# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/1ca7c656-2f9b-4ccd-8b22-1be48f18149f/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 Ca(SmS2)2 / I-42d (122) / materials id 36100](https://mdr.nims.go.jp/datasets/e0e9a276-d32c-4aa3-85e3-27cc3a359167) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 09:27:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)Number of symmetry operations in supercell: 64------------------------------ primitive cell ------------------------------Lattice vectors: a -4.177097560000000 4.177097560000000 4.194482625000000 b 4.177097560000000 -4.177097560000000 4.194482625000000 c 4.177097560000000 4.177097560000000 -4.194482625000000Atomic positions (fractional): *1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *3 S 0.97857954201213 0.37723868619712 0.24863776475896 32.065 4 S 0.47994177725318 0.37860092143817 0.25136223524104 32.065 5 S 0.77142045798787 0.52005822274682 0.89865914418499 32.065 6 S 0.62276131380288 0.87139907856183 0.60134085581501 32.065 7 S 0.12723868619712 0.22857954201213 0.74863776475896 32.065 8 S 0.62139907856183 0.87276131380288 0.10134085581501 32.065 9 S 0.27005822274682 0.02142045798787 0.39865914418499 32.065 10 S 0.12860092143817 0.72994177725318 0.75136223524104 32.065 *11 Sm 0.50297255102895 0.12500000000000 0.87797255102895 150.360 12 Sm 0.87500000000000 0.75297255102895 0.37797255102895 150.360 13 Sm 0.24702744897105 0.62500000000000 0.12202744897105 150.360 14 Sm 0.37500000000000 0.49702744897105 0.62202744897105 150.360-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.354195120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.354195120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.388965250000000Atomic positions (fractional): *1 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 2 3 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 2 *5 S 0.82364845447197 0.42498931028698 0.55359023172515 32.065 > 3 6 S 0.07501068971302 0.17635154552803 0.30359023172515 32.065 > 4 7 S 0.32364845447197 0.57501068971302 0.19640976827485 32.065 > 5 8 S 0.42498931028698 0.17635154552803 0.44640976827485 32.065 > 6 9 S 0.42498931028698 0.32364845447197 0.80359023172515 32.065 > 7 10 S 0.17635154552803 0.92498931028698 0.69640976827485 32.065 > 8 11 S 0.07501068971302 0.32364845447197 0.94640976827485 32.065 > 9 12 S 0.67635154552803 0.07501068971302 0.05359023172515 32.065 > 10 13 S 0.32364845447197 0.92498931028698 0.05359023172515 32.065 > 3 14 S 0.57501068971302 0.67635154552803 0.80359023172515 32.065 > 4 15 S 0.82364845447197 0.07501068971302 0.69640976827485 32.065 > 5 16 S 0.92498931028698 0.67635154552803 0.94640976827485 32.065 > 6 17 S 0.92498931028698 0.82364845447197 0.30359023172515 32.065 > 7 18 S 0.67635154552803 0.42498931028698 0.19640976827485 32.065 > 8 19 S 0.57501068971302 0.82364845447197 0.44640976827485 32.065 > 9 20 S 0.17635154552803 0.57501068971302 0.55359023172515 32.065 > 10 *21 Sm 0.25000000000000 0.62797255102895 0.87500000000000 150.360 > 11 22 Sm 0.12797255102895 0.25000000000000 0.62500000000000 150.360 > 12 23 Sm 0.25000000000000 0.87202744897105 0.37500000000000 150.360 > 13 24 Sm 0.37202744897105 0.25000000000000 0.12500000000000 150.360 > 14 25 Sm 0.75000000000000 0.12797255102895 0.37500000000000 150.360 > 11 26 Sm 0.62797255102895 0.75000000000000 0.12500000000000 150.360 > 12 27 Sm 0.75000000000000 0.37202744897105 0.87500000000000 150.360 > 13 28 Sm 0.87202744897105 0.75000000000000 0.62500000000000 150.360 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 16.708390240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.708390240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.388965250000000Atomic positions (fractional): *1 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 2 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 2 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 2 8 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 2 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 2 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 2 15 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 2 16 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 2 *17 S 0.41182422723599 0.21249465514349 0.55359023172515 32.065 > 3 18 S 0.91182422723599 0.21249465514349 0.55359023172515 32.065 > 3 19 S 0.41182422723599 0.71249465514349 0.55359023172515 32.065 > 3 20 S 0.91182422723599 0.71249465514349 0.55359023172515 32.065 > 3 21 S 0.03750534485651 0.08817577276401 0.30359023172515 32.065 > 4 22 S 0.53750534485651 0.08817577276401 0.30359023172515 32.065 > 4 23 S 0.03750534485651 0.58817577276401 0.30359023172515 32.065 > 4 24 S 0.53750534485651 0.58817577276401 0.30359023172515 32.065 > 4 25 S 0.16182422723599 0.28750534485651 0.19640976827485 32.065 > 5 26 S 0.66182422723599 0.28750534485651 0.19640976827485 32.065 > 5 27 S 0.16182422723599 0.78750534485651 0.19640976827485 32.065 > 5 28 S 0.66182422723599 0.78750534485651 0.19640976827485 32.065 > 5 29 S 0.21249465514349 0.08817577276401 0.44640976827485 32.065 > 6 30 S 0.71249465514349 0.08817577276401 0.44640976827485 32.065 > 6 31 S 0.21249465514349 0.58817577276401 0.44640976827485 32.065 > 6 32 S 0.71249465514349 0.58817577276401 0.44640976827485 32.065 > 6 33 S 0.21249465514349 0.16182422723599 0.80359023172515 32.065 > 7 34 S 0.71249465514349 0.16182422723599 0.80359023172515 32.065 > 7 35 S 0.21249465514349 0.66182422723599 0.80359023172515 32.065 > 7 36 S 0.71249465514349 0.66182422723599 0.80359023172515 32.065 > 7 37 S 0.08817577276401 0.46249465514349 0.69640976827485 32.065 > 8 38 S 0.58817577276401 0.46249465514349 0.69640976827485 32.065 > 8 39 S 0.08817577276401 0.96249465514349 0.69640976827485 32.065 > 8 40 S 0.58817577276401 0.96249465514349 0.69640976827485 32.065 > 8 41 S 0.03750534485651 0.16182422723599 0.94640976827485 32.065 > 9 42 S 0.53750534485651 0.16182422723599 0.94640976827485 32.065 > 9 43 S 0.03750534485651 0.66182422723599 0.94640976827485 32.065 > 9 44 S 0.53750534485651 0.66182422723599 0.94640976827485 32.065 > 9 45 S 0.33817577276401 0.03750534485651 0.05359023172515 32.065 > 10 46 S 0.83817577276401 0.03750534485651 0.05359023172515 32.065 > 10 47 S 0.33817577276401 0.53750534485651 0.05359023172515 32.065 > 10 48 S 0.83817577276401 0.53750534485651 0.05359023172515 32.065 > 10 49 S 0.16182422723599 0.46249465514349 0.05359023172515 32.065 > 3 50 S 0.66182422723599 0.46249465514349 0.05359023172515 32.065 > 3 51 S 0.16182422723599 0.96249465514349 0.05359023172515 32.065 > 3 52 S 0.66182422723599 0.96249465514349 0.05359023172515 32.065 > 3 53 S 0.28750534485651 0.33817577276401 0.80359023172515 32.065 > 4 54 S 0.78750534485651 0.33817577276401 0.80359023172515 32.065 > 4 55 S 0.28750534485651 0.83817577276401 0.80359023172515 32.065 > 4 56 S 0.78750534485651 0.83817577276401 0.80359023172515 32.065 > 4 57 S 0.41182422723599 0.03750534485651 0.69640976827485 32.065 > 5 58 S 0.91182422723599 0.03750534485651 0.69640976827485 32.065 > 5 59 S 0.41182422723599 0.53750534485651 0.69640976827485 32.065 > 5 60 S 0.91182422723599 0.53750534485651 0.69640976827485 32.065 > 5 61 S 0.46249465514349 0.33817577276401 0.94640976827485 32.065 > 6 62 S 0.96249465514349 0.33817577276401 0.94640976827485 32.065 > 6 63 S 0.46249465514349 0.83817577276401 0.94640976827485 32.065 > 6 64 S 0.96249465514349 0.83817577276401 0.94640976827485 32.065 > 6 65 S 0.46249465514349 0.41182422723599 0.30359023172515 32.065 > 7 66 S 0.96249465514349 0.41182422723599 0.30359023172515 32.065 > 7 67 S 0.46249465514349 0.91182422723599 0.30359023172515 32.065 > 7 68 S 0.96249465514349 0.91182422723599 0.30359023172515 32.065 > 7 69 S 0.33817577276401 0.21249465514349 0.19640976827485 32.065 > 8 70 S 0.83817577276401 0.21249465514349 0.19640976827485 32.065 > 8 71 S 0.33817577276401 0.71249465514349 0.19640976827485 32.065 > 8 72 S 0.83817577276401 0.71249465514349 0.19640976827485 32.065 > 8 73 S 0.28750534485651 0.41182422723599 0.44640976827485 32.065 > 9 74 S 0.78750534485651 0.41182422723599 0.44640976827485 32.065 > 9 75 S 0.28750534485651 0.91182422723599 0.44640976827485 32.065 > 9 76 S 0.78750534485651 0.91182422723599 0.44640976827485 32.065 > 9 77 S 0.08817577276401 0.28750534485651 0.55359023172515 32.065 > 10 78 S 0.58817577276401 0.28750534485651 0.55359023172515 32.065 > 10 79 S 0.08817577276401 0.78750534485651 0.55359023172515 32.065 > 10 80 S 0.58817577276401 0.78750534485651 0.55359023172515 32.065 > 10 *81 Sm 0.12500000000000 0.31398627551447 0.87500000000000 150.360 > 11 82 Sm 0.62500000000000 0.31398627551447 0.87500000000000 150.360 > 11 83 Sm 0.12500000000000 0.81398627551447 0.87500000000000 150.360 > 11 84 Sm 0.62500000000000 0.81398627551447 0.87500000000000 150.360 > 11 85 Sm 0.06398627551447 0.12500000000000 0.62500000000000 150.360 > 12 86 Sm 0.56398627551447 0.12500000000000 0.62500000000000 150.360 > 12 87 Sm 0.06398627551447 0.62500000000000 0.62500000000000 150.360 > 12 88 Sm 0.56398627551447 0.62500000000000 0.62500000000000 150.360 > 12 89 Sm 0.12500000000000 0.43601372448553 0.37500000000000 150.360 > 13 90 Sm 0.62500000000000 0.43601372448553 0.37500000000000 150.360 > 13 91 Sm 0.12500000000000 0.93601372448553 0.37500000000000 150.360 > 13 92 Sm 0.62500000000000 0.93601372448553 0.37500000000000 150.360 > 13 93 Sm 0.18601372448553 0.12500000000000 0.12500000000000 150.360 > 14 94 Sm 0.68601372448553 0.12500000000000 0.12500000000000 150.360 > 14 95 Sm 0.18601372448553 0.62500000000000 0.12500000000000 150.360 > 14 96 Sm 0.68601372448553 0.62500000000000 0.12500000000000 150.360 > 14 97 Sm 0.37500000000000 0.06398627551447 0.37500000000000 150.360 > 11 98 Sm 0.87500000000000 0.06398627551447 0.37500000000000 150.360 > 11 99 Sm 0.37500000000000 0.56398627551447 0.37500000000000 150.360 > 11 100 Sm 0.87500000000000 0.56398627551447 0.37500000000000 150.360 > 11 101 Sm 0.31398627551447 0.37500000000000 0.12500000000000 150.360 > 12 102 Sm 0.81398627551447 0.37500000000000 0.12500000000000 150.360 > 12 103 Sm 0.31398627551447 0.87500000000000 0.12500000000000 150.360 > 12 104 Sm 0.81398627551447 0.87500000000000 0.12500000000000 150.360 > 12 105 Sm 0.37500000000000 0.18601372448553 0.87500000000000 150.360 > 13 106 Sm 0.87500000000000 0.18601372448553 0.87500000000000 150.360 > 13 107 Sm 0.37500000000000 0.68601372448553 0.87500000000000 150.360 > 13 108 Sm 0.87500000000000 0.68601372448553 0.87500000000000 150.360 > 13 109 Sm 0.43601372448553 0.37500000000000 0.62500000000000 150.360 > 14 110 Sm 0.93601372448553 0.37500000000000 0.62500000000000 150.360 > 14 111 Sm 0.43601372448553 0.87500000000000 0.62500000000000 150.360 > 14 112 Sm 0.93601372448553 0.87500000000000 0.62500000000000 150.360 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.2481113 0.0000000 0.0000000 0.0000000 8.2481113 0.0000000 0.0000000 0.0000000 8.2195975-------------------------- Born effective charges -------------------------- 1 Ca 2.4555377 -0.0715615 -0.0000000 0.0715615 2.4555377 0.0000000 0.0000000 0.0000000 2.8374141 2 Ca 2.4555377 0.0715615 -0.0000000 -0.0715615 2.4555377 0.0000000 0.0000000 0.0000000 2.8374141 3 S -2.3171138 0.1602593 0.1694723 0.1214552 -2.9354898 -0.2524137 0.0527298 -0.3848345 -2.6255858 4 S -2.9354898 0.1214552 0.2524137 0.1602593 -2.3171138 -0.1694723 0.3848345 -0.0527298 -2.6255858 5 S -2.3171138 -0.1602593 -0.1694723 -0.1214552 -2.9354898 -0.2524137 -0.0527298 -0.3848345 -2.6255858 6 S -2.9354898 -0.1214552 0.2524137 -0.1602593 -2.3171138 0.1694723 0.3848345 0.0527298 -2.6255858 7 S -2.9354898 0.1214552 -0.2524137 0.1602593 -2.3171138 0.1694723 -0.3848345 0.0527298 -2.6255858 8 S -2.3171138 -0.1602593 0.1694723 -0.1214552 -2.9354898 0.2524137 0.0527298 0.3848345 -2.6255858 9 S -2.9354898 -0.1214552 -0.2524137 -0.1602593 -2.3171138 -0.1694723 -0.3848345 -0.0527298 -2.6255858 10 S -2.3171138 0.1602593 -0.1694723 0.1214552 -2.9354898 0.2524137 -0.0527298 0.3848345 -2.6255858 11 Sm 4.2062306 0.0000000 0.2698769 0.0000000 3.8434388 0.0000000 0.2377546 0.0000000 3.8324645 12 Sm 3.8434388 0.0000000 -0.0000000 0.0000000 4.2062306 0.2698769 0.0000000 0.2377546 3.8324645 13 Sm 4.2062306 0.0000000 -0.2698769 0.0000000 3.8434388 0.0000000 -0.2377546 0.0000000 3.8324645 14 Sm 3.8434388 0.0000000 -0.0000000 0.0000000 4.2062306 -0.2698769 0.0000000 -0.2377546 3.8324645----------------------------------------------------------------------------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: 336/336Permutation basis: 8736/8736Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 937Number of blocks in projector: 937Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 390Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 236Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 119Use standard eigh solver.Tree of FC basis block matrices:- (937, 920), data: False|-- (119, 116), data: True|-- (192, 189), data: True|-- (236, 231), data: True|-- (390, 384), data: True-----Solver_atoms: 1 -- 112 / 112Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 240 - Time: 1.055Solver_block: 200 / 240 - Time: 1.016Solver_block: 240 / 240 - Time: 0.501Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.708--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336Permutation basis: 8736/8736Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 937Number of blocks in projector: 937Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 390Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 236Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 119Use standard eigh solver.Tree of FC basis block matrices:- (937, 920), data: False|-- (119, 116), data: True|-- (192, 189), data: True|-- (236, 231), data: True|-- (390, 384), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 09:28:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:28:08]-------------------------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: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.177097560000000 4.177097560000000 4.194482625000000 b 4.177097560000000 -4.177097560000000 4.194482625000000 c 4.177097560000000 4.177097560000000 -4.194482625000000Atomic positions (fractional): 1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 3 S 0.97857954201213 0.37723868619712 0.24863776475896 32.065 4 S 0.47994177725318 0.37860092143817 0.25136223524104 32.065 5 S 0.77142045798787 0.52005822274682 0.89865914418499 32.065 6 S 0.62276131380288 0.87139907856183 0.60134085581501 32.065 7 S 0.12723868619712 0.22857954201213 0.74863776475896 32.065 8 S 0.62139907856183 0.87276131380288 0.10134085581501 32.065 9 S 0.27005822274682 0.02142045798787 0.39865914418499 32.065 10 S 0.12860092143817 0.72994177725318 0.75136223524104 32.065 11 Sm 0.50297255102895 0.12500000000000 0.87797255102895 150.360 12 Sm 0.87500000000000 0.75297255102895 0.37797255102895 150.360 13 Sm 0.24702744897105 0.62500000000000 0.12202744897105 150.360 14 Sm 0.37500000000000 0.49702744897105 0.62202744897105 150.360-------------------------------- supercell ---------------------------------Lattice vectors: a 16.708390240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.708390240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.388965250000000Atomic positions (fractional): 1 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 5 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 8 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 5 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 5 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 5 15 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 5 16 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 5 17 S 0.41182422723599 0.21249465514349 0.55359023172515 32.065 > 17 18 S 0.91182422723599 0.21249465514349 0.55359023172515 32.065 > 17 19 S 0.41182422723599 0.71249465514349 0.55359023172515 32.065 > 17 20 S 0.91182422723599 0.71249465514349 0.55359023172515 32.065 > 17 21 S 0.03750534485651 0.08817577276401 0.30359023172515 32.065 > 21 22 S 0.53750534485651 0.08817577276401 0.30359023172515 32.065 > 21 23 S 0.03750534485651 0.58817577276401 0.30359023172515 32.065 > 21 24 S 0.53750534485651 0.58817577276401 0.30359023172515 32.065 > 21 25 S 0.16182422723599 0.28750534485651 0.19640976827485 32.065 > 25 26 S 0.66182422723599 0.28750534485651 0.19640976827485 32.065 > 25 27 S 0.16182422723599 0.78750534485651 0.19640976827485 32.065 > 25 28 S 0.66182422723599 0.78750534485651 0.19640976827485 32.065 > 25 29 S 0.21249465514349 0.08817577276401 0.44640976827485 32.065 > 29 30 S 0.71249465514349 0.08817577276401 0.44640976827485 