----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:12:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmma (51) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.288657479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.311234469999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.453224270000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 *3 H 0.25000000000000 0.68031244791342 0.64913774958355 1.008 4 H 0.25000000000000 0.31968755208658 0.64913774958355 1.008 5 H 0.75000000000000 0.68031244791342 0.35086225041645 1.008 6 H 0.75000000000000 0.31968755208658 0.35086225041645 1.008 *7 I 0.25000000000000 0.00000000000000 0.26175174438462 126.904 8 I 0.75000000000000 0.00000000000000 0.73824825561538 126.904 *9 O 0.25000000000000 0.50000000000000 0.76346814015252 15.999 10 O 0.75000000000000 0.50000000000000 0.23653185984748 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.288657479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.311234469999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.453224270000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 2 *3 H 0.25000000000000 0.68031244791342 0.64913774958355 1.008 > 3 4 H 0.25000000000000 0.31968755208658 0.64913774958355 1.008 > 4 5 H 0.75000000000000 0.68031244791342 0.35086225041645 1.008 > 5 6 H 0.75000000000000 0.31968755208658 0.35086225041645 1.008 > 6 *7 I 0.25000000000000 0.00000000000000 0.26175174438462 126.904 > 7 8 I 0.75000000000000 0.00000000000000 0.73824825561538 126.904 > 8 *9 O 0.25000000000000 0.50000000000000 0.76346814015252 15.999 > 9 10 O 0.75000000000000 0.50000000000000 0.23653185984748 15.999 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.577314959999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.933703409999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.906448540000000 Atomic positions (fractional): *1 Li 0.25000000000000 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.25000000000000 0.83333333333333 0.00000000000000 6.941 > 1 6 Li 0.75000000000000 0.83333333333333 0.00000000000000 6.941 > 1 7 Li 0.25000000000000 0.16666666666667 0.50000000000000 6.941 > 1 8 Li 0.75000000000000 0.16666666666667 0.50000000000000 6.941 > 1 9 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 10 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 11 Li 0.25000000000000 0.83333333333333 0.50000000000000 6.941 > 1 12 Li 0.75000000000000 0.83333333333333 0.50000000000000 6.941 > 1 13 Li 0.00000000000000 0.16666666666667 0.00000000000000 6.941 > 2 14 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 2 15 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 2 16 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 17 Li 0.00000000000000 0.83333333333333 0.00000000000000 6.941 > 2 18 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 2 19 Li 0.00000000000000 0.16666666666667 0.50000000000000 6.941 > 2 20 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 2 21 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 2 22 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 2 23 Li 0.00000000000000 0.83333333333333 0.50000000000000 6.941 > 2 24 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 2 *25 H 0.12500000000000 0.22677081597114 0.32456887479177 1.008 > 3 26 H 0.62500000000000 0.22677081597114 0.32456887479177 1.008 > 3 27 H 0.12500000000000 0.56010414930447 0.32456887479177 1.008 > 3 28 H 0.62500000000000 0.56010414930447 0.32456887479177 1.008 > 3 29 H 0.12500000000000 0.89343748263781 0.32456887479177 1.008 > 3 30 H 0.62500000000000 0.89343748263781 0.32456887479177 1.008 > 3 31 H 0.12500000000000 0.22677081597114 0.82456887479177 1.008 > 3 32 H 0.62500000000000 0.22677081597114 0.82456887479177 1.008 > 3 33 H 0.12500000000000 0.56010414930447 0.82456887479177 1.008 > 3 34 H 0.62500000000000 0.56010414930447 0.82456887479177 1.008 > 3 35 H 0.12500000000000 0.89343748263781 0.82456887479177 1.008 > 3 36 H 0.62500000000000 0.89343748263781 0.82456887479177 1.008 > 3 37 H 0.12500000000000 0.10656251736219 0.32456887479177 1.008 > 4 38 H 0.62500000000000 0.10656251736219 0.32456887479177 1.008 > 4 39 H 0.12500000000000 0.43989585069553 0.32456887479177 1.008 > 4 40 H 0.62500000000000 0.43989585069553 0.32456887479177 1.008 > 4 41 H 0.12500000000000 0.77322918402886 0.32456887479177 1.008 > 4 42 H 0.62500000000000 0.77322918402886 0.32456887479177 1.008 > 4 43 H 0.12500000000000 0.10656251736219 0.82456887479177 1.008 > 4 44 H 0.62500000000000 0.10656251736219 0.82456887479177 1.008 > 4 45 H 0.12500000000000 0.43989585069553 0.82456887479177 1.008 > 4 46 H 0.62500000000000 0.43989585069553 0.82456887479177 1.008 > 4 47 H 0.12500000000000 0.77322918402886 0.82456887479177 1.008 > 4 48 H 0.62500000000000 0.77322918402886 0.82456887479177 1.008 > 4 49 H 0.37500000000000 0.22677081597114 0.17543112520823 1.008 > 5 50 H 0.87500000000000 0.22677081597114 0.17543112520823 1.008 > 5 51 H 0.37500000000000 0.56010414930447 0.17543112520823 1.008 > 5 52 H 0.87500000000000 0.56010414930447 0.17543112520823 1.008 > 5 53 H 0.37500000000000 0.89343748263781 0.17543112520823 1.008 > 5 54 H 0.87500000000000 0.89343748263781 0.17543112520823 1.008 > 5 55 H 0.37500000000000 0.22677081597114 0.67543112520823 1.008 > 5 56 H 0.87500000000000 0.22677081597114 0.67543112520823 