 ( -1.372 -2.376 7.838) 8.305 3.803 ( -2.417 -4.186 -2.921) 5.647 3.908 ( -1.785 -3.092 -5.270) 6.366 4.035 ( 0.998 1.729 -2.846) 3.477 4.158 ( 1.492 2.585 -0.059) 2.985 4.249 ( 2.066 3.579 -1.879) 4.539 4.324 ( -0.284 -0.492 -2.911) 2.966 4.650 ( -4.551 -7.883 -4.613) 10.205 4.684 ( -1.489 -2.580 -1.632) 3.397======================= Grid point 84 (17/35) =======================q-point: ( 0.25 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.359 ( 7.719 4.323 -0.030) 8.847 0.522 ( 7.615 4.743 1.426) 9.084 0.671 ( 0.747 1.443 -1.107) 1.966 0.700 ( -0.041 -3.012 -5.964) 6.681 0.761 ( -1.530 -2.784 -2.857) 4.273 0.777 ( 1.510 0.245 0.042) 1.531 0.830 ( 0.450 0.420 -2.054) 2.144 0.845 ( 0.922 1.821 0.484) 2.098 0.863 ( 3.265 4.805 1.080) 5.908 0.935 ( 0.152 1.382 2.560) 2.913 0.987 ( 2.344 0.973 -0.473) 2.581 1.033 ( -1.657 -1.210 -2.029) 2.885 1.068 ( -1.417 -0.353 0.459) 1.530 1.081 ( -1.977 -0.989 2.587) 3.403 1.096 ( -5.720 -2.054 0.842) 6.136 1.140 ( -0.101 -0.709 -0.016) 0.717 1.164 ( -0.888 -1.303 -0.115) 1.581 1.188 ( -0.270 -1.886 -3.170) 3.698 1.259 ( -1.567 0.710 3.848) 4.215 1.301 ( 0.644 -1.050 2.476) 2.765 1.318 ( 0.189 -1.310 -1.128) 1.739 1.379 ( -0.116 -0.797 0.965) 1.258 1.413 ( -1.047 0.797 -1.229) 1.800 1.441 ( -0.611 -1.525 -2.197) 2.744 1.913 ( -1.365 1.071 -3.071) 3.528 1.935 ( 1.270 1.936 0.475) 2.364 1.951 ( -0.156 -3.366 0.833) 3.471 2.041 ( 0.525 -5.586 -2.310) 6.068 2.113 ( -3.780 4.515 2.940) 6.581 2.255 ( 4.195 -1.150 3.088) 5.335 2.501 ( -1.032 -0.229 2.216) 2.455 2.553 ( -2.290 -5.039 0.813) 5.594 2.678 ( 1.068 2.427 1.515) 3.054 2.757 ( 0.874 1.863 0.033) 2.058 2.841 ( -4.051 -1.590 6.900) 8.157 3.032 ( -4.946 -1.032 -6.852) 8.513 3.104 ( -3.369 -3.253 -0.503) 4.710 3.207 ( 1.873 -5.336 -4.429) 7.183 3.283 ( -1.572 1.171 6.542) 6.829 3.400 ( 6.932 5.565 1.081) 8.955 3.805 ( 4.136 0.036 0.607) 4.180 3.913 ( 3.755 0.557 -2.017) 4.299 4.072 ( 1.549 1.513 -0.291) 2.185 4.170 ( -2.513 0.834 -3.514) 4.400 4.266 ( -3.885 -2.618 -3.335) 5.751 4.270 ( -2.978 2.117 -0.121) 3.656 4.490 ( -4.852 -7.479 2.936) 9.386 4.639 ( -1.145 -2.013 -2.216) 3.205======================= Grid point 85 (18/35) =======================q-point: ( 0.38 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.513 ( 6.232 1.868 -1.054) 6.591 0.619 ( 0.988 -0.434 -1.319) 1.704 0.636 ( -2.354 -2.462 -3.865) 5.152 0.726 ( 1.467 1.072 -2.181) 2.839 0.752 ( 3.550 1.407 -1.392) 4.064 0.825 ( -0.044 1.183 -2.619) 2.874 0.842 ( 0.470 1.403 1.866) 2.382 0.859 ( 0.181 0.464 -0.771) 0.918 0.919 ( 0.304 0.226 2.506) 2.535 0.939 ( -4.661 -0.198 1.450) 4.885 0.955 ( 0.362 0.422 1.467) 1.568 0.985 ( -2.966 -2.995 -0.690) 4.271 1.026 ( 0.241 0.333 2.213) 2.251 1.055 ( 0.146 1.210 1.082) 1.630 1.080 ( 0.882 -1.000 -1.814) 2.252 1.113 ( -1.066 -1.610 2.020) 2.794 1.166 ( 0.551 1.767 0.847) 2.036 1.199 ( 0.244 0.120 0.345) 0.439 1.231 ( -0.266 0.162 0.929) 0.980 1.296 ( 0.566 -1.878 -0.933) 2.172 1.303 ( -0.756 -1.090 -0.227) 1.346 1.370 ( -0.609 -0.184 -0.225) 0.674 1.393 ( -0.084 -0.612 0.142) 0.633 1.428 ( -0.203 -0.569 -0.777) 0.985 1.876 ( -1.785 -0.164 0.766) 1.949 1.928 ( 1.451 -3.082 -0.254) 3.415 1.994 ( 1.558 0.776 -0.781) 1.908 2.029 ( -0.675 1.909 3.596) 4.127 2.105 ( 0.507 -0.282 -3.990) 4.032 2.294 ( 1.490 -1.121 -2.067) 2.784 2.481 ( -0.393 -1.215 6.061) 6.194 2.487 ( -0.385 -2.898 5.646) 6.358 2.692 ( -1.996 3.026 1.205) 3.821 2.769 ( -1.828 2.668 9.359) 9.902 2.808 ( -0.387 1.172 1.706) 2.105 2.968 ( -0.855 -0.874 -3.341) 3.557 3.028 ( -0.196 -5.658 3.556) 6.686 3.169 ( -1.429 -0.855 4.063) 4.391 3.275 ( 3.916 -7.227 -5.247) 9.752 3.555 ( 1.888 8.029 1.464) 8.377 3.898 ( 3.732 3.913 -1.537) 5.621 4.000 ( 0.929 1.546 -3.859) 4.260 4.100 ( -0.937 -0.053 -1.670) 1.916 4.115 ( 2.031 0.903 2.286) 3.189 4.184 ( -3.400 -2.274 -1.752) 4.450 4.203 ( -6.033 0.766 3.402) 6.969 4.375 ( -1.049 -4.746 4.171) 6.405 4.614 ( 0.424 -1.902 -2.393) 3.086======================= Grid point 92 (19/35) =======================q-point: ( 0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.466 ( 3.192 5.529 -2.854) 6.993 0.603 ( -0.610 -1.057 -3.017) 3.254 0.676 ( 2.952 5.113 -2.708) 6.496 0.690 ( 0.748 1.295 -2.601) 3.000 0.725 ( -0.509 -0.882 -2.180) 2.406 0.823 ( 1.907 3.303 1.089) 3.967 0.843 ( 0.440 0.763 -1.977) 2.165 0.886 ( 1.395 2.417 4.372) 5.187 0.909 ( -0.885 -1.532 2.446) 3.019 0.920 ( -0.856 -1.482 -2.831) 3.308 0.995 ( -2.207 -3.823 1.500) 4.662 1.012 ( 0.213 0.370 2.404) 2.442 1.033 ( -0.720 -1.247 -0.559) 1.544 1.049 ( -0.533 -0.923 1.683) 1.992 1.070 ( -0.041 -0.071 2.622) 2.623 1.129 ( -0.607 -1.051 0.832) 1.472 1.166 ( 0.446 0.773 -1.967) 2.160 1.181 ( 0.329 0.570 -0.381) 0.761 1.258 ( -0.172 -0.298 -0.045) 0.347 1.265 ( -0.640 -1.108 1.457) 1.939 1.309 ( -0.423 -0.732 -1.391) 1.628 1.363 ( -0.251 -0.435 1.071) 1.183 1.401 ( -1.149 -1.989 -1.485) 2.735 1.423 ( -0.209 -0.361 -0.447) 0.611 1.894 ( -1.071 -1.856 0.035) 2.143 1.924 ( -0.197 -0.341 -2.143) 2.179 1.945 ( -1.880 -3.256 -3.803) 5.348 2.013 ( 2.886 4.998 1.116) 5.878 2.196 ( -1.414 -2.449 2.831) 4.001 2.212 ( 1.875 3.248 5.414) 6.586 2.467 ( -2.050 -3.551 5.307) 6.707 2.491 ( -0.557 -0.965 1.851) 2.161 2.745 ( 2.165 3.749 1.274) 4.513 2.796 ( 1.073 1.859 1.938) 2.892 2.824 ( -0.138 -0.238 10.178) 10.182 2.964 ( -2.338 -4.050 -0.652) 4.722 3.034 ( -3.396 -5.882 -5.881) 8.984 3.122 ( -0.645 -1.117 -4.576) 4.754 3.213 ( -3.073 -5.323 5.355) 8.152 3.585 ( 5.600 9.699 3.934) 11.871 3.878 ( 3.864 6.693 0.392) 7.739 3.977 ( 2.833 4.907 1.802) 5.946 4.098 ( 0.636 1.102 2.185) 2.528 4.141 ( -1.927 -3.338 -3.776) 5.396 4.205 ( -2.241 -3.882 -3.190) 5.502 4.276 ( -0.694 -1.202 -3.057) 3.358 4.345 ( -3.747 -6.489 5.600) 9.355 4.593 ( -1.424 -2.466 -1.450) 3.195======================= Grid point 93 (20/35) =======================q-point: ( 0.38 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.535 ( -0.165 0.286 -0.977) 1.032 0.568 ( 0.978 -1.694 -4.038) 4.487 0.697 ( -2.895 5.015 -4.256) 7.186 0.717 ( 0.249 -0.432 -2.963) 3.005 0.814 ( 0.481 -0.832 -2.222) 2.421 0.827 ( -0.030 0.052 -3.608) 3.608 0.851 ( -0.786 1.362 -1.726) 2.335 0.880 ( 0.111 -0.192 0.282) 0.359 0.897 ( -0.176 0.304 3.993) 4.009 0.906 ( 0.322 -0.558 2.050) 2.149 0.940 ( 1.000 -1.733 3.205) 3.779 1.002 ( -0.322 0.558 5.145) 5.185 1.034 ( -1.089 1.886 1.881) 2.878 1.053 ( 0.334 -0.578 -1.645) 1.775 1.081 ( 0.645 -1.117 1.869) 2.271 1.089 ( -0.113 0.196 2.626) 2.636 1.182 ( 0.513 -0.888 1.124) 1.521 1.183 ( 0.164 -0.285 0.328) 0.465 1.252 ( -0.908 1.573 -1.119) 2.134 1.278 ( 0.312 -0.540 -2.484) 2.561 1.288 ( -0.019 0.033 -0.736) 0.737 1.368 ( 0.134 -0.232 -0.571) 0.631 1.370 ( 0.609 -1.055 0.293) 1.253 1.416 ( 0.345 -0.597 0.173) 0.711 1.885 ( 0.585 -1.014 -4.602) 4.749 1.887 ( -0.759 1.314 0.146) 1.525 1.937 ( 2.044 -3.541 -2.593) 4.842 2.099 ( -0.797 1.381 -0.215) 1.609 2.126 ( -1.505 2.607 4.897) 5.748 2.261 ( 0.877 -1.518 6.675) 6.901 2.431 ( 0.912 -1.580 6.606) 6.853 2.479 ( 0.200 -0.346 2.349) 2.383 2.786 ( -2.914 5.047 0.082) 5.829 2.821 ( -0.073 0.126 3.762) 3.765 2.821 ( -1.614 2.795 10.205) 10.704 2.923 ( 1.862 -3.225 -2.154) 4.302 2.958 ( 1.049 -1.817 -3.436) 4.025 3.131 ( 1.336 -2.315 4.148) 4.934 3.137 ( 2.841 -4.920 -2.060) 6.043 3.693 ( -2.857 4.948 6.382) 8.566 4.008 ( -2.164 3.748 2.131) 4.824 4.012 ( -1.471 2.548 -4.792) 5.623 4.111 ( 1.434 -2.484 -0.109) 2.871 4.114 ( 0.554 -0.960 -0.504) 1.218 4.114 ( 0.614 -1.063 3.005) 3.246 4.244 ( -1.580 2.737 0.724) 3.242 4.292 ( 2.032 -3.520 -1.075) 4.204 4.565 ( 1.347 -2.333 -0.813) 2.814======================= Grid point 98 (21/35) =======================q-point: (-0.12 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.441 ( -5.227 9.054 0.546) 10.469 0.472 ( -4.210 7.291 6.201) 10.456 0.583 ( -6.465 11.198 4.885) 13.822 0.636 ( -1.042 1.804 -5.452) 5.837 0.735 ( -2.665 4.616 -2.602) 5.932 0.751 ( -0.922 1.598 2.375) 3.007 0.844 ( -0.213 0.369 0.384) 0.574 0.864 ( -0.234 0.406 -1.482) 1.554 0.908 ( 0.834 -1.444 -3.787) 4.138 0.968 ( 0.745 -1.291 -3.909) 4.183 0.974 ( 0.342 -0.592 4.695) 4.745 1.027 ( 1.140 -1.974 -3.911) 4.526 1.032 ( 1.952 -3.382 -6.970) 7.989 1.050 ( -1.007 1.744 3.814) 4.313 1.084 ( -0.022 0.038 -2.501) 2.501 1.134 ( 1.940 -3.361 0.773) 3.957 1.178 ( 1.857 -3.216 1.428) 3.978 1.261 ( 0.840 -1.454 1.890) 2.528 1.279 ( 0.727 -1.259 0.280) 1.480 1.320 ( 0.661 -1.145 3.995) 4.208 1.363 ( -0.425 0.736 -1.873) 2.057 1.384 ( -0.081 0.140 0.062) 0.173 1.402 ( -0.222 0.385 -1.074) 1.162 1.468 ( 0.673 -1.165 -2.246) 2.618 1.886 ( -1.090 1.887 -0.584) 2.256 1.936 ( 1.597 -2.766 1.914) 3.724 1.947 ( 2.140 -3.707 -5.883) 7.275 2.138 ( -0.181 0.314 0.946) 1.013 2.142 ( -0.368 0.638 -1.041) 1.275 2.190 ( 0.405 -0.702 6.677) 6.726 2.614 ( -0.964 1.669 3.456) 3.957 2.638 ( -1.453 2.517 -1.645) 3.339 2.673 ( 0.795 -1.377 -4.142) 4.437 2.724 ( -0.239 0.414 -1.114) 1.213 2.898 ( 3.377 -5.849 2.351) 7.152 2.991 ( 2.269 -3.930 -5.079) 6.811 3.020 ( -0.080 0.139 -3.131) 3.136 3.182 ( 1.821 -3.155 1.982) 4.147 3.382 ( 0.701 -1.214 -2.837) 3.164 3.407 ( -2.051 3.553 5.243) 6.657 3.975 ( -1.054 1.825 -2.115) 2.986 4.010 ( 0.581 -1.006 -1.149) 1.634 4.046 ( -2.043 3.538 -0.888) 4.181 4.079 ( -1.375 2.381 -6.978) 7.500 4.134 ( 1.191 -2.063 3.134) 3.937 4.228 ( 2.078 -3.598 -6.189) 7.455 4.650 ( 4.455 -7.716 -4.149) 9.828 4.692 ( 1.589 -2.752 -1.842) 3.673======================= Grid point 107 (22/35) =======================q-point: (-0.25 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.551 ( -0.964 7.345 2.242) 7.740 0.606 ( -3.525 4.751 1.078) 6.013 0.673 ( -1.391 2.214 -2.648) 3.722 0.762 ( -3.229 1.892 0.844) 3.836 0.793 ( -0.573 1.514 -3.042) 3.446 0.827 ( -1.493 4.273 -0.964) 4.628 0.835 ( 0.323 -0.509 -0.838) 1.033 0.867 ( 1.107 0.904 -2.216) 2.637 0.880 ( 3.190 0.145 -0.409) 3.220 0.890 ( 1.420 0.523 1.183) 1.920 0.972 ( -1.953 -2.373 1.159) 3.285 0.995 ( -0.453 -1.141 -1.391) 1.855 1.002 ( 0.601 -1.142 -0.996) 1.630 1.052 ( 1.026 -2.114 0.934) 