32.065 > 29 31 S 0.21249465514349 0.58817577276401 0.44640976827485 32.065 > 29 32 S 0.71249465514349 0.58817577276401 0.44640976827485 32.065 > 29 33 S 0.21249465514349 0.16182422723599 0.80359023172515 32.065 > 33 34 S 0.71249465514349 0.16182422723599 0.80359023172515 32.065 > 33 35 S 0.21249465514349 0.66182422723599 0.80359023172515 32.065 > 33 36 S 0.71249465514349 0.66182422723599 0.80359023172515 32.065 > 33 37 S 0.08817577276401 0.46249465514349 0.69640976827485 32.065 > 37 38 S 0.58817577276401 0.46249465514349 0.69640976827485 32.065 > 37 39 S 0.08817577276401 0.96249465514349 0.69640976827485 32.065 > 37 40 S 0.58817577276401 0.96249465514349 0.69640976827485 32.065 > 37 41 S 0.03750534485651 0.16182422723599 0.94640976827485 32.065 > 41 42 S 0.53750534485651 0.16182422723599 0.94640976827485 32.065 > 41 43 S 0.03750534485651 0.66182422723599 0.94640976827485 32.065 > 41 44 S 0.53750534485651 0.66182422723599 0.94640976827485 32.065 > 41 45 S 0.33817577276401 0.03750534485651 0.05359023172515 32.065 > 45 46 S 0.83817577276401 0.03750534485651 0.05359023172515 32.065 > 45 47 S 0.33817577276401 0.53750534485651 0.05359023172515 32.065 > 45 48 S 0.83817577276401 0.53750534485651 0.05359023172515 32.065 > 45 49 S 0.16182422723599 0.46249465514349 0.05359023172515 32.065 > 17 50 S 0.66182422723599 0.46249465514349 0.05359023172515 32.065 > 17 51 S 0.16182422723599 0.96249465514349 0.05359023172515 32.065 > 17 52 S 0.66182422723599 0.96249465514349 0.05359023172515 32.065 > 17 53 S 0.28750534485651 0.33817577276401 0.80359023172515 32.065 > 21 54 S 0.78750534485651 0.33817577276401 0.80359023172515 32.065 > 21 55 S 0.28750534485651 0.83817577276401 0.80359023172515 32.065 > 21 56 S 0.78750534485651 0.83817577276401 0.80359023172515 32.065 > 21 57 S 0.41182422723599 0.03750534485651 0.69640976827485 32.065 > 25 58 S 0.91182422723599 0.03750534485651 0.69640976827485 32.065 > 25 59 S 0.41182422723599 0.53750534485651 0.69640976827485 32.065 > 25 60 S 0.91182422723599 0.53750534485651 0.69640976827485 32.065 > 25 61 S 0.46249465514349 0.33817577276401 0.94640976827485 32.065 > 29 62 S 0.96249465514349 0.33817577276401 0.94640976827485 32.065 > 29 63 S 0.46249465514349 0.83817577276401 0.94640976827485 32.065 > 29 64 S 0.96249465514349 0.83817577276401 0.94640976827485 32.065 > 29 65 S 0.46249465514349 0.41182422723599 0.30359023172515 32.065 > 33 66 S 0.96249465514349 0.41182422723599 0.30359023172515 32.065 > 33 67 S 0.46249465514349 0.91182422723599 0.30359023172515 32.065 > 33 68 S 0.96249465514349 0.91182422723599 0.30359023172515 32.065 > 33 69 S 0.33817577276401 0.21249465514349 0.19640976827485 32.065 > 37 70 S 0.83817577276401 0.21249465514349 0.19640976827485 32.065 > 37 71 S 0.33817577276401 0.71249465514349 0.19640976827485 32.065 > 37 72 S 0.83817577276401 0.71249465514349 0.19640976827485 32.065 > 37 73 S 0.28750534485651 0.41182422723599 0.44640976827485 32.065 > 41 74 S 0.78750534485651 0.41182422723599 0.44640976827485 32.065 > 41 75 S 0.28750534485651 0.91182422723599 0.44640976827485 32.065 > 41 76 S 0.78750534485651 0.91182422723599 0.44640976827485 32.065 > 41 77 S 0.08817577276401 0.28750534485651 0.55359023172515 32.065 > 45 78 S 0.58817577276401 0.28750534485651 0.55359023172515 32.065 > 45 79 S 0.08817577276401 0.78750534485651 0.55359023172515 32.065 > 45 80 S 0.58817577276401 0.78750534485651 0.55359023172515 32.065 > 45 81 Sm 0.12500000000000 0.31398627551447 0.87500000000000 150.360 > 81 82 Sm 0.62500000000000 0.31398627551447 0.87500000000000 150.360 > 81 83 Sm 0.12500000000000 0.81398627551447 0.87500000000000 150.360 > 81 84 Sm 0.62500000000000 0.81398627551447 0.87500000000000 150.360 > 81 85 Sm 0.06398627551447 0.12500000000000 0.62500000000000 150.360 > 85 86 Sm 0.56398627551447 0.12500000000000 0.62500000000000 150.360 > 85 87 Sm 0.06398627551447 0.62500000000000 0.62500000000000 150.360 > 85 88 Sm 0.56398627551447 0.62500000000000 0.62500000000000 150.360 > 85 89 Sm 0.12500000000000 0.43601372448553 0.37500000000000 150.360 > 89 90 Sm 0.62500000000000 0.43601372448553 0.37500000000000 150.360 > 89 91 Sm 0.12500000000000 0.93601372448553 0.37500000000000 150.360 > 89 92 Sm 0.62500000000000 0.93601372448553 0.37500000000000 150.360 > 89 93 Sm 0.18601372448553 0.12500000000000 0.12500000000000 150.360 > 93 94 Sm 0.68601372448553 0.12500000000000 0.12500000000000 150.360 > 93 95 Sm 0.18601372448553 0.62500000000000 0.12500000000000 150.360 > 93 96 Sm 0.68601372448553 0.62500000000000 0.12500000000000 150.360 > 93 97 Sm 0.37500000000000 0.06398627551447 0.37500000000000 150.360 > 81 98 Sm 0.87500000000000 0.06398627551447 0.37500000000000 150.360 > 81 99 Sm 0.37500000000000 0.56398627551447 0.37500000000000 150.360 > 81 100 Sm 0.87500000000000 0.56398627551447 0.37500000000000 150.360 > 81 101 Sm 0.31398627551447 0.37500000000000 0.12500000000000 150.360 > 85 102 Sm 0.81398627551447 0.37500000000000 0.12500000000000 150.360 > 85 103 Sm 0.31398627551447 0.87500000000000 0.12500000000000 150.360 > 85 104 Sm 0.81398627551447 0.87500000000000 0.12500000000000 150.360 > 85 105 Sm 0.37500000000000 0.18601372448553 0.87500000000000 150.360 > 89 106 Sm 0.87500000000000 0.18601372448553 0.87500000000000 150.360 > 89 107 Sm 0.37500000000000 0.68601372448553 0.87500000000000 150.360 > 89 108 Sm 0.87500000000000 0.68601372448553 0.87500000000000 150.360 > 89 109 Sm 0.43601372448553 0.37500000000000 0.62500000000000 150.360 > 93 110 Sm 0.93601372448553 0.37500000000000 0.62500000000000 150.360 > 93 111 Sm 0.43601372448553 0.87500000000000 0.62500000000000 150.360 > 93 112 Sm 0.93601372448553 0.87500000000000 0.62500000000000 150.360 > 93----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.2481113 0.0000000 0.0000000 0.0000000 8.2481113 0.0000000 0.0000000 0.0000000 8.2195975-------------------------- Born effective charges -------------------------- 1 Ca 2.4555377 -0.0715615 -0.0000000 0.0715615 2.4555377 0.0000000 0.0000000 0.0000000 2.8374141 2 Ca 2.4555377 0.0715615 -0.0000000 -0.0715615 2.4555377 0.0000000 0.0000000 0.0000000 2.8374141 3 S -2.3171138 0.1602593 0.1694723 0.1214552 -2.9354898 -0.2524137 0.0527298 -0.3848345 -2.6255858 4 S -2.9354898 0.1214552 0.2524137 0.1602593 -2.3171138 -0.1694723 0.3848345 -0.0527298 -2.6255858 5 S -2.3171138 -0.1602593 -0.1694723 -0.1214552 -2.9354898 -0.2524137 -0.0527298 -0.3848345 -2.6255858 6 S -2.9354898 -0.1214552 0.2524137 -0.1602593 -2.3171138 0.1694723 0.3848345 0.0527298 -2.6255858 7 S -2.9354898 0.1214552 -0.2524137 0.1602593 -2.3171138 0.1694723 -0.3848345 0.0527298 -2.6255858 8 S -2.3171138 -0.1602593 0.1694723 -0.1214552 -2.9354898 0.2524137 0.0527298 0.3848345 -2.6255858 9 S -2.9354898 -0.1214552 -0.2524137 -0.1602593 -2.3171138 -0.1694723 -0.3848345 -0.0527298 -2.6255858 10 S -2.3171138 0.1602593 -0.1694723 0.1214552 -2.9354898 0.2524137 -0.0527298 0.3848345 -2.6255858 11 Sm 4.2062306 0.0000000 0.2698769 0.0000000 3.8434388 0.0000000 0.2377546 0.0000000 3.8324645 12 Sm 3.8434388 0.0000000 -0.0000000 0.0000000 4.2062306 0.2698769 0.0000000 0.2377546 3.8324645 13 Sm 4.2062306 0.0000000 -0.2698769 0.0000000 3.8434388 0.0000000 -0.2377546 0.0000000 3.8324645 14 Sm 3.8434388 0.0000000 -0.0000000 0.0000000 4.2062306 -0.2698769 0.0000000 -0.2377546 3.8324645----------------------------------------------------------------------------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] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 81, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 09:28:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:28:20]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.177097560000000 4.177097560000000 4.194482625000000 b 4.177097560000000 -4.177097560000000 4.194482625000000 c 4.177097560000000 4.177097560000000 -4.194482625000000Atomic positions (fractional): 1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 3 S 0.97857954201213 0.37723868619712 0.24863776475896 32.065 4 S 0.47994177725318 0.37860092143817 0.25136223524104 32.065 5 S 0.77142045798787 0.52005822274682 0.89865914418499 32.065 6 S 0.62276131380288 0.87139907856183 0.60134085581501 32.065 7 S 0.12723868619712 0.22857954201213 0.74863776475896 32.065 8 S 0.62139907856183 0.87276131380288 0.10134085581501 32.065 9 S 0.27005822274682 0.02142045798787 0.39865914418499 32.065 10 S 0.12860092143817 0.72994177725318 0.75136223524104 32.065 11 Sm 0.50297255102895 0.12500000000000 0.87797255102895 150.360 12 Sm 0.87500000000000 0.75297255102895 0.37797255102895 150.360 13 Sm 0.24702744897105 0.62500000000000 0.12202744897105 150.360 14 Sm 0.37500000000000 0.49702744897105 0.62202744897105 150.360-------------------------------- supercell ---------------------------------Lattice vectors: a 16.708390240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.708390240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.388965250000000Atomic positions (fractional): 1 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 5 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 8 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 5 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 5 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 5 15 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 5 16 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 5 17 S 0.41182422723599 0.21249465514349 0.55359023172515 32.065 > 17 18 S 0.91182422723599 0.21249465514349 0.55359023172515 32.065 > 17 19 S 0.41182422723599 0.71249465514349 0.55359023172515 32.065 > 17 20 S 0.91182422723599 0.71249465514349 0.55359023172515 32.065 > 17 21 S 0.03750534485651 0.08817577276401 0.30359023172515 32.065 > 21 22 S 0.53750534485651 0.08817577276401 0.30359023172515 32.065 > 21 23 S 0.03750534485651 0.58817577276401 0.30359023172515 32.065 > 21 24 S 0.53750534485651 0.58817577276401 0.30359023172515 32.065 > 21 25 S 0.16182422723599 0.28750534485651 0.19640976827485 32.065 > 25 26 S 0.66182422723599 0.28750534485651 0.19640976827485 32.065 > 25 27 S 0.16182422723599 0.78750534485651 0.19640976827485 32.065 > 25 28 S 0.66182422723599 0.78750534485651 0.19640976827485 32.065 > 25 29 S 0.21249465514349 0.08817577276401 0.44640976827485 32.065 > 29 30 S 0.71249465514349 0.08817577276401 0.44640976827485 32.065 > 29 31 S 0.21249465514349 0.58817577276401 0.44640976827485 32.065 > 29 32 S 0.71249465514349 0.58817577276401 0.44640976827485 32.065 > 29 33 S 0.21249465514349 0.16182422723599 0.80359023172515 32.065 > 33 34 S 0.71249465514349 0.16182422723599 0.80359023172515 32.065 > 33 35 S 0.21249465514349 0.66182422723599 0.80359023172515 32.065 > 33 36 S 0.71249465514349 0.66182422723599 0.80359023172515 32.065 > 33 37 S 0.08817577276401 0.46249465514349 0.69640976827485 32.065 > 37 38 S 0.58817577276401 0.46249465514349 0.69640976827485 32.065 > 37 39 S 0.08817577276401 0.96249465514349 0.69640976827485 32.065 > 37 40 S 0.58817577276401 0.96249465514349 0.69640976827485 32.065 > 37 41 S 0.03750534485651 0.16182422723599 0.94640976827485 32.065 > 41 42 S 0.53750534485651 0.16182422723599 0.94640976827485 32.065 > 41 43 S 0.03750534485651 0.66182422723599 0.94640976827485 32.065 > 41 44 S 0.53750534485651 0.66182422723599 0.94640976827485 32.065 > 41 45 S 0.33817577276401 0.03750534485651 0.05359023172515 32.065 > 45 46 S 0.83817577276401 0.03750534485651 0.05359023172515 32.065 > 45 47 S 0.33817577276401 0.53750534485651 0.05359023172515 32.065 > 45 48 S 0.83817577276401 0.53750534485651 0.05359023172515 32.065 > 45 49 S 0.16182422723599 0.46249465514349 0.05359023172515 32.065 > 17 50 S 0.66182422723599 0.46249465514349 0.05359023172515 32.065 > 17 51 S 0.16182422723599 0.96249465514349 0.05359023172515 32.065 > 17 52 S 0.66182422723599 0.96249465514349 0.05359023172515 32.065 > 17 53 S 0.28750534485651 0.33817577276401 0.80359023172515 32.065 > 21 54 S 0.78750534485651 0.33817577276401 0.80359023172515 32.065 > 21 55 S 0.28750534485651 0.83817577276401 0.80359023172515 32.065 > 21 56 S 0.78750534485651 0.83817577276401 0.80359023172515 32.065 > 21 57 S 0.41182422723599 0.03750534485651 0.69640976827485 32.065 > 25 58 S 0.91182422723599 0.03750534485651 0.69640976827485 32.065 > 25 59 S 0.41182422723599 0.53750534485651 0.69640976827485 32.065 > 25 60 S 0.91182422723599 0.53750534485651 0.69640976827485 32.065 > 25 61 S 0.46249465514349 0.33817577276401 0.94640976827485 32.065 > 29 62 S 0.96249465514349 0.33817577276401 0.94640976827485 32.065 > 29 63 S 0.46249465514349 0.83817577276401 0.94640976827485 32.065 > 29 64 S 0.96249465514349 0.83817577276401 0.94640976827485 32.065 > 29 65 S 0.46249465514349 0.41182422723599 0.30359023172515 32.065 > 33 66 S 0.96249465514349 0.41182422723599 0.30359023172515 32.065 > 33 67 S 0.46249465514349 0.91182422723599 0.30359023172515 32.065 > 33 68 S 0.96249465514349 0.91182422723599 0.30359023172515 32.065 > 33 69 S 0.33817577276401 0.21249465514349 0.19640976827485 32.065 > 37 70 S 0.83817577276401 0.21249465514349 0.19640976827485 32.065 > 37 71 S 0.33817577276401 0.71249465514349 0.19640976827485 32.065 > 37 72 S 0.83817577276401 0.71249465514349 0.19640976827485 32.065 > 37 73 S 0.28750534485651 0.41182422723599 0.44640976827485 32.065 > 41 74 S 0.78750534485651 0.41182422723599 0.44640976827485 32.065 > 41 75 S 0.28750534485651 0.91182422723599 0.44640976827485 32.065 > 41 76 S 0.78750534485651 0.91182422723599 0.44640976827485 32.065 > 41 77 S 0.08817577276401 0.28750534485651 0.55359023172515 32.065 > 45 78 S 0.58817577276401 0.28750534485651 0.55359023172515 32.065 > 45 79 S 0.08817577276401 0.78750534485651 0.55359023172515 32.065 > 45 80 S 0.58817577276401 0.78750534485651 0.55359023172515 32.065 > 45 81 Sm 0.12500000000000 0.31398627551447 0.87500000000000 150.360 > 81 82 Sm 0.62500000000000 0.31398627551447 0.87500000000000 150.360 > 81 83 Sm 0.12500000000000 0.81398627551447 0.87500000000000 150.360 > 81 84 Sm 0.62500000000000 0.81398627551447 0.87500000000000 150.360 > 81 85 Sm 0.06398627551447 0.12500000000000 0.62500000000000 150.360 > 85 86 Sm 0.56398627551447 0.12500000000000 0.62500000000000 150.360 > 85 87 Sm 0.06398627551447 0.62500000000000 0.62500000000000 150.360 > 85 88 Sm 0.56398627551447 0.62500000000000 0.62500000000000 150.360 > 85 89 Sm 0.12500000000000 0.43601372448553 0.37500000000000 150.360 > 89 90 Sm 0.62500000000000 0.43601372448553 0.37500000000000 150.360 > 89 91 Sm 0.12500000000000 0.93601372448553 0.37500000000000 150.360 > 89 92 Sm 0.62500000000000 0.93601372448553 0.37500000000000 150.360 > 89 93 Sm 0.18601372448553 0.12500000000000 0.12500000000000 150.360 > 93 94 Sm 0.68601372448553 0.12500000000000 0.12500000000000 150.360 > 93 95 Sm 0.18601372448553 0.62500000000000 0.12500000000000 150.360 > 93 96 Sm 0.68601372448553 0.62500000000000 0.12500000000000 150.360 > 93 97 Sm 0.37500000000000 0.06398627551447 0.37500000000000 150.360 > 81 98 Sm 0.87500000000000 0.06398627551447 0.37500000000000 150.360 > 81 99 Sm 0.37500000000000 0.56398627551447 0.37500000000000 150.360 > 81 100 Sm 0.87500000000000 0.56398627551447 0.37500000000000 150.360 > 81 101 Sm 0.31398627551447 0.37500000000000 0.12500000000000 150.360 > 85 102 Sm 0.81398627551447 0.37500000000000 0.12500000000000 150.360 > 85 103 Sm 0.31398627551447 0.87500000000000 0.12500000000000 150.360 > 85 104 Sm 0.81398627551447 0.87500000000000 0.12500000000000 150.360 > 85 105 Sm 0.37500000000000 0.18601372448553 0.87500000000000 150.360 > 89 106 Sm 0.87500000000000 0.18601372448553 0.87500000000000 150.360 > 89 107 Sm 0.37500000000000 0.68601372448553 0.87500000000000 150.360 > 89 108 Sm 0.87500000000000 0.68601372448553 0.87500000000000 150.360 > 89 109 Sm 0.43601372448553 0.37500000000000 0.62500000000000 150.360 > 93 110 Sm 0.93601372448553 0.37500000000000 0.62500000000000 150.360 > 93 111 Sm 0.43601372448553 0.87500000000000 0.62500000000000 150.360 > 93 112 Sm 0.93601372448553 0.87500000000000 0.62500000000000 150.360 > 93----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 8.2481113 0.0000000 0.0000000 0.0000000 8.2481113 0.0000000 0.0000000 0.0000000 8.2195975-------------------------- Born effective charges -------------------------- 1 Ca 2.4555377 -0.0715615 -0.0000000 0.0715615 2.4555377 0.0000000 0.0000000 0.0000000 2.8374141 2 Ca 2.4555377 0.0715615 -0.0000000 -0.0715615 2.4555377 0.0000000 0.0000000 0.0000000 2.8374141 3 S -2.3171138 0.1602593 0.1694723 0.1214552 -2.9354898 -0.2524137 0.0527298 -0.3848345 -2.6255858 4 S -2.9354898 0.1214552 0.2524137 0.1602593 -2.3171138 -0.1694723 0.3848345 -0.0527298 -2.6255858 5 S -2.3171138 -0.1602593 -0.1694723 -0.1214552 -2.9354898 -0.2524137 -0.0527298 -0.3848345 -2.6255858 6 S -2.9354898 -0.1214552 0.2524137 -0.1602593 -2.3171138 0.1694723 0.3848345 0.0527298 -2.6255858 7 S -2.9354898 0.1214552 -0.2524137 0.1602593 -2.3171138 0.1694723 -0.3848345 0.0527298 -2.6255858 8 S -2.3171138 -0.1602593 0.1694723 -0.1214552 -2.9354898 0.2524137 0.0527298 0.3848345 -2.6255858 9 S -2.9354898 -0.1214552 -0.2524137 -0.1602593 -2.3171138 -0.1694723 -0.3848345 -0.0527298 -2.6255858 10 S -2.3171138 0.1602593 -0.1694723 0.1214552 -2.9354898 0.2524137 -0.0527298 0.3848345 -2.6255858 11 Sm 4.2062306 0.0000000 0.2698769 0.0000000 3.8434388 0.0000000 0.2377546 0.0000000 3.8324645 12 Sm 3.8434388 0.0000000 -0.0000000 0.0000000 4.2062306 0.2698769 0.0000000 0.2377546 3.8324645 13 Sm 4.2062306 0.0000000 -0.2698769 0.0000000 3.8434388 0.0000000 -0.2377546 0.0000000 3.8324645 14 Sm 3.8434388 0.0000000 -0.0000000 0.0000000 4.2062306 -0.2698769 0.0000000 -0.2377546 3.8324645----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 8 8 ]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: 0.63, Number of G-points: 321, Lambda: 0.19Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/59) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 59Calculating 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 2.479 ( 0.000 0.000 0.000) 0.000 2.825 ( -0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 -0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.365 ( 0.000 0.000 0.000) 0.000 4.932 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 5.619 ( 0.000 -0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 5.837 ( 0.000 0.000 0.000) 0.000 5.999 ( 0.000 -0.000 0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 6.096 ( 0.000 0.000 0.000) 0.000 6.229 ( 0.000 0.000 0.000) 0.000 6.229 ( 0.000 0.000 0.000) 0.000 6.773 ( -0.000 0.000 0.000) 0.000 6.773 ( 0.000 0.000 0.000) 0.000 6.942 ( -0.000 -0.000 0.000) 0.000 7.004 ( 0.000 0.000 0.000) 0.000 7.123 ( 0.000 -0.000 0.000) 0.000 7.123 ( -0.000 -0.000 0.000) 0.000 7.308 ( 0.000 0.000 0.000) 0.000 7.308 ( 0.000 0.000 0.000) 0.000 7.452 ( -0.000 -0.000 0.000) 0.000 8.024 ( 0.000 0.000 0.000) 0.000 8.040 ( 0.000 -0.000 0.000) 0.000 8.268 ( -0.000 0.000 0.000) 0.000 8.642 ( 0.000 0.000 0.000) 0.000 8.891 ( 0.000 0.000 0.000) 0.000 8.891 ( 0.000 0.000 0.000) 0.000 9.133 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/59) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.565 ( -0.000 18.620 18.728) 26.409 0.599 ( -0.000 19.760 19.226) 27.569 1.077 ( -0.000 38.213 31.753) 49.684 2.460 ( 0.000 -0.757 -0.734) 1.054 2.793 ( 0.000 -1.485 -6.117) 6.295 2.811 ( 0.000 -3.628 -0.156) 3.631 2.860 ( -0.000 0.423 -0.015) 0.423 2.887 ( -0.000 0.897 3.233) 3.355 2.989 ( -0.000 -0.925 3.467) 3.588 3.552 ( 0.000 -5.696 -0.081) 5.696 3.605 ( 0.000 0.419 -0.360) 0.552 3.820 ( 0.000 0.190 -4.331) 4.335 4.292 ( 0.000 -2.373 -1.917) 3.051 4.353 ( 0.000 0.924 -3.225) 3.355 4.516 ( -0.000 8.263 1.536) 8.404 4.948 ( -0.000 -1.943 1.100) 2.233 4.994 ( -0.000 5.793 -1.308) 5.939 5.109 ( -0.000 0.131 1.108) 1.116 5.649 ( -0.000 -2.622 2.167) 3.402 5.681 ( -0.000 1.419 3.045) 3.360 5.820 ( 0.000 -0.410 -2.102) 2.142 5.938 ( 0.000 0.161 -6.996) 6.998 5.952 ( 0.000 1.489 -6.871) 7.031 6.214 ( -0.000 -3.586 3.198) 4.805 6.241 ( -0.000 -0.758 0.867) 1.152 6.505 ( -0.000 -15.442 10.357) 18.594 6.728 ( 0.000 -5.107 0.235) 5.113 6.915 ( 0.000 -4.957 -4.075) 6.417 6.939 ( 0.000 -2.631 -1.026) 2.824 7.046 ( 0.000 -4.755 0.603) 4.793 7.174 ( -0.000 8.988 -1.994) 9.207 7.376 ( -0.000 1.924 4.629) 5.013 7.419 ( -0.000 5.013 8.204) 9.614 7.568 ( -0.000 9.036 3.250) 9.603 8.027 ( -0.000 -0.561 0.602) 0.822 8.053 ( -0.000 0.493 1.447) 1.529 8.242 ( 0.000 -1.730 -1.618) 2.369 8.631 ( 0.000 0.631 -2.209) 2.297 8.841 ( 0.000 -4.072 -0.591) 4.115 8.870 ( 0.000 -2.257 -0.149) 2.261 9.083 ( 0.000 -0.866 -3.717) 3.816 9.170 ( 0.000 6.868 -5.843) 9.017======================= Grid point 2 (3/59) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.101 ( -0.000 17.161 17.056) 24.195 1.155 ( -0.000 18.002 16.983) 24.749 2.042 ( -0.000 31.963 23.744) 39.817 2.468 ( -0.000 0.191 4.234) 4.239 2.652 ( 0.000 -2.029 -8.728) 8.961 2.727 ( 0.000 -7.345 -1.005) 7.414 2.879 ( -0.000 0.510 1.945) 2.011 2.930 ( -0.000 -2.449 1.290) 2.768 2.980 ( 0.000 -1.688 0.118) 1.693 3.489 ( -0.000 -4.561 3.493) 5.745 3.589 ( 0.000 -1.415 -1.121) 1.805 3.791 ( 0.000 -0.008 -0.386) 0.386 4.239 ( 0.000 -1.103 -1.893) 2.190 4.302 ( 0.000 1.959 -3.400) 3.924 4.664 ( -0.000 3.590 4.536) 5.785 4.917 ( 0.000 -2.033 -1.875) 2.765 5.060 ( 0.000 6.278 -2.662) 6.819 5.118 ( 0.000 3.799 -4.149) 5.626 5.594 ( 0.000 -6.428 -1.528) 6.607 5.690 ( 0.000 -0.591 -0.711) 0.925 5.768 ( 0.000 0.092 -5.833) 5.834 5.870 ( 0.000 1.911 -3.975) 4.411 5.951 ( -0.000 3.215 1.983) 3.777 6.171 ( 0.000 -6.131 -1.476) 6.306 6.204 ( 0.000 -2.877 0.882) 3.009 6.448 ( -0.000 -3.675 2.853) 4.653 6.660 ( 0.000 -4.283 1.004) 4.399 6.766 ( 0.000 -5.034 -3.102) 5.913 6.883 ( 0.000 -3.722 -1.149) 3.896 6.997 ( 0.000 -2.995 -0.336) 3.014 7.315 ( -0.000 9.889 1.159) 9.957 7.491 ( -0.000 3.208 5.489) 6.358 7.651 ( -0.000 8.190 7.034) 10.796 7.756 ( -0.000 8.848 4.172) 9.782 8.016 ( 0.000 -0.655 -1.029) 1.220 8.092 ( -0.000 -0.637 3.546) 3.603 8.183 ( 0.000 -1.729 -2.003) 2.646 8.591 ( 0.000 1.363 -5.229) 5.404 8.762 ( 0.000 -6.347 1.184) 6.457 8.823 ( 0.000 -4.909 0.978) 5.005 8.998 ( 0.000 -1.354 -5.050) 5.229 9.163 ( 0.000 1.521 -3.518) 3.833======================= Grid point 3 (4/59) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.572 ( -0.000 13.812 13.995) 19.663 1.627 ( -0.000 14.684 12.716) 19.424 2.388 ( 0.000 -0.223 -3.231) 3.239 2.464 ( 0.000 -6.442 -8.819) 10.921 2.586 ( 0.000 -1.862 -1.757) 2.560 2.811 ( -0.000 6.120 8.829) 10.742 2.831 ( 0.000 -1.594 0.118) 1.599 2.992 ( -0.000 0.448 3.125) 3.157 2.998 ( -0.000 6.909 9.982) 12.140 3.488 ( -0.000 -3.002 1.688) 3.444 3.541 ( 0.000 -1.865 -1.172) 2.203 3.783 ( -0.000 -1.607 0.837) 1.812 4.199 ( -0.000 -0.214 0.429) 0.479 4.383 ( -0.000 9.289 1.158) 9.361 4.703 ( 0.000 -2.530 -2.654) 3.667 4.825 ( 0.000 -1.119 -5.176) 5.296 5.077 ( 0.000 -0.626 -1.965) 2.063 5.126 ( 0.000 5.062 -2.129) 5.491 5.482 ( 0.000 -3.894 -0.691) 3.955 5.650 ( 0.000 -4.013 -4.402) 5.956 5.691 ( 0.000 0.935 -1.402) 1.686 5.839 ( 0.000 0.628 -2.433) 2.512 5.934 ( 0.000 -5.885 -1.511) 6.076 6.127 ( -0.000 1.710 0.334) 1.742 6.208 ( -0.000 -0.068 2.662) 2.663 6.463 ( -0.000 0.524 0.960) 1.094 6.650 ( -0.000 -0.324 2.310) 2.332 6.695 ( 0.000 -1.328 0.408) 1.390 6.799 ( 0.000 -4.142 -1.731) 4.489 6.933 ( 0.000 -3.000 -2.361) 3.817 7.486 ( -0.000 8.447 2.929) 8.941 7.619 ( -0.000 2.883 4.391) 5.253 7.775 ( -0.000 0.992 0.081) 0.995 7.923 ( -0.000 1.262 1.425) 1.903 8.036 ( -0.000 6.710 1.059) 6.793 8.125 ( -0.000 -1.253 1.486) 1.943 8.170 ( -0.000 3.660 2.000) 4.171 8.524 ( 0.000 -0.289 -4.345) 4.355 8.684 ( 0.000 -8.942 2.006) 9.164 8.746 ( 0.000 -4.617 -0.488) 4.642 8.928 ( 0.000 1.784 -3.706) 4.113 9.115 ( 0.000 -1.403 -2.542) 2.904======================= Grid point 4 (5/59) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.829 ( -0.000 0.000 0.000) 0.000 1.895 ( -0.000 0.000 0.000) 0.000 2.274 ( -0.000 0.000 0.000) 0.000 2.299 ( -0.000 0.000 0.000) 0.000 2.594 ( -0.000 0.000 0.000) 0.000 2.749 ( -0.000 0.000 0.000) 0.000 2.918 ( -0.000 0.000 0.000) 0.000 3.003 ( -0.000 0.000 0.000) 0.000 3.250 ( 0.000 -0.000 -0.000) 0.000 3.459 ( -0.000 0.000 0.000) 0.000 3.506 ( -0.000 0.000 0.000) 0.000 3.775 ( -0.000 0.000 0.000) 0.000 4.236 ( -0.000 0.000 0.000) 0.000 4.521 ( 0.000 -0.000 0.000) 0.000 4.576 ( -0.000 0.000 0.000) 0.000 4.777 ( -0.000 0.000 0.000) 0.000 5.040 ( -0.000 0.000 0.000) 0.000 5.158 ( -0.000 0.000 0.000) 0.000 5.475 ( 0.000 -0.000 -0.000) 0.000 5.539 ( -0.000 0.000 0.000) 0.000 5.696 ( -0.000 0.000 0.000) 0.000 5.826 ( -0.000 0.000 0.000) 0.000 5.869 ( -0.000 0.000 0.000) 0.000 6.141 ( -0.000 0.000 0.000) 0.000 6.238 ( -0.000 0.000 0.000) 0.000 6.473 ( -0.000 0.000 0.000) 0.000 6.695 ( -0.000 0.000 0.000) 0.000 6.698 ( -0.000 0.000 0.000) 0.000 6.745 ( -0.000 0.000 0.000) 0.000 6.868 ( -0.000 0.000 0.000) 0.000 7.628 ( 0.000 -0.000 -0.000) 0.000 7.640 ( -0.000 0.000 0.000) 0.000 7.759 ( -0.000 0.000 0.000) 0.000 7.932 ( -0.000 0.000 0.000) 0.000 8.079 ( -0.000 0.000 0.000) 0.000 8.120 ( -0.000 0.000 0.000) 0.000 8.314 ( -0.000 0.000 0.000) 0.000 8.458 ( -0.000 -0.000 0.000) 0.000 8.590 ( -0.000 0.000 0.000) 0.000 8.712 ( -0.000 0.000 0.000) 0.000 8.925 ( -0.000 0.000 0.000) 0.000 9.076 ( -0.000 0.000 0.000) 0.000======================= Grid point 10 (6/59) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.957 ( 10.231 10.231 19.808) 24.529 1.035 ( 14.140 14.140 18.470) 27.222 1.759 ( 18.713 18.713 32.392) 41.828 2.468 ( 0.312 0.312 3.134) 3.165 2.663 ( -1.435 -1.435 -8.344) 8.587 2.824 ( -2.004 -2.004 -0.348) 2.855 2.830 ( -1.779 -1.779 0.991) 2.704 2.968 ( -0.155 -0.155 5.433) 5.437 2.986 ( -1.283 -1.283 -2.788) 3.327 3.521 ( -3.829 -3.829 1.183) 5.543 3.604 ( 0.923 0.923 -0.836) 1.551 3.788 ( 0.908 0.908 -0.464) 1.365 4.240 ( -1.567 -1.567 -0.980) 2.423 4.301 ( 0.973 0.973 -6.538) 6.681 4.634 ( 2.640 2.640 7.180) 8.093 4.921 ( -1.450 -1.450 -1.545) 2.567 5.014 ( 4.657 4.657 -2.520) 7.052 5.083 ( 2.206 2.206 -4.541) 5.509 5.651 ( -2.854 -2.854 0.811) 4.117 5.697 ( -2.222 -2.222 -1.147) 3.345 5.754 ( -1.031 -1.031 -5.003) 5.211 5.874 ( 2.046 2.046 -5.682) 6.377 5.909 ( 4.152 4.152 1.807) 6.144 6.236 ( -1.627 -1.627 0.952) 2.490 6.241 ( -1.540 -1.540 0.178) 2.186 6.492 ( -10.492 -10.492 5.328) 15.766 6.668 ( -7.227 -7.227 -1.816) 10.381 6.826 ( -1.967 -1.967 -3.460) 4.440 6.904 ( -2.860 -2.860 -0.204) 4.050 7.019 ( -1.330 -1.330 -1.746) 2.567 7.230 ( 7.459 7.459 1.216) 10.618 7.517 ( 2.463 2.463 7.138) 7.943 7.557 ( 3.393 3.393 8.342) 9.624 7.676 ( 5.884 5.884 3.562) 9.052 8.020 ( 1.134 1.134 -1.608) 2.271 8.106 ( -0.298 -0.298 4.654) 4.673 8.181 ( 1.007 1.007 -5.966) 6.134 8.572 ( 1.772 1.772 -6.354) 6.830 8.823 ( -2.833 -2.833 -0.865) 4.099 8.838 ( -1.862 -1.862 -0.156) 2.638 9.085 ( -0.665 -0.665 -2.762) 2.917 9.087 ( 0.138 0.138 -1.723) 1.734======================= Grid point 11 (7/59) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.405 ( 5.461 12.149 16.704) 21.365 1.505 ( 10.634 13.286 16.099) 23.426 2.315 ( 4.552 11.000 3.936) 12.539 2.510 ( -1.529 -2.598 -7.590) 8.166 2.666 ( 1.989 -0.383 9.809) 10.016 2.725 ( 1.624 -0.807 4.965) 5.286 2.853 ( -2.380 0.909 1.303) 2.862 2.911 ( -0.975 0.173 -0.480) 1.100 3.026 ( -0.639 -2.102 4.787) 5.267 3.493 ( -2.338 -1.767 -0.102) 2.932 3.588 ( 2.209 -0.141 -2.465) 3.313 3.809 ( -0.181 -1.513 2.572) 2.989 4.213 ( 1.767 -0.015 -1.899) 2.594 4.267 ( 0.233 6.009 -1.043) 6.103 4.735 ( 1.578 0.193 1.731) 2.350 4.836 ( -1.606 -1.944 -6.236) 6.726 5.055 ( 1.979 4.113 -1.055) 4.685 5.067 ( 1.976 3.912 -3.268) 5.467 5.559 ( -1.345 -5.915 -0.981) 6.145 5.667 ( -1.411 -1.552 -1.832) 2.785 5.690 ( -1.629 -0.311 -0.631) 1.775 5.827 ( 0.213 0.336 -2.624) 2.654 6.021 ( 1.031 -0.331 3.319) 3.491 6.148 ( -0.522 -7.206 0.216) 7.228 6.226 ( -0.448 -1.193 0.723) 1.466 6.449 ( -2.372 -3.645 1.283) 4.534 6.555 ( -11.201 -1.960 0.347) 11.377 6.764 ( 1.244 -2.352 -0.470) 2.702 6.850 ( -1.361 -3.232 -1.080) 3.669 6.964 ( -1.208 -1.888 -2.711) 3.518 7.392 ( 5.302 8.664 3.299) 10.680 7.629 ( 5.650 1.395 4.887) 7.600 7.731 ( 1.999 5.586 1.737) 6.182 7.829 ( 0.544 8.463 2.969) 8.985 8.014 ( 3.313 1.007 -1.327) 3.709 8.130 ( -0.089 2.547 -3.122) 4.030 8.165 ( 1.571 -1.033 4.120) 4.529 8.501 ( 0.642 2.237 -6.595) 6.994 8.757 ( -1.822 -4.398 0.152) 4.763 8.811 ( -3.264 -2.698 0.194) 4.240 8.967 ( 3.203 -5.417 -3.055) 6.995 9.091 ( -4.016 0.996 -2.152) 4.664======================= Grid point 12 (8/59) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.782 ( 3.340 8.990 10.327) 14.093 1.876 ( 7.794 7.434 10.077) 14.750 2.323 ( 0.359 -3.690 -3.764) 5.283 2.388 ( 4.157 -4.155 -5.288) 7.906 2.560 ( -1.921 0.173 -0.483) 1.988 2.746 ( -3.041 -1.570 -3.666) 5.016 2.880 ( -2.781 0.910 0.018) 2.926 3.008 ( -2.618 -3.092 2.337) 4.677 3.232 ( 4.450 6.293 11.168) 13.570 3.450 ( -0.710 0.406 -3.824) 3.910 3.531 ( 2.242 -0.063 -3.766) 4.383 3.802 ( 0.011 -3.032 1.279) 3.291 4.240 ( 3.259 2.232 1.445) 4.206 4.416 ( 1.335 10.264 2.694) 10.695 4.646 ( 0.745 -4.061 -4.023) 5.765 4.772 ( -0.664 0.587 -1.843) 2.045 5.040 ( 0.892 -0.054 -2.653) 2.800 5.140 ( -0.020 2.189 3.180) 3.861 5.498 ( 0.457 -2.848 2.351) 3.722 5.584 ( -1.606 -5.154 -1.995) 5.755 5.694 ( -1.475 -0.961 1.776) 2.500 5.821 ( -1.174 0.199 1.465) 1.888 5.920 ( -0.663 -7.616 -0.212) 7.648 6.152 ( 0.646 -0.423 1.859) 2.013 6.232 ( -0.315 -0.076 0.837) 0.897 6.396 ( -8.882 -1.525 -1.195) 9.090 6.620 ( -2.563 3.770 2.569) 5.233 6.740 ( 0.402 -2.729 0.398) 2.787 6.791 ( 1.618 -0.973 -0.520) 1.958 6.878 ( -1.698 -2.996 -3.040) 4.594 7.569 ( 4.245 7.657 3.449) 9.410 7.680 ( 4.406 1.348 -2.115) 5.070 7.778 ( 1.895 1.636 -1.193) 2.773 7.912 ( -1.460 1.222 -1.345) 2.331 8.065 ( 4.708 5.596 -0.054) 7.313 8.147 ( 0.060 -1.765 0.463) 1.825 8.225 ( 3.568 7.518 1.242) 8.414 8.464 ( -0.643 2.273 -3.078) 3.880 8.678 ( -1.157 -8.036 -1.414) 8.241 8.731 ( -1.393 -4.657 -0.016) 4.861 8.905 ( 0.163 0.597 0.250) 0.668 9.064 ( -3.219 -0.760 -0.897) 3.427======================= Grid point 13 (9/59) =======================q-point: (-0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.804 ( 5.325 -11.037 -7.081) 14.153 1.881 ( 6.247 -9.815 -6.342) 13.251 2.332 ( 0.643 3.821 4.358) 5.831 2.387 ( 3.937 6.569 6.088) 9.783 2.580 ( -2.365 -0.999 1.196) 2.833 2.737 ( -2.548 4.659 0.703) 5.357 2.860 ( -3.294 -0.316 -3.654) 4.930 2.974 ( -1.776 -1.690 -1.535) 2.892 3.200 ( 3.507 -10.641 -8.720) 14.198 3.421 ( -0.718 3.485 -4.342) 5.613 3.535 ( 2.568 2.663 -0.138) 3.702 3.774 ( -0.017 -0.788 -0.410) 0.888 4.218 ( 3.178 -0.363 -3.450) 4.705 4.515 ( 0.762 -5.371 -1.255) 5.568 4.665 ( 1.883 3.841 7.018) 8.219 4.800 ( -0.814 2.181 2.682) 3.552 5.024 ( -0.242 3.841 -0.927) 3.959 5.188 ( -0.350 -2.926 3.754) 4.773 5.476 ( 0.027 -2.698 0.649) 2.775 5.589 ( -1.119 1.747 6.443) 6.769 5.708 ( -1.194 -1.201 2.601) 3.103 5.842 ( -1.291 -2.386 2.267) 3.535 5.891 ( -0.509 0.784 3.840) 3.952 6.160 ( 0.610 -1.312 1.533) 2.108 6.220 ( 0.565 -1.374 -1.241) 1.936 6.383 ( -9.400 1.026 -0.357) 9.463 6.642 ( -1.227 -4.537 -3.355) 5.775 6.696 ( -0.068 2.221 -0.140) 2.227 6.775 ( 2.093 0.654 -1.243) 2.520 6.880 ( -1.354 2.478 2.880) 4.034 7.607 ( 3.434 -3.514 -4.270) 6.510 7.681 ( 4.050 1.174 -1.178) 4.379 7.768 ( 2.386 1.836 -0.492) 3.050 7.918 ( -0.407 1.354 -0.553) 1.518 8.088 ( 0.794 -1.187 -2.790) 3.134 8.120 ( 2.439 1.571 -1.240) 3.155 8.308 ( 3.168 -5.475 -3.422) 7.192 8.438 ( -0.790 6.059 -1.680) 6.337 8.593 ( 0.510 3.439 -1.246) 3.693 8.709 ( -2.134 -1.207 1.809) 3.047 8.941 ( -0.742 -0.200 3.404) 3.489 9.073 ( -2.643 0.852 2.580) 3.791======================= Grid point 14 (10/59) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.428 ( 6.892 -18.350 -10.775) 22.368 1.526 ( 11.545 -16.843 -11.585) 23.478 2.420 ( 0.414 -2.356 0.637) 2.476 2.548 ( 0.314 -1.084 -3.397) 3.579 2.606 ( 1.443 -11.804 -6.331) 13.472 2.658 ( 2.510 2.746 3.550) 5.143 2.847 ( -1.870 0.951 -1.579) 2.626 2.901 ( -1.384 1.270 -0.056) 1.879 2.955 ( -0.238 -0.549 -2.728) 2.793 3.396 ( -2.843 3.833 -6.052) 7.707 3.574 ( 2.607 3.377 -0.341) 4.280 3.777 ( -0.356 1.384 0.144) 1.437 4.218 ( 1.358 1.799 1.105) 2.510 4.380 ( 1.127 -7.100 0.234) 7.192 4.727 ( 1.897 -2.390 -0.817) 3.159 4.863 ( -2.750 1.563 0.691) 3.237 5.117 ( 0.389 3.432 3.045) 4.604 5.184 ( 1.160 -4.365 3.433) 5.673 5.507 ( -0.851 2.614 2.810) 3.931 5.670 ( -2.308 -0.728 3.249) 4.051 5.776 ( -0.135 -1.277 6.665) 6.787 5.881 ( -1.695 0.975 4.978) 5.348 5.974 ( 1.850 2.836 1.723) 3.800 6.137 ( 0.880 -4.193 0.930) 4.384 6.196 ( 1.398 1.221 0.078) 1.858 6.401 ( -4.599 1.668 -1.172) 5.030 6.532 ( -6.701 -1.847 -2.190) 7.288 6.728 ( 1.148 3.157 0.293) 3.372 6.816 ( -0.655 3.499 0.820) 3.653 6.948 ( -0.301 2.929 0.200) 2.951 7.474 ( 3.368 -6.984 -2.337) 8.098 7.600 ( 5.639 -3.973 -3.595) 7.778 7.761 ( 1.385 -3.397 -2.868) 4.656 7.897 ( 1.759 -5.549 -3.562) 6.825 8.005 ( 0.407 -0.132 -2.406) 2.444 8.106 ( -1.104 0.461 -2.337) 2.625 8.156 ( 2.567 -2.572 -1.470) 3.920 8.541 ( -0.091 9.139 -3.734) 9.872 8.662 ( -0.411 5.539 0.499) 5.577 8.743 ( -2.038 2.582 1.118) 3.474 9.006 ( 0.737 -0.002 5.571) 5.619 9.144 ( -2.797 0.356 4.664) 5.450======================= Grid point 15 (11/59) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.974 ( 10.745 -21.131 -9.463) 25.525 1.084 ( 18.859 -19.238 -10.062) 28.757 1.815 ( 14.127 -38.621 -16.962) 44.484 2.442 ( -0.352 1.178 -0.595) 1.366 2.723 ( -1.904 5.213 2.736) 6.188 2.771 ( -0.341 2.272 3.880) 4.509 2.819 ( -3.119 0.534 -0.838) 3.274 2.910 ( 1.021 0.818 -2.038) 2.422 2.970 ( -0.304 1.251 -1.439) 1.931 3.410 ( -4.805 7.117 -1.927) 8.801 3.609 ( 1.355 1.162 -0.066) 1.786 3.816 ( -0.116 1.466 2.076) 2.544 4.225 ( -2.302 -0.634 -0.498) 2.439 4.404 ( 4.620 3.017 5.673) 7.914 4.629 ( 0.535 -7.020 -0.875) 7.094 4.856 ( -4.129 2.789 -5.715) 7.583 5.136 ( 4.119 -5.644 2.216) 7.330 5.168 ( 1.255 -3.462 1.279) 3.898 5.581 ( -2.205 3.790 -0.727) 4.445 5.717 ( 0.421 -1.339 3.385) 3.665 5.818 ( -1.188 -1.406 2.611) 3.195 5.966 ( 3.395 -0.680 4.175) 5.424 5.994 ( 2.622 -0.689 3.737) 4.617 6.146 ( -1.667 3.164 -1.151) 3.756 6.223 ( -2.237 0.323 -0.100) 2.263 6.365 ( -0.833 -1.363 -2.098) 2.637 6.571 ( -9.114 7.072 0.230) 11.538 6.817 ( -0.461 5.575 2.886) 6.295 6.874 ( -2.327 2.514 0.535) 3.467 6.977 ( -0.412 3.073 -2.218) 3.812 7.347 ( 4.170 -7.609 0.401) 8.685 7.484 ( 6.288 -4.601 -3.219) 8.430 7.568 ( 2.630 -11.424 -4.473) 12.547 7.735 ( 4.062 -7.031 -2.699) 8.557 7.994 ( -0.716 1.943 -2.467) 3.221 8.092 ( 2.358 -1.638 0.193) 2.877 8.155 ( -3.403 4.945 -2.093) 6.358 8.590 ( -0.593 5.358 -3.537) 6.448 8.762 ( -2.094 5.359 1.117) 5.861 8.808 ( -1.205 3.760 0.811) 4.030 9.088 ( 1.939 1.543 3.207) 4.053 9.208 ( -2.941 -2.372 5.888) 6.996======================= Grid point 16 (12/59) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.574 ( 18.980 -18.980 -0.000) 26.842 0.694 ( 22.526 -22.526 -0.000) 31.856 1.064 ( 34.387 -34.387 -0.000) 48.630 2.460 ( -1.075 1.075 0.000) 1.521 2.793 ( -1.260 1.260 0.000) 1.782 2.806 ( -2.453 2.453 0.000) 3.469 2.878 ( -2.396 2.396 0.000) 3.388 2.896 ( 0.845 -0.845 -0.000) 1.196 2.932 ( 0.977 -0.977 -0.000) 1.382 3.509 ( -5.838 5.838 0.000) 8.256 3.611 ( 0.400 -0.400 -0.000) 0.566 3.860 ( -0.707 0.707 0.000) 1.000 4.232 ( -2.906 2.906 0.000) 4.110 4.481 ( 5.119 -5.119 -0.000) 7.239 4.607 ( -2.372 2.372 0.000) 3.355 4.802 ( -3.546 3.546 0.000) 5.015 5.064 ( 5.971 -5.971 -0.000) 8.445 5.099 ( 4.636 -4.636 -0.000) 6.556 5.604 ( -1.341 1.341 0.000) 1.897 5.688 ( 3.359 -3.359 -0.000) 4.750 5.833 ( -0.240 0.240 0.000) 0.339 6.030 ( 1.890 -1.890 -0.000) 2.673 6.040 ( -1.333 1.333 0.000) 1.885 6.153 ( -0.380 0.380 0.000) 0.538 6.194 ( -2.255 2.255 0.000) 3.190 6.331 ( -0.395 0.395 0.000) 0.558 6.684 ( -6.235 6.235 0.000) 8.818 6.904 ( -1.868 1.868 0.000) 2.642 6.968 ( -6.015 6.015 0.000) 8.507 6.973 ( -1.996 1.996 0.000) 2.823 7.253 ( 6.339 -6.339 -0.000) 8.965 7.376 ( 5.123 -5.123 -0.000) 7.245 7.395 ( 5.164 -5.164 -0.000) 7.303 7.606 ( 6.950 -6.950 -0.000) 9.828 8.000 ( -1.429 1.429 0.000) 2.022 8.066 ( 1.715 -1.715 -0.000) 2.425 8.206 ( -3.896 3.896 0.000) 5.509 8.613 ( -1.853 1.853 0.000) 2.620 8.838 ( -3.372 3.372 0.000) 4.769 8.858 ( -1.315 1.315 0.000) 1.859 9.130 ( -0.216 0.216 0.000) 0.305 9.249 ( -0.402 0.402 0.000) 0.569======================= Grid point 19 (13/59) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.731 ( 7.770 7.770 12.816) 16.882 1.886 ( 9.974 9.974 12.570) 18.893 2.391 ( -2.007 -2.007 -3.679) 4.647 2.394 ( 3.663 3.663 -0.134) 5.182 2.599 ( -2.056 -2.056 -8.578) 9.057 2.702 ( -3.941 -3.941 -1.680) 5.821 2.852 ( -2.280 -2.280 -1.923) 3.754 3.011 ( -3.999 -3.999 4.909) 7.489 3.216 ( 7.138 7.138 14.179) 17.405 3.437 ( 0.741 0.741 -5.488) 5.587 3.551 ( 0.930 0.930 -5.031) 5.200 3.833 ( -2.521 -2.521 2.439) 4.320 4.284 ( 6.798 6.798 2.583) 9.955 4.302 ( 4.319 4.319 2.173) 6.483 4.695 ( -1.705 -1.705 -7.376) 7.760 4.747 ( -0.007 -0.007 -1.651) 1.651 5.061 ( 1.162 1.162 -0.769) 1.814 5.113 ( 2.173 2.173 3.618) 4.747 5.538 ( -2.861 -2.861 2.306) 4.657 5.610 ( -1.884 -1.884 -2.267) 3.498 5.684 ( -3.361 -3.361 3.310) 5.792 5.803 ( -1.395 -1.395 1.425) 2.433 6.000 ( -5.790 -5.790 -0.585) 8.209 6.183 ( 0.039 0.039 3.725) 3.725 6.209 ( -1.312 -1.312 -0.748) 2.000 6.333 ( -7.113 -7.113 -1.880) 10.233 6.555 ( 2.296 2.296 4.970) 5.936 6.762 ( -0.796 -0.796 0.014) 1.125 6.817 ( -1.919 -1.919 -0.217) 2.723 6.885 ( -1.980 -1.980 -4.270) 5.107 7.543 ( 6.648 6.648 4.074) 10.247 7.734 ( 2.209 2.209 0.330) 3.141 7.759 ( 5.737 5.737 -6.451) 10.366 7.865 ( 2.741 2.741 0.272) 3.886 8.073 ( 5.210 5.210 -0.550) 7.388 8.129 ( 2.235 2.235 1.134) 3.357 8.246 ( 1.365 1.365 2.815) 3.413 8.416 ( 1.248 1.248 -6.099) 6.349 8.726 ( -3.465 -3.465 0.663) 4.945 8.754 ( -3.196 -3.196 -0.948) 4.618 8.951 ( -1.953 -1.953 -1.764) 3.277 9.009 ( -2.090 -2.090 -0.286) 2.969======================= Grid point 20 (14/59) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.972 ( 6.552 3.075 4.974) 8.782 2.067 ( 6.019 -3.353 0.627) 6.919 2.365 ( 5.921 1.214 0.269) 6.050 2.400 ( 2.911 -2.667 -0.129) 3.950 2.500 ( -4.521 4.475 -0.362) 6.371 2.639 ( -4.479 0.449 -1.432) 4.724 2.791 ( -4.864 -0.922 -2.711) 5.644 2.983 ( -3.144 -3.830 0.274) 4.962 3.340 ( 2.837 -1.355 -5.409) 6.257 3.379 ( 1.149 2.546 -5.271) 5.965 3.528 ( 2.390 2.939 -0.637) 3.841 3.800 ( -1.970 -3.676 -0.160) 4.174 4.327 ( 9.910 -0.781 -2.376) 10.221 4.499 ( 1.970 9.790 1.512) 10.100 4.648 ( -0.084 1.841 4.653) 5.005 4.734 ( -0.367 2.242 -1.339) 2.637 5.041 ( 0.899 -3.725 0.364) 3.850 5.200 ( -0.585 0.061 4.274) 4.315 5.529 ( -2.171 -5.283 1.052) 5.807 5.562 ( -3.085 -1.750 5.779) 6.781 5.681 ( -4.684 -2.335 2.559) 5.826 5.842 ( -2.158 -0.659 4.398) 4.943 5.917 ( -0.745 -5.187 2.577) 5.839 6.139 ( -6.752 -1.832 -1.586) 7.173 6.250 ( -1.025 -0.020 3.262) 3.420 6.286 ( -0.049 -1.587 2.139) 2.664 6.644 ( 1.080 2.506 0.207) 2.737 6.720 ( -1.344 -3.611 -2.632) 4.666 6.786 ( 0.144 -1.177 -1.317) 1.772 6.832 ( -1.700 1.180 1.482) 2.545 7.680 ( 4.191 4.103 -0.069) 5.865 7.704 ( 6.760 1.648 -3.272) 7.689 7.772 ( 2.169 4.803 -3.528) 6.342 7.889 ( 0.328 1.443 -0.871) 1.717 8.133 ( 5.751 3.660 -2.886) 7.403 8.158 ( 3.377 -0.067 -1.866) 3.859 8.281 ( 4.012 5.177 -1.565) 6.734 8.398 ( -2.219 4.580 -3.137) 5.979 8.625 ( -1.144 -8.148 -2.629) 8.637 8.699 ( -4.285 -2.471 0.169) 4.949 8.935 ( -0.013 -0.799 3.953) 4.033 9.017 ( -3.526 0.224 2.632) 4.406======================= Grid point 21 (15/59) =======================q-point: (-0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 260Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.815 ( 9.353 -15.968 -5.572) 19.327 1.930 ( 12.574 -10.870 -5.703) 17.572 2.385 ( -0.309 3.800 0.898) 3.917 2.446 ( -3.684 4.822 -0.128) 6.070 2.627 ( 0.691 2.163 5.201) 5.675 2.697 ( -3.774 4.644 0.071) 5.985 2.759 ( -2.464 2.386 0.249) 3.439 2.921 ( -1.186 -1.564 -2.591) 3.251 3.125 ( 3.454 -13.696 -7.806) 16.138 3.317 ( -0.791 2.747 -7.602) 8.121 3.562 ( 2.890 3.597 -1.279) 4.789 3.750 ( -2.212 -0.715 -0.960) 2.515 4.272 ( 8.835 -0.252 -1.287) 8.932 4.519 ( 2.058 -5.889 -0.650) 6.272 4.733 ( -2.058 2.526 -0.042) 3.258 4.834 ( 1.425 2.389 3.021) 4.106 5.007 ( -1.760 3.658 -0.580) 4.100 5.229 ( -2.944 -1.954 2.365) 4.252 5.512 ( -0.549 -3.973 5.602) 6.890 5.651 ( -1.687 -0.654 4.607) 4.949 5.739 ( -5.753 1.765 8.253) 10.214 5.846 ( -1.441 -2.594 2.458) 3.853 5.960 ( 0.265 0.831 4.488) 4.572 6.136 ( -6.584 3.148 -0.852) 7.348 6.258 ( 2.626 -4.779 2.678) 6.075 6.310 ( -0.456 -1.903 3.548) 4.052 6.585 ( 1.139 -4.968 -3.209) 6.023 6.678 ( -1.529 2.366 -1.179) 3.054 6.775 ( 0.408 1.240 -0.112) 1.310 6.903 ( -0.220 2.968 1.716) 3.435 7.618 ( 5.611 -2.999 -3.415) 7.221 7.699 ( 2.397 -0.010 -2.939) 3.792 7.814 ( 4.263 2.522 -1.073) 5.067 7.903 ( -0.093 3.405 -1.745) 3.827 8.054 ( 2.653 -3.591 -3.790) 5.856 8.115 ( 3.378 -0.832 -4.784) 5.915 8.312 ( 3.091 -5.632 -2.706) 6.971 8.389 ( 0.687 8.360 -4.535) 9.536 8.546 ( -2.895 5.044 -2.242) 6.233 8.683 ( -5.074 -0.592 0.888) 5.185 9.011 ( 0.740 0.390 5.586) 5.648 9.091 ( -2.719 0.852 5.634) 6.313======================= Grid point 22 (16/59) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.461 ( 13.011 -19.327 -5.083) 23.847 1.634 ( 18.185 -15.827 -5.115) 24.644 2.406 ( -0.291 0.925 -2.565) 2.742 2.499 ( 9.182 -17.025 -6.354) 20.360 2.586 ( -5.178 4.137 2.051) 6.938 2.732 ( -1.460 2.756 0.937) 3.257 2.801 ( 2.269 -4.374 0.002) 4.928 2.874 ( -1.499 3.010 -2.355) 4.105 2.940 ( -1.220 0.725 2.668) 3.022 3.253 ( -3.594 3.549 -5.583) 7.529 3.606 ( 2.441 3.310 -0.464) 4.139 3.759 ( -3.247 2.202 0.399) 3.944 4.266 ( 4.644 -1.658 -0.418) 4.948 4.435 ( 2.692 -2.672 2.705) 4.659 4.734 ( 0.689 -0.938 -1.768) 2.116 4.786 ( -2.345 -4.111 -2.750) 5.474 5.142 ( -1.166 8.419 0.776) 8.535 5.224 ( -2.308 -2.104 1.230) 3.356 5.526 ( -0.774 -1.854 1.814) 2.706 5.724 ( -0.485 -0.257 6.473) 6.496 5.816 ( -3.158 -1.771 2.538) 4.422 5.950 ( -2.081 3.200 6.992) 7.966 6.020 ( 1.665 2.252 -0.013) 2.800 6.175 ( -2.324 2.115 -1.561) 3.508 6.202 ( 3.236 -5.183 1.567) 6.308 6.328 ( -5.606 0.647 1.499) 5.839 6.482 ( 4.032 -5.442 0.252) 6.778 6.724 ( -2.580 4.411 0.387) 5.125 6.806 ( -1.320 2.246 0.339) 2.627 6.950 ( 1.278 1.697 -0.253) 2.139 7.514 ( 5.346 -5.453 -1.488) 7.780 7.636 ( 3.477 -2.840 -2.252) 5.023 7.774 ( 6.468 -5.136 -1.879) 8.470 7.880 ( 1.634 -5.655 -1.939) 6.198 7.981 ( 0.901 1.382 -2.397) 2.910 8.017 ( -2.439 1.140 -4.425) 5.179 8.194 ( 3.778 -4.634 -0.533) 6.003 8.469 ( 0.168 9.704 -4.420) 10.664 8.621 ( -5.299 5.917 -0.601) 7.966 8.715 ( -4.375 3.151 0.971) 5.478 9.090 ( 1.039 0.891 3.097) 3.386 9.184 ( -2.121 0.054 5.291) 5.701======================= Grid point 23 (17/59) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.130 ( 18.103 -18.103 -0.000) 25.602 1.330 ( 19.710 -19.710 -0.000) 27.874 2.012 ( 27.736 -27.736 -0.000) 39.225 2.426 ( -1.059 1.059 0.000) 1.497 2.698 ( -5.073 5.073 0.000) 7.175 2.774 ( 0.498 -0.498 -0.000) 0.705 2.785 ( -3.410 3.410 0.000) 4.823 2.889 ( -1.524 1.524 0.000) 2.155 2.966 ( 0.902 -0.902 -0.000) 1.275 3.298 ( -7.115 7.115 0.000) 10.062 3.625 ( 0.361 -0.361 -0.000) 0.510 3.810 ( -2.968 2.968 0.000) 4.197 4.215 ( 2.247 -2.247 -0.000) 3.177 4.509 ( -3.063 3.063 0.000) 4.331 4.642 ( 5.384 -5.384 -0.000) 7.615 4.738 ( -1.358 1.358 0.000) 1.921 5.196 ( 1.075 -1.075 -0.000) 1.520 5.210 ( 2.133 -2.133 -0.000) 3.017 5.539 ( -2.154 2.154 0.000) 3.046 5.774 ( 1.448 -1.448 -0.000) 2.047 5.825 ( -0.377 0.377 0.000) 0.534 6.032 ( -0.154 0.154 0.000) 0.218 6.054 ( -2.277 2.277 0.000) 3.220 6.143 ( 2.590 -2.590 -0.000) 3.663 6.151 ( 1.492 -1.492 -0.000) 2.111 6.413 ( 4.821 -4.821 -0.000) 6.818 6.426 ( -9.582 9.582 0.000) 13.551 6.804 ( -4.672 4.672 0.000) 6.608 6.842 ( -2.154 2.154 0.000) 3.046 6.952 ( 0.210 -0.210 -0.000) 0.297 7.422 ( 5.295 -5.295 -0.000) 7.488 7.564 ( 5.009 -5.009 -0.000) 7.083 7.616 ( 9.712 -9.712 -0.000) 13.735 7.786 ( 4.853 -4.853 -0.000) 6.863 7.962 ( -0.541 0.541 0.000) 0.765 8.057 ( -5.647 5.647 0.000) 7.986 8.138 ( 3.027 -3.027 -0.000) 4.281 8.534 ( -3.444 3.444 0.000) 4.871 8.702 ( -5.561 5.561 0.000) 7.865 8.783 ( -3.724 3.724 0.000) 5.266 9.122 ( -0.238 0.238 0.000) 0.337 9.233 ( -0.674 0.674 0.000) 0.953======================= Grid point 28 (18/59) =======================q-point: (-0.62 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.111 ( -0.253 -0.253 -0.868) 0.939 2.115 ( 2.613 2.613 2.414) 4.414 2.310 ( -1.452 -1.452 -6.710) 7.017 2.346 ( -0.209 -0.209 -5.760) 5.767 2.596 ( 3.095 3.095 4.955) 6.612 2.617 ( -0.889 -0.889 3.212) 3.449 2.722 ( 0.288 0.288 1.668) 1.717 2.925 ( -2.178 -2.178 -2.482) 3.956 3.251 ( 0.916 0.916 -8.573) 8.671 3.294 ( -2.092 -2.092 -5.363) 6.125 3.557 ( 2.936 2.936 -0.844) 4.237 3.739 ( -3.067 -3.067 -2.373) 4.944 4.460 ( 4.039 4.039 -0.386) 5.725 4.484 ( 4.525 4.525 -2.495) 6.869 4.731 ( 1.528 1.528 -0.235) 2.173 4.747 ( 2.776 2.776 2.689) 4.759 5.043 ( -3.983 -3.983 1.463) 5.820 5.175 ( -5.386 -5.386 -1.676) 7.799 5.567 ( -1.954 -1.954 9.079) 9.490 5.620 ( -3.153 -3.153 9.532) 10.523 5.676 ( 0.053 0.053 2.232) 2.233 5.858 ( -3.386 -3.386 1.127) 4.920 5.965 ( -0.687 -0.687 4.039) 4.154 6.030 ( -3.208 -3.208 1.397) 4.747 6.317 ( -0.042 -0.042 4.953) 4.954 6.351 ( 0.181 0.181 4.048) 4.056 6.631 ( 0.051 0.051 -2.717) 2.718 6.634 ( -1.618 -1.618 -3.523) 4.201 6.820 ( 1.261 1.261 0.853) 1.977 6.839 ( 0.517 0.517 2.697) 2.794 7.695 ( 3.036 3.036 -3.380) 5.464 7.721 ( 1.600 1.600 -3.782) 4.407 7.797 ( 4.097 4.097 -1.053) 5.889 7.870 ( 0.894 0.894 -2.864) 3.130 8.159 ( 2.181 2.181 -3.571) 4.718 8.163 ( 4.082 4.082 -4.487) 7.311 8.304 ( 2.650 2.650 -2.496) 4.503 8.321 ( 2.686 2.686 -4.954) 6.242 8.579 ( -4.797 -4.797 -1.240) 6.896 8.586 ( -4.418 -4.418 -1.642) 6.460 9.023 ( 0.463 0.463 6.576) 6.608 9.052 ( -0.251 -0.251 5.305) 5.317======================= Grid point 30 (19/59) =======================q-point: (-0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.923 ( 12.726 -16.021 -2.248) 20.583 2.068 ( 12.373 -10.027 -2.043) 16.056 2.319 ( -7.313 8.593 -2.406) 11.537 2.342 ( -7.351 6.556 -1.235) 9.927 2.641 ( -0.370 0.685 0.818) 1.129 2.662 ( -2.247 0.797 2.000) 3.112 2.814 ( 1.228 2.259 0.035) 2.571 2.868 ( -1.155 1.532 -0.920) 2.128 3.094 ( 4.581 -9.775 -3.308) 11.290 3.202 ( -1.387 0.179 -4.312) 4.533 3.591 ( 2.443 2.618 -0.400) 3.603 3.677 ( -4.220 0.401 -1.861) 4.629 4.414 ( 10.419 -2.710 -0.663) 10.786 4.555 ( 1.758 -0.631 0.360) 1.902 4.688 ( 1.536 -1.816 -1.615) 2.875 4.890 ( 0.334 4.354 1.301) 4.557 4.943 ( -3.057 0.117 -1.872) 3.587 5.115 ( -12.049 0.145 -0.778) 12.075 5.622 ( 4.346 -5.808 3.589) 8.094 5.721 ( -0.129 0.413 6.249) 6.264 5.766 ( -4.178 -0.628 5.221) 6.716 5.854 ( -5.102 4.198 3.844) 7.644 6.007 ( 0.182 0.655 1.083) 1.279 6.038 ( -3.516 0.994 -0.372) 3.673 6.351 ( 3.146 -4.505 3.118) 6.318 6.378 ( 1.709 -3.725 2.679) 4.897 6.582 ( 0.844 -0.337 -0.891) 1.273 6.618 ( -3.125 2.762 -1.421) 4.406 6.818 ( 4.278 -2.325 1.630) 5.135 6.924 ( -0.936 3.570 1.875) 4.140 7.660 ( 4.687 -2.555 -1.928) 5.675 7.680 ( 1.431 -0.499 -2.673) 3.073 7.821 ( -0.238 3.740 -2.775) 4.663 7.851 ( -1.363 3.344 -3.095) 4.756 8.078 ( 6.857 -5.797 -2.487) 9.317 8.120 ( 5.084 -3.329 -2.517) 6.578 8.307 ( 1.207 1.956 -2.453) 3.362 8.338 ( -0.123 4.978 -3.002) 5.814 8.468 ( -2.674 0.079 -1.159) 2.915 8.582 ( -8.273 1.930 -0.078) 8.495 9.105 ( 1.682 -0.315 3.852) 4.215 9.145 ( -1.366 1.546 4.564) 5.008======================= Grid point 31 (20/59) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.651 ( 16.635 -16.635 -0.000) 23.526 1.856 ( 15.183 -15.183 -0.000) 21.472 2.369 ( -2.222 2.222 0.000) 3.143 2.480 ( -9.780 9.780 0.000) 13.831 2.603 ( 7.791 -7.791 -0.000) 11.018 2.695 ( -2.296 2.296 0.000) 3.248 2.814 ( -2.602 2.602 0.000) 3.679 2.908 ( 10.038 -10.038 -0.000) 14.197 2.935 ( -3.507 3.507 0.000) 4.959 3.170 ( -0.746 0.746 0.000) 1.055 3.619 ( -0.791 0.791 0.000) 1.118 3.699 ( -3.879 3.879 0.000) 5.486 4.348 ( 5.924 -5.924 -0.000) 8.378 4.506 ( 3.808 -3.808 -0.000) 5.385 4.685 ( -2.343 2.343 0.000) 3.314 4.798 ( 5.086 -5.086 -0.000) 7.192 5.123 ( -8.057 8.057 0.000) 11.394 5.124 ( -5.189 5.189 0.000) 7.338 5.562 ( 3.903 -3.903 -0.000) 5.519 5.786 ( 0.051 -0.051 -0.000) 0.072 5.796 ( -1.585 1.585 0.000) 2.241 5.985 ( -2.142 2.142 0.000) 3.030 6.021 ( -0.287 0.287 0.000) 0.406 6.066 ( -7.433 7.433 0.000) 10.511 6.290 ( 5.631 -5.631 -0.000) 7.963 6.331 ( 3.826 -3.826 -0.000) 5.411 6.560 ( 3.298 -3.298 -0.000) 4.664 6.668 ( -4.446 4.446 0.000) 6.287 6.804 ( 0.821 -0.821 -0.000) 1.161 6.967 ( -0.024 0.024 0.000) 0.034 7.582 ( 5.201 -5.201 -0.000) 7.355 7.644 ( 0.938 -0.938 -0.000) 1.326 7.855 ( -1.097 1.097 0.000) 1.552 7.865 ( -0.817 0.817 0.000) 1.155 7.944 ( 5.395 -5.395 -0.000) 7.630 8.025 ( 5.352 -5.352 -0.000) 7.568 8.248 ( 4.112 -4.112 -0.000) 5.815 8.410 ( -4.638 4.638 0.000) 6.559 8.520 ( -6.110 6.110 0.000) 8.641 8.642 ( -5.523 5.523 0.000) 7.811 9.126 ( 0.658 -0.658 -0.000) 0.931 9.204 ( -1.289 1.289 0.000) 1.823======================= Grid point 39 (21/59) =======================q-point: ( 0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.113 ( 13.488 -13.488 -0.000) 19.075 2.113 ( -13.488 13.488 0.000) 19.075 2.221 ( 7.872 -7.872 -0.000) 11.133 2.221 ( -7.872 7.872 0.000) 11.133 2.662 ( 0.109 -0.109 -0.000) 0.154 2.662 ( -0.109 0.109 0.000) 0.154 2.821 ( 3.060 -3.060 -0.000) 4.327 2.821 ( -3.060 3.060 0.000) 4.327 3.146 ( 3.334 -3.334 -0.000) 4.715 3.146 ( -3.334 3.334 0.000) 4.715 3.613 ( 1.297 -1.297 -0.000) 1.835 3.613 ( -1.297 1.297 0.000) 1.835 4.525 ( 5.083 -5.083 -0.000) 7.188 4.525 ( -5.083 5.083 0.000) 7.188 4.800 ( 11.314 -11.314 -0.000) 16.000 4.800 ( -11.314 11.314 0.000) 16.000 4.955 ( 5.525 -5.525 -0.000) 7.814 4.955 ( -5.525 5.525 0.000) 7.814 5.720 ( 4.871 -4.871 -0.000) 6.889 5.720 ( -4.871 4.871 0.000) 6.889 5.818 ( 3.632 -3.632 -0.000) 5.136 5.818 ( -3.632 3.632 0.000) 5.136 6.012 ( 0.315 -0.315 -0.000) 0.446 6.012 ( -0.315 0.315 0.000) 0.446 6.414 ( 0.915 -0.915 -0.000) 1.293 6.414 ( -0.915 0.915 0.000) 1.293 6.573 ( 0.442 -0.442 -0.000) 0.624 6.573 ( -0.442 