1.008 > 5 57 H 0.37500000000000 0.56010414930447 0.67543112520823 1.008 > 5 58 H 0.87500000000000 0.56010414930447 0.67543112520823 1.008 > 5 59 H 0.37500000000000 0.89343748263781 0.67543112520823 1.008 > 5 60 H 0.87500000000000 0.89343748263781 0.67543112520823 1.008 > 5 61 H 0.37500000000000 0.10656251736219 0.17543112520823 1.008 > 6 62 H 0.87500000000000 0.10656251736219 0.17543112520823 1.008 > 6 63 H 0.37500000000000 0.43989585069553 0.17543112520823 1.008 > 6 64 H 0.87500000000000 0.43989585069553 0.17543112520823 1.008 > 6 65 H 0.37500000000000 0.77322918402886 0.17543112520823 1.008 > 6 66 H 0.87500000000000 0.77322918402886 0.17543112520823 1.008 > 6 67 H 0.37500000000000 0.10656251736219 0.67543112520823 1.008 > 6 68 H 0.87500000000000 0.10656251736219 0.67543112520823 1.008 > 6 69 H 0.37500000000000 0.43989585069553 0.67543112520823 1.008 > 6 70 H 0.87500000000000 0.43989585069553 0.67543112520823 1.008 > 6 71 H 0.37500000000000 0.77322918402886 0.67543112520823 1.008 > 6 72 H 0.87500000000000 0.77322918402886 0.67543112520823 1.008 > 6 *73 I 0.12500000000000 0.00000000000000 0.13087587219231 126.904 > 7 74 I 0.62500000000000 0.00000000000000 0.13087587219231 126.904 > 7 75 I 0.12500000000000 0.33333333333333 0.13087587219231 126.904 > 7 76 I 0.62500000000000 0.33333333333333 0.13087587219231 126.904 > 7 77 I 0.12500000000000 0.66666666666667 0.13087587219231 126.904 > 7 78 I 0.62500000000000 0.66666666666667 0.13087587219231 126.904 > 7 79 I 0.12500000000000 0.00000000000000 0.63087587219231 126.904 > 7 80 I 0.62500000000000 0.00000000000000 0.63087587219231 126.904 > 7 81 I 0.12500000000000 0.33333333333333 0.63087587219231 126.904 > 7 82 I 0.62500000000000 0.33333333333333 0.63087587219231 126.904 > 7 83 I 0.12500000000000 0.66666666666667 0.63087587219231 126.904 > 7 84 I 0.62500000000000 0.66666666666667 0.63087587219231 126.904 > 7 85 I 0.37500000000000 0.00000000000000 0.36912412780769 126.904 > 8 86 I 0.87500000000000 0.00000000000000 0.36912412780769 126.904 > 8 87 I 0.37500000000000 0.33333333333333 0.36912412780769 126.904 > 8 88 I 0.87500000000000 0.33333333333333 0.36912412780769 126.904 > 8 89 I 0.37500000000000 0.66666666666667 0.36912412780769 126.904 > 8 90 I 0.87500000000000 0.66666666666667 0.36912412780769 126.904 > 8 91 I 0.37500000000000 0.00000000000000 0.86912412780769 126.904 > 8 92 I 0.87500000000000 0.00000000000000 0.86912412780769 126.904 > 8 93 I 0.37500000000000 0.33333333333333 0.86912412780769 126.904 > 8 94 I 0.87500000000000 0.33333333333333 0.86912412780769 126.904 > 8 95 I 0.37500000000000 0.66666666666667 0.86912412780769 126.904 > 8 96 I 0.87500000000000 0.66666666666667 0.86912412780769 126.904 > 8 *97 O 0.12500000000000 0.16666666666667 0.38173407007626 15.999 > 9 98 O 0.62500000000000 0.16666666666667 0.38173407007626 15.999 > 9 99 O 0.12500000000000 0.50000000000000 0.38173407007626 15.999 > 9 100 O 0.62500000000000 0.50000000000000 0.38173407007626 15.999 > 9 101 O 0.12500000000000 0.83333333333333 0.38173407007626 15.999 > 9 102 O 0.62500000000000 0.83333333333333 0.38173407007626 15.999 > 9 103 O 0.12500000000000 0.16666666666667 0.88173407007626 15.999 > 9 104 O 0.62500000000000 0.16666666666667 0.88173407007626 15.999 > 9 105 O 0.12500000000000 0.50000000000000 0.88173407007626 15.999 > 9 106 O 0.62500000000000 0.50000000000000 0.88173407007626 15.999 > 9 107 O 0.12500000000000 0.83333333333333 0.88173407007626 15.999 > 9 108 O 0.62500000000000 0.83333333333333 0.88173407007626 15.999 > 9 109 O 0.37500000000000 0.16666666666667 0.11826592992374 15.999 > 10 110 O 0.87500000000000 0.16666666666667 0.11826592992374 15.999 > 10 111 O 0.37500000000000 0.50000000000000 0.11826592992374 15.999 > 10 112 O 0.87500000000000 0.50000000000000 0.11826592992374 15.999 > 10 113 O 0.37500000000000 0.83333333333333 0.11826592992374 15.999 > 10 114 O 0.87500000000000 0.83333333333333 0.11826592992374 15.999 > 10 115 O 0.37500000000000 0.16666666666667 0.61826592992374 15.999 > 10 116 O 0.87500000000000 0.16666666666667 0.61826592992374 15.999 > 10 117 O 0.37500000000000 0.50000000000000 0.61826592992374 15.999 > 10 118 O 0.87500000000000 0.50000000000000 0.61826592992374 15.999 > 10 119 O 0.37500000000000 0.83333333333333 0.61826592992374 15.999 > 10 120 O 0.87500000000000 0.83333333333333 0.61826592992374 15.999 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3651745 0.0000000 0.0000000 0.0000000 3.5854375 0.0000000 0.0000000 0.0000000 3.6751285 -------------------------- Born effective charges -------------------------- 1 Li 1.1742161 0.0000000 -0.2320611 0.0000000 1.3873322 0.0000000 -0.1499844 0.0000000 1.1970720 2 Li 1.1742161 0.0000000 0.2320611 0.0000000 1.3873322 0.0000000 0.1499844 0.0000000 1.1970720 3 H 0.4301862 0.0000000 0.0000000 0.0000000 0.7440566 -0.3924243 0.0000000 -0.4630811 0.7837105 4 H 0.4301862 0.0000000 0.0000000 0.0000000 0.7440566 0.3924243 0.0000000 0.4630811 0.7837105 5 H 0.4301862 0.0000000 0.0000000 0.0000000 0.7440566 0.3924243 0.0000000 0.4630811 0.7837105 6 H 0.4301862 0.0000000 0.0000000 0.0000000 0.7440566 -0.3924243 0.0000000 -0.4630811 0.7837105 7 I -0.9211753 0.0000000 0.0000000 0.0000000 -1.2574055 0.0000000 0.0000000 0.0000000 -1.2445814 8 I -0.9211753 0.0000000 0.0000000 0.0000000 -1.2574055 0.0000000 