2.529 1.080 ( -1.283 0.119 0.854) 1.545 1.094 ( 0.132 -3.927 1.691) 4.278 1.159 ( -0.301 1.412 -1.564) 2.128 1.220 ( 1.299 -1.015 -0.659) 1.775 1.265 ( 2.073 1.263 3.827) 4.532 1.310 ( -1.185 -0.490 2.369) 2.694 1.359 ( 1.388 -1.657 -0.588) 2.240 1.379 ( 0.650 0.332 -0.343) 0.807 1.392 ( 0.410 -0.780 -1.882) 2.078 1.439 ( 0.959 -1.606 -2.018) 2.752 1.881 ( 1.040 -0.766 -0.117) 1.297 1.905 ( -0.583 -1.182 0.696) 1.491 1.954 ( -2.017 1.910 -4.153) 4.997 2.103 ( 1.910 -1.979 2.087) 3.452 2.143 ( 1.484 2.996 0.182) 3.349 2.223 ( -2.950 -1.213 3.190) 4.511 2.618 ( 2.911 2.708 3.419) 5.244 2.647 ( 2.104 1.323 -0.967) 2.667 2.669 ( -0.262 -0.597 2.084) 2.184 2.735 ( -0.086 0.459 -0.418) 0.627 2.784 ( 2.878 -3.634 5.604) 7.273 2.934 ( -0.583 -1.067 -1.956) 2.303 3.075 ( -0.477 0.392 -0.977) 1.156 3.158 ( -5.663 -1.159 -4.820) 7.527 3.320 ( 5.494 0.297 3.378) 6.457 3.457 ( -2.100 -1.545 2.069) 3.328 3.970 ( 3.390 2.601 -1.814) 4.642 4.025 ( 1.894 -1.782 3.569) 4.416 4.056 ( -2.299 -0.606 3.511) 4.240 4.081 ( 2.391 -4.297 -8.319) 9.664 4.122 ( 0.647 2.950 -1.789) 3.510 4.220 ( -4.730 0.444 -4.006) 6.215 4.501 ( 4.581 -6.040 3.640) 8.410 4.625 ( 2.454 -3.757 -2.940) 5.365======================= Grid point 116 (23/35) =======================q-point: (-0.38 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.616 ( -0.353 2.905 -0.770) 3.026 0.671 ( -1.011 1.520 -0.760) 1.977 0.724 ( -1.538 1.898 -1.181) 2.713 0.730 ( 0.837 -2.670 -0.051) 2.799 0.780 ( 2.479 1.896 -1.254) 3.363 0.792 ( 2.958 -0.751 -1.902) 3.596 0.842 ( 0.048 0.865 2.299) 2.456 0.855 ( 1.569 1.386 -2.651) 3.378 0.893 ( -0.031 1.293 0.873) 1.560 0.930 ( -1.894 3.282 -2.543) 4.564 0.949 ( 0.954 -1.014 2.630) 2.976 0.990 ( 0.761 -1.783 0.852) 2.117 1.040 ( -2.689 -0.136 1.540) 3.102 1.054 ( -0.225 -1.133 2.603) 2.848 1.058 ( -2.113 -0.964 -0.991) 2.525 1.098 ( -0.111 -0.080 1.821) 1.826 1.148 ( 1.659 0.843 1.218) 2.224 1.227 ( 1.150 2.167 -0.865) 2.601 1.249 ( -1.047 0.125 1.967) 2.232 1.314 ( 1.032 -0.228 -0.206) 1.077 1.330 ( 0.114 -0.900 -1.771) 1.990 1.367 ( 1.601 0.239 -0.561) 1.713 1.380 ( -1.591 -0.829 0.301) 1.819 1.410 ( 0.614 -2.044 -0.866) 2.304 1.871 ( -0.358 -0.670 0.001) 0.760 1.918 ( 0.515 2.686 2.525) 3.722 1.999 ( -1.288 0.776 -4.621) 4.859 2.052 ( 2.723 0.756 6.150) 6.769 2.149 ( -2.432 -3.924 -5.991) 7.563 2.249 ( -0.991 -0.016 -0.815) 1.283 2.573 ( 3.058 0.319 5.155) 6.002 2.617 ( 3.224 2.461 7.715) 8.716 2.652 ( 0.929 1.256 6.793) 6.970 2.745 ( 0.057 1.897 1.226) 2.260 2.758 ( 0.347 -0.127 0.495) 0.618 2.989 ( -2.937 3.729 2.500) 5.365 3.057 ( -0.001 -1.574 -2.257) 2.751 3.204 ( 6.260 0.490 8.128) 10.271 3.315 ( -9.368 -0.669 -5.505) 10.887 3.444 ( 0.329 -4.802 -0.898) 4.897 3.899 ( 3.039 -2.314 -5.462) 6.665 3.955 ( 0.826 -4.478 0.031) 4.554 4.034 ( -1.104 -2.493 -0.942) 2.885 4.086 ( -0.172 0.230 4.065) 4.075 4.154 ( 0.117 4.090 1.147) 4.249 4.298 ( -0.162 4.975 -2.845) 5.733 4.405 ( 1.813 -2.362 8.156) 8.682 4.557 ( -0.394 -5.570 -4.870) 7.409======================= Grid point 117 (24/35) =======================q-point: (-0.25 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.634 ( -1.745 3.023 0.863) 3.596 0.651 ( 0.528 -0.914 -3.599) 3.750 0.723 ( -1.630 2.823 -2.332) 4.008 0.757 ( 1.156 -2.002 2.495) 3.401 0.772 ( 0.725 -1.257 -1.711) 2.244 0.818 ( 0.493 -0.855 -5.282) 5.374 0.858 ( 0.071 -0.123 4.349) 4.351 0.882 ( -0.327 0.566 -3.551) 3.611 0.918 ( -1.118 1.936 2.497) 3.352 0.941 ( -2.108 3.651 3.183) 5.282 0.959 ( 0.481 -0.833 -1.858) 2.092 0.971 ( 0.608 -1.053 2.338) 2.636 1.006 ( -1.031 1.786 -0.489) 2.119 1.017 ( 1.201 -2.080 1.492) 2.828 1.052 ( -0.537 0.930 3.094) 3.275 1.092 ( -0.188 0.325 1.794) 1.833 1.194 ( -0.891 1.544 -1.846) 2.566 1.197 ( 0.388 -0.671 0.066) 0.778 1.289 ( -0.013 0.023 0.036) 0.045 1.302 ( -0.549 0.950 2.136) 2.401 1.325 ( 0.628 -1.088 -1.144) 1.700 1.364 ( 0.985 -1.705 -1.634) 2.559 1.382 ( 0.434 -0.751 -0.841) 1.208 1.404 ( 1.060 -1.837 -0.853) 2.286 1.872 ( -0.184 0.319 -3.287) 3.308 1.931 ( -1.702 2.947 1.876) 3.886 1.999 ( -1.410 2.441 -2.172) 3.559 2.060 ( 1.506 -2.609 -2.200) 3.731 2.150 ( 1.946 -3.371 3.988) 5.573 2.203 ( -0.352 0.610 3.868) 3.931 2.605 ( 1.333 -2.309 4.547) 5.271 2.659 ( 0.199 -0.344 3.500) 3.523 2.667 ( -0.097 0.167 4.883) 4.886 2.737 ( 0.427 -0.739 0.601) 1.044 2.796 ( -2.535 4.390 4.186) 6.574 2.976 ( -2.591 4.487 3.099) 6.038 3.120 ( -0.127 0.220 -2.142) 2.157 3.123 ( -0.487 0.843 -8.581) 8.637 3.325 ( -0.321 0.555 6.476) 6.508 3.382 ( 3.030 -5.249 2.500) 6.557 3.929 ( 3.919 -6.788 -6.596) 10.244 3.929 ( 3.192 -5.528 4.189) 7.635 4.006 ( -0.704 1.220 1.034) 1.748 4.084 ( -0.399 0.690 6.272) 6.323 4.238 ( -2.273 3.937 -7.288) 8.589 4.265 ( -2.967 5.140 -1.937) 6.243 4.406 ( 1.893 -3.279 6.924) 7.891 4.530 ( 3.426 -5.934 -3.664) 7.770======================= Grid point 124 (25/35) =======================q-point: (-0.38 0.62 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.627 ( -0.409 -0.708 -6.359) 6.412 0.689 ( 0.506 