0.442 0.000) 0.624 6.907 ( 4.007 -4.007 -0.000) 5.666 6.907 ( -4.007 4.007 0.000) 5.666 7.678 ( 0.590 -0.590 -0.000) 0.834 7.678 ( -0.590 0.590 0.000) 0.834 7.794 ( 1.857 -1.857 -0.000) 2.626 7.794 ( -1.857 1.857 0.000) 2.626 8.145 ( 1.826 -1.826 -0.000) 2.582 8.145 ( -1.826 1.826 0.000) 2.582 8.294 ( 0.735 -0.735 -0.000) 1.040 8.294 ( -0.735 0.735 0.000) 1.040 8.474 ( 4.686 -4.686 -0.000) 6.628 8.474 ( -4.686 4.686 0.000) 6.628 9.160 ( 1.483 -1.483 -0.000) 2.097 9.160 ( -1.483 1.483 0.000) 2.097======================= Grid point 78 (22/59) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.333 ( 14.041 14.041 12.061) 23.233 1.509 ( 16.222 16.222 10.899) 25.399 2.341 ( 14.190 14.190 9.642) 22.264 2.505 ( 4.657 4.657 12.179) 13.846 2.583 ( -3.901 -3.901 -7.047) 8.950 2.766 ( -1.405 -1.405 -1.287) 2.367 2.774 ( -0.628 -0.628 1.142) 1.447 2.923 ( -3.469 -3.469 -3.623) 6.098 2.952 ( -0.986 -0.986 3.703) 3.956 3.401 ( -3.447 -3.447 5.797) 7.574 3.629 ( 0.573 0.573 -0.219) 0.840 3.780 ( -1.663 -1.663 -0.345) 2.377 4.246 ( 2.502 2.502 1.534) 3.856 4.333 ( 1.785 1.785 -5.613) 6.155 4.727 ( 3.372 3.372 3.748) 6.066 4.843 ( -3.302 -3.302 0.432) 4.689 5.135 ( 2.201 2.201 -4.029) 5.091 5.165 ( 2.242 2.242 -3.474) 4.704 5.525 ( -4.542 -4.542 -1.392) 6.573 5.656 ( -0.756 -0.756 -2.442) 2.666 5.742 ( -0.134 -0.134 -5.126) 5.130 5.888 ( -1.827 -1.827 -6.358) 6.863 6.034 ( 1.929 1.929 -0.273) 2.741 6.133 ( -1.478 -1.478 -1.082) 2.354 6.196 ( -0.217 -0.217 1.223) 1.260 6.401 ( -9.340 -9.340 -1.873) 13.341 6.418 ( 3.303 3.303 2.760) 5.425 6.766 ( -2.287 -2.287 -0.868) 3.349 6.833 ( -2.080 -2.080 -0.480) 2.980 6.974 ( -1.435 -1.435 -0.862) 2.205 7.445 ( 6.731 6.731 2.020) 9.730 7.630 ( 4.121 4.121 4.407) 7.307 7.732 ( 7.518 7.518 6.181) 12.299 7.835 ( 4.302 4.302 2.023) 6.412 8.036 ( 0.502 0.502 3.336) 3.410 8.109 ( -4.131 -4.131 0.550) 5.867 8.149 ( 3.213 3.213 1.636) 4.830 8.599 ( -0.758 -0.758 -1.181) 1.595 8.709 ( -4.643 -4.643 0.429) 6.580 8.754 ( -3.759 -3.759 -0.324) 5.326 9.056 ( -1.109 -1.109 -3.871) 4.176 9.079 ( -0.497 -0.497 -5.879) 5.920======================= Grid point 79 (23/59) =======================q-point: ( 0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.714 ( 9.273 13.245 10.413) 19.231 1.879 ( 12.629 11.335 9.828) 19.610 2.397 ( 0.993 -3.679 -4.084) 5.585 2.471 ( -2.261 1.857 -1.462) 3.271 2.606 ( 3.002 -6.911 -4.767) 8.916 2.730 ( -3.820 0.207 -2.153) 4.390 2.814 ( -5.349 -4.109 0.026) 6.745 2.908 ( -3.228 1.059 3.212) 4.676 3.128 ( 7.950 10.103 14.840) 19.635 3.451 ( -0.075 -1.149 3.970) 4.133 3.606 ( 1.859 -1.330 -1.710) 2.855 3.762 ( -2.523 -1.744 1.057) 3.244 4.287 ( 7.660 1.204 2.067) 8.025 4.406 ( 1.835 10.101 1.608) 10.392 4.744 ( 0.409 -3.436 -4.637) 5.786 4.798 ( 0.010 1.426 -1.941) 2.408 5.087 ( 0.370 -3.661 -1.538) 3.988 5.139 ( 0.081 2.760 -3.386) 4.370 5.451 ( -3.795 -2.694 0.394) 4.671 5.613 ( -0.555 -3.057 -3.313) 4.542 5.667 ( -3.401 0.328 -3.023) 4.562 5.793 ( -1.995 -0.355 -1.953) 2.814 5.937 ( -1.018 -5.549 -3.794) 6.798 6.159 ( 1.522 1.006 -0.355) 1.859 6.208 ( -3.832 0.033 0.687) 3.894 6.274 ( -4.917 -2.762 -1.302) 5.789 6.551 ( 1.323 6.035 4.274) 7.513 6.730 ( -1.067 -2.407 0.766) 2.742 6.795 ( -1.187 -1.698 -0.419) 2.114 6.910 ( -1.073 -2.714 -3.315) 4.417 7.591 ( 5.624 6.744 3.386) 9.412 7.731 ( 3.293 1.691 3.124) 4.844 7.847 ( 6.418 0.438 0.570) 6.458 7.929 ( -0.183 2.008 -1.152) 2.322 8.081 ( 2.279 1.070 4.562) 5.211 8.136 ( 1.796 4.023 2.959) 5.307 8.242 ( 3.667 5.202 2.859) 6.978 8.534 ( 0.701 -2.383 -3.975) 4.687 8.650 ( -2.888 -3.777 0.645) 4.798 8.693 ( -3.843 -5.447 0.826) 6.717 8.942 ( 0.855 -2.284 -4.405) 5.035 9.025 ( -4.982 0.003 -3.294) 5.972======================= Grid point 80 (24/59) =======================q-point: ( 0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.964 ( 7.297 -0.000 -0.000) 7.297 2.029 ( 7.672 -0.000 -0.000) 7.672 2.369 ( 4.077 0.000 -0.000) 4.077 2.389 ( 7.146 -0.000 -0.000) 7.146 2.520 ( -4.185 -0.000 -0.000) 4.185 2.681 ( -4.382 -0.000 -0.000) 4.382 2.803 ( -7.182 -0.000 -0.000) 7.182 2.926 ( -5.039 -0.000 -0.000) 5.039 3.368 ( 6.210 0.000 0.000) 6.210 3.460 ( 1.708 -0.000 -0.000) 1.708 3.569 ( 2.266 -0.000 -0.000) 2.266 3.756 ( -2.724 -0.000 -0.000) 2.724 4.346 ( 8.507 -0.000 -0.000) 8.507 4.559 ( 3.581 0.000 -0.000) 3.581 4.611 ( 0.554 -0.000 -0.000) 0.554 4.789 ( 1.911 -0.000 -0.000) 1.911 5.020 ( -1.686 -0.000 -0.000) 1.686 5.142 ( -0.976 -0.000 -0.000) 0.976 5.481 ( -3.959 0.000 0.000) 3.959 5.490 ( -2.325 -0.000 -0.000) 2.325 5.662 ( -1.826 -0.000 -0.000) 1.826 5.822 ( -0.309 -0.000 -0.000) 0.309 5.824 ( -2.285 0.000 0.000) 2.285 6.138 ( -6.115 -0.000 -0.000) 6.115 6.232 ( -5.195 -0.000 -0.000) 5.195 6.249 ( 2.538 -0.000 -0.000) 2.538 6.681 ( 0.577 0.000 0.000) 0.577 6.688 ( 0.443 -0.000 -0.000) 0.443 6.796 ( -3.615 -0.000 -0.000) 3.615 6.828 ( 0.863 -0.000 -0.000) 0.863 7.721 ( 4.305 0.000 0.000) 4.305 7.729 ( 4.174 -0.000 -0.000) 4.174 7.851 ( 5.329 -0.000 -0.000) 5.329 7.900 ( -1.015 -0.000 -0.000) 1.015 8.143 ( 2.810 -0.000 -0.000) 2.810 8.198 ( 6.695 -0.000 -0.000) 6.695 8.391 ( 3.096 -0.000 -0.000) 3.096 8.429 ( -0.959 0.000 -0.000) 0.959 8.610 ( -0.766 -0.000 -0.000) 0.766 8.647 ( -3.870 -0.000 -0.000) 3.870 8.894 ( -1.298 -0.000 -0.000) 1.298 8.993 ( -4.927 -0.000 -0.000) 4.927======================= Grid point 85 (25/59) =======================q-point: (-0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.791 ( 26.023 -0.000 -0.000) 26.023 0.812 ( 26.114 -0.000 -0.000) 26.114 1.574 ( 48.340 -0.000 -0.000) 48.340 2.444 ( -1.891 0.000 0.000) 1.891 2.735 ( -4.293 0.000 0.000) 4.293 2.839 ( -1.382 0.000 0.000) 1.382 2.843 ( -2.383 0.000 0.000) 2.383 2.893 ( -1.650 0.000 0.000) 1.650 2.926 ( 0.919 -0.000 -0.000) 0.919 3.440 ( -8.509 0.000 0.000) 8.509 3.600 ( -1.750 0.000 0.000) 1.750 3.833 ( -2.586 0.000 0.000) 2.586 4.293 ( -0.104 0.000 0.000) 0.104 4.327 ( -1.890 0.000 0.000) 1.890 4.708 ( 3.511 -0.000 -0.000) 3.511 4.795 ( -1.504 0.000 0.000) 1.504 5.113 ( 7.920 -0.000 -0.000) 7.920 5.167 ( 4.925 -0.000 -0.000) 4.925 5.587 ( -2.965 0.000 0.000) 2.965 5.729 ( 6.091 -0.000 -0.000) 6.091 5.840 ( 0.868 -0.000 -0.000) 0.868 5.991 ( -0.122 0.000 0.000) 0.122 5.997 ( -4.325 0.000 0.000) 4.325 6.160 ( 2.861 -0.000 -0.000) 2.861 6.240 ( 0.666 -0.000 -0.000) 0.666 6.355 ( -1.860 0.000 0.000) 1.860 6.649 ( -4.926 0.000 0.000) 4.926 6.848 ( -10.566 0.000 0.000) 10.566 6.895 ( -2.622 0.000 0.000) 2.622 6.953 ( -2.441 0.000 0.000) 2.441 7.334 ( 8.369 -0.000 -0.000) 8.369 7.389 ( 4.851 -0.000 -0.000) 4.851 7.528 ( 14.221 -0.000 -0.000) 14.221 7.667 ( 7.660 -0.000 -0.000) 7.660 7.981 ( -2.361 0.000 0.000) 2.361 8.078 ( 1.931 -0.000 -0.000) 1.931 8.158 ( -6.256 0.000 0.000) 6.256 8.553 ( -7.685 0.000 0.000) 7.685 8.804 ( -2.880 0.000 0.000) 2.880 8.805 ( -5.712 0.000 0.000) 5.712 9.099 ( -0.491 0.000 0.000) 0.491 9.292 ( 0.275 -0.000 -0.000) 0.275======================= Grid point 88 (26/59) =======================q-point: ( 0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.984 ( 8.336 8.336 6.832) 13.626 2.130 ( 4.625 4.625 2.420) 6.973 2.390 ( 3.053 3.053 2.596) 5.038 2.447 ( 0.361 0.361 -0.957) 1.084 2.574 ( 0.095 0.095 -8.090) 8.091 2.589 ( -3.045 -3.045 -2.305) 4.885 2.726 ( -5.163 -5.163 0.278) 7.307 2.882 ( -4.929 -4.929 2.699) 7.476 3.412 ( 5.115 5.115 5.558) 9.122 3.483 ( 1.859 1.859 -2.757) 3.810 3.580 ( 1.282 1.282 -3.045) 3.544 3.736 ( -3.778 -3.778 1.834) 5.648 4.440 ( 4.479 4.479 2.020) 6.648 4.545 ( 9.288 9.288 6.965) 14.867 4.640 ( -0.817 -0.817 -6.292) 6.397 4.782 ( 2.748 2.748 -3.298) 5.097 5.056 ( -2.128 -2.128 -2.888) 4.171 5.117 ( -2.766 -2.766 3.637) 5.341 5.412 ( -4.511 -4.511 3.692) 7.370 5.481 ( -6.071 -6.071 -3.498) 9.271 5.662 ( 2.570 2.570 -0.166) 3.638 5.778 ( 0.350 0.350 1.593) 1.668 5.870 ( -2.881 -2.881 -0.072) 4.076 6.035 ( -8.143 -8.143 -1.734) 11.646 6.220 ( 2.069 2.069 1.198) 3.162 6.281 ( 1.004 1.004 0.830) 1.644 6.649 ( 3.035 3.035 2.800) 5.125 6.718 ( -1.841 -1.841 -0.122) 2.606 6.770 ( -1.029 -1.029 0.193) 1.467 6.835 ( -1.374 -1.374 -2.973) 3.552 7.722 ( 5.181 5.181 2.540) 7.754 7.794 ( 1.673 1.673 0.380) 2.397 7.875 ( 1.000 1.000 -4.023) 4.264 7.907 ( 0.037 0.037 -0.855) 0.856 8.201 ( 4.617 4.617 2.863) 7.129 8.242 ( 5.760 5.760 1.249) 8.241 8.329 ( 3.823 3.823 1.286) 5.557 8.468 ( 0.745 0.745 -5.277) 5.382 8.604 ( -4.741 -4.741 0.527) 6.726 8.633 ( -4.804 -4.804 -0.572) 6.818 8.895 ( -1.314 -1.314 -0.829) 2.035 8.937 ( -2.347 -2.347 0.671) 3.387======================= Grid point 89 (27/59) =======================q-point: (-0.62 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.034 ( 8.774 -9.243 -4.178) 13.411 2.139 ( 6.350 -0.431 -0.926) 6.431 2.392 ( 1.521 -2.212 -3.501) 4.412 2.430 ( -1.630 2.295 -3.044) 4.146 2.569 ( 1.514 3.566 4.578) 5.997 2.618 ( -4.455 5.222 1.990) 7.147 2.704 ( -2.095 1.059 1.674) 2.883 2.856 ( -6.138 -3.488 2.539) 7.502 3.353 ( 5.215 -4.633 -10.673) 12.750 3.435 ( 0.245 2.376 -7.843) 8.199 3.609 ( 2.392 2.533 0.601) 3.535 3.708 ( -3.907 -1.957 0.487) 4.397 4.456 ( 8.788 -2.391 -1.943) 9.313 4.568 ( 1.452 -1.983 -1.741) 3.011 4.708 ( 4.665 -0.422 2.084) 5.127 4.849 ( 4.639 5.747 1.299) 7.499 4.977 ( -3.491 1.025 -0.637) 3.694 5.121 ( -8.092 -2.212 1.795) 8.579 5.405 ( -2.547 -3.468 3.915) 5.817 5.485 ( -6.376 3.214 7.473) 10.336 5.683 ( 4.415 0.145 -0.574) 4.455 5.802 ( -0.885 -2.136 0.804) 2.448 5.877 ( -0.213 0.575 5.745) 5.777 5.987 ( -10.455 1.838 1.974) 10.797 6.257 ( 2.795 -1.221 2.028) 3.663 6.297 ( 1.573 -1.076 1.616) 2.499 6.652 ( 0.816 -2.802 -3.333) 4.430 6.679 ( -1.362 1.059 -1.997) 2.639 6.775 ( 1.150 -0.902 1.334) 1.979 6.848 ( -1.936 2.999 2.799) 4.537 7.749 ( 4.455 -3.127 -3.248) 6.338 7.777 ( 2.220 0.159 -2.509) 3.354 7.874 ( 1.161 3.565 -0.527) 3.787 7.910 ( -0.847 1.337 0.280) 1.607 8.196 ( 8.167 -2.760 -4.242) 9.608 8.260 ( 5.333 -1.853 -5.037) 7.566 8.389 ( 1.705 -4.739 -2.633) 5.683 8.436 ( 1.060 7.963 -0.486) 8.048 8.539 ( -4.253 2.824 -2.968) 5.905 8.581 ( -7.410 -1.419 0.230) 7.548 8.928 ( 0.275 0.416 5.663) 5.685 8.964 ( -2.896 -0.317 5.100) 5.873======================= Grid point 90 (28/59) =======================q-point: (-0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.760 ( 14.007 -14.007 -6.724) 20.919 1.956 ( 12.929 -12.929 -6.124) 19.283 2.420 ( -1.537 1.537 -2.044) 2.984 2.442 ( -5.668 5.668 2.809) 8.494 2.636 ( -0.801 0.801 -0.288) 1.169 2.696 ( -4.353 4.353 -0.766) 6.203 2.821 ( -1.364 1.364 7.125) 7.382 2.855 ( -0.571 0.571 0.444) 0.922 3.043 ( 10.118 -10.118 -12.928) 19.284 3.331 ( -1.618 1.618 -8.950) 9.238 3.635 ( -0.038 0.038 -0.296) 0.301 3.708 ( -2.625 2.625 -0.538) 3.751 4.377 ( 5.605 -5.605 -1.723) 8.112 4.456 ( 6.690 -6.690 0.988) 9.513 4.739 ( -3.280 3.280 -0.890) 4.723 4.835 ( 3.958 -3.958 -1.080) 5.701 5.090 ( -5.691 5.691 1.507) 8.188 5.141 ( -4.342 4.342 0.112) 6.141 5.467 ( 1.470 -1.470 7.183) 7.477 5.660 ( 1.359 -1.359 1.666) 2.543 5.679 ( -4.450 4.450 8.036) 10.207 5.830 ( -0.920 0.920 4.507) 4.692 5.988 ( -1.648 1.648 4.648) 5.200 6.089 ( -7.315 7.315 1.061) 10.399 6.240 ( 4.570 -4.570 2.114) 6.800 6.295 ( 2.417 -2.417 1.547) 3.752 6.554 ( 4.425 -4.425 -1.595) 6.458 6.683 ( -2.982 2.982 -1.159) 4.373 6.787 ( -0.427 0.427 0.588) 0.844 6.932 ( -1.802 1.802 2.322) 3.448 7.632 ( 5.625 -5.625 -2.816) 8.439 7.714 ( 1.523 -1.523 -3.520) 4.127 7.903 ( 0.099 -0.099 -2.474) 2.478 7.910 ( 0.237 -0.237 -1.506) 1.543 8.054 ( 4.206 -4.206 -4.733) 7.602 8.109 ( 4.575 -4.575 -5.357) 8.400 8.272 ( 4.686 -4.686 -1.612) 6.820 8.517 ( -4.418 4.418 -4.950) 7.971 8.555 ( -5.355 5.355 -2.006) 7.835 8.621 ( -4.916 4.916 1.339) 7.080 9.032 ( -0.336 0.336 5.576) 5.596 9.062 ( -0.687 0.687 7.482) 7.544======================= Grid point 92 (29/59) =======================q-point: (-0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.259 ( 23.833 -7.801 -0.000) 25.077 1.306 ( 20.229 -17.020 -0.000) 26.436 2.271 ( 30.808 -6.317 -0.000) 31.449 2.421 ( 1.694 -0.100 -0.000) 1.696 2.659 ( -5.539 1.302 0.000) 5.690 2.785 ( -2.091 2.997 0.000) 3.654 2.799 ( 0.999 1.269 0.000) 1.615 2.869 ( -2.768 0.062 0.000) 2.769 2.944 ( -0.800 -1.816 -0.000) 1.984 3.281 ( -6.602 4.451 0.000) 7.962 3.565 ( -4.360 -2.081 0.000) 4.831 3.790 ( -3.327 0.214 0.000) 3.334 4.242 ( -0.292 1.359 0.000) 1.390 4.395 ( 0.688 -5.032 -0.000) 5.079 4.753 ( 2.797 1.868 -0.000) 3.364 4.778 ( 4.462 1.800 -0.000) 4.811 5.163 ( -6.874 0.711 0.000) 6.911 5.237 ( 5.339 -1.013 -0.000) 5.435 5.553 ( 0.973 0.743 -0.000) 1.224 5.807 ( 4.637 2.150 -0.000) 5.111 5.858 ( 1.312 0.900 -0.000) 1.591 5.968 ( -1.161 -2.143 -0.000) 2.437 6.030 ( 0.254 -2.936 -0.000) 2.947 6.182 ( 4.385 3.114 -0.000) 5.378 6.212 ( -1.605 2.432 0.000) 2.913 6.374 ( 0.377 -4.518 -0.000) 4.534 6.500 ( -1.125 8.173 0.000) 8.250 6.746 ( -5.532 -0.821 0.000) 5.592 6.831 ( -4.059 1.249 0.000) 4.247 6.922 ( -1.782 -0.709 0.000) 1.918 7.445 ( 5.429 -2.039 -0.000) 5.799 7.533 ( 5.082 -6.390 -0.000) 8.165 7.731 ( 8.053 0.482 -0.000) 8.067 7.811 ( 8.620 -4.210 -0.000) 9.593 7.954 ( -0.412 -0.286 0.000) 0.502 8.027 ( -6.859 3.292 0.000) 7.608 8.140 ( 3.773 -2.938 -0.000) 4.783 8.412 ( -12.085 -1.767 0.000) 12.214 8.681 ( -7.192 2.803 0.000) 7.718 8.768 ( -1.765 1.630 0.000) 2.403 9.098 ( -0.789 -0.762 0.000) 1.097 9.262 ( -1.083 2.242 0.000) 2.490======================= Grid point 93 (30/59) =======================q-point: (-0.12 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.220 ( 22.083 -0.000 7.439) 23.303 1.270 ( 23.277 -0.000 8.826) 24.894 2.309 ( 33.282 -0.000 11.158) 35.102 2.424 ( -0.390 -0.000 0.368) 0.536 2.645 ( -6.061 0.000 -2.532) 6.569 2.749 ( -1.325 0.000 -6.808) 6.935 2.834 ( -0.714 -0.000 2.357) 2.463 2.883 ( -1.017 -0.000 1.848) 2.109 2.942 ( -2.334 -0.000 0.934) 2.514 3.347 ( -5.941 -0.000 3.809) 7.057 3.550 ( -4.601 0.000 0.065) 4.601 3.782 ( -2.638 0.000 -0.502) 2.685 4.245 ( -3.564 0.000 -2.497) 4.352 4.358 ( 5.083 -0.000 1.424) 5.279 4.720 ( 5.494 0.000 -2.116) 5.887 4.860 ( -1.104 -0.000 4.094) 4.240 5.155 ( -4.880 0.000 -1.864) 5.224 5.212 ( 6.272 -0.000 -1.875) 6.546 5.546 ( -1.000 0.000 -1.542) 1.837 5.764 ( 3.333 0.000 -5.898) 6.775 5.860 ( 2.545 0.000 -3.278) 4.150 5.954 ( 1.454 -0.000 0.525) 1.546 5.962 ( 0.200 0.000 -3.784) 3.789 6.184 ( 0.217 0.000 -3.467) 3.473 6.197 ( 1.192 0.000 -3.341) 3.547 6.375 ( -0.358 -0.000 4.628) 4.642 6.591 ( -3.092 0.000 1.043) 3.263 6.717 ( -4.789 0.000 -1.018) 4.896 6.836 ( -4.770 0.000 -0.687) 4.819 6.934 ( -2.336 -0.000 1.639) 2.854 7.438 ( 7.209 -0.000 -0.069) 7.210 7.499 ( 4.324 -0.000 3.135) 5.341 7.722 ( 7.977 -0.000 0.270) 7.982 7.819 ( 7.817 -0.000 4.140) 8.845 7.970 ( -1.026 -0.000 2.097) 2.335 8.088 ( -2.758 -0.000 2.452) 3.691 8.115 ( 0.799 -0.000 0.876) 1.186 8.446 ( -12.595 -0.000 6.263) 14.066 8.690 ( -6.970 0.000 -1.540) 7.139 8.772 ( -0.978 0.000 -0.787) 1.255 9.069 ( -0.269 0.000 -3.165) 3.177 9.240 ( -0.969 0.000 -4.790) 4.887======================= Grid point 98 (31/59) =======================q-point: ( 0.38 -0.62 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.127 ( -0.374 -0.374 -1.304) 1.407 2.127 ( 0.374 0.374 -1.304) 1.407 2.325 ( -1.059 -1.059 -5.676) 5.871 2.325 ( 1.059 1.059 -5.676) 5.871 2.605 ( -0.464 -0.464 2.436) 2.523 2.605 ( 0.464 0.464 2.436) 2.523 2.823 ( -4.502 -4.502 3.562) 7.295 2.823 ( 4.502 4.502 3.562) 7.295 3.262 ( -0.049 -0.049 -9.550) 9.550 3.262 ( 0.049 0.049 -9.550) 9.550 3.648 ( -2.995 -2.995 -1.221) 4.408 3.648 ( 2.995 2.995 -1.221) 4.408 4.538 ( -0.374 -0.374 -0.572) 0.779 4.538 ( 0.374 0.374 -0.572) 0.779 4.819 ( -1.141 -1.141 -1.487) 2.195 4.819 ( 1.141 1.141 -1.487) 2.195 4.979 ( -4.066 -4.066 -0.677) 5.790 4.979 ( 4.066 4.066 -0.677) 5.790 5.554 ( -0.377 -0.377 10.892) 10.905 5.554 ( 0.377 0.377 10.892) 10.905 5.751 ( -3.196 -3.196 -0.130) 4.522 5.751 ( 3.196 3.196 -0.130) 4.522 5.967 ( -1.008 -1.008 4.768) 4.977 5.967 ( 1.008 1.008 4.768) 4.977 6.335 ( -0.954 -0.954 3.325) 3.588 6.335 ( 0.954 0.954 3.325) 3.588 6.620 ( -0.322 -0.322 -2.606) 2.645 6.620 ( 0.322 0.322 -2.606) 2.645 6.847 ( -0.074 -0.074 2.591) 2.593 6.847 ( 0.074 0.074 2.591) 2.593 7.740 ( -0.220 -0.220 -3.419) 3.433 7.740 ( 0.220 0.220 -3.419) 3.433 7.874 ( -0.919 -0.919 -2.326) 2.665 7.874 ( 0.919 0.919 -2.326) 2.665 8.210 ( -0.652 -0.652 -4.868) 4.955 8.210 ( 0.652 0.652 -4.868) 4.955 8.386 ( -0.139 -0.139 -4.809) 4.813 8.386 ( 0.139 0.139 -4.809) 4.813 8.480 ( -0.186 -0.186 -0.121) 0.289 8.480 ( 0.186 0.186 -0.121) 0.289 9.039 ( -0.485 -0.485 6.975) 7.009 9.039 ( 0.485 0.485 6.975) 7.009======================= Grid point 101 (32/59) =======================q-point: (-0.38 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.726 ( 19.798 -10.402 -0.000) 22.364 