0.0000000 0.0000000 -1.2445814 9 O -1.1134132 0.0000000 0.0000000 0.0000000 -1.6180400 0.0000000 0.0000000 0.0000000 -1.5199116 10 O -1.1134132 0.0000000 0.0000000 0.0000000 -1.6180400 0.0000000 0.0000000 0.0000000 -1.5199116 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 806 Number of blocks in projector: 806 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 174 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 142 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 142 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 142 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 86 Use standard eigh solver. Tree of FC basis block matrices: - (806, 790), data: False |-- (86, 86), data: True |-- (120, 118), data: True |-- (142, 138), data: True |-- (142, 138), data: True |-- (142, 138), data: True |-- (174, 172), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.802 Solver_block: 160 / 160 - Time: 0.517 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.332 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 806 Number of blocks in projector: 806 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 174 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 142 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 142 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 142 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 86 Use standard eigh solver. Tree of FC basis block matrices: - (806, 790), data: False |-- (86, 86), data: True |-- (120, 118), data: True |-- (142, 138), data: True |-- (142, 138), data: True |-- (142, 138), data: True |-- (174, 172), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 21:12:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:12:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmma (51) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.288657479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.311234469999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.453224270000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 3 H 0.25000000000000 0.68031244791342 0.64913774958355 1.008 4 H 0.25000000000000 0.31968755208658 0.64913774958355 1.008 5 H 0.75000000000000 0.68031244791342 0.35086225041645 1.008 6 H 0.75000000000000 0.31968755208658 0.35086225041645 1.008 7 I 0.25000000000000 0.00000000000000 0.26175174438462 126.904 8 I 0.75000000000000 0.00000000000000 0.73824825561538 126.904 9 O 0.25000000000000 0.50000000000000 0.76346814015252 15.999 10 O 0.75000000000000 0.50000000000000 0.23653185984748 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.577314959999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.933703409999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.906448540000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.25000000000000 0.83333333333333 0.00000000000000 6.941 > 1 6 Li 0.75000000000000 0.83333333333333 0.00000000000000 6.941 > 1 7 Li 0.25000000000000 0.16666666666667 0.50000000000000 6.941 > 1 8 Li 0.75000000000000 0.16666666666667 0.50000000000000 6.941 > 1 9 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 10 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 11 Li 0.25000000000000 0.83333333333333 0.50000000000000 6.941 > 1 12 Li 0.75000000000000 0.83333333333333 0.50000000000000 6.941 > 1 13 Li 0.00000000000000 0.16666666666667 0.00000000000000 6.941 > 13 14 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 13 15 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 13 16 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 13 17 Li 0.00000000000000 0.83333333333333 0.00000000000000 6.941 > 13 18 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 13 19 Li 0.00000000000000 0.16666666666667 0.50000000000000 6.941 > 13 20 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 13 21 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 13 22 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 13 23 Li 0.00000000000000 0.83333333333333 0.50000000000000 6.941 > 13 24 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 13 25 H 0.12500000000000 0.22677081597114 0.32456887479177 1.008 > 25 26 H 0.62500000000000 0.22677081597114 0.32456887479177 1.008 > 25 27 H 0.12500000000000 0.56010414930447 0.32456887479177 1.008 > 25 28 H 0.62500000000000 0.56010414930447 0.32456887479177 1.008 > 25 29 H 0.12500000000000 0.89343748263781 0.32456887479177 1.008 > 25 30 H 0.62500000000000 0.89343748263781 0.32456887479177 1.008 > 25 31 H 0.12500000000000 0.22677081597114 0.82456887479177 1.008 > 25 32 H 0.62500000000000 0.22677081597114 0.82456887479177 1.008 > 25 33 H 0.12500000000000 0.56010414930447 0.82456887479177 1.008 > 25 34 H 0.62500000000000 0.56010414930447 0.82456887479177 1.008 > 25 35 H 0.12500000000000 0.89343748263781 0.82456887479177 1.008 > 25 36 H 0.62500000000000 0.89343748263781 0.82456887479177 1.008 > 25 37 H 0.12500000000000 0.10656251736219 0.32456887479177 1.008 > 37 38 H 0.62500000000000 0.10656251736219 0.32456887479177 1.008 > 37 39 H 0.12500000000000 0.43989585069553 0.32456887479177 1.008 > 37 40 H 0.62500000000000 0.43989585069553 0.32456887479177 1.008 > 37 41 H 0.12500000000000 0.77322918402886 0.32456887479177 1.008 > 37 42 H 0.62500000000000 0.77322918402886 0.32456887479177 1.008 > 37 43 H 0.12500000000000 0.10656251736219 0.82456887479177 