0.876 2.428) 2.630 0.706 ( 0.584 1.011 -0.267) 1.198 0.759 ( -1.610 -2.788 0.281) 3.231 0.773 ( 0.659 1.142 -3.744) 3.969 0.790 ( 0.370 0.641 -2.261) 2.379 0.875 ( 0.995 1.723 0.084) 1.992 0.881 ( 0.953 1.651 0.805) 2.069 0.932 ( -0.412 -0.713 4.170) 4.250 0.933 ( -0.300 -0.520 0.693) 0.917 0.971 ( 1.602 2.774 2.013) 3.783 0.973 ( -0.174 -0.301 -0.798) 0.870 1.011 ( -0.480 -0.831 2.308) 2.500 1.024 ( -1.187 -2.057 1.375) 2.744 1.070 ( 0.552 0.956 3.376) 3.552 1.091 ( -0.346 -0.599 3.382) 3.452 1.183 ( 1.318 2.282 -0.708) 2.729 1.224 ( -0.942 -1.631 -1.602) 2.472 1.282 ( 1.636 2.833 -0.270) 3.282 1.310 ( -0.402 -0.696 -3.507) 3.598 1.337 ( -1.387 -2.402 -1.960) 3.397 1.340 ( 1.037 1.796 0.288) 2.094 1.366 ( -0.884 -1.531 1.462) 2.295 1.379 ( -0.429 -0.744 -0.649) 1.077 1.883 ( 0.841 1.457 -4.796) 5.083 1.980 ( 1.083 1.876 1.609) 2.698 2.001 ( -0.261 -0.451 -4.732) 4.761 2.067 ( -1.144 -1.981 -2.072) 3.087 2.076 ( 0.804 1.393 6.402) 6.601 2.210 ( -2.070 -3.586 5.263) 6.696 2.580 ( 0.351 0.607 7.160) 7.194 2.649 ( 0.732 1.268 4.914) 5.127 2.676 ( 0.526 0.911 4.888) 5.000 2.723 ( -1.216 -2.106 1.668) 2.949 2.862 ( 4.195 7.266 3.474) 9.081 3.016 ( -1.995 -3.455 0.586) 4.032 3.092 ( 3.607 6.248 -4.792) 8.661 3.232 ( -3.278 -5.677 -7.249) 9.774 3.233 ( 0.663 1.149 7.156) 7.278 3.362 ( -1.845 -3.196 7.704) 8.543 3.852 ( -0.813 -1.408 -2.182) 2.721 3.869 ( -1.826 -3.163 -0.132) 3.654 4.031 ( 0.720 1.247 1.752) 2.268 4.076 ( -0.774 -1.341 5.279) 5.501 4.263 ( 3.921 6.792 -4.530) 9.056 4.368 ( 0.598 1.037 0.262) 1.225 4.381 ( -0.344 -0.595 5.831) 5.872 4.429 ( -3.606 -6.245 -5.454) 9.042======================= Grid point 146 (26/35) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.419 ( 0.000 -0.000 -10.835) 10.835 0.419 ( 0.000 0.000 -10.835) 10.835 0.419 ( 0.000 -0.000 10.835) 10.835 0.419 ( 0.000 0.000 10.835) 10.835 0.673 ( 0.000 -0.000 -22.384) 22.384 0.673 ( 0.000 0.000 22.384) 22.384 0.898 ( 0.000 -0.000 -4.324) 4.324 0.898 ( 0.000 0.000 -4.324) 4.324 0.898 ( 0.000 -0.000 4.324) 4.324 0.898 ( 0.000 0.000 4.324) 4.324 1.023 ( 0.000 -0.000 -6.036) 6.036 1.023 ( 0.000 0.000 -6.036) 6.036 1.023 ( -0.000 -0.000 6.036) 6.036 1.023 ( 0.000 0.000 6.036) 6.036 1.040 ( 0.000 0.000 -10.128) 10.128 1.040 ( 0.000 0.000 10.128) 10.128 1.309 ( 0.000 0.000 -3.105) 3.105 1.309 ( 0.000 0.000 3.105) 3.105 1.342 ( 0.000 -0.000 -1.926) 1.926 1.342 ( 0.000 0.000 -1.926) 1.926 1.342 ( 0.000 -0.000 1.926) 1.926 1.342 ( -0.000 0.000 1.926) 1.926 1.427 ( -0.000 0.000 -4.292) 4.292 1.427 ( 0.000 -0.000 4.292) 4.292 2.050 ( 0.000 -0.000 -8.167) 8.167 2.050 ( 0.000 0.000 -8.167) 8.167 2.050 ( 0.000 -0.000 8.167) 8.167 2.050 ( 0.000 0.000 8.167) 8.167 2.073 ( 0.000 -0.000 -1.296) 1.296 2.073 ( 0.000 0.000 1.296) 1.296 2.660 ( 0.000 -0.000 -4.568) 4.568 2.660 ( -0.000 0.000 -4.568) 4.568 2.660 ( 0.000 -0.000 4.568) 4.568 2.660 ( -0.000 0.000 4.568) 4.568 3.148 ( 0.000 -0.000 -10.256) 10.256 3.148 ( 0.000 0.000 10.256) 10.256 3.197 ( 0.000 -0.000 -7.971) 7.971 3.197 ( -0.000 0.000 -7.971) 7.971 3.197 ( 0.000 -0.000 7.971) 7.971 3.197 ( 0.000 0.000 7.971) 7.971 3.989 ( 0.000 -0.000 -3.231) 3.231 3.989 ( 0.000 0.000 3.231) 3.231 4.084 ( 0.000 -0.000 -4.127) 4.127 4.084 ( 0.000 0.000 -4.127) 4.127 4.084 ( 0.000 -0.000 4.127) 4.127 4.084 ( 0.000 0.000 4.127) 4.127 4.652 ( 0.000 -0.000 -1.997) 1.997 4.652 ( -0.000 0.000 1.997) 1.997======================= Grid point 148 (27/35) =======================q-point: ( 0.12 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.434 ( 1.151 4.543 -8.941) 10.095 0.434 ( 4.510 -1.275 8.941) 10.095 0.518 ( 6.564 1.475 -9.261) 11.447 0.518 ( 4.559 4.947 9.261) 11.447 0.674 ( 1.423 0.077 -15.651) 15.716 0.674 ( 0.778 1.193 15.651) 15.716 0.850 ( -1.738 -2.861 -3.152) 4.598 0.850 ( -3.346 -0.075 3.152) 4.598 0.920 ( -1.433 0.958 -4.587) 4.900 0.920 ( 0.113 -1.720 4.587) 4.900 0.958 ( 1.248 -1.725 -2.786) 3.506 0.958 ( -0.869 1.943 2.786) 3.506 1.022 ( -2.966 4.395 -5.809) 7.865 1.022 ( 2.323 -4.766 5.809) 7.865 1.155 ( 7.236 -0.988 -5.548) 9.171 1.155 ( 2.763 6.760 5.548) 9.171 1.254 ( -2.780 -2.980 -3.538) 5.397 1.254 ( -3.970 -0.918 3.538) 5.397 1.321 ( -2.087 -0.063 -1.462) 2.549 1.321 ( -1.098 -1.776 1.462) 2.549 1.373 ( 1.178 0.672 -0.118) 1.362 1.373 ( 1.172 0.684 0.118) 1.362 1.424 ( -0.403 -0.247 -3.923) 3.951 1.424 ( -0.416 -0.225 3.923) 3.951 1.928 ( -4.586 -1.649 -5.059) 7.025 1.928 ( -3.721 -3.147 5.059) 7.025 2.055 ( 1.510 -5.213 -1.616) 5.663 2.055 ( -3.760 3.914 1.616) 5.663 2.185 ( 4.562 2.126 -4.771) 6.935 2.185 ( 4.122 2.888 4.771) 6.935 2.609 ( -3.004 -1.008 -5.356) 6.223 2.609 ( -2.375 -2.098 5.356) 6.223 2.666 ( 0.580 0.259 -4.251) 4.298 2.666 ( 0.515 0.373 4.251) 4.298 3.012 ( -8.068 -0.045 -5.848) 9.965 3.012 ( -4.073 -6.965 5.848) 9.965 3.174 ( 4.009 -8.501 -7.027) 11.735 3.174 ( -5.357 7.722 7.027) 11.735 3.328 ( 4.181 1.792 -3.796) 5.924 3.328 ( 3.643 2.724 3.796) 5.924 3.885 ( -2.902 -1.303 -3.307) 4.589 3.885 ( -2.580 -1.862 3.307) 4.589 4.071 ( -1.669 0.934 -4.017) 4.449 4.071 ( -0.025 -1.912 4.017) 4.449 4.183 ( 2.316 3.939 -3.675) 5.864 4.183 ( 4.569 0.036 3.675) 5.864 4.655 ( -0.340 -0.287 -0.743) 0.866 4.655 ( -0.419 -0.151 0.743) 0.866======================= Grid point 150 (28/35) =======================q-point: ( 0.25 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.517 ( 4.488 0.868 -2.438) 5.181 0.517 ( 2.996 3.453 2.438) 5.181 0.592 ( 2.057 1.346 -7.161) 7.571 0.592 ( 2.194 1.109 7.161) 7.571 0.764 ( 6.597 0.817 -2.184) 6.997 0.764 ( 4.006 5.305 2.184) 6.997 0.805 ( -0.632 -1.590 -3.100) 3.541 0.805 ( -1.693 0.248 3.100) 3.541 0.899 ( -1.702 1.542 -3.317) 4.035 0.899 ( 0.484 -2.245 3.317) 4.035 0.985 ( 1.478 -0.300 -1.659) 2.242 0.985 ( 0.479 1.430 1.659) 2.242 1.026 ( 0.297 2.154 -3.667) 4.263 1.026 ( 2.014 -0.820 3.667) 4.263 1.169 ( -3.547 -4.063 -2.900) 6.124 1.169 ( -5.292 -1.040 2.900) 6.124 1.200 ( -0.603 -1.808 -0.981) 2.144 1.200 ( -1.867 0.382 0.981) 2.144 1.310 ( 0.683 1.181 -3.655) 3.902 1.310 ( 1.364 0.001 3.655) 3.902 1.378 ( -1.279 0.349 -2.050) 2.441 1.378 ( -0.337 -1.282 2.050) 2.441 1.407 ( -0.595 -0.753 -3.163) 3.305 1.407 ( -0.949 -0.138 3.163) 3.305 1.887 ( -0.237 1.425 -1.191) 1.873 1.887 ( 1.116 -0.918 1.191) 1.873 2.020 ( 0.541 -4.916 -2.763) 5.665 2.020 ( -3.987 2.926 2.763) 5.665 2.221 ( 0.342 -2.237 -2.579) 3.431 2.221 ( -1.766 1.415 2.579) 3.431 2.597 ( 0.110 2.021 -1.503) 2.521 2.597 ( 1.805 -0.915 1.503) 2.521 2.684 ( 0.875 0.968 -3.530) 3.763 2.684 ( 1.276 0.274 3.530) 3.763 2.918 ( -2.813 -0.479 -2.940) 4.097 2.918 ( -1.822 -2.196 2.940) 4.097 3.156 ( 2.331 -5.065 -2.708) 6.199 3.156 ( -3.221 4.551 2.708) 6.199 3.368 ( 3.191 -4.431 -3.076) 6.268 3.368 ( -2.242 4.980 3.076) 6.268 3.898 ( 2.489 0.307 -4.112) 4.816 3.898 ( 1.511 2.002 4.112) 4.816 4.046 ( -1.782 1.522 -4.821) 5.361 4.046 ( 0.427 -2.304 4.821) 5.361 4.224 ( 0.565 0.347 -1.815) 1.932 4.224 ( 0.583 0.316 1.815) 1.932 4.617 ( -2.903 -1.600 -2.927) 4.422 4.617 ( -2.837 -1.715 2.927) 4.422======================= Grid point 152 (29/35) =======================q-point: ( 0.38 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.570 ( 1.055 1.360 -5.597) 5.856 0.570 ( 1.705 0.234 5.597) 5.856 0.660 ( 3.398 1.697 -1.375) 4.040 0.660 ( 3.169 2.094 1.375) 4.040 0.790 ( -0.346 0.753 -1.729) 1.917 0.790 ( 0.479 -0.676 1.729) 1.917 0.814 ( -1.704 1.144 -1.384) 2.475 0.814 ( 0.139 -2.047 1.384) 2.475 0.926 ( 2.084 0.942 -3.839) 4.468 0.926 ( 1.858 1.333 3.839) 4.468 0.983 ( -1.451 -1.589 -2.494) 3.294 0.983 ( -2.102 -0.462 2.494) 3.294 1.057 ( 1.151 -0.834 -1.291) 1.920 1.057 ( -0.147 1.414 1.291) 1.920 1.092 ( -0.687 0.627 -3.139) 3.274 1.092 ( 0.199 -0.909 3.139) 3.274 1.175 ( 0.176 -0.465 -1.507) 1.587 1.175 ( -0.315 0.385 1.507) 1.587 1.308 ( -1.317 -0.870 -2.937) 3.335 1.308 ( -1.412 -0.706 2.937) 3.335 1.350 ( -1.452 -0.655 -2.049) 2.595 1.350 ( -1.293 -0.930 2.049) 2.595 1.405 ( 0.438 0.063 -1.442) 1.509 1.405 ( 0.273 0.348 1.442) 1.509 1.920 ( 0.848 1.952 -2.730) 3.461 1.920 ( 2.115 -0.241 2.730) 3.461 2.004 ( 3.459 -3.818 -5.982) 7.895 2.004 ( -1.577 4.905 5.982) 7.895 2.173 ( -4.229 -0.303 -7.786) 8.866 2.173 ( -2.377 -3.511 7.786) 8.866 2.615 ( 0.549 0.039 -1.741) 1.826 2.615 ( 0.309 0.456 1.741) 1.826 2.705 ( 0.038 1.647 -3.940) 4.271 2.705 ( 1.445 -0.790 3.940) 4.271 2.901 ( 1.297 -1.682 -5.557) 5.949 2.901 ( -0.808 1.964 5.557) 5.949 3.171 ( 1.809 0.549 -5.234) 5.565 3.171 ( 1.380 1.292 5.234) 5.565 3.371 ( 1.017 -1.819 -8.048) 8.314 3.371 ( -1.067 1.791 8.048) 8.314 3.895 ( -1.079 -2.534 -2.618) 3.800 3.895 ( -2.734 0.333 2.618) 3.800 4.082 ( 4.394 0.075 -2.042) 4.846 4.082 ( 2.262 3.768 2.042) 4.846 4.215 ( 0.374 -3.658 -1.403) 3.935 4.215 ( -2.980 2.153 1.403) 3.935 4.550 ( -3.402 -0.216 -4.613) 5.736 4.550 ( -1.888 -2.838 4.613) 5.736======================= Grid point 154 (30/35) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.587 ( 0.381 -0.660 -1.618) 1.788 0.587 ( -0.381 0.660 1.618) 1.788 0.699 ( -1.598 2.767 -2.363) 3.974 0.699 ( 1.598 -2.767 2.363) 3.974 0.780 ( 0.164 -0.285 -1.371) 1.410 0.780 ( -0.164 0.285 1.371) 1.410 0.830 ( 0.579 -1.002 -4.670) 4.811 0.830 ( -0.579 1.002 4.670) 4.811 0.896 ( 0.388 -0.672 -1.927) 2.077 0.896 ( -0.388 0.672 1.927) 2.077 0.975 ( -0.003 0.005 -0.506) 0.506 0.975 ( 0.003 -0.005 0.506) 0.506 1.064 ( -0.079 0.137 -2.560) 2.565 1.064 ( 0.079 -0.137 2.560) 2.565 1.109 ( -0.516 0.895 -1.681) 1.973 1.109 ( 0.516 -0.895 1.681) 1.973 1.186 ( 0.790 -1.368 -0.289) 1.606 1.186 ( -0.790 1.368 0.289) 1.606 1.286 ( -0.594 1.028 -2.698) 2.948 1.286 ( 0.594 -1.028 2.698) 2.948 1.328 ( 0.037 -0.064 -1.833) 1.834 1.328 ( -0.037 0.064 1.833) 1.834 1.410 ( 0.322 -0.557 0.068) 0.647 1.410 ( -0.322 0.557 -0.068) 0.647 1.933 ( -0.634 1.098 -3.464) 3.689 1.933 ( 0.634 -1.098 3.464) 3.689 2.043 ( 3.616 -6.264 -8.729) 11.336 2.043 ( -3.616 6.264 8.729) 11.336 2.111 ( -2.370 4.105 -7.393) 8.782 2.111 ( 2.370 -4.105 7.393) 8.782 2.618 ( 0.103 -0.179 -2.199) 2.209 2.618 ( -0.103 0.179 2.199) 2.209 2.715 ( -1.055 1.828 -5.165) 5.580 2.715 ( 1.055 -1.828 5.165) 5.580 2.907 ( 1.504 -2.604 -9.242) 9.719 2.907 ( -1.504 2.604 9.242) 9.719 3.195 ( 3.295 -5.708 -2.588) 7.081 3.195 ( -3.295 5.708 2.588) 7.081 3.370 ( -4.075 7.058 -5.743) 9.970 3.370 ( 4.075 -7.058 5.743) 9.970 3.866 ( 1.510 -2.615 -2.879) 4.172 3.866 ( -1.510 2.615 2.879) 4.172 4.140 ( 0.176 -0.306 -0.388) 0.525 4.140 ( -0.176 0.306 0.388) 0.525 4.183 ( 0.271 -0.469 -1.037) 1.170 4.183 ( -0.271 0.469 1.037) 1.170 4.519 ( -1.339 2.319 -6.176) 6.732 4.519 ( 1.339 -2.319 6.176) 6.732======================= Grid point 166 (31/35) =======================q-point: ( 0.12 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.466 ( 2.639 4.571 5.299) 7.479 0.525 ( 0.568 0.984 12.146) 12.199 0.569 ( 2.328 4.032 -6.179) 7.737 0.593 ( 2.108 3.652 3.911) 5.751 0.700 ( 2.083 3.607 -6.733) 7.918 0.753 ( 3.689 6.390 3.577) 8.200 0.801 ( -0.876 -1.517 -2.912) 3.398 0.852 ( -0.180 -0.312 1.216) 1.268 0.856 ( -1.993 -3.452 7.220) 8.248 0.922 ( 0.165 0.286 0.346) 0.478 0.962 ( 0.823 1.426 -4.395) 4.693 0.994 ( 0.784 1.359 4.386) 4.658 0.994 ( 0.522 0.904 -1.543) 1.863 1.093 ( 0.519 0.899 -4.379) 4.500 1.130 ( -0.049 -0.085 -3.905) 3.906 1.176 ( -2.579 -4.467 -3.819) 6.418 1.224 ( -1.221 -2.116 3.003) 3.871 1.230 ( -1.708 -2.958 -1.978) 3.948 1.290 ( 1.188 2.058 4.166) 4.796 1.324 ( 0.262 0.454 -2.068) 2.134 1.369 ( -0.853 -1.477 2.678) 3.175 1.384 ( 0.245 0.424 -0.272) 0.560 1.410 ( -0.724 -1.254 -4.138) 4.384 1.415 ( -0.441 -0.765 3.189) 3.309 1.872 ( -0.443 -0.767 1.304) 1.576 1.910 ( -0.431 -0.747 -1.955) 2.137 1.974 ( -1.791 -3.101 -1.839) 4.026 2.124 ( 1.253 2.170 0.411) 2.540 2.128 ( -1.934 -3.349 1.317) 4.086 2.280 ( 1.282 2.220 -1.174) 2.819 2.567 ( -0.509 -0.882 6.344) 6.425 2.605 ( 0.566 0.980 0.385) 1.196 2.682 ( 0.794 1.375 3.305) 3.667 2.683 ( 0.844 1.463 -3.549) 3.931 2.925 ( -1.134 -1.965 0.961) 2.464 2.992 ( -2.508 -4.344 -7.772) 9.250 3.047 ( -0.923 -1.599 -4.374) 4.748 3.226 ( -2.643 -4.578 -1.986) 5.647 3.297 ( 1.387 2.402 4.974) 5.695 3.432 ( 1.767 3.061 2.715) 4.457 3.859 ( 0.554 0.959 8.821) 8.890 3.893 ( 0.980 1.697 3.051) 3.626 4.029 ( 0.033 0.057 2.896) 2.897 4.119 ( -0.239 -0.415 -4.672) 4.696 4.188 ( 1.099 1.904 -3.129) 3.824 4.219 ( -0.282 -0.489 -6.473) 6.498 4.632 ( -1.316 -2.279 -2.309) 3.502 4.633 ( -1.497 -2.593 2.792) 4.094======================= Grid point 168 (32/35) =======================q-point: ( 0.25 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.537 ( 1.500 0.004 14.476) 14.553 0.559 ( 2.522 2.693 -0.067) 3.691 0.625 ( 2.013 2.954 1.956) 4.075 0.670 ( 1.706 4.529 0.793) 4.904 0.759 ( 1.050 -1.347 1.502) 2.274 0.796 ( -1.093 -0.728 1.895) 2.306 0.805 ( 0.034 1.036 0.207) 1.056 0.856 ( 1.960 3.518 -1.301) 4.232 0.883 ( 3.429 1.854 2.173) 4.463 0.947 ( -1.159 2.730 -2.791) 4.072 0.985 ( 1.251 0.310 -2.202) 2.552 1.001 ( -0.820 0.872 -2.613) 2.874 1.020 ( 1.547 -0.542 1.172) 2.015 1.081 ( -1.884 0.236 -1.766) 2.593 1.097 ( -1.178 -1.101 -3.025) 3.428 1.121 ( -3.337 -3.274 -0.204) 4.679 1.158 ( 1.595 -0.908 -0.882) 2.036 1.185 ( -1.443 -1.431 1.962) 2.825 1.304 ( -1.220 -1.825 1.623) 2.730 1.325 ( -0.737 -0.153 0.292) 0.807 1.345 ( 0.047 -1.609 2.002) 2.569 1.378 ( -1.408 -0.220 -2.023) 2.475 1.394 ( 0.443 -0.585 -2.302) 2.416 1.402 ( -0.052 -0.350 1.645) 1.682 1.891 ( 1.596 1.147 0.470) 2.021 1.921 ( 0.418 -3.339 -2.888) 4.434 1.931 ( 0.965 1.977 -0.786) 2.336 2.050 ( -2.042 -2.299 3.557) 4.702 2.177 ( 0.746 2.326 1.370) 2.801 2.254 ( -3.983 -0.614 -1.622) 4.344 2.581 ( 1.657 0.033 4.651) 4.938 2.624 ( 0.228 0.215 4.796) 4.806 2.705 ( -0.300 2.507 0.429) 2.561 2.727 ( 1.353 2.586 -2.355) 3.750 2.902 ( -3.063 -1.123 -6.549) 7.316 2.928 ( 0.436 2.324 0.808) 2.499 3.078 ( 5.523 -2.313 -1.555) 6.186 3.130 ( -1.467 -6.006 -1.395) 6.338 3.360 ( 2.335 4.205 -2.573) 5.455 3.429 ( -2.906 -0.599 5.544) 6.288 3.881 ( -1.521 1.121 5.393) 5.715 3.944 ( 3.950 1.280 6.811) 7.976 4.075 ( -3.102 2.063 -4.353) 5.729 4.081 ( 1.638 3.812 0.034) 4.149 4.181 ( -1.061 -3.593 -5.308) 6.497 4.232 ( 2.114 -0.355 -3.775) 4.342 4.555 ( -3.312 -4.502 3.652) 6.676 4.578 ( -1.826 -2.695 -3.766) 4.977======================= Grid point 170 (33/35) =======================q-point: ( 0.38 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.572 ( 1.477 0.824 5.297) 5.560 0.598 ( 0.643 1.483 3.752) 4.085 0.667 ( -0.580 -0.301 3.044) 3.114 0.724 ( 1.375 1.783 1.620) 2.774 0.754 ( 1.857 -1.064 1.106) 2.410 0.794 ( -1.002 0.623 -0.402) 1.247 0.825 ( 1.325 3.148 -2.131) 4.026 0.868 ( -2.679 0.844 1.616) 3.240 0.914 ( -0.548 -0.725 -2.211) 2.391 0.934 ( -3.886 -0.037 -3.760) 5.407 0.964 ( 0.489 1.926 1.715) 2.625 1.005 ( -2.188 0.577 0.962) 2.459 1.044 ( 2.361 -0.381 -0.977) 2.583 1.061 ( 0.299 -0.976 -0.043) 1.022 1.087 ( 1.256 0.959 2.255) 2.754 1.119 ( 0.448 0.818 -2.914) 3.059 1.161 ( 0.551 -0.317 0.178) 0.660 1.198 ( 1.438 1.427 0.905) 2.219 1.267 ( -0.425 -1.668 1.503) 2.286 1.292 ( -1.321 -1.973 0.375) 2.403 1.324 ( -0.009 -1.296 1.446) 1.942 1.348 ( -1.841 -0.161 -0.991) 2.097 1.393 ( 0.573 -1.086 -0.489) 1.322 1.409 ( 0.576 -0.229 -0.819) 1.027 1.896 ( 2.051 -4.047 -1.751) 4.863 1.916 ( 0.275 -0.628 2.678) 2.765 1.986 ( 1.169 1.949 -4.071) 4.662 2.032 ( 2.410 -1.642 4.683) 5.517 2.167 ( -4.557 1.558 3.189) 5.776 2.200 ( -2.933 4.162 -4.101) 6.538 2.601 ( 0.957 -0.537 3.690) 3.849 2.616 ( -0.229 -0.888 6.078) 6.147 2.717 ( -0.892 2.149 1.825) 2.957 2.765 ( -0.579 3.516 -4.152) 5.471 2.873 ( 0.167 -0.576 -7.676) 7.700 2.955 ( -0.784 2.601 6.951) 7.463 3.074 ( 2.486 -6.903 -1.817) 7.558 3.180 ( 7.999 -0.822 3.604) 8.812 3.318 ( -5.261 -4.655 4.378) 8.277 3.469 ( 1.172 6.905 -8.200) 10.784 3.862 ( -1.652 1.683 -1.659) 2.884 3.950 ( -4.830 2.129 0.293) 5.287 4.068 ( 3.386 -0.920 -2.812) 4.496 4.129 ( -0.886 -2.635 -2.948) 4.052 4.179 ( 2.658 3.390 2.284) 4.876 4.247 ( -1.040 1.678 1.588) 2.533 4.461 ( -0.636 -6.223 5.156) 8.107 4.537 ( -0.503 -1.443 -6.007) 6.198======================= Grid point 184 (34/35) =======================q-point: ( 0.25 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.563 ( 1.502 2.602 9.240) 9.716 0.597 ( 0.929 1.609 3.010) 3.537 0.692 ( -1.007 -1.744 3.546) 4.078 0.703 ( 2.315 4.009 1.518) 4.872 0.733 ( -0.688 -1.192 2.812) 3.130 0.813 ( 0.688 1.192 -2.428) 2.791 0.830 ( 0.825 1.428 1.228) 2.056 0.877 ( 0.544 0.942 0.935) 1.434 0.938 ( -1.775 -3.075 -2.585) 4.392 0.959 ( 2.523 4.370 2.623) 5.687 0.995 ( -0.120 -0.208 -1.954) 1.968 1.019 ( 0.739 1.279 -2.159) 2.616 1.025 ( 0.625 1.082 -2.934) 3.189 1.033 ( -1.564 -2.709 1.341) 3.404 1.088 ( 0.219 0.380 0.638) 0.774 1.119 ( 0.379 0.656 -3.705) 3.782 1.159 ( -0.529 -0.916 3.066) 3.244 1.180 ( 1.401 2.427 -0.478) 2.843 1.267 ( -0.768 -1.330 2.260) 2.732 1.305 ( -1.268 -2.197 0.187) 2.543 1.306 ( -1.015 -1.757 2.170) 2.971 1.369 ( -0.524 -0.908 -1.651) 1.956 1.376 ( -0.555 -0.962 0.094) 1.115 1.398 ( -0.085 -0.148 -1.218) 1.230 1.854 ( -1.282 -2.220 -1.467) 2.953 1.916 ( 0.614 1.063 1.175) 1.699 1.975 ( -2.188 -3.789 4.743) 6.453 2.012 ( 2.887 5.001 -1.268) 5.912 2.215 ( -1.729 -2.995 -1.406) 3.733 2.251 ( 1.908 3.304 -0.977) 3.939 2.590 ( 0.273 0.473 5.622) 5.648 2.612 ( -0.599 -1.037 7.997) 8.087 2.754 ( 0.937 1.623 -0.686) 1.996 2.774 ( 1.371 2.375 -4.549) 5.311 2.881 ( -0.033 -0.057 -5.584) 5.584 2.977 ( 0.886 1.535 4.871) 5.184 3.020 ( -2.525 -4.373 2.912) 5.829 3.080 ( 1.527 2.645 0.387) 3.079 3.343 ( -3.961 -6.861 6.624) 10.326 3.483 ( 4.388 7.600 -10.376) 13.590 3.914 ( 0.201 0.349 -4.752) 4.769 3.967 ( 0.749 1.297 3.386) 3.703 4.081 ( -0.959 -1.661 -4.616) 4.998 4.130 ( -0.014 -0.025 0.033) 0.044 4.165 ( 1.269 2.199 1.548) 2.973 4.226 ( 1.119 1.938 -1.181) 2.530 4.449 ( -3.664 -6.347 5.322) 9.057 4.526 ( -1.346 -2.332 -5.758) 6.356======================= Grid point 186 (35/35) =======================q-point: ( 0.38 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.601 ( -1.075 1.861 2.038) 2.962 0.630 ( -0.603 1.044 8.563) 8.647 0.647 ( 0.474 -0.820 1.687) 1.935 0.710 ( 0.889 -1.540 2.522) 3.086 0.768 ( -0.252 0.436 -2.191) 2.248 0.794 ( 0.254 -0.440 -1.276) 1.373 0.867 ( -0.329 0.571 2.220) 2.316 0.870 ( -0.780 1.350 -0.083) 1.561 0.943 ( -0.415 0.719 0.476) 0.957 0.962 ( -1.588 2.750 2.041) 3.775 0.988 ( -0.760 1.316 1.057) 1.851 1.027 ( 1.105 -1.913 -0.260) 2.224 1.027 ( -0.870 1.507 -4.712) 5.023 1.043 ( 0.312 -0.541 -0.248) 0.672 1.099 ( 0.068 -0.117 0.914) 0.924 1.108 ( 0.628 -1.087 0.688) 1.432 1.172 ( -0.616 1.067 -0.821) 1.480 1.207 ( 0.562 -0.973 0.211) 1.143 1.261 ( -0.028 0.048 1.243) 1.244 1.262 ( -0.383 0.663 1.447) 1.637 1.292 ( 1.079 -1.868 2.133) 3.034 1.351 ( -0.284 0.492 -1.100) 1.238 1.369 ( 0.701 -1.214 -0.108) 1.406 1.396 ( 0.482 -0.834 -1.708) 1.960 1.836 ( 0.927 -1.605 0.061) 1.855 1.917 ( -0.279 0.484 3.336) 3.382 1.943 ( 1.500 -2.598 2.445) 3.871 2.088 ( -2.072 3.590 -1.467) 4.397 2.163 ( 0.601 -1.042 -1.591) 1.994 2.281 ( -1.321 2.289 -2.768) 3.827 2.595 ( 0.070 -0.121 5.829) 5.830 2.599 ( 0.342 -0.593 8.988) 9.014 2.766 ( -1.367 2.367 -2.203) 3.511 2.799 ( 0.169 -0.293 -6.083) 6.093 2.904 ( -1.925 3.334 -0.741) 3.921 2.953 ( 0.778 -1.347 4.427) 4.692 2.994 ( 1.491 -2.583 6.198) 6.878 3.155 ( 0.538 -0.931 3.026) 3.212 3.228 ( 1.890 -3.274 5.136) 6.378 3.583 ( -2.198 3.808 -14.013) 14.686 3.912 ( -1.252 2.169 -6.940) 7.379 3.951 ( 0.802 -1.390 -7.234) 7.410 4.077 ( -1.549 2.683 -2.057) 3.719 4.132 ( -1.163 2.014 3.783) 4.441 4.172 ( 1.609 -2.786 1.077) 3.393 4.310 ( -1.134 1.964 4.570) 5.102 4.335 ( 2.571 -4.454 4.838) 7.060 4.501 ( 0.983 -1.703 -5.734) 6.062=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/12288 10.0 1.224 1.224 1.594 0.000 0.000 -0.000 3/12288 20.0 0.533 0.533 0.821 0.000 0.000 -0.000 3/12288 30.0 0.373 0.373 0.611 0.000 0.000 -0.000 3/12288 40.0 0.310 0.310 0.525 0.000 0.000 -0.000 3/12288 50.0 0.275 0.275 0.474 0.000 0.000 -0.000 3/12288 60.0 0.249 0.249 0.433 0.000 0.000 -0.000 3/12288 70.0 0.228 0.228 