1.825 ( 14.512 -16.261 -0.000) 21.795 2.346 ( -3.933 1.650 0.000) 4.266 2.482 ( -8.063 7.852 0.000) 11.255 2.629 ( 2.052 -1.173 -0.000) 2.363 2.719 ( -1.051 3.054 0.000) 3.230 2.804 ( -2.391 1.288 0.000) 2.716 2.880 ( -2.064 -1.303 0.000) 2.441 3.016 ( 13.032 -2.298 -0.000) 13.233 3.178 ( -0.338 1.127 0.000) 1.176 3.547 ( -2.427 -3.348 -0.000) 4.135 3.723 ( -2.541 3.085 0.000) 3.996 4.263 ( -1.204 -7.840 -0.000) 7.932 4.514 ( 5.172 -3.225 -0.000) 6.095 4.701 ( -1.879 3.609 0.000) 4.069 4.902 ( 10.434 -0.788 -0.000) 10.464 4.965 ( -13.043 2.881 0.000) 13.357 5.256 ( 1.059 6.141 0.000) 6.231 5.602 ( 5.346 -0.945 -0.000) 5.428 5.823 ( 2.518 2.998 0.000) 3.915 5.835 ( 0.823 3.068 0.000) 3.177 5.986 ( -2.204 1.887 0.000) 2.901 6.002 ( 0.119 2.267 0.000) 2.270 6.076 ( -3.983 4.027 0.000) 5.664 6.323 ( 7.812 -3.495 -0.000) 8.558 6.387 ( 4.251 0.768 -0.000) 4.319 6.548 ( 2.465 -3.430 -0.000) 4.224 6.659 ( -3.944 2.879 0.000) 4.883 6.776 ( -1.940 -2.324 -0.000) 3.027 6.920 ( -2.488 -2.141 0.000) 3.283 7.565 ( 2.963 -5.150 -0.000) 5.941 7.643 ( 0.827 -1.385 -0.000) 1.613 7.783 ( -2.129 -2.839 -0.000) 3.548 7.860 ( -6.578 3.362 0.000) 7.387 7.981 ( 5.294 -3.656 -0.000) 6.434 8.016 ( 3.000 -4.705 -0.000) 5.581 8.254 ( -7.822 -2.889 0.000) 8.338 8.300 ( 4.349 -2.340 -0.000) 4.939 8.517 ( -5.908 4.064 0.000) 7.171 8.693 ( -0.721 6.104 0.000) 6.147 9.104 ( -0.519 -1.843 -0.000) 1.915 9.205 ( -2.315 1.851 0.000) 2.964======================= Grid point 102 (33/59) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.613 ( 19.277 -8.584 3.556) 21.399 1.664 ( 19.209 -8.317 5.858) 21.736 2.380 ( -2.759 0.523 2.049) 3.476 2.522 ( -5.404 1.731 -3.576) 6.708 2.654 ( 1.805 -0.627 2.387) 3.057 2.730 ( -0.445 1.702 -2.039) 2.694 2.814 ( -4.933 1.340 -3.189) 6.025 2.865 ( 1.201 0.027 3.083) 3.309 3.022 ( 15.520 -1.581 4.016) 16.109 3.249 ( -3.429 2.456 4.666) 6.290 3.503 ( -3.379 -2.600 0.564) 4.301 3.749 ( -1.863 -0.283 0.818) 2.055 4.186 ( -4.154 -2.370 -0.458) 4.804 4.480 ( 7.206 -1.643 0.798) 7.434 4.763 ( -0.335 2.767 0.243) 2.798 4.864 ( 2.120 -0.936 -2.064) 3.103 5.012 ( -8.860 0.938 1.224) 8.993 5.289 ( 3.319 0.850 -2.036) 3.986 5.575 ( 3.740 -0.351 -3.010) 4.814 5.781 ( 2.141 2.783 -6.840) 7.688 5.895 ( 2.907 0.542 -3.511) 4.591 5.945 ( 0.043 3.454 -5.089) 6.150 5.994 ( 1.529 -0.017 -1.943) 2.472 6.175 ( -1.711 2.317 1.317) 3.167 6.257 ( 6.914 -1.934 -2.991) 7.777 6.379 ( 0.415 0.484 -0.687) 0.937 6.537 ( 3.113 1.346 2.644) 4.300 6.683 ( -2.653 0.120 -0.006) 2.655 6.759 ( -4.861 -0.817 0.374) 4.943 6.905 ( -1.571 -0.066 0.761) 1.747 7.520 ( 2.886 -1.935 1.136) 3.656 7.609 ( 1.960 -5.027 2.008) 5.758 7.762 ( -0.641 -0.070 0.156) 0.663 7.882 ( -3.101 -0.831 0.037) 3.211 7.979 ( 0.412 -0.793 3.764) 3.868 8.016 ( -1.545 -0.539 4.662) 4.941 8.230 ( -1.224 -2.646 1.741) 3.395 8.291 ( 0.311 -1.895 4.688) 5.066 8.567 ( -6.908 1.893 0.240) 7.167 8.754 ( 0.440 2.596 -0.680) 2.720 9.062 ( -1.167 -0.739 -2.778) 3.103 9.200 ( -2.202 1.678 -4.028) 4.887======================= Grid point 103 (34/59) =======================q-point: (-0.12 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.636 ( 16.481 -0.000 8.137) 18.381 1.715 ( 17.769 -0.000 8.168) 19.556 2.397 ( -3.757 0.000 -1.320) 3.982 2.450 ( -7.260 0.000 -6.862) 9.990 2.625 ( -0.346 0.000 -2.770) 2.792 2.777 ( -5.753 0.000 -0.484) 5.774 2.797 ( 2.963 -0.000 4.660) 5.522 2.930 ( 1.075 -0.000 4.807) 4.926 3.077 ( 17.053 -0.000 4.906) 17.745 3.353 ( -5.195 -0.000 5.965) 7.910 3.497 ( -3.047 -0.000 1.451) 3.375 3.758 ( -0.517 -0.000 1.082) 1.199 4.168 ( -2.916 0.000 0.528) 2.963 4.488 ( 6.957 -0.000 1.477) 7.112 4.740 ( 0.680 0.000 -4.716) 4.765 4.848 ( -4.218 0.000 -1.118) 4.363 5.020 ( -6.284 0.000 -0.395) 6.296 5.246 ( 3.828 0.000 -3.718) 5.337 5.513 ( 2.927 0.000 -4.015) 4.969 5.706 ( 0.474 0.000 -6.818) 6.834 5.784 ( 1.665 0.000 -7.214) 7.403 5.909 ( 2.362 0.000 -4.217) 4.833 5.959 ( 1.094 0.000 -4.626) 4.754 6.181 ( 2.570 -0.000 1.313) 2.886 6.195 ( 3.152 0.000 -2.752) 4.184 6.430 ( -0.893 -0.000 2.842) 2.979 6.614 ( 1.615 -0.000 3.966) 4.282 6.677 ( -0.172 -0.000 0.396) 0.432 6.751 ( -4.422 0.000 -0.262) 4.430 6.917 ( -1.735 0.000 -0.374) 1.775 7.531 ( 2.500 -0.000 2.186) 3.320 7.601 ( 1.986 -0.000 3.430) 3.963 7.760 ( -1.888 0.000 -0.593) 1.979 7.893 ( -1.509 -0.000 2.131) 2.612 8.034 ( 1.371 -0.000 4.450) 4.657 8.078 ( -5.284 -0.000 2.631) 5.903 8.233 ( 6.446 -0.000 2.480) 6.907 8.378 ( -6.430 -0.000 6.751) 9.323 8.580 ( -4.898 0.000 0.176) 4.901 8.754 ( 1.088 0.000 -1.757) 2.066 9.004 ( -0.744 0.000 -4.167) 4.233 9.146 ( -1.566 0.000 -4.490) 4.755======================= Grid point 108 (35/59) =======================q-point: ( 0.50 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.139 ( 10.089 -7.257 -0.000) 12.427 2.139 ( -7.257 10.089 0.000) 12.427 2.205 ( 5.420 -6.370 -0.000) 8.363 2.205 ( -6.370 5.420 0.000) 8.363 2.654 ( -0.148 -0.904 0.000) 0.916 2.654 ( -0.904 -0.148 0.000) 0.916 2.816 ( 0.272 -1.292 0.000) 1.320 2.816 ( -1.292 0.272 0.000) 1.320 3.166 ( 1.130 0.421 0.000) 1.205 3.166 ( 0.421 1.130 0.000) 1.205 3.619 ( 1.731 -0.240 0.000) 1.748 3.619 ( -0.240 1.731 0.000) 1.748 4.451 ( 3.161 -12.028 -0.000) 12.437 4.451 ( -12.028 3.161 0.000) 12.437 4.748 ( 4.274 -5.993 -0.000) 7.361 4.748 ( -5.993 4.274 0.000) 7.361 5.099 ( 10.740 1.251 -0.000) 10.812 5.099 ( 1.251 10.740 0.000) 10.812 5.734 ( 5.265 -3.939 -0.000) 6.575 5.734 ( -3.939 5.265 0.000) 6.575 5.860 ( 4.293 2.699 0.000) 5.071 5.860 ( 2.699 4.293 0.000) 5.071 6.022 ( 0.857 0.286 0.000) 0.903 6.022 ( 0.286 0.857 0.000) 0.903 6.443 ( 2.080 1.336 0.000) 2.472 6.443 ( 1.336 2.080 0.000) 2.472 6.567 ( 1.170 -1.898 -0.000) 2.229 6.567 ( -1.898 1.170 0.000) 2.229 6.866 ( 0.098 -4.976 -0.000) 4.977 6.866 ( -4.976 0.098 0.000) 4.977 7.653 ( -0.944 -2.626 -0.000) 2.791 7.653 ( -2.626 -0.944 0.000) 2.791 7.763 ( -1.627 -1.982 0.000) 2.565 7.763 ( -1.982 -1.627 0.000) 2.565 8.092 ( -2.142 -6.018 -0.000) 6.388 8.092 ( -6.018 -2.142 0.000) 6.388 8.243 ( 3.610 -6.648 -0.000) 7.565 8.243 ( -6.648 3.610 0.000) 7.565 8.559 ( 9.617 -0.963 -0.000) 9.665 8.559 ( -0.963 9.617 0.000) 9.665 9.143 ( 0.543 -2.650 -0.000) 2.705 9.143 ( -2.650 0.543 0.000) 2.705======================= Grid point 110 (36/59) =======================q-point: (-0.38 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.005 ( 14.221 -8.851 0.979) 16.779 2.038 ( 10.730 -9.391 0.708) 14.277 2.299 ( -4.515 3.640 3.440) 6.743 2.357 ( -6.896 8.049 0.211) 10.601 2.628 ( -2.024 0.126 -0.763) 2.167 2.674 ( -2.394 1.822 -1.389) 3.313 2.747 ( -2.720 -1.437 -3.968) 5.021 2.866 ( -0.213 0.100 4.818) 4.824 3.156 ( -0.565 0.075 2.893) 2.949 3.246 ( 3.743 0.254 5.716) 6.837 3.538 ( 2.003 -1.798 -3.199) 4.181 3.730 ( 1.231 2.442 3.866) 4.736 4.265 ( 1.574 -11.792 0.842) 11.926 4.505 ( -9.068 3.142 0.105) 9.597 4.698 ( 1.333 -1.036 0.565) 1.781 4.792 ( -5.770 1.910 -2.119) 6.436 5.075 ( 9.996 -1.633 -0.423) 10.138 5.257 ( -0.470 6.290 -0.254) 6.313 5.658 ( 5.068 -1.846 -3.680) 6.530 5.751 ( -0.556 3.364 -6.082) 6.973 5.864 ( 2.978 7.519 -7.337) 10.919 5.928 ( 4.407 3.461 -1.528) 5.808 6.012 ( 1.235 0.245 -1.635) 2.064 6.085 ( 0.047 4.975 2.541) 5.586 6.386 ( 3.909 -1.441 -4.884) 6.420 6.411 ( 2.482 -1.221 -4.712) 5.464 6.576 ( 0.256 -0.512 2.996) 3.050 6.630 ( -1.305 2.968 2.145) 3.888 6.767 ( 1.107 -5.212 0.261) 5.335 6.873 ( -3.336 0.582 -0.123) 3.389 7.591 ( -1.365 -5.486 0.915) 5.727 7.646 ( -2.353 -1.504 1.463) 3.152 7.740 ( -4.477 -1.994 1.048) 5.012 7.807 ( -3.504 0.264 3.911) 5.258 8.011 ( -3.785 -6.913 3.591) 8.661 8.050 ( -4.934 -5.031 2.683) 7.540 8.184 ( 0.924 -3.708 3.046) 4.886 8.331 ( -4.846 4.696 1.374) 6.887 8.556 ( 9.589 -0.555 1.312) 9.694 8.693 ( 0.344 6.881 0.337) 6.898 9.073 ( -0.187 -2.533 -3.251) 4.125 9.133 ( -3.057 1.564 -3.357) 4.802======================= Grid point 111 (37/59) =======================q-point: (-0.25 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.897 ( 9.689 -6.218 1.303) 11.586 1.979 ( 12.064 -3.743 2.789) 12.936 2.319 ( -4.684 -1.160 -3.337) 5.867 2.409 ( -0.460 -0.507 -2.140) 2.247 2.588 ( -5.335 2.407 -3.472) 6.805 2.668 ( -3.060 1.167 -0.525) 3.317 2.783 ( -1.478 2.252 5.304) 5.949 2.951 ( 1.832 0.031 5.814) 6.096 3.235 ( -3.164 0.041 6.558) 7.281 3.325 ( 6.866 1.084 2.590) 7.418 3.484 ( -0.667 -1.867 -0.137) 1.987 3.788 ( 3.485 -0.615 2.322) 4.232 4.164 ( -0.670 -4.919 3.039) 5.821 4.520 ( -5.674 0.364 -2.197) 6.096 4.720 ( -4.466 1.362 0.063) 4.670 4.739 ( -3.371 -0.373 -4.410) 5.563 5.037 ( 5.722 -1.642 -1.168) 6.066 5.270 ( -0.229 0.762 -3.873) 3.954 5.579 ( 4.805 -0.401 -4.156) 6.366 5.696 ( 0.724 2.294 -7.141) 7.535 5.819 ( 4.312 2.066 -7.014) 8.489 5.950 ( 4.436 3.551 -4.223) 7.080 5.973 ( 3.082 0.268 -3.878) 4.961 6.187 ( 1.044 2.894 0.681) 3.151 6.286 ( 4.166 -2.419 -4.566) 6.637 6.366 ( -0.445 4.362 -0.116) 4.386 6.621 ( -1.209 0.428 2.459) 2.774 6.692 ( 3.817 0.624 2.918) 4.846 6.739 ( -0.089 -1.924 2.177) 2.907 6.886 ( -0.997 1.572 -0.952) 2.091 7.544 ( -3.233 -3.624 2.726) 5.569 7.627 ( -3.276 -3.910 0.909) 5.181 7.725 ( -4.413 -0.692 0.295) 4.476 7.861 ( -2.385 0.290 3.218) 4.016 7.997 ( -6.571 -3.925 4.344) 8.801 8.049 ( -4.705 -3.381 5.857) 8.238 8.197 ( -1.696 -1.585 2.766) 3.611 8.406 ( -1.407 2.105 1.758) 3.082 8.588 ( 9.047 0.255 3.183) 9.594 8.759 ( 1.799 2.476 -0.844) 3.175 8.988 ( -1.347 -1.069 -4.073) 4.421 9.105 ( -2.061 1.915 -3.548) 4.528======================= Grid point 112 (38/59) =======================q-point: (-0.12 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.855 ( 1.863 0.000 -2.148) 2.843 1.947 ( 1.249 0.000 -5.265) 5.412 2.260 ( 0.149 -0.000 1.034) 1.045 2.344 ( 2.556 0.000 -3.086) 4.007 2.584 ( -3.889 0.000 -1.087) 4.038 2.711 ( -0.315 -0.000 3.733) 3.746 2.877 ( -1.834 -0.000 3.632) 4.069 3.023 ( 3.670 -0.000 2.874) 4.661 3.298 ( 4.070 -0.000 -1.046) 4.203 3.376 ( -2.721 -0.000 5.925) 6.520 3.474 ( -2.318 0.000 0.707) 2.423 3.802 ( 3.580 -0.000 0.708) 3.649 4.192 ( -0.895 -0.000 4.119) 4.216 4.461 ( -9.840 0.000 -4.722) 10.914 4.648 ( 1.350 0.000 -4.193) 4.405 4.758 ( -3.226 -0.000 1.301) 3.478 5.010 ( 2.129 -0.000 -0.059) 2.129 5.205 ( -1.369 0.000 -4.843) 5.033 5.527 ( 3.924 0.000 -2.499) 4.652 5.616 ( 3.348 0.000 -4.653) 5.732 5.752 ( 3.580 0.000 -4.136) 5.470 5.876 ( 0.580 0.000 -5.491) 5.522 5.941 ( 7.536 -0.000 -1.868) 7.764 6.191 ( 2.708 0.000 -3.699) 4.584 6.236 ( 1.009 -0.000 1.051) 1.457 6.441 ( -1.593 -0.000 1.993) 2.552 6.662 ( -1.835 -0.000 1.101) 2.139 6.737 ( 4.976 -0.000 2.023) 5.372 6.744 ( 1.162 -0.000 1.148) 1.634 6.878 ( 0.235 0.000 -1.084) 1.109 7.564 ( -5.958 0.000 1.042) 6.049 7.594 ( -4.001 -0.000 2.093) 4.516 7.739 ( -1.474 -0.000 2.073) 2.544 7.913 ( -0.674 -0.000 2.235) 2.334 8.003 ( -7.752 0.000 1.409) 7.879 8.109 ( -2.788 -0.000 4.692) 5.458 8.205 ( -4.613 0.000 0.215) 4.618 8.446 ( -1.314 -0.000 1.451) 1.958 8.644 ( 10.246 -0.000 3.514) 10.832 8.756 ( 2.706 0.000 -1.468) 3.079 8.928 ( -2.212 0.000 -2.855) 3.612 9.087 ( -0.360 0.000 -1.056) 1.116======================= Grid point 118 (39/59) =======================q-point: (-0.38 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.023 ( -2.500 -2.500 -6.576) 7.467 2.126 ( -0.038 -0.038 -3.466) 3.466 2.353 ( 0.493 0.493 6.195) 6.234 2.361 ( 0.551 0.551 3.409) 3.497 2.497 ( -1.580 -1.580 -8.657) 8.940 2.638 ( 0.617 0.617 0.583) 1.050 2.745 ( 0.523 0.523 4.453) 4.514 2.970 ( 1.166 1.166 7.050) 7.240 3.194 ( -2.853 -2.853 7.300) 8.341 3.358 ( 0.955 0.955 3.330) 3.594 3.505 ( 0.688 0.688 -2.932) 3.089 3.827 ( 2.818 2.818 2.844) 4.896 4.313 ( -6.209 -6.209 1.224) 8.866 4.334 ( -4.015 -4.015 0.358) 5.690 4.678 ( -2.367 -2.367 -4.446) 5.566 4.728 ( 0.806 0.806 -0.271) 1.172 5.130 ( 2.075 2.075 -4.184) 5.110 5.238 ( -0.361 -0.361 -2.353) 2.408 5.646 ( 1.107 1.107 -4.806) 5.055 5.660 ( 2.927 2.927 -5.692) 7.038 5.839 ( 6.432 6.432 -6.995) 11.475 5.942 ( 2.304 2.304 -5.073) 6.030 6.020 ( 4.190 4.190 -1.522) 6.118 6.151 ( 4.121 4.121 2.235) 6.242 6.331 ( 0.632 0.632 -6.034) 6.100 6.341 ( 0.370 0.370 -3.172) 3.215 6.616 ( -0.519 -0.519 1.119) 1.338 6.697 ( 1.813 1.813 4.742) 5.391 6.800 ( 0.610 0.610 0.810) 1.184 6.838 ( 0.689 0.689 -0.392) 1.050 7.552 ( -6.264 -6.264 3.471) 9.514 7.654 ( -2.499 -2.499 4.097) 5.411 7.654 ( -5.288 -5.288 -2.683) 7.945 7.831 ( -1.734 -1.734 3.199) 4.031 7.989 ( -6.825 -6.825 4.598) 10.691 8.027 ( -6.706 -6.706 7.053) 11.819 8.264 ( -0.131 -0.131 0.979) 0.996 8.311 ( 2.244 2.244 2.604) 4.105 8.711 ( 3.822 3.822 1.591) 5.635 8.720 ( 4.416 4.416 1.048) 6.333 9.010 ( -0.573 -0.573 -4.537) 4.609 9.047 ( -0.741 -0.741 -2.826) 3.014======================= Grid point 119 (40/59) =======================q-point: (-0.25 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.847 ( -3.807 -1.943 -11.347) 12.125 1.952 ( -5.074 -6.061 -12.360) 14.672 2.319 ( 0.833 -3.490 1.742) 3.989 2.401 ( 1.565 -0.220 -2.284) 2.778 2.512 ( 0.087 2.595 5.935) 6.478 2.713 ( 2.188 2.319 4.319) 5.368 2.830 ( -1.747 0.981 3.878) 4.366 3.081 ( 4.981 1.794 3.702) 6.460 3.301 ( -2.151 -0.587 7.948) 8.255 3.344 ( -1.882 0.043 -6.220) 6.498 3.473 ( -0.233 -1.375 0.467) 1.470 3.872 ( 4.278 0.168 0.134) 4.283 4.197 ( -3.233 -5.336 1.050) 6.327 4.307 ( -10.392 -1.353 -3.424) 11.025 4.632 ( -1.703 0.355 1.505) 2.300 4.744 ( 1.428 0.920 0.832) 1.892 5.065 ( 2.379 -1.468 -3.701) 4.638 5.165 ( -3.522 -0.514 -5.736) 6.751 5.590 ( 3.876 -0.008 -2.955) 4.874 5.641 ( 1.494 1.922 -2.701) 3.636 5.801 ( 4.283 1.882 -5.708) 7.380 5.873 ( -0.194 0.522 -5.885) 5.911 6.076 ( 10.883 3.586 -0.520) 11.470 6.210 ( 1.468 1.450 -0.530) 2.130 6.255 ( 0.933 0.083 -4.142) 4.247 6.402 ( 3.848 5.046 2.734) 6.910 6.612 ( -0.700 2.335 -1.061) 2.658 6.760 ( -0.149 0.260 1.107) 1.146 6.818 ( 4.952 -0.385 1.309) 5.136 6.877 ( 1.249 2.688 1.318) 3.244 7.504 ( -7.876 -6.587 -2.115) 10.483 7.556 ( -5.154 -4.189 5.880) 8.871 7.691 ( -4.425 -0.656 3.007) 5.390 7.850 ( -4.304 0.760 1.063) 4.498 7.959 ( -5.098 -5.468 3.404) 8.214 8.032 ( -8.409 -5.109 5.143) 11.103 8.244 ( 3.519 -1.320 -0.759) 3.834 8.401 ( -0.212 3.476 1.419) 3.761 8.764 ( 5.576 1.874 0.812) 5.938 8.790 ( 3.644 2.974 0.533) 4.734 8.933 ( 1.772 -3.084 -1.694) 3.939 9.047 ( -2.314 2.561 0.185) 3.456======================= Grid point 120 (41/59) =======================q-point: (-0.12 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.637 ( -8.331 0.000 -16.539) 18.518 1.659 ( -9.501 0.000 -16.185) 18.767 2.309 ( -6.676 0.000 -0.079) 6.677 2.421 ( 4.369 -0.000 4.912) 6.574 2.618 ( 6.305 -0.000 5.843) 8.596 2.803 ( 2.032 -0.000 4.776) 5.190 2.861 ( -2.581 0.000 -1.342) 2.909 3.090 ( -7.150 0.000 -20.042) 21.279 3.100 ( 6.025 0.000 -3.436) 6.936 3.456 ( -0.743 -0.000 7.637) 7.673 3.504 ( -0.895 -0.000 4.738) 4.822 3.852 ( 3.994 0.000 -2.463) 4.692 4.175 ( -3.314 0.000 0.891) 3.432 4.261 ( -8.629 0.000 -0.816) 8.667 4.697 ( 3.382 -0.000 5.445) 6.410 4.774 ( -0.305 -0.000 2.171) 2.192 5.015 ( -1.334 0.000 -0.308) 1.369 5.080 ( -4.802 0.000 -4.364) 6.489 5.561 ( 5.206 -0.000 -0.797) 5.266 5.641 ( 1.516 -0.000 1.013) 1.823 5.743 ( 2.715 0.000 -3.917) 4.766 5.816 ( -1.191 0.000 -1.564) 1.966 6.082 ( 9.329 -0.000 -3.077) 9.824 6.165 ( 3.406 0.000 -2.919) 4.486 6.241 ( 0.381 0.000 -0.749) 0.840 6.466 ( 2.958 -0.000 1.440) 3.290 6.675 ( 1.534 -0.000 1.366) 2.054 6.736 ( 1.454 0.000 -2.122) 2.573 6.835 ( 4.596 -0.000 1.713) 4.905 6.934 ( 2.447 -0.000 2.929) 3.817 7.399 ( -9.373 0.000 -3.779) 10.107 7.605 ( -2.616 -0.000 2.919) 3.920 7.714 ( -5.406 0.000 1.250) 5.548 7.874 ( -6.699 0.000 -1.290) 6.822 7.949 ( -2.401 -0.000 2.826) 3.708 8.048 ( -9.983 -0.000 3.857) 10.702 8.208 ( 3.509 0.000 -2.715) 4.437 8.447 ( 0.128 -0.000 1.842) 1.846 8.773 ( 3.417 -0.000 -0.352) 3.435 8.859 ( 3.966 -0.000 -0.264) 3.975 8.879 ( 3.752 -0.000 2.561) 4.543 9.090 ( -1.010 -0.000 2.014) 2.253======================= Grid point 127 (42/59) =======================q-point: (-0.25 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( -4.005 -4.005 -18.512) 19.360 1.611 ( -7.408 -7.408 -18.634) 21.377 2.239 ( -5.769 -5.769 -2.666) 8.584 2.456 ( 1.886 1.886 3.826) 4.665 2.690 ( 3.590 3.590 9.241) 10.544 2.789 ( 1.815 1.815 1.055) 2.775 2.859 ( -1.291 -1.291 3.275) 3.750 3.027 ( -3.869 -3.869 -24.175) 24.786 3.158 ( 4.656 4.656 -5.337) 8.476 3.436 ( 0.245 0.245 8.752) 8.759 3.503 ( -2.459 -2.459 5.907) 6.855 3.897 ( 2.113 2.113 -4.257) 5.201 4.146 ( -2.606 -2.606 3.160) 4.854 4.185 ( -3.606 -3.606 0.730) 5.151 4.734 ( 0.905 0.905 9.843) 9.926 4.763 ( 0.768 0.768 -1.190) 1.611 5.014 ( -1.618 -1.618 -2.920) 3.710 5.030 ( -2.655 -2.655 -4.710) 6.024 5.618 ( 2.516 2.516 -0.047) 3.558 5.643 ( 0.898 0.898 0.903) 1.558 5.762 ( 1.479 1.479 -4.911) 5.338 5.805 ( -1.100 -1.100 -1.675) 2.285 6.119 ( 1.254 1.254 -8.914) 9.089 6.235 ( 1.869 1.869 0.171) 2.649 6.236 ( 0.869 0.869 0.819) 1.477 6.560 ( 6.546 6.546 4.686) 10.376 6.601 ( 6.563 6.563 -2.589) 9.636 6.774 ( 0.073 0.073 0.921) 0.927 6.888 ( 2.912 2.912 0.569) 4.158 6.940 ( 1.600 1.600 2.970) 3.734 7.326 ( -7.647 -7.647 -4.256) 11.621 7.617 ( -2.842 -2.842 8.228) 9.157 7.649 ( -3.690 -3.690 -0.405) 5.234 7.790 ( -1.236 -1.236 -2.687) 3.206 7.945 ( -3.174 -3.174 3.026) 5.413 7.961 ( -8.203 -8.203 3.327) 12.069 8.240 ( 0.470 0.470 -3.181) 3.250 8.453 ( 2.790 2.790 1.635) 4.271 8.811 ( 2.131 2.131 -0.649) 3.083 8.824 ( 1.470 1.470 0.204) 2.088 8.995 ( 0.936 0.936 2.625) 2.939 9.045 ( 0.277 0.277 2.624) 2.653======================= Grid point 128 (43/59) =======================q-point: (-0.12 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.215 ( -7.637 0.000 -22.177) 23.455 1.233 ( -9.507 0.000 -21.395) 23.412 2.054 ( -12.663 0.000 -18.700) 22.584 2.554 ( 1.578 -0.000 6.953) 7.130 2.603 ( -2.058 0.000 -18.192) 18.308 2.803 ( 5.473 -0.000 2.629) 6.072 2.866 ( -2.420 0.000 0.215) 2.429 2.913 ( 1.092 -0.000 7.002) 7.087 3.082 ( 3.033 0.000 -8.140) 8.687 3.540 ( 0.791 -0.000 3.221) 3.317 3.556 ( -0.924 -0.000 3.935) 4.042 3.821 ( 0.405 0.000 -5.618) 5.633 4.205 ( 0.039 -0.000 4.950) 4.950 4.214 ( -1.514 -0.000 4.757) 4.993 4.715 ( -0.699 0.000 -5.319) 5.365 4.882 ( 2.529 -0.000 6.584) 7.053 4.966 ( -4.045 0.000 -1.196) 4.218 4.984 ( -4.197 -0.000 3.256) 5.312 5.658 ( 5.311 -0.000 2.661) 5.941 5.698 ( 1.132 -0.000 4.560) 4.699 5.715 ( 0.422 0.000 -2.325) 2.363 5.794 ( -2.137 -0.000 1.750) 2.763 5.968 ( -3.440 0.000 -9.600) 10.198 6.248 ( 2.510 -0.000 0.262) 2.524 6.252 ( 1.642 -0.000 0.089) 1.644 6.621 ( 14.469 -0.000 0.495) 14.478 6.738 ( 4.080 -0.000 0.422) 4.102 6.769 ( 1.994 -0.000 3.061) 3.653 6.927 ( 5.045 -0.000 1.095) 5.163 6.997 ( 0.859 -0.000 2.374) 2.524 7.196 ( -10.051 0.000 -3.370) 10.601 7.572 ( -0.122 0.000 -4.455) 4.457 7.647 ( -1.637 0.000 -3.036) 3.449 7.721 ( -5.253 0.000 -6.980) 8.736 7.964 ( -2.555 -0.000 4.397) 5.085 7.990 ( -11.233 -0.000 10.488) 15.368 8.183 ( 1.151 0.000 -4.701) 4.839 8.502 ( 1.751 -0.000 2.380) 2.954 8.824 ( 2.889 -0.000 0.773) 2.991 8.852 ( -0.355 -0.000 0.725) 0.807 9.024 ( 4.948 -0.000 2.461) 5.527 9.097 ( -2.156 -0.000 1.803) 2.810======================= Grid point 136 (44/59) =======================q-point: (-0.12 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.788 ( 0.000 0.000 -25.499) 25.499 0.788 ( 0.000 0.000 -25.499) 25.499 1.436 ( 0.000 0.000 -42.883) 42.883 2.464 ( 0.000 0.000 -2.028) 2.028 2.683 ( -0.000 -0.000 8.293) 8.293 2.854 ( -0.000 -0.000 0.004) 0.004 2.854 ( -0.000 -0.000 0.004) 0.004 2.971 ( 0.000 0.000 -8.293) 8.293 3.011 ( -0.000 -0.000 2.653) 2.653 3.587 ( -0.000 -0.000 1.434) 1.434 3.587 ( -0.000 -0.000 1.434) 1.434 3.764 ( 0.000 0.000 -0.096) 0.096 4.278 ( -0.000 -0.000 3.550) 3.550 4.278 ( -0.000 -0.000 3.550) 3.550 4.589 ( 0.000 0.000 -9.368) 9.368 4.931 ( -0.000 -0.000 0.828) 0.828 4.931 ( -0.000 -0.000 0.828) 0.828 5.057 ( -0.000 -0.000 7.448) 7.448 5.682 ( 0.000 0.000 -1.134) 1.134 5.779 ( 0.000 0.000 -9.154) 9.154 5.797 ( -0.000 -0.000 2.155) 2.155 5.812 ( -0.000 -0.000 8.261) 8.261 5.812 ( -0.000 -0.000 8.261) 8.261 6.262 ( 0.000 0.000 -0.585) 0.585 6.262 ( 0.000 0.000 -0.585) 0.585 6.776 ( 0.000 0.000 -0.078) 0.078 6.776 ( 0.000 0.000 -0.078) 0.078 6.871 ( -0.000 -0.000 6.826) 6.826 7.007 ( 0.000 0.000 -4.101) 4.101 7.041 ( -0.000 -0.000 2.778) 2.778 7.041 ( -0.000 -0.000 2.778) 2.778 7.517 ( 0.000 0.000 -2.941) 2.941 7.534 ( 0.000 0.000 -10.456) 10.456 7.534 ( 0.000 0.000 -10.456) 10.456 7.998 ( -0.000 -0.000 2.498) 2.498 8.072 ( -0.000 -0.000 13.207) 13.207 8.117 ( 0.000 0.000 -4.961) 4.961 8.548 ( -0.000 -0.000 2.667) 2.667 8.867 ( -0.000 -0.000 1.347) 1.347 8.867 ( -0.000 -0.000 1.347) 1.347 9.077 ( 0.000 0.000 -1.951) 1.951 9.095 ( -0.000 -0.000 2.403) 2.403======================= Grid point 155 (45/59) =======================q-point: ( 0.25 -0.75 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.158 ( -2.161 -2.161 0.000) 3.056 2.158 ( 2.161 2.161 0.000) 3.056 2.499 ( -3.937 -3.937 -0.000) 5.567 2.499 ( 3.937 3.937 -0.000) 5.567 2.509 ( -2.873 -2.873 0.000) 4.063 2.509 ( 2.873 2.873 0.000) 4.063 2.720 ( -4.729 -4.729 0.000) 6.687 2.720 ( 4.729 4.729 0.000) 6.687 3.507 ( -0.954 -0.954 -0.000) 1.349 3.507 ( 0.954 0.954 -0.000) 1.349 3.633 ( -2.458 -2.458 0.000) 3.476 3.633 ( 2.458 2.458 0.000) 3.476 4.547 ( -2.600 -2.600 0.000) 3.677 4.547 ( 2.600 2.600 0.000) 3.677 4.894 ( -6.182 -6.182 -0.000) 8.742 4.894 ( 6.182 6.182 -0.000) 8.742 4.930 ( -1.569 -1.569 0.000) 2.219 4.930 ( 1.569 1.569 0.000) 2.219 5.360 ( -1.173 -1.173 0.000) 1.658 5.360 ( 1.173 1.173 0.000) 1.658 5.807 ( -5.812 -5.812 -0.000) 8.219 5.807 ( 5.812 5.812 0.000) 8.219 5.808 ( -0.922 -0.922 -0.000) 1.304 5.808 ( 0.922 0.922 0.000) 1.304 6.280 ( -1.301 -1.301 0.000) 1.840 6.280 ( 1.301 1.301 0.000) 1.840 6.688 ( -0.107 -0.107 0.000) 0.152 6.688 ( 0.107 0.107 0.000) 0.152 6.788 ( -1.732 -1.732 0.000) 2.450 6.788 ( 1.732 1.732 0.000) 2.450 7.823 ( -0.464 -0.464 0.000) 0.656 7.823 ( 0.464 0.464 -0.000) 0.656 7.879 ( -1.035 -1.035 0.000) 1.464 7.879 ( 1.035 1.035 0.000) 1.464 8.354 ( -1.862 -1.862 0.000) 2.633 8.354 ( 1.862 1.862 0.000) 2.633 8.435 ( -2.162 -2.162 0.000) 3.057 8.435 ( 2.162 2.162 0.000) 3.057 8.499 ( -1.764 -1.764 0.000) 2.495 8.499 ( 1.764 1.764 0.000) 2.495 8.888 ( -0.746 -0.746 0.000) 1.055 8.888 ( 0.746 0.746 0.000) 1.055======================= Grid point 162 (46/59) =======================q-point: (-0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.496 ( 20.860 -0.000 -0.000) 20.860 1.565 ( 23.232 -0.000 -0.000) 23.232 2.364 ( -1.756 0.000 0.000) 1.756 2.582 ( -5.809 0.000 0.000) 5.809 2.602 ( 6.473 -0.000 -0.000) 6.473 2.796 ( -1.101 0.000 0.000) 1.101 2.804 ( -4.275 0.000 0.000) 4.275 2.890 ( -3.837 0.000 0.000) 3.837 2.948 ( 18.400 -0.000 -0.000) 18.400 3.238 ( -3.667 0.000 0.000) 3.667 3.478 ( -2.915 0.000 0.000) 2.915 3.736 ( -3.114 0.000 0.000) 3.114 4.180 ( -6.593 0.000 0.000) 6.593 4.458 ( 8.718 -0.000 -0.000) 8.718 4.794 ( -1.777 0.000 0.000) 1.777 4.863 ( 7.929 -0.000 -0.000) 7.929 5.009 ( -13.028 0.000 0.000) 13.028 5.312 ( 4.248 -0.000 -0.000) 4.248 5.593 ( 3.719 -0.000 -0.000) 3.719 5.867 ( -0.300 0.000 0.000) 0.300 5.955 ( 7.853 -0.000 -0.000) 7.853 5.960 ( 2.811 -0.000 -0.000) 2.811 6.018 ( 1.810 -0.000 -0.000) 1.810 6.206 ( -1.924 0.000 0.000) 1.924 6.303 ( 3.982 -0.000 -0.000) 3.982 6.322 ( 3.990 -0.000 -0.000) 3.990 6.538 ( -2.359 0.000 0.000) 2.359 6.683 ( -0.740 0.000 0.000) 0.740 6.752 ( -6.901 0.000 0.000) 6.901 6.898 ( -1.134 0.000 0.000) 1.134 7.521 ( 2.504 -0.000 -0.000) 2.504 7.529 ( 4.349 -0.000 -0.000) 4.349 7.771 ( -1.478 0.000 0.000) 1.478 7.882 ( 0.836 -0.000 -0.000) 0.836 7.927 ( -6.994 0.000 0.000) 6.994 7.973 ( -0.070 0.000 0.000) 0.070 8.201 ( -11.893 0.000 0.000) 11.893 8.232 ( 12.646 -0.000 -0.000) 12.646 8.581 ( -7.557 0.000 0.000) 7.557 8.778 ( 0.538 -0.000 -0.000) 0.538 9.076 ( -1.580 0.000 0.000) 1.580 9.245 ( -3.018 0.000 0.000) 3.018======================= Grid point 170 (47/59) =======================q-point: (-0.38 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.852 ( 15.879 -8.384 -0.000) 17.957 1.921 ( 18.831 -4.592 -0.000) 19.382 2.318 ( -3.181 1.996 0.000) 3.755 2.463 ( -6.578 4.257 0.000) 7.835 2.621 ( -1.056 -0.355 0.000) 1.114 2.713 ( -4.663 1.984 0.000) 5.067 2.787 ( -1.172 -0.567 0.000) 1.302 2.819 ( -3.880 0.273 0.000) 3.890 3.143 ( 1.795 -1.813 -0.000) 2.551 3.179 ( -2.129 1.362 0.000) 2.527 3.556 ( 10.873 -0.424 -0.000) 10.881 3.714 ( -0.420 -0.148 0.000) 0.445 4.126 ( -3.123 -5.666 -0.000) 6.470 4.553 ( -0.596 2.667 0.000) 2.733 4.681 ( -6.424 -0.333 0.000) 6.433 4.845 ( -5.618 2.018 0.000) 5.969 5.035 ( 10.798 -2.888 -0.000) 11.177 5.331 ( 0.238 2.596 0.000) 2.607 5.664 ( 4.662 -1.169 -0.000) 4.806 5.844 ( -1.611 1.657 0.000) 2.311 5.989 ( 6.990 5.079 -0.000) 8.640 6.016 ( 2.971 1.106 -0.000) 3.171 6.065 ( 2.522 1.470 -0.000) 2.919 6.124 ( 0.815 7.745 0.000) 7.788 6.403 ( 5.814 -3.637 -0.000) 6.858 6.415 ( 3.569 -1.244 -0.000) 3.780 6.537 ( -0.133 -1.284 -0.000) 1.291 6.661 ( -2.017 1.835 0.000) 2.727 6.681 ( -1.321 -3.100 -0.000) 3.369 6.879 ( -1.366 0.701 0.000) 1.536 7.528 ( -0.665 -1.435 -0.000) 1.582 7.616 ( 0.215 -3.207 -0.000) 3.215 7.709 ( -5.858 -0.077 0.000) 5.858 7.793 ( -6.959 1.343 0.000) 7.087 7.871 ( -6.749 -6.430 0.000) 9.322 7.955 ( -8.215 -4.115 0.000) 9.188 8.131 ( 3.201 -0.562 -0.000) 3.250 8.374 ( -0.557 2.093 0.000) 2.166 8.540 ( 8.098 -0.088 -0.000) 8.099 8.768 ( 0.876 3.253 0.000) 3.369 9.061 ( -1.510 -1.846 -0.000) 2.385 9.182 ( -3.952 1.292 0.000) 4.157======================= Grid point 171 (48/59) =======================q-point: (-0.25 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.806 ( 16.212 -0.000 2.605) 16.420 1.906 ( 17.683 -0.000 2.422) 17.848 2.346 ( -2.501 0.000 0.801) 2.626 2.453 ( -4.688 0.000 -4.121) 6.242 2.633 ( -2.956 0.000 -0.329) 2.975 2.723 ( -1.927 0.000 0.470) 1.984 2.735 ( -5.793 0.000 -3.474) 6.755 2.868 ( -0.396 -0.000 4.882) 4.898 3.152 ( -3.715 -0.000 3.862) 5.358 3.258 ( 2.610 -0.000 6.839) 7.320 3.513 ( 9.150 0.000 -4.314) 10.116 3.737 ( 2.354 -0.000 3.077) 3.874 4.096 ( -4.505 0.000 1.408) 4.720 4.558 ( 2.067 0.000 -1.902) 2.809 4.700 ( -11.129 0.000 2.296) 11.363 4.822 ( -2.902 0.000 -4.898) 5.694 5.022 ( 8.178 -0.000 1.031) 8.243 5.329 ( 0.550 0.000 -2.658) 2.714 5.631 ( 4.333 0.000 -2.948) 5.241 5.813 ( -0.322 0.000 -5.313) 5.323 5.945 ( 4.115 0.000 -7.926) 8.930 6.014 ( 4.326 0.000 -2.292) 4.895 6.066 ( 4.896 0.000 -3.183) 5.839 6.201 ( 1.804 -0.000 0.331) 1.834 6.338 ( 6.615 0.000 -4.738) 8.137 6.382 ( -0.587 -0.000 0.542) 0.799 6.572 ( 0.928 -0.000 4.587) 4.680 6.657 ( -2.075 -0.000 1.482) 2.550 6.698 ( 0.410 -0.000 1.207) 1.275 6.895 ( -0.474 -0.000 0.985) 1.093 7.534 ( -1.967 0.000 -2.576) 3.241 7.559 ( -1.020 -0.000 2.072) 2.309 7.726 ( -4.881 0.000 0.201) 4.886 7.809 ( -4.986 -0.000 2.654) 5.649 7.880 ( -9.427 -0.000 6.308) 11.342 7.950 ( -8.076 -0.000 3.297) 8.723 8.149 ( 2.228 -0.000 2.389) 3.267 8.397 ( 1.679 -0.000 1.232) 2.083 8.552 ( 7.486 -0.000 1.668) 7.669 8.789 ( 1.330 -0.000 -0.400) 1.389 9.028 ( -2.223 0.000 -2.458) 3.314 9.170 ( -3.473 0.000 -2.839) 4.485======================= Grid point 177 (49/59) =======================q-point: ( 0.50 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 87Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.165 ( 6.573 -5.033 -0.000) 8.279 2.165 ( -5.033 6.573 0.000) 8.279 2.241 ( 11.123 -6.025 -0.000) 12.650 2.241 ( -6.025 11.123 0.000) 12.650 2.631 ( -0.436 -1.459 0.000) 1.523 2.631 ( -1.459 -0.436 0.000) 1.523 2.786 ( -1.354 -1.370 0.000) 1.927 2.786 ( -1.370 -1.354 0.000) 1.927 3.151 ( -2.206 -2.208 0.000) 3.121 3.151 ( -2.208 -2.206 0.000) 3.121 3.681 ( 3.891 3.256 0.000) 5.074 3.681 ( 3.256 3.891 0.000) 5.074 4.309 ( 4.711 -14.005 -0.000) 14.776 4.309 ( -14.005 4.711 0.000) 14.776 4.741 ( 3.171 -3.615 -0.000) 4.809 4.741 ( -3.615 3.171 0.000) 4.809 5.231 ( 6.268 -0.829 -0.000) 6.322 5.231 ( -0.829 6.268 0.000) 6.322 5.764 ( 3.230 -1.168 0.000) 3.435 5.764 ( -1.168 3.230 0.000) 3.435 6.019 ( 6.823 4.983 -0.000) 8.449 6.019 ( 4.983 6.823 0.000) 8.449 6.063 ( 3.133 3.113 0.000) 4.416 6.063 ( 3.113 3.133 0.000) 4.416 6.474 ( 0.781 -2.412 -0.000) 2.536 6.474 ( -2.412 0.781 0.000) 2.536 6.569 ( 3.795 -1.517 -0.000) 4.087 6.569 ( -1.517 3.795 0.000) 4.087 6.801 ( 2.296 -4.246 -0.000) 4.827 6.801 ( -4.246 2.296 0.000) 4.827 7.571 ( -2.026 -4.734 0.000) 5.150 7.571 ( -4.734 -2.026 0.000) 5.150 7.702 ( -1.844 -2.687 0.000) 3.259 7.702 ( -2.687 -1.844 0.000) 3.259 7.895 ( -6.994 -9.817 -0.000) 12.054 7.895 ( -9.817 -6.994 0.000) 12.054 8.249 ( 6.090 -2.931 -0.000) 6.759 8.249 ( -2.931 6.090 0.000) 6.759 8.692 ( 8.186 0.396 -0.000) 8.195 8.692 ( 0.396 8.186 0.000) 8.195 9.101 ( 0.299 -3.810 -0.000) 3.821 9.101 ( -3.810 0.299 0.000) 3.821======================= Grid point 179 (50/59) =======================q-point: (-0.38 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.048 ( 8.695 -4.334 -2.622) 10.063 2.144 ( 10.404 -2.347 -1.548) 10.777 2.296 ( -1.844 1.865 0.809) 2.745 2.371 ( -3.468 4.015 1.893) 5.633 2.590 ( -1.476 -1.117 -3.853) 4.275 2.650 ( -3.611 1.825 0.338) 4.060 2.703 ( -1.235 -0.616 -1.555) 2.079 2.860 ( -0.481 -0.027 7.193) 7.209 3.078 ( -6.158 -2.830 2.123) 7.101 3.248 ( -2.530 -0.820 9.502) 9.867 3.631 ( 7.167 3.283 -7.087) 10.601 3.810 ( 5.546 2.214 3.862) 7.112 4.127 ( 1.524 -9.862 1.682) 10.119 4.385 ( -14.385 4.334 -1.071) 15.062 4.683 ( 1.117 -2.888 -0.782) 3.194 4.764 ( -2.681 1.581 -2.090) 3.749 5.173 ( 7.682 -2.136 -2.019) 8.225 5.298 ( -2.091 2.607 -2.443) 4.140 5.705 ( 3.927 -1.264 -3.228) 5.238 5.782 ( -1.446 2.112 -4.057) 4.797 6.005 ( 4.825 1.392 -7.047) 8.653 6.056 ( 2.737 2.900 -3.541) 5.333 6.106 ( 8.127 6.013 -1.381) 10.203 6.196 ( 2.836 4.684 1.722) 5.741 6.377 ( -0.890 -2.334 -2.760) 3.723 6.426 ( 0.684 0.211 -5.796) 5.840 6.572 ( 2.306 -1.519 3.205) 4.230 6.672 ( 0.490 3.297 3.384) 4.750 6.748 ( 5.671 -3.130 2.423) 6.916 6.867 ( -1.393 3.105 1.137) 3.588 7.473 ( -5.399 -2.858 -2.715) 6.685 7.568 ( -3.781 -3.038 0.385) 4.865 7.631 ( -6.436 -1.737 -0.284) 6.672 7.750 ( -4.215 -1.237 4.829) 6.529 7.800 ( -7.245 -7.102 6.049) 11.812 7.843 ( -9.256 -4.006 4.432) 11.016 8.229 ( 5.893 -0.718 0.951) 6.012 8.345 ( -1.729 3.969 1.777) 4.680 8.706 ( 9.439 0.698 1.290) 9.552 8.787 ( 1.661 3.625 0.317) 4.000 9.023 ( -0.651 -3.161 -2.525) 4.097 9.098 ( -4.636 1.161 -2.130) 5.232======================= Grid point 180 (51/59) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.960 ( 4.470 0.000 -5.592) 7.159 2.074 ( 2.138 0.000 -7.834) 8.121 2.265 ( 1.101 0.000 -0.426) 1.180 2.446 ( 3.964 -0.000 0.364) 3.981 2.499 ( -6.956 0.000 -3.506) 7.790 2.666 ( 0.722 -0.000 2.489) 2.591 2.765 ( -2.928 -0.000 5.905) 6.591 2.983 ( 2.388 -0.000 8.648) 8.971 3.147 ( -6.049 -0.000 9.307) 11.100 3.362 ( -2.621 -0.000 4.861) 5.523 3.545 ( 7.837 0.000 -7.867) 11.104 3.856 ( 6.026 -0.000 1.338) 6.173 4.106 ( -1.776 -0.000 4.400) 4.745 4.367 ( -13.024 0.000 -4.726) 13.855 4.647 ( -4.406 0.000 -1.752) 4.742 4.745 ( 1.630 0.000 -0.781) 1.807 5.114 ( 5.616 0.000 -3.817) 6.791 5.251 ( -2.614 0.000 -5.489) 6.080 5.642 ( 4.071 0.000 -3.897) 5.635 5.724 ( 0.179 0.000 -5.479) 5.482 5.906 ( 4.863 0.000 -6.859) 8.408 5.988 ( 0.402 0.000 -8.075) 8.085 6.116 ( 10.052 -0.000 -1.912) 10.232 6.230 ( 0.507 -0.000 0.204) 0.546 6.338 ( 5.063 0.000 -5.967) 7.826 6.391 ( 0.634 -0.000 2.814) 2.885 6.611 ( 0.203 -0.000 3.135) 3.142 6.740 ( 1.386 -0.000 1.996) 2.430 6.778 ( 6.335 -0.000 3.964) 7.473 6.898 ( 0.250 0.000 -0.472) 0.534 7.427 ( -8.411 0.000 0.738) 8.443 7.515 ( -5.969 0.000 -1.288) 6.106 7.647 ( -5.885 -0.000 2.172) 6.273 7.819 ( -5.889 -0.000 6.025) 8.425 7.842 ( -5.142 -0.000 4.346) 6.733 7.894 ( -8.510 -0.000 6.647) 10.798 8.237 ( 4.633 -0.000 0.518) 4.662 8.406 ( -0.098 -0.000 1.949) 1.951 8.749 ( 9.521 -0.000 2.984) 9.977 8.812 ( 2.991 -0.000 -0.223) 2.999 8.948 ( -1.810 0.000 -3.764) 4.177 9.077 ( -3.875 0.000 -1.691) 4.228======================= Grid point 187 (52/59) =======================q-point: (-0.38 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.997 ( 0.898 0.898 -10.681) 10.756 2.081 ( -2.296 -2.296 -12.054) 12.484 2.300 ( -4.205 -4.205 -2.533) 6.463 2.406 ( 2.864 2.864 7.561) 8.578 2.514 ( 1.968 1.968 -6.427) 7.004 2.667 ( 1.172 1.172 5.260) 5.515 2.732 ( -1.429 -1.429 5.085) 5.471 3.008 ( 1.381 1.381 11.263) 11.431 3.094 ( -3.333 -3.333 10.542) 11.548 3.332 ( -1.694 -1.694 4.650) 5.230 3.614 ( 5.319 5.319 -9.184) 11.871 3.916 ( 3.343 3.343 1.634) 5.003 4.126 ( -6.065 -6.065 -0.527) 8.593 4.215 ( -4.198 -4.198 -0.309) 5.945 4.610 ( -1.871 -1.871 -3.435) 4.336 4.761 ( 1.199 1.199 0.786) 1.869 5.178 ( 1.113 1.113 -6.020) 6.222 5.211 ( -0.958 -0.958 -5.420) 5.587 5.691 ( 1.394 1.394 -4.063) 4.516 5.707 ( 0.561 0.561 -4.189) 4.263 5.949 ( 2.087 2.087 -7.297) 7.872 5.986 ( 0.444 0.444 -8.897) 8.919 6.201 ( 3.861 3.861 -0.139) 5.462 6.217 ( 0.670 0.670 -0.666) 1.158 6.371 ( 3.376 3.376 -5.046) 6.947 6.415 ( 3.472 3.472 4.726) 6.815 6.641 ( 2.920 2.920 0.214) 4.134 6.729 ( 0.754 0.754 2.523) 2.739 6.861 ( 2.767 2.767 2.040) 4.414 6.879 ( 1.772 1.772 1.119) 2.745 7.346 ( -7.281 -7.281 1.341) 10.383 7.476 ( -6.142 -6.142 -2.913) 9.162 7.581 ( -2.601 -2.601 3.900) 5.360 7.761 ( -2.758 -2.758 3.929) 5.537 7.813 ( -3.770 -3.770 6.320) 8.269 7.833 ( -5.033 -5.033 6.718) 9.787 8.281 ( 0.926 0.926 -0.226) 1.330 8.403 ( 3.056 3.056 2.714) 5.104 8.816 ( 3.254 3.254 1.090) 4.729 8.838 ( 3.431 3.431 0.303) 4.861 