1.008 > 37 44 H 0.62500000000000 0.10656251736219 0.82456887479177 1.008 > 37 45 H 0.12500000000000 0.43989585069553 0.82456887479177 1.008 > 37 46 H 0.62500000000000 0.43989585069553 0.82456887479177 1.008 > 37 47 H 0.12500000000000 0.77322918402886 0.82456887479177 1.008 > 37 48 H 0.62500000000000 0.77322918402886 0.82456887479177 1.008 > 37 49 H 0.37500000000000 0.22677081597114 0.17543112520823 1.008 > 49 50 H 0.87500000000000 0.22677081597114 0.17543112520823 1.008 > 49 51 H 0.37500000000000 0.56010414930447 0.17543112520823 1.008 > 49 52 H 0.87500000000000 0.56010414930447 0.17543112520823 1.008 > 49 53 H 0.37500000000000 0.89343748263781 0.17543112520823 1.008 > 49 54 H 0.87500000000000 0.89343748263781 0.17543112520823 1.008 > 49 55 H 0.37500000000000 0.22677081597114 0.67543112520823 1.008 > 49 56 H 0.87500000000000 0.22677081597114 0.67543112520823 1.008 > 49 57 H 0.37500000000000 0.56010414930447 0.67543112520823 1.008 > 49 58 H 0.87500000000000 0.56010414930447 0.67543112520823 1.008 > 49 59 H 0.37500000000000 0.89343748263781 0.67543112520823 1.008 > 49 60 H 0.87500000000000 0.89343748263781 0.67543112520823 1.008 > 49 61 H 0.37500000000000 0.10656251736219 0.17543112520823 1.008 > 61 62 H 0.87500000000000 0.10656251736219 0.17543112520823 1.008 > 61 63 H 0.37500000000000 0.43989585069553 0.17543112520823 1.008 > 61 64 H 0.87500000000000 0.43989585069553 0.17543112520823 1.008 > 61 65 H 0.37500000000000 0.77322918402886 0.17543112520823 1.008 > 61 66 H 0.87500000000000 0.77322918402886 0.17543112520823 1.008 > 61 67 H 0.37500000000000 0.10656251736219 0.67543112520823 1.008 > 61 68 H 0.87500000000000 0.10656251736219 0.67543112520823 1.008 > 61 69 H 0.37500000000000 0.43989585069553 0.67543112520823 1.008 > 61 70 H 0.87500000000000 0.43989585069553 0.67543112520823 1.008 > 61 71 H 0.37500000000000 0.77322918402886 0.67543112520823 1.008 > 61 72 H 0.87500000000000 0.77322918402886 0.67543112520823 1.008 > 61 73 I 0.12500000000000 0.00000000000000 0.13087587219231 126.904 > 73 74 I 0.62500000000000 0.00000000000000 0.13087587219231 126.904 > 73 75 I 0.12500000000000 0.33333333333333 0.13087587219231 126.904 > 73 76 I 0.62500000000000 0.33333333333333 0.13087587219231 126.904 > 73 77 I 0.12500000000000 0.66666666666667 0.13087587219231 126.904 > 73 78 I 0.62500000000000 0.66666666666667 0.13087587219231 126.904 > 73 79 I 0.12500000000000 0.00000000000000 0.63087587219231 126.904 > 73 80 I 0.62500000000000 0.00000000000000 0.63087587219231 126.904 > 73 81 I 0.12500000000000 0.33333333333333 0.63087587219231 126.904 > 73 82 I 0.62500000000000 0.33333333333333 0.63087587219231 126.904 > 73 83 I 0.12500000000000 0.66666666666667 0.63087587219231 126.904 > 73 84 I 0.62500000000000 0.66666666666667 0.63087587219231 126.904 > 73 85 I 0.37500000000000 0.00000000000000 0.36912412780769 126.904 > 85 86 I 0.87500000000000 0.00000000000000 0.36912412780769 126.904 > 85 87 I 0.37500000000000 0.33333333333333 0.36912412780769 126.904 > 85 88 I 0.87500000000000 0.33333333333333 0.36912412780769 126.904 > 85 89 I 0.37500000000000 0.66666666666667 0.36912412780769 126.904 > 85 90 I 0.87500000000000 0.66666666666667 0.36912412780769 126.904 > 85 91 I 0.37500000000000 0.00000000000000 0.86912412780769 126.904 > 85 92 I 0.87500000000000 0.00000000000000 0.86912412780769 126.904 > 85 93 I 0.37500000000000 0.33333333333333 0.86912412780769 126.904 > 85 94 I 0.87500000000000 0.33333333333333 0.86912412780769 126.904 > 85 95 I 0.37500000000000 0.66666666666667 0.86912412780769 126.904 > 85 96 I 0.87500000000000 0.66666666666667 0.86912412780769 126.904 > 85 97 O 0.12500000000000 0.16666666666667 0.38173407007626 15.999 > 97 98 O 0.62500000000000 0.16666666666667 0.38173407007626 15.999 > 97 99 O 0.12500000000000 0.50000000000000 0.38173407007626 15.999 > 97 100 O 0.62500000000000 0.50000000000000 0.38173407007626 15.999 > 97 101 O 0.12500000000000 0.83333333333333 0.38173407007626 15.999 > 97 102 O 0.62500000000000 0.83333333333333 0.38173407007626 15.999 > 97 103 O 0.12500000000000 0.16666666666667 0.88173407007626 15.999 > 97 104 O 0.62500000000000 0.16666666666667 0.88173407007626 15.999 > 97 105 O 0.12500000000000 0.50000000000000 0.88173407007626 15.999 > 97 106 O 0.62500000000000 0.50000000000000 0.88173407007626 15.999 > 97 107 O 0.12500000000000 0.83333333333333 0.88173407007626 15.999 > 97 108 O 0.62500000000000 0.83333333333333 0.88173407007626 15.999 > 97 109 O 0.37500000000000 0.16666666666667 0.11826592992374 15.999 > 109 110 O 0.87500000000000 0.16666666666667 0.11826592992374 15.999 > 109 111 O 0.37500000000000 0.50000000000000 0.11826592992374 15.999 > 109 112 O 0.87500000000000 0.50000000000000 0.11826592992374 15.999 > 109 113 O 0.37500000000000 0.83333333333333 0.11826592992374 15.999 > 109 114 O 0.87500000000000 0.83333333333333 0.11826592992374 15.999 > 109 115 O 0.37500000000000 0.16666666666667 0.61826592992374 15.999 > 109 116 O 0.87500000000000 0.16666666666667 0.61826592992374 15.999 > 109 117 O 0.37500000000000 0.50000000000000 0.61826592992374 15.999 > 109 118 O 0.87500000000000 0.50000000000000 0.61826592992374 15.999 > 109 119 O 0.37500000000000 0.83333333333333 0.61826592992374 15.999 > 109 120 O 0.87500000000000 0.83333333333333 0.61826592992374 