0.397 0.000 0.000 -0.000 3/12288 80.0 0.209 0.209 0.366 0.000 0.000 -0.000 3/12288 90.0 0.193 0.193 0.338 0.000 0.000 -0.000 3/12288 100.0 0.179 0.179 0.313 0.000 0.000 -0.000 3/12288 110.0 0.166 0.166 0.291 0.000 0.000 -0.000 3/12288 120.0 0.155 0.155 0.272 0.000 0.000 -0.000 3/12288 130.0 0.145 0.145 0.254 0.000 0.000 -0.000 3/12288 140.0 0.137 0.137 0.239 0.000 0.000 -0.000 3/12288 150.0 0.129 0.129 0.225 0.000 0.000 -0.000 3/12288 160.0 0.122 0.122 0.213 0.000 0.000 -0.000 3/12288 170.0 0.115 0.115 0.202 0.000 0.000 -0.000 3/12288 180.0 0.109 0.109 0.192 0.000 0.000 -0.000 3/12288 190.0 0.104 0.104 0.182 0.000 0.000 -0.000 3/12288 200.0 0.099 0.099 0.174 0.000 0.000 -0.000 3/12288 210.0 0.095 0.095 0.166 0.000 0.000 -0.000 3/12288 220.0 0.091 0.091 0.159 0.000 0.000 -0.000 3/12288 230.0 0.087 0.087 0.153 0.000 0.000 -0.000 3/12288 240.0 0.084 0.084 0.147 0.000 0.000 -0.000 3/12288 250.0 0.081 0.081 0.141 0.000 0.000 -0.000 3/12288 260.0 0.078 0.078 0.136 0.000 0.000 -0.000 3/12288 270.0 0.075 0.075 0.131 0.000 0.000 -0.000 3/12288 280.0 0.072 0.072 0.127 0.000 0.000 -0.000 3/12288 290.0 0.070 0.070 0.123 0.000 0.000 -0.000 3/12288 300.0 0.068 0.068 0.119 0.000 0.000 -0.000 3/12288 310.0 0.066 0.066 0.115 0.000 0.000 -0.000 3/12288 320.0 0.064 0.064 0.111 0.000 0.000 -0.000 3/12288 330.0 0.062 0.062 0.108 0.000 0.000 -0.000 3/12288 340.0 0.060 0.060 0.105 0.000 0.000 -0.000 3/12288 350.0 0.058 0.058 0.102 0.000 0.000 -0.000 3/12288 360.0 0.057 0.057 0.099 0.000 0.000 -0.000 3/12288 370.0 0.055 0.055 0.097 0.000 0.000 -0.000 3/12288 380.0 0.054 0.054 0.094 0.000 0.000 -0.000 3/12288 390.0 0.053 0.053 0.092 0.000 0.000 -0.000 3/12288 400.0 0.051 0.051 0.090 0.000 0.000 -0.000 3/12288 410.0 0.050 0.050 0.088 0.000 0.000 -0.000 3/12288 420.0 0.049 0.049 0.085 0.000 0.000 -0.000 3/12288 430.0 0.048 0.048 0.084 0.000 0.000 -0.000 3/12288 440.0 0.047 0.047 0.082 0.000 0.000 -0.000 3/12288 450.0 0.046 0.046 0.080 0.000 0.000 -0.000 3/12288 460.0 0.045 0.045 0.078 0.000 0.000 -0.000 3/12288 470.0 0.044 0.044 0.077 0.000 0.000 -0.000 3/12288 480.0 0.043 0.043 0.075 0.000 0.000 -0.000 3/12288 490.0 0.042 0.042 0.073 0.000 0.000 -0.000 3/12288 500.0 0.041 0.041 0.072 0.000 0.000 -0.000 3/12288 510.0 0.040 0.040 0.071 0.000 0.000 -0.000 3/12288 520.0 0.040 0.040 0.069 0.000 0.000 -0.000 3/12288 530.0 0.039 0.039 0.068 0.000 0.000 -0.000 3/12288 540.0 0.038 0.038 0.067 0.000 0.000 -0.000 3/12288 550.0 0.037 0.037 0.066 0.000 0.000 -0.000 3/12288 560.0 0.037 0.037 0.064 0.000 0.000 -0.000 3/12288 570.0 0.036 0.036 0.063 0.000 0.000 -0.000 3/12288 580.0 0.036 0.036 0.062 0.000 0.000 -0.000 3/12288 590.0 0.035 0.035 0.061 0.000 0.000 -0.000 3/12288 600.0 0.034 0.034 0.060 0.000 0.000 -0.000 3/12288 610.0 0.034 0.034 0.059 0.000 0.000 -0.000 3/12288 620.0 0.033 0.033 0.058 0.000 0.000 -0.000 3/12288 630.0 0.033 0.033 0.057 0.000 0.000 -0.000 3/12288 640.0 0.032 0.032 0.056 0.000 0.000 -0.000 3/12288 650.0 0.032 0.032 0.056 0.000 0.000 -0.000 3/12288 660.0 0.031 0.031 0.055 0.000 0.000 -0.000 3/12288 670.0 0.031 0.031 0.054 0.000 0.000 -0.000 3/12288 680.0 0.030 0.030 0.053 0.000 0.000 -0.000 3/12288 690.0 0.030 0.030 0.052 0.000 0.000 -0.000 3/12288 700.0 0.029 0.029 0.052 0.000 0.000 -0.000 3/12288 710.0 0.029 0.029 0.051 0.000 0.000 -0.000 3/12288 720.0 0.029 0.029 0.050 0.000 0.000 -0.000 3/12288 730.0 0.028 0.028 0.049 0.000 0.000 -0.000 3/12288 740.0 0.028 0.028 0.049 0.000 0.000 -0.000 3/12288 750.0 0.028 0.028 0.048 0.000 0.000 -0.000 3/12288 760.0 0.027 0.027 0.048 0.000 0.000 -0.000 3/12288 770.0 0.027 0.027 0.047 0.000 0.000 -0.000 3/12288 780.0 0.026 0.026 0.046 0.000 0.000 -0.000 3/12288 790.0 0.026 0.026 0.046 0.000 0.000 -0.000 3/12288 800.0 0.026 0.026 0.045 0.000 0.000 -0.000 3/12288 810.0 0.026 0.026 0.045 0.000 0.000 -0.000 3/12288 820.0 0.025 0.025 0.044 0.000 0.000 -0.000 3/12288 830.0 0.025 0.025 0.044 0.000 0.000 -0.000 3/12288 840.0 0.025 0.025 0.043 0.000 0.000 -0.000 3/12288 850.0 0.024 0.024 0.043 0.000 0.000 -0.000 3/12288 860.0 0.024 0.024 0.042 0.000 0.000 -0.000 3/12288 870.0 0.024 0.024 0.042 0.000 0.000 -0.000 3/12288 880.0 0.023 0.023 0.041 0.000 0.000 -0.000 3/12288 890.0 0.023 0.023 0.041 0.000 0.000 -0.000 3/12288 900.0 0.023 0.023 0.040 0.000 0.000 -0.000 3/12288 910.0 0.023 0.023 0.040 0.000 0.000 -0.000 3/12288 920.0 0.022 0.022 0.039 0.000 0.000 -0.000 3/12288 930.0 0.022 0.022 0.039 0.000 0.000 -0.000 3/12288 940.0 0.022 0.022 0.038 0.000 0.000 -0.000 3/12288 950.0 0.022 0.022 0.038 0.000 0.000 -0.000 3/12288 960.0 0.022 0.022 0.038 0.000 0.000 -0.000 3/12288 970.0 0.021 0.021 0.037 0.000 0.000 -0.000 3/12288 980.0 0.021 0.021 0.037 0.000 0.000 -0.000 3/12288 990.0 0.021 0.021 0.037 0.000 0.000 -0.000 3/12288 1000.0 0.021 0.021 0.036 0.000 0.000 -0.000 3/12288Thermal conductivity related properties were written into "kappa-m884.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 07:34:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|