8.982 ( -1.382 -1.382 -2.277) 3.001 9.000 ( -2.368 -2.368 -1.221) 3.565======================= Grid point 188 (53/59) =======================q-point: (-0.25 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.803 ( -1.820 0.000 -16.095) 16.198 1.820 ( -3.857 0.000 -17.637) 18.053 2.226 ( -5.845 0.000 -1.762) 6.105 2.457 ( 3.349 0.000 -1.855) 3.829 2.572 ( 3.564 -0.000 9.577) 10.219 2.756 ( 1.220 -0.000 4.832) 4.984 2.790 ( -2.886 -0.000 4.043) 4.967 3.183 ( 5.878 -0.000 6.807) 8.994 3.267 ( -1.809 -0.000 13.083) 13.207 3.309 ( -2.753 0.000 -6.523) 7.080 3.473 ( 0.747 0.000 -11.301) 11.326 3.952 ( 5.992 -0.000 -0.258) 5.998 4.084 ( -5.213 0.000 1.872) 5.539 4.158 ( -7.786 0.000 -2.070) 8.057 4.612 ( -0.911 -0.000 5.480) 5.555 4.781 ( 1.845 -0.000 0.153) 1.851 5.078 ( 1.019 0.000 -6.598) 6.676 5.108 ( -2.872 0.000 -7.128) 7.685 5.646 ( 2.936 0.000 -2.326) 3.746 5.668 ( 0.256 0.000 -2.386) 2.400 5.859 ( -1.088 0.000 -6.786) 6.873 5.860 ( 2.042 0.000 -6.558) 6.868 6.217 ( 3.062 -0.000 0.442) 3.093 6.233 ( 0.068 -0.000 0.512) 0.517 6.301 ( 2.852 0.000 -9.219) 9.650 6.520 ( 7.321 -0.000 5.124) 8.936 6.686 ( 5.261 -0.000 1.666) 5.519 6.762 ( -0.207 -0.000 0.200) 0.288 6.894 ( 4.858 -0.000 0.776) 4.920 6.926 ( 1.841 -0.000 2.172) 2.847 7.302 ( -10.007 0.000 -0.999) 10.057 7.442 ( -4.777 -0.000 7.234) 8.669 7.605 ( -5.009 -0.000 2.117) 5.438 7.806 ( -1.976 -0.000 2.219) 2.971 7.849 ( -4.464 -0.000 3.117) 5.445 7.866 ( -5.393 -0.000 3.811) 6.604 8.275 ( 1.359 0.000 -1.323) 1.897 8.461 ( 3.126 -0.000 1.413) 3.430 8.833 ( 3.439 0.000 -1.272) 3.667 8.876 ( -0.734 0.000 -2.871) 2.963 8.929 ( 5.096 -0.000 3.607) 6.243 9.016 ( -4.273 -0.000 2.297) 4.852======================= Grid point 196 (54/59) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.493 ( 0.000 0.000 -21.368) 21.368 1.493 ( 0.000 0.000 -21.368) 21.368 2.134 ( 0.000 0.000 -4.877) 4.877 2.487 ( -0.000 -0.000 3.119) 3.119 2.766 ( -0.000 -0.000 11.039) 11.039 2.819 ( -0.000 -0.000 2.719) 2.719 2.819 ( -0.000 -0.000 2.719) 2.719 2.964 ( 0.000 0.000 -27.808) 27.808 3.261 ( 0.000 0.000 -11.093) 11.093 3.439 ( -0.000 -0.000 10.049) 10.049 3.439 ( -0.000 -0.000 10.049) 10.049 3.948 ( 0.000 0.000 -8.574) 8.574 4.111 ( -0.000 -0.000 5.939) 5.939 4.111 ( -0.000 -0.000 5.939) 5.939 4.748 ( -0.000 -0.000 11.481) 11.481 4.777 ( 0.000 0.000 -2.827) 2.827 4.986 ( 0.000 0.000 -5.354) 5.354 4.986 ( 0.000 0.000 -5.354) 5.354 5.662 ( -0.000 -0.000 1.206) 1.206 5.662 ( -0.000 -0.000 1.206) 1.206 5.778 ( 0.000 0.000 -2.405) 2.405 5.782 ( 0.000 0.000 -5.511) 5.511 6.132 ( 0.000 0.000 -13.503) 13.503 6.250 ( -0.000 -0.000 1.123) 1.123 6.250 ( -0.000 -0.000 1.123) 1.123 6.669 ( -0.000 -0.000 6.508) 6.508 6.770 ( -0.000 -0.000 0.555) 0.555 6.770 ( -0.000 -0.000 0.555) 0.555 6.972 ( -0.000 -0.000 2.063) 2.063 6.972 ( -0.000 -0.000 2.063) 2.063 7.153 ( 0.000 0.000 -4.743) 4.743 7.574 ( 0.000 0.000 -0.298) 0.298 7.596 ( -0.000 -0.000 16.064) 16.064 7.781 ( 0.000 0.000 -4.400) 4.400 7.781 ( 0.000 0.000 -4.400) 4.400 7.894 ( -0.000 -0.000 4.412) 4.412 8.250 ( 0.000 0.000 -3.135) 3.135 8.507 ( -0.000 -0.000 0.885) 0.885 8.845 ( 0.000 0.000 -0.660) 0.660 8.845 ( 0.000 0.000 -0.660) 0.660 9.008 ( -0.000 -0.000 3.034) 3.034 9.043 ( -0.000 -0.000 4.045) 4.045======================= Grid point 240 (55/59) =======================q-point: (-0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.019 ( 13.725 -0.000 -0.000) 13.725 2.138 ( 13.707 -0.000 -0.000) 13.707 2.304 ( -1.679 0.000 0.000) 1.679 2.409 ( -5.161 0.000 0.000) 5.161 2.598 ( -1.211 0.000 0.000) 1.211 2.654 ( -4.588 0.000 0.000) 4.588 2.741 ( -2.211 0.000 0.000) 2.211 2.798 ( -1.088 0.000 0.000) 1.088 3.064 ( -6.087 0.000 0.000) 6.087 3.126 ( -5.980 0.000 0.000) 5.980 3.737 ( 4.631 -0.000 -0.000) 4.631 3.794 ( 14.845 -0.000 -0.000) 14.845 4.018 ( -3.235 0.000 0.000) 3.235 4.441 ( -16.251 0.000 0.000) 16.251 4.653 ( 4.072 -0.000 -0.000) 4.072 4.798 ( -4.171 0.000 0.000) 4.171 5.167 ( 9.292 -0.000 -0.000) 9.292 5.341 ( -1.511 0.000 0.000) 1.511 5.714 ( 3.667 -0.000 -0.000) 3.667 5.828 ( -2.394 0.000 0.000) 2.394 6.084 ( 4.674 -0.000 -0.000) 4.674 6.119 ( 5.140 -0.000 -0.000) 5.140 6.151 ( 5.438 -0.000 -0.000) 5.438 6.245 ( 4.081 -0.000 -0.000) 4.081 6.358 ( -2.211 0.000 0.000) 2.211 6.490 ( -5.582 0.000 0.000) 5.582 6.517 ( 7.958 -0.000 -0.000) 7.958 6.663 ( 7.760 -0.000 -0.000) 7.760 6.704 ( 0.897 -0.000 -0.000) 0.897 6.883 ( 0.149 -0.000 -0.000) 0.149 7.506 ( -4.119 0.000 0.000) 4.119 7.541 ( -3.697 0.000 0.000) 3.697 7.617 ( -6.146 0.000 0.000) 6.146 7.671 ( -11.316 0.000 0.000) 11.316 7.689 ( -5.962 0.000 0.000) 5.962 7.786 ( -8.399 0.000 0.000) 8.399 8.217 ( 6.796 -0.000 -0.000) 6.796 8.362 ( -2.034 0.000 0.000) 2.034 8.702 ( 10.723 -0.000 -0.000) 10.723 8.812 ( 1.653 -0.000 -0.000) 1.653 9.016 ( -1.735 0.000 0.000) 1.735 9.124 ( -5.163 0.000 0.000) 5.163======================= Grid point 247 (56/59) =======================q-point: ( 0.50 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.215 ( 4.027 0.840 0.000) 4.114 2.215 ( 0.840 4.027 0.000) 4.114 2.310 ( 3.030 -0.296 0.000) 3.045 2.310 ( -0.296 3.030 0.000) 3.045 2.600 ( -0.530 -1.637 0.000) 1.721 2.600 ( -1.637 -0.530 0.000) 1.721 2.756 ( 0.119 -0.354 0.000) 0.373 2.756 ( -0.354 0.119 0.000) 0.373 3.042 ( -4.380 -4.603 0.000) 6.354 3.042 ( -4.603 -4.380 0.000) 6.354 3.824 ( 6.259 5.060 0.000) 8.048 3.824 ( 5.060 6.259 0.000) 8.048 4.171 ( 2.471 -12.122 -0.000) 12.372 4.171 ( -12.122 2.471 0.000) 12.372 4.726 ( 0.351 -1.566 0.000) 1.605 4.726 ( -1.566 0.351 0.000) 1.605 5.286 ( 3.716 -1.264 -0.000) 3.925 5.286 ( -1.264 3.716 0.000) 3.925 5.776 ( 1.522 -1.785 -0.000) 2.346 5.776 ( -1.785 1.522 0.000) 2.346 6.140 ( 3.782 3.307 0.000) 5.024 6.140 ( 3.307 3.782 0.000) 5.024 6.217 ( 5.358 2.911 0.000) 6.097 6.217 ( 2.911 5.358 0.000) 6.097 6.401 ( -2.288 -3.851 0.000) 4.480 6.401 ( -3.851 -2.288 0.000) 4.480 6.641 ( 5.399 1.622 0.000) 5.638 6.641 ( 1.622 5.399 0.000) 5.638 6.829 ( 6.661 -1.825 -0.000) 6.907 6.829 ( -1.825 6.661 0.000) 6.907 7.473 ( -2.475 -3.684 0.000) 4.439 7.473 ( -3.684 -2.475 0.000) 4.439 7.575 ( -6.800 -7.415 0.000) 10.061 7.575 ( -7.415 -6.800 0.000) 10.061 7.689 ( -0.925 -5.306 -0.000) 5.386 7.689 ( -5.306 -0.925 0.000) 5.386 8.310 ( 2.872 1.176 0.000) 3.103 8.310 ( 1.176 2.872 0.000) 3.103 8.808 ( 4.045 2.627 0.000) 4.823 8.808 ( 2.627 4.045 0.000) 4.823 9.040 ( 0.118 -4.619 -0.000) 4.621 9.040 ( -4.619 0.118 0.000) 4.621======================= Grid point 249 (57/59) =======================q-point: (-0.38 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.139 ( 6.500 0.000 -6.237) 9.008 2.226 ( 1.787 0.000 -7.707) 7.912 2.296 ( -0.366 0.000 -2.424) 2.452 2.347 ( -2.974 -0.000 4.168) 5.120 2.588 ( 2.725 -0.000 -0.113) 2.727 2.626 ( -1.898 -0.000 3.939) 4.373 2.700 ( 1.512 0.000 -5.301) 5.512 2.857 ( -0.298 -0.000 8.915) 8.920 2.933 ( -7.713 -0.000 4.111) 8.740 3.188 ( -3.157 -0.000 11.849) 12.262 3.790 ( 9.184 0.000 -6.486) 11.243 3.945 ( 5.509 -0.000 -0.815) 5.569 4.026 ( -1.089 -0.000 2.705) 2.916 4.208 ( -12.527 0.000 -0.327) 12.531 4.661 ( -0.872 0.000 -4.400) 4.485 4.753 ( -0.211 -0.000 1.154) 1.174 5.247 ( 3.975 0.000 -3.303) 5.168 5.289 ( -1.617 0.000 -3.640) 3.983 5.740 ( 2.183 0.000 -2.303) 3.173 5.771 ( -1.752 0.000 -2.590) 3.127 6.077 ( 3.250 0.000 -7.498) 8.172 6.129 ( 2.855 0.000 -7.583) 8.103 6.239 ( 1.267 0.000 -0.498) 1.361 6.250 ( 0.633 0.000 -3.796) 3.848 6.354 ( 1.633 -0.000 4.799) 5.069 6.434 ( -0.228 -0.000 1.634) 1.650 6.645 ( 8.107 -0.000 0.628) 8.131 6.724 ( 0.248 -0.000 1.539) 1.558 6.827 ( 7.766 -0.000 2.612) 8.193 6.896 ( 0.373 -0.000 0.843) 0.922 7.341 ( -9.255 0.000 -7.429) 11.868 7.445 ( -4.456 0.000 -0.900) 4.546 7.518 ( -7.294 0.000 1.968) 7.555 7.631 ( -4.313 -0.000 8.487) 9.520 7.695 ( -1.875 -0.000 5.551) 5.859 7.719 ( -4.413 -0.000 3.949) 5.922 8.294 ( 2.716 -0.000 -0.837) 2.842 8.380 ( 1.662 -0.000 3.469) 3.847 8.829 ( 4.657 -0.000 0.591) 4.694 8.856 ( 3.891 -0.000 1.337) 4.114 8.978 ( -0.786 0.000 -2.531) 2.651 9.028 ( -5.448 0.000 -1.688) 5.704======================= Grid point 257 (58/59) =======================q-point: (-0.38 -0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.040 ( 0.000 0.000 -14.965) 14.965 2.040 ( 0.000 0.000 -14.965) 14.965 2.198 ( 0.000 0.000 -1.701) 1.701 2.461 ( -0.000 -0.000 8.513) 8.513 2.568 ( 0.000 0.000 -8.659) 8.659 2.688 ( -0.000 -0.000 5.566) 5.566 2.688 ( -0.000 -0.000 5.566) 5.566 3.035 ( -0.000 -0.000 14.027) 14.027 3.035 ( -0.000 -0.000 14.027) 14.027 3.299 ( -0.000 -0.000 4.310) 4.310 3.730 ( 0.000 0.000 -13.965) 13.965 4.003 ( -0.000 -0.000 1.633) 1.633 4.003 ( -0.000 -0.000 1.633) 1.633 4.113 ( 0.000 0.000 -1.483) 1.483 4.580 ( 0.000 0.000 -2.762) 2.762 4.783 ( -0.000 -0.000 1.595) 1.595 5.195 ( 0.000 0.000 -6.755) 6.755 5.195 ( 0.000 0.000 -6.755) 6.755 5.713 ( 0.000 0.000 -3.384) 3.384 5.713 ( 0.000 0.000 -3.384) 3.384 5.986 ( 0.000 0.000 -7.737) 7.737 5.986 ( 0.000 0.000 -10.807) 10.807 6.226 ( 0.000 0.000 -0.372) 0.372 6.226 ( 0.000 0.000 -0.372) 0.372 6.451 ( 0.000 0.000 -4.060) 4.060 6.472 ( -0.000 -0.000 6.944) 6.944 6.744 ( -0.000 -0.000 1.221) 1.221 6.744 ( -0.000 -0.000 1.221) 1.221 6.917 ( -0.000 -0.000 1.482) 1.482 6.917 ( -0.000 -0.000 1.482) 1.482 7.182 ( 0.000 0.000 -0.142) 0.142 7.367 ( 0.000 0.000 -1.507) 1.507 7.521 ( -0.000 -0.000 3.604) 3.604 7.723 ( -0.000 -0.000 7.424) 7.424 7.757 ( -0.000 -0.000 4.760) 4.760 7.757 ( -0.000 -0.000 4.760) 4.760 8.298 ( 0.000 0.000 -0.684) 0.684 8.455 ( -0.000 -0.000 3.158) 3.158 8.902 ( -0.000 -0.000 3.721) 3.721 8.923 ( 0.000 0.000 -3.739) 3.739 8.923 ( 0.000 0.000 -3.739) 3.739 8.927 ( -0.000 -0.000 2.361) 2.361======================= Grid point 318 (59/59) =======================q-point: (-0.50 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.278 ( 0.000 0.000 -4.014) 4.014 2.278 ( -0.000 -0.000 4.014) 4.014 2.310 ( -0.000 -0.000 0.000) 0.000 2.310 ( -0.000 -0.000 0.000) 0.000 2.579 ( -0.000 -0.000 0.000) 0.000 2.579 ( -0.000 -0.000 0.000) 0.000 2.774 ( -0.000 -0.000 0.000) 0.000 2.774 ( -0.000 -0.000 0.000) 0.000 2.948 ( 0.000 0.000 -15.096) 15.096 2.948 ( -0.000 -0.000 15.096) 15.096 3.982 ( -0.000 -0.000 0.000) 0.000 3.982 ( -0.000 -0.000 0.000) 0.000 4.029 ( 0.000 0.000 -6.813) 6.813 4.029 ( -0.000 -0.000 6.813) 6.813 4.716 ( 0.000 0.000 -3.261) 3.261 4.716 ( -0.000 -0.000 3.261) 3.261 5.305 ( -0.000 -0.000 0.000) 0.000 5.305 ( -0.000 -0.000 0.000) 0.000 5.772 ( -0.000 -0.000 0.000) 0.000 5.772 ( -0.000 -0.000 0.000) 0.000 6.214 ( 0.000 0.000 -5.468) 5.468 6.214 ( -0.000 -0.000 5.468) 5.468 6.263 ( -0.000 -0.000 0.000) 0.000 6.263 ( -0.000 -0.000 0.000) 0.000 6.344 ( 0.000 0.000 -6.536) 6.536 6.344 ( -0.000 -0.000 6.536) 6.536 6.713 ( -0.000 -0.000 0.000) 0.000 6.713 ( -0.000 -0.000 0.000) 0.000 6.893 ( -0.000 -0.000 0.000) 0.000 6.893 ( -0.000 -0.000 0.000) 0.000 7.379 ( 0.000 0.000 -7.260) 7.260 7.379 ( -0.000 -0.000 7.260) 7.260 7.468 ( 0.000 0.000 -6.935) 6.935 7.468 ( -0.000 -0.000 6.935) 6.935 7.650 ( -0.000 -0.000 0.000) 0.000 7.650 ( -0.000 -0.000 0.000) 0.000 8.344 ( 0.000 0.000 -3.025) 3.025 8.344 ( -0.000 -0.000 3.025) 3.025 8.871 ( 0.000 0.000 -1.099) 1.099 8.871 ( -0.000 -0.000 1.099) 1.099 8.992 ( -0.000 -0.000 0.000) 0.000 8.992 ( -0.000 -0.000 0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21504 10.0 472.455 472.455 396.846 0.000 -0.000 -0.000 3/21504 20.0 159.511 159.511 136.071 0.000 -0.000 -0.000 3/21504 30.0 68.556 68.556 56.287 0.000 -0.000 -0.000 3/21504 40.0 37.701 37.701 30.875 0.000 -0.000 -0.000 3/21504 50.0 23.765 23.765 19.598 0.000 -0.000 -0.000 3/21504 60.0 16.495 16.495 13.709 0.000 -0.000 -0.000 3/21504 70.0 12.303 12.303 10.292 0.000 -0.000 -0.000 3/21504 80.0 9.688 9.688 8.144 0.000 -0.000 -0.000 3/21504 90.0 7.946 7.946 6.703 0.000 -0.000 -0.000 3/21504 100.0 6.723 6.723 5.685 0.000 -0.000 -0.000 3/21504 110.0 5.825 5.825 4.934 0.000 -0.000 -0.000 3/21504 120.0 5.141 5.141 4.360 0.000 -0.000 -0.000 3/21504 130.0 4.605 4.605 3.909 0.000 -0.000 -0.000 3/21504 140.0 4.173 4.173 3.544 0.000 -0.000 -0.000 3/21504 150.0 3.818 3.818 3.244 0.000 -0.000 -0.000 3/21504 160.0 3.522 3.522 2.993 0.000 -0.000 -0.000 3/21504 170.0 3.270 3.270 2.780 0.000 -0.000 -0.000 3/21504 180.0 3.053 3.053 2.596 0.000 -0.000 -0.000 3/21504 190.0 2.864 2.864 2.436 0.000 -0.000 -0.000 3/21504 200.0 2.699 2.699 2.295 0.000 -0.000 -0.000 3/21504 210.0 2.552 2.552 2.170 0.000 -0.000 -0.000 3/21504 220.0 2.421 2.421 2.059 0.000 -0.000 -0.000 3/21504 230.0 2.304 2.304 1.959 0.000 -0.000 -0.000 3/21504 240.0 2.197 2.197 1.869 0.000 -0.000 -0.000 3/21504 250.0 2.101 2.101 1.787 0.000 -0.000 -0.000 3/21504 260.0 2.013 2.013 1.712 0.000 -0.000 -0.000 3/21504 270.0 1.932 1.932 1.643 0.000 -0.000 -0.000 3/21504 280.0 1.858 1.858 1.580 0.000 -0.000 -0.000 3/21504 290.0 1.789 1.789 1.522 0.000 -0.000 -0.000 3/21504 300.0 1.725 1.725 1.468 0.000 -0.000 -0.000 3/21504 310.0 1.666 1.666 1.417 0.000 -0.000 -0.000 3/21504 320.0 1.611 1.611 1.370 0.000 -0.000 -0.000 3/21504 330.0 1.560 1.560 1.327 0.000 -0.000 -0.000 3/21504 340.0 1.512 1.512 1.286 0.000 -0.000 -0.000 3/21504 350.0 1.466 1.466 1.247 0.000 -0.000 -0.000 3/21504 360.0 1.424 1.424 1.211 0.000 -0.000 -0.000 3/21504 370.0 1.384 1.384 1.177 0.000 -0.000 -0.000 3/21504 380.0 1.346 1.346 1.145 0.000 -0.000 -0.000 3/21504 390.0 1.310 1.310 1.114 0.000 -0.000 -0.000 3/21504 400.0 1.276 1.276 1.085 0.000 -0.000 -0.000 3/21504 410.0 1.244 1.244 1.058 0.000 -0.000 -0.000 3/21504 420.0 1.213 1.213 1.032 0.000 -0.000 -0.000 3/21504 430.0 1.184 1.184 1.007 0.000 -0.000 -0.000 3/21504 440.0 1.157 1.157 0.984 0.000 -0.000 -0.000 3/21504 450.0 1.130 1.130 0.961 0.000 -0.000 -0.000 3/21504 460.0 1.105 1.105 0.940 0.000 -0.000 -0.000 3/21504 470.0 1.081 1.081 0.919 0.000 -0.000 -0.000 3/21504 480.0 1.058 1.058 0.900 0.000 -0.000 -0.000 3/21504 490.0 1.036 1.036 0.881 0.000 -0.000 -0.000 3/21504 500.0 1.015 1.015 0.863 0.000 -0.000 -0.000 3/21504 510.0 0.994 0.994 0.846 0.000 -0.000 -0.000 3/21504 520.0 0.975 0.975 0.829 0.000 -0.000 -0.000 3/21504 530.0 0.956 0.956 0.813 0.000 -0.000 -0.000 3/21504 540.0 0.938 0.938 0.798 0.000 -0.000 -0.000 3/21504 550.0 0.921 0.921 0.783 0.000 -0.000 -0.000 3/21504 560.0 0.904 0.904 0.769 0.000 -0.000 -0.000 3/21504 570.0 0.888 0.888 0.755 0.000 -0.000 -0.000 3/21504 580.0 0.872 0.872 0.742 0.000 -0.000 -0.000 3/21504 590.0 0.857 0.857 0.729 0.000 -0.000 -0.000 3/21504 600.0 0.843 0.843 0.717 0.000 -0.000 -0.000 3/21504 610.0 0.829 0.829 0.705 0.000 -0.000 -0.000 3/21504 620.0 0.815 0.815 0.694 0.000 -0.000 -0.000 3/21504 630.0 0.802 0.802 0.682 0.000 -0.000 -0.000 3/21504 640.0 0.790 0.790 0.672 0.000 -0.000 -0.000 3/21504 650.0 0.777 0.777 0.661 0.000 -0.000 -0.000 3/21504 660.0 0.765 0.765 0.651 0.000 -0.000 -0.000 3/21504 670.0 0.754 0.754 0.641 0.000 -0.000 -0.000 3/21504 680.0 0.743 0.743 0.632 0.000 -0.000 -0.000 3/21504 690.0 0.732 0.732 0.622 0.000 -0.000 -0.000 3/21504 700.0 0.721 0.721 0.614 0.000 -0.000 -0.000 3/21504 710.0 0.711 0.711 0.605 0.000 -0.000 -0.000 3/21504 720.0 0.701 0.701 0.596 0.000 -0.000 -0.000 3/21504 730.0 0.691 0.691 0.588 0.000 -0.000 -0.000 3/21504 740.0 0.682 0.682 0.580 0.000 -0.000 -0.000 3/21504 750.0 0.673 0.673 0.572 0.000 -0.000 -0.000 3/21504 760.0 0.664 0.664 0.565 0.000 -0.000 -0.000 3/21504 770.0 0.655 0.655 0.557 0.000 -0.000 -0.000 3/21504 780.0 0.647 0.647 0.550 0.000 -0.000 -0.000 3/21504 790.0 0.638 0.638 0.543 0.000 -0.000 -0.000 3/21504 800.0 0.630 0.630 0.536 0.000 -0.000 -0.000 3/21504 810.0 0.623 0.623 0.530 0.000 -0.000 -0.000 3/21504 820.0 0.615 0.615 0.523 0.000 -0.000 -0.000 3/21504 830.0 0.608 0.608 0.517 0.000 -0.000 -0.000 3/21504 840.0 0.600 0.600 0.511 0.000 -0.000 -0.000 3/21504 850.0 0.593 0.593 0.505 0.000 -0.000 -0.000 3/21504 860.0 0.586 0.586 0.499 0.000 -0.000 -0.000 3/21504 870.0 0.579 0.579 0.493 0.000 -0.000 -0.000 3/21504 880.0 0.573 0.573 0.487 0.000 -0.000 -0.000 3/21504 890.0 0.566 0.566 0.482 0.000 -0.000 -0.000 3/21504 900.0 0.560 0.560 0.476 0.000 -0.000 -0.000 3/21504 910.0 0.554 0.554 0.471 0.000 -0.000 -0.000 3/21504 920.0 0.548 0.548 0.466 0.000 -0.000 -0.000 3/21504 930.0 0.542 0.542 0.461 0.000 -0.000 -0.000 3/21504 940.0 0.536 0.536 0.456 0.000 -0.000 -0.000 3/21504 950.0 0.530 0.530 0.451 0.000 -0.000 -0.000 3/21504 960.0 0.525 0.525 0.446 0.000 -0.000 -0.000 3/21504 970.0 0.519 0.519 0.442 0.000 -0.000 -0.000 3/21504 980.0 0.514 0.514 0.437 0.000 -0.000 -0.000 3/21504 990.0 0.509 0.509 0.433 0.000 -0.000 -0.000 3/21504 1000.0 0.504 0.504 0.429 0.000 -0.000 -0.000 3/21504Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:29:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|