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3651745 0.0000000 0.0000000 0.0000000 3.5854375 0.0000000 0.0000000 0.0000000 3.6751285 -------------------------- Born effective charges -------------------------- 1 Li 1.1742161 0.0000000 -0.2320611 0.0000000 1.3873322 0.0000000 -0.1499844 0.0000000 1.1970720 2 Li 1.1742161 0.0000000 0.2320611 0.0000000 1.3873322 0.0000000 0.1499844 0.0000000 1.1970720 3 H 0.4301862 0.0000000 0.0000000 0.0000000 0.7440566 -0.3924243 0.0000000 -0.4630811 0.7837105 4 H 0.4301862 0.0000000 0.0000000 0.0000000 0.7440566 0.3924243 0.0000000 0.4630811 0.7837105 5 H 0.4301862 0.0000000 0.0000000 0.0000000 0.7440566 0.3924243 0.0000000 0.4630811 0.7837105 6 H 0.4301862 0.0000000 0.0000000 0.0000000 0.7440566 -0.3924243 0.0000000 -0.4630811 0.7837105 7 I -0.9211753 0.0000000 0.0000000 0.0000000 -1.2574055 0.0000000 0.0000000 0.0000000 -1.2445814 8 I -0.9211753 0.0000000 0.0000000 0.0000000 -1.2574055 0.0000000 0.0000000 0.0000000 -1.2445814 9 O -1.1134132 0.0000000 0.0000000 0.0000000 -1.6180400 0.0000000 0.0000000 0.0000000 -1.5199116 10 O -1.1134132 0.0000000 0.0000000 0.0000000 -1.6180400 0.0000000 0.0000000 0.0000000 -1.5199116 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000011 (zzz) 0.00000011 (zzz) 0.00000011 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xz) -0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:13:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:13:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmma (51) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.288657479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.311234469999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.453224270000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 3 H 0.25000000000000 0.68031244791342 0.64913774958355 1.008 4 H 0.25000000000000 0.31968755208658 0.64913774958355 1.008 5 H 0.75000000000000 0.68031244791342 0.35086225041645 1.008 6 H 0.75000000000000 0.31968755208658 0.35086225041645 1.008 7 I 0.25000000000000 0.00000000000000 0.26175174438462 126.904 8 I 0.75000000000000 0.00000000000000 0.73824825561538 126.904 9 O 0.25000000000000 0.50000000000000 0.76346814015252 15.999 10 O 0.75000000000000 0.50000000000000 0.23653185984748 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.577314959999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.933703409999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.906448540000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.25000000000000 0.83333333333333 0.00000000000000 6.941 > 1 6 Li 0.75000000000000 0.83333333333333 0.00000000000000 6.941 > 1 7 Li 0.25000000000000 0.16666666666667 0.50000000000000 6.941 > 1 8 Li 0.75000000000000 0.16666666666667 0.50000000000000 6.941 > 1 9 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 10 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 11 Li 0.25000000000000 0.83333333333333 0.50000000000000 6.941 > 1 12 Li 0.75000000000000 0.83333333333333 0.50000000000000 6.941 > 1 13 Li 0.00000000000000 0.16666666666667 0.00000000000000 6.941 > 13 14 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 13 15 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 13 16 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 13 17 Li 0.00000000000000 0.83333333333333 0.00000000000000 6.941 > 13 18 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 13 19 Li 0.00000000000000 0.16666666666667 0.50000000000000 6.941 > 13 20 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 13 21 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 13 22 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 13 23 Li 0.00000000000000 0.83333333333333 0.50000000000000 6.941 > 13 24 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 13 25 H 0.12500000000000 0.22677081597114 0.32456887479177 1.008 > 25 26 H 0.62500000000000 0.22677081597114 0.32456887479177 1.008 > 25 27 H 0.12500000000000 0.56010414930447 0.32456887479177 1.008 > 25 28 H 0.62500000000000 0.56010414930447 0.32456887479177 1.008 > 25 29 H 0.12500000000000 0.89343748263781 0.32456887479177 1.008 > 25 30 H 0.62500000000000 0.89343748263781 0.32456887479177 1.008 > 25 31 H 0.12500000000000 0.22677081597114 0.82456887479177 1.008 > 25 32 H 0.62500000000000 0.22677081597114 0.82456887479177 1.008 > 25 33 H 0.12500000000000 0.56010414930447 0.82456887479177 1.008 > 25 34 H 0.62500000000000 0.56010414930447 0.82456887479177 1.008 > 25 35 H 0.12500000000000 0.89343748263781 0.82456887479177 1.008 > 25 36 H 0.62500000000000 0.89343748263781 0.82456887479177 1.008 > 25 37 H 0.12500000000000 0.10656251736219 0.32456887479177 1.008 > 37 38 H 0.62500000000000 0.10656251736219 0.32456887479177 1.008 > 37 39 H 0.12500000000000 0.43989585069553 0.32456887479177 1.008 > 37 40 H 0.62500000000000 0.43989585069553 0.32456887479177 1.008 > 37 41 H 0.12500000000000 0.77322918402886 0.32456887479177 1.008 > 37 42 H 0.62500000000000 0.77322918402886 0.32456887479177 1.008 > 37 43 H 0.12500000000000 0.10656251736219 0.82456887479177 1.008 > 37 44 H 0.62500000000000 0.10656251736219 0.82456887479177 1.008 > 37 45 H 0.12500000000000 0.43989585069553 0.82456887479177 1.008 > 37 46 H 0.62500000000000 0.43989585069553 0.82456887479177 1.008 > 37 47 H 0.12500000000000 0.77322918402886 0.82456887479177 1.008 > 37 48 H 0.62500000000000 0.77322918402886 0.82456887479177 1.008 > 37 49 H 0.37500000000000 0.22677081597114 0.17543112520823 1.008 > 49 50 H 0.87500000000000 0.22677081597114 0.17543112520823 1.008 > 49 51 H 0.37500000000000 0.56010414930447 0.17543112520823 1.008 > 49 52 H 0.87500000000000 0.56010414930447 0.17543112520823 1.008 > 49 53 H 0.37500000000000 0.89343748263781 0.17543112520823 1.008 > 49 54 H 0.87500000000000 0.89343748263781 0.17543112520823 1.008 > 49 55 H 0.37500000000000 0.22677081597114 0.67543112520823 1.008 > 49 56 H 0.87500000000000 0.22677081597114 0.67543112520823 1.008 > 49 57 H 0.37500000000000 0.56010414930447 0.67543112520823 1.008 > 49 58 H 0.87500000000000 0.56010414930447 0.67543112520823 1.008 > 49 59 H 0.37500000000000 0.89343748263781 0.67543112520823 1.008 > 49 60 H 0.87500000000000 0.89343748263781 0.67543112520823 1.008 > 49 61 H 0.37500000000000 0.10656251736219 0.17543112520823 1.008 > 61 62 H 0.87500000000000 0.10656251736219 0.17543112520823 1.008 > 61 63 H 0.37500000000000 0.43989585069553 0.17543112520823 1.008 > 61 64 H 0.87500000000000 0.43989585069553 0.17543112520823 1.008 > 61 65 H 0.37500000000000 0.77322918402886 0.17543112520823 1.008 > 61 66 H 0.87500000000000 0.77322918402886 0.17543112520823 1.008 > 61 67 H 0.37500000000000 0.10656251736219 0.67543112520823 1.008 > 61 68 H 0.87500000000000 0.10656251736219 0.67543112520823 1.008 > 61 69 H 0.37500000000000 0.43989585069553 0.67543112520823 1.008 > 61 70 H 0.87500000000000 0.43989585069553 0.67543112520823 1.008 > 61 71 H 0.37500000000000 0.77322918402886 0.67543112520823 1.008 > 61 72 H 0.87500000000000 0.77322918402886 0.67543112520823 1.008 > 61 73 I 0.12500000000000 0.00000000000000 0.13087587219231 126.904 > 73 74 I 0.62500000000000 0.00000000000000 0.13087587219231 126.904 > 73 75 I 0.12500000000000 0.33333333333333 0.13087587219231 126.904 > 73 76 I 0.62500000000000 0.33333333333333 0.13087587219231 126.904 > 73 77 I 0.12500000000000 0.66666666666667 0.13087587219231 126.904 > 73 78 I 0.62500000000000 0.66666666666667 0.13087587219231 126.904 > 73 79 I 0.12500000000000 0.00000000000000 0.63087587219231 126.904 > 73 80 I 0.62500000000000 0.00000000000000 0.63087587219231 126.904 > 73 81 I 0.12500000000000 0.33333333333333 0.63087587219231 126.904 > 73 82 I 0.62500000000000 0.33333333333333 0.63087587219231 126.904 > 73 83 I 0.12500000000000 0.66666666666667 0.63087587219231 126.904 > 73 84 I 0.62500000000000 0.66666666666667 0.63087587219231 126.904 > 73 85 I 0.37500000000000 0.00000000000000 0.36912412780769 126.904 > 85 86 I 0.87500000000000 0.00000000000000 0.36912412780769 126.904 > 85 87 I 0.37500000000000 0.33333333333333 0.36912412780769 126.904 > 85 88 I 0.87500000000000 0.33333333333333 0.36912412780769 126.904 > 85 89 I 0.37500000000000 0.66666666666667 0.36912412780769 126.904 > 85 90 I 0.87500000000000 0.66666666666667 0.36912412780769 126.904 > 85 91 I 0.37500000000000 0.00000000000000 0.86912412780769 126.904 > 85 92 I 0.87500000000000 0.00000000000000 0.86912412780769 126.904 > 85 93 I 0.37500000000000 0.33333333333333 0.86912412780769 126.904 > 85 94 I 0.87500000000000 0.33333333333333 0.86912412780769 126.904 > 85 95 I 0.37500000000000 0.66666666666667 0.86912412780769 126.904 > 85 96 I 0.87500000000000 0.66666666666667 0.86912412780769 126.904 > 85 97 O 0.12500000000000 0.16666666666667 0.38173407007626 15.999 > 97 98 O 0.62500000000000 0.16666666666667 0.38173407007626 15.999 > 97 99 O 0.12500000000000 0.50000000000000 0.38173407007626 15.999 > 97 100 O 0.62500000000000 0.50000000000000 0.38173407007626 15.999 > 97 101 O 0.12500000000000 0.83333333333333 0.38173407007626 15.999 > 97 102 O 0.62500000000000 0.83333333333333 0.38173407007626 15.999 > 97 103 O 0.12500000000000 0.16666666666667 0.88173407007626 15.999 > 97 104 O 0.62500000000000 0.16666666666667 0.88173407007626 15.999 > 97 105 O 0.12500000000000 0.50000000000000 0.88173407007626 15.999 > 97 106 O 0.62500000000000 0.50000000000000 0.88173407007626 15.999 > 97 107 O 0.12500000000000 0.83333333333333 0.88173407007626 15.999 > 97 108 O 0.62500000000000 0.83333333333333 0.88173407007626 15.999 > 97 109 O 0.37500000000000 0.16666666666667 0.11826592992374 15.999 > 109 110 O 0.87500000000000 0.16666666666667 0.11826592992374 15.999 > 109 111 O 0.37500000000000 0.50000000000000 0.11826592992374 15.999 > 109 112 O 0.87500000000000 0.50000000000000 0.11826592992374 15.999 > 109 113 O 0.37500000000000 0.83333333333333 0.11826592992374 15.999 > 109 114 O 0.87500000000000 0.83333333333333 0.11826592992374 15.999 > 109 115 O 0.37500000000000 0.16666666666667 0.61826592992374 15.999 > 109 116 O 0.87500000000000 0.16666666666667 0.61826592992374 15.999 > 109 117 O 0.37500000000000 0.50000000000000 0.61826592992374 15.999 > 109 118 O 0.87500000000000 0.50000000000000 0.61826592992374 15.999 > 109 119 O 0.37500000000000 0.83333333333333 0.61826592992374 15.999 > 109 120 O 0.87500000000000 0.83333333333333 0.61826592992374 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3651745 0.0000000 0.0000000 0.0000000 3.5854375 0.0000000 0.0000000 0.0000000 3.6751285 -------------------------- Born effective charges -------------------------- 1 Li 1.1742161 0.0000000 -0.2320611 0.0000000 1.3873322 0.0000000 -0.1499844 0.0000000 1.1970720 2 Li 1.1742161 0.0000000 0.2320611 0.0000000 1.3873322 0.0000000 0.1499844 0.0000000 1.1970720 3 H 0.4301862 0.0000000 0.0000000 0.0000000 0.7440566 -0.3924243 0.0000000 -0.4630811 0.7837105 4 H 0.4301862 0.0000000 0.0000000 0.0000000 0.7440566 0.3924243 0.0000000 0.4630811 0.7837105 5 H 0.4301862 0.0000000 0.0000000 0.0000000 0.7440566 0.3924243 0.0000000 0.4630811 0.7837105 6 H 0.4301862 0.0000000 0.0000000 0.0000000 0.7440566 -0.3924243 0.0000000 -0.4630811 0.7837105 7 I -0.9211753 0.0000000 0.0000000 0.0000000 -1.2574055 0.0000000 0.0000000 0.0000000 -1.2445814 8 I -0.9211753 0.0000000 0.0000000 0.0000000 -1.2574055 0.0000000 0.0000000 0.0000000 -1.2445814 9 O -1.1134132 0.0000000 0.0000000 0.0000000 -1.6180400 0.0000000 0.0000000 0.0000000 -1.5199116 10 O -1.1134132 0.0000000 0.0000000 0.0000000 -1.6180400 0.0000000 0.0000000 0.0000000 -1.5199116 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000011 (zzz) 0.00000011 (zzz) 0.00000011 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 12 9 ] 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: 0.79, Number of G-points: 291, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/175) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.619 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 0.000) 0.000 5.518 ( 0.000 0.000 0.000) 0.000 6.126 ( 0.000 0.000 0.000) 0.000 7.883 ( 0.000 0.000 0.000) 0.000 9.330 ( 0.000 0.000 0.000) 0.000 11.700 ( 0.000 0.000 0.000) 0.000 14.203 ( 0.000 0.000 0.000) 0.000 14.445 ( 0.000 0.000 0.000) 0.000 14.693 ( 0.000 0.000 0.000) 0.000 16.458 ( 0.000 0.000 0.000) 0.000 17.472 ( 0.000 0.000 0.000) 0.000 19.798 ( 0.000 0.000 0.000) 0.000 20.677 ( 0.000 0.000 0.000) 0.000 46.792 ( 0.000 0.000 0.000) 0.000 46.968 ( 0.000 0.000 0.000) 0.000 99.443 ( 0.000 0.000 0.000) 0.000 99.458 ( 0.000 0.000 0.000) 0.000 99.689 ( 0.000 0.000 0.000) 0.000 99.825 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/175) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 14.454 0.000 0.000) 14.454 0.394 ( 19.627 0.000 0.000) 19.627 0.656 ( 31.252 0.000 0.000) 31.252 1.427 ( -2.766 0.000 0.000) 2.766 2.082 ( -4.915 0.000 0.000) 4.915 2.096 ( -0.988 0.000 0.000) 0.988 3.438 ( 5.825 0.000 0.000) 5.825 3.675 ( 1.088 0.000 0.000) 1.088 4.009 ( -1.001 0.000 0.000) 1.001 4.593 ( -2.673 0.000 0.000) 2.673 5.227 ( 2.132 0.000 0.000) 2.132 5.368 ( 6.701 0.000 0.000) 6.701 5.513 ( -0.546 0.000 0.000) 0.546 6.115 ( -1.036 0.000 0.000) 1.036 7.890 ( 0.820 0.000 0.000) 0.820 9.237 ( -9.092 0.000 0.000) 9.092 12.655 ( 6.336 0.000 0.000) 6.336 14.221 ( 1.711 0.000 0.000) 1.711 14.365 ( -7.870 0.000 0.000) 7.870 14.672 ( -2.030 0.000 0.000) 2.030 16.474 ( 1.680 0.000 0.000) 1.680 17.412 ( -5.858 0.000 0.000) 5.858 20.746 ( 6.693 0.000 0.000) 6.693 21.771 ( -2.170 0.000 0.000) 2.170 46.794 ( 0.260 0.000 0.000) 0.260 46.957 ( -1.073 0.000 0.000) 1.073 99.443 ( -0.032 0.000 0.000) 0.032 99.457 ( -0.143 0.000 0.000) 0.143 99.690 ( 0.153 0.000 0.000) 0.153 99.816 ( -0.874 0.000 0.000) 0.874 ======================= Grid point 2 (3/175) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 13.308 0.000 0.000) 13.308 0.776 ( 18.658 0.000 0.000) 18.658 1.212 ( 24.169 0.000 0.000) 24.169 1.345 ( -5.453 0.000 0.000) 5.453 1.943 ( -8.831 0.000 0.000) 8.831 2.064 ( -2.355 0.000 0.000) 2.355 3.606 ( 10.786 0.000 0.000) 10.786 3.710 ( 2.503 0.000 0.000) 2.503 3.978 ( -2.138 0.000 0.000) 2.138 4.509 ( -5.967 0.000 0.000) 5.967 5.283 ( 3.327 0.000 0.000) 3.327 5.495 ( -1.208 0.000 0.000) 1.208 5.546 ( 10.501 0.000 0.000) 10.501 6.084 ( -2.140 0.000 0.000) 2.140 7.930 ( 3.654 0.000 0.000) 3.654 8.985 ( -15.737 0.000 0.000) 15.737 12.839 ( 11.943 0.000 0.000) 11.943 14.143 ( -14.048 0.000 0.000) 14.048 14.270 ( 3.198 0.000 0.000) 3.198 14.615 ( -3.670 0.000 0.000) 3.670 16.530 ( 4.091 0.000 0.000) 4.091 17.251 ( -10.000 0.000 0.000) 10.000 20.927 ( 11.046 0.000 0.000) 11.046 21.703 ( -4.773 0.000 0.000) 4.773 46.803 ( 0.655 0.000 0.000) 0.655 46.928 ( -1.805 0.000 0.000) 1.805 99.442 ( -0.020 0.000 0.000) 0.020 99.453 ( -0.226 0.000 0.000) 0.226 99.696 ( 0.440 0.000 0.000) 0.440 99.792 ( -1.460 0.000 0.000) 1.460 ======================= Grid point 3 (4/175) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 11.726 0.000 0.000) 11.726 1.132 ( 17.032 0.000 0.000) 17.032 1.212 ( -7.860 0.000 0.000) 7.860 1.593 ( 11.795 0.000 0.000) 11.795 1.749 ( -8.177 0.000 0.000) 8.177 1.996 ( -4.688 0.000 0.000) 4.688 3.773 ( 3.696 0.000 0.000) 3.696 3.853 ( 13.582 0.000 0.000) 13.582 3.924 ( -3.283 0.000 0.000) 3.283 4.352 ( -9.817 0.000 0.000) 9.817 5.352 ( 3.434 0.000 0.000) 3.434 5.464 ( -2.014 0.000 0.000) 2.014 5.756 ( 9.980 0.000 0.000) 9.980 6.027 ( -3.812 0.000 0.000) 3.812 8.054 ( 9.237 0.000 0.000) 9.237 8.640 ( -18.058 0.000 0.000) 18.058 13.120 ( 16.108 0.000 0.000) 16.108 13.825 ( -17.557 0.000 0.000) 17.557 14.345 ( 4.275 0.000 0.000) 4.275 14.531 ( -4.623 0.000 0.000) 4.623 16.642 ( 7.217 0.000 0.000) 7.217 17.033 ( -11.398 0.000 0.000) 11.398 21.163 ( 12.175 0.000 0.000) 12.175 21.578 ( -7.818 0.000 0.000) 7.818 46.821 ( 1.198 0.000 0.000) 1.198 46.889 ( -2.011 0.000 0.000) 2.011 99.443 ( 0.047 0.000 0.000) 0.047 99.448 ( -0.221 0.000 0.000) 0.221 99.709 ( 0.883 0.000 0.000) 0.883 99.761 ( -1.604 0.000 0.000) 1.604 ======================= Grid point 4 (5/175) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -9.915 0.000 0.000) 9.915 1.034 ( 9.915 0.000 0.000) 9.915 1.448 ( -14.539 0.000 0.000) 14.539 1.448 ( 14.539 0.000 0.000) 14.539 1.867 ( -8.624 0.000 0.000) 8.624 1.867 ( 8.624 0.000 0.000) 8.624 3.851 ( -3.968 0.000 0.000) 3.968 3.851 ( 3.968 0.000 0.000) 3.968 4.123 ( -12.993 0.000 0.000) 12.993 4.123 ( 12.993 0.000 0.000) 12.993 5.415 ( -2.850 0.000 0.000) 2.850 5.415 ( 2.850 0.000 0.000) 2.850 5.924 ( -6.735 0.000 0.000) 6.735 5.924 ( 6.735 0.000 0.000) 6.735 8.301 ( -15.328 0.000 0.000) 15.328 8.301 ( 15.328 0.000 0.000) 15.328 13.465 ( -18.161 0.000 0.000) 18.161 13.465 ( 18.161 0.000 0.000) 18.161 14.436 ( -4.795 0.000 0.000) 4.795 14.436 ( 4.795 0.000 0.000) 4.795 16.816 ( -10.118 0.000 0.000) 10.118 16.816 ( 10.118 0.000 0.000) 10.118 21.394 ( -10.676 0.000 0.000) 10.676 21.394 ( 10.676 0.000 0.000) 10.676 46.851 ( -1.735 0.000 0.000) 1.735 46.851 ( 1.735 0.000 0.000) 1.735 99.444 ( -0.145 0.000 0.000) 0.145 99.444 ( 0.145 0.000 0.000) 0.145 99.731 ( -1.346 0.000 0.000) 1.346 99.731 ( 1.346 0.000 0.000) 1.346 ======================= Grid point 9 (6/175) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 0.000 14.462 0.000) 14.462 0.416 ( 0.000 21.716 0.000) 21.716 0.657 ( 0.000 33.128 0.000) 33.128 1.535 ( 0.000 7.842 0.000) 7.842 2.089 ( 0.000 -1.655 0.000) 1.655 2.156 ( 0.000 2.450 0.000) 2.450 3.169 ( 0.000 -2.170 0.000) 2.170 3.729 ( 0.000 6.480 0.000) 6.480 4.163 ( 0.000 3.896 0.000) 3.896 4.587 ( 0.000 -3.318 0.000) 3.318 5.254 ( 0.000 4.868 0.000) 4.868 5.397 ( 0.000 2.252 0.000) 2.252 6.116 ( 0.000 -0.995 0.000) 0.995 7.144 ( 0.000 2.125 0.000) 2.125 7.868 ( 0.000 -1.518 0.000) 1.518 9.164 ( 0.000 -16.808 0.000) 16.808 11.698 ( 0.000 -0.120 0.000) 0.120 14.244 ( 0.000 3.422 0.000) 3.422 14.439 ( 0.000 -0.010 0.000) 0.010 15.468 ( 0.000 2.438 0.000) 2.438 16.475 ( 0.000 1.654 0.000) 1.654 17.467 ( 0.000 -0.516 0.000) 0.516 19.785 ( 0.000 -1.266 0.000) 1.266 20.676 ( 0.000 -0.054 0.000) 0.054 46.755 ( 0.000 -3.724 0.000) 3.724 46.913 ( 0.000 -5.541 0.000) 5.541 99.473 ( 0.000 1.393 0.000) 1.393 99.688 ( 0.000 -0.109 0.000) 0.109 99.835 ( 0.000 1.176 0.000) 1.176 100.721 ( 0.000 0.702 0.000) 0.702 ======================= Grid point 10 (7/175) ======================= q-point: ( 0.12 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 13.438 15.728 0.000) 20.687 0.582 ( 14.408 13.541 0.000) 19.772 0.810 ( 18.244 20.311 0.000) 27.301 1.510 ( -2.497 8.081 0.000) 8.458 2.082 ( -0.771 -1.441 0.000) 1.634 2.108 ( -4.702 2.656 0.000) 5.400 3.335 ( 12.089 -4.606 0.000) 12.936 3.738 ( 0.996 6.342 0.000) 6.420 4.215 ( 2.810 8.257 0.000) 8.722 4.561 ( -2.622 -3.273 0.000) 4.194 5.275 ( 2.068 4.796 0.000) 5.223 5.376 ( -1.201 2.108 0.000) 2.426 6.105 ( -1.076 -1.018 0.000) 1.482 6.251 ( -40.638 42.180 0.000) 58.571 7.867 ( 0.615 -2.161 0.000) 2.247 9.078 ( -8.416 -16.149 0.000) 18.210 12.259 ( 28.128 -21.886 0.000) 35.640 14.245 ( -0.654 1.216 0.000) 1.381 14.370 ( -5.980 1.723 0.000) 6.223 15.028 ( -20.593 20.192 0.000) 28.841 16.514 ( 2.676 3.616 0.000) 4.499 17.420 ( -4.719 0.724 0.000) 4.775 20.733 ( 5.602 -1.209 0.000) 5.731 20.800 ( 47.076 -53.008 0.000) 70.894 46.757 ( 0.200 -3.785 0.000) 3.790 46.903 ( -0.994 -5.458 0.000) 5.548 99.473 ( -0.018 1.507 0.000) 1.507 99.676 ( -1.416 0.305 0.000) 1.449 99.828 ( -0.726 1.330 0.000) 1.515 100.104 ( -30.424 33.128 0.000) 44.979 ======================= Grid point 11 (8/175) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 9.481 17.820 0.000) 20.185 0.878 ( 16.324 10.107 0.000) 19.199 1.252 ( 21.825 5.114 0.000) 22.416 1.436 ( -4.898 8.783 0.000) 10.056 1.975 ( -8.470 3.243 0.000) 9.069 2.055 ( -2.039 -0.905 0.000) 2.231 3.580 ( 12.652 -2.017 0.000) 12.812 3.774 ( 2.762 6.388 0.000) 6.960 4.206 ( -3.715 16.618 0.000) 17.029 4.479 ( -5.762 -3.029 0.000) 6.509 5.330 ( 3.268 4.656 0.000) 5.688 5.402 ( 3.993 -2.230 0.000) 4.573 5.828 ( -8.277 19.983 0.000) 21.629 6.071 ( -2.403 -1.306 0.000) 2.735 7.902 ( 3.251 -2.801 0.000) 4.291 8.845 ( -14.400 -14.157 0.000) 20.194 12.688 ( 18.188 -12.531 0.000) 22.087 14.107 ( -13.256 -3.303 0.000) 13.662 14.324 ( 1.684 5.042 0.000) 5.316 14.755 ( -9.458 11.795 0.000) 15.119 16.586 ( 4.769 5.568 0.000) 7.332 17.284 ( -8.656 3.382 0.000) 9.293 20.887 ( 9.458 -3.958 0.000) 10.253 21.307 ( 10.441 -33.508 0.000) 35.097 46.764 ( 0.547 -3.955 0.000) 3.993 46.876 ( -1.663 -5.230 0.000) 5.488 99.473 ( 0.083 1.891 0.000) 1.893 99.611 ( -4.895 6.608 0.000) 8.223 99.791 ( -5.056 15.220 0.000) 16.038 99.808 ( -1.186 1.773 0.000) 2.133 ======================= Grid point 12 (9/175) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 9.337 14.478 0.000) 17.227 1.197 ( 14.837 7.158 0.000) 16.473 1.321 ( -5.988 9.942 0.000) 11.606 1.611 ( 12.502 2.016 0.000) 12.664 1.785 ( -9.075 3.743 0.000) 9.816 1.993 ( -4.393 -0.279 0.000) 4.402 3.840 ( 13.140 -1.324 0.000) 13.206 3.850 ( 4.778 7.502 0.000) 8.894 4.100 ( -6.037 15.684 0.000) 16.805 4.329 ( -9.299 -2.273 0.000) 9.573 5.398 ( 3.412 4.590 0.000) 5.719 5.474 ( 1.541 0.618 0.000) 1.661 5.791 ( 3.372 3.899 0.000) 5.155 6.006 ( -4.275 -2.127 0.000) 4.775 8.012 ( 8.143 -4.324 0.000) 9.220 8.533 ( -16.252 -10.974 0.000) 19.610 13.046 ( 18.301 -6.919 0.000) 19.565 13.790 ( -17.849 -3.379 0.000) 18.166 14.383 ( 3.955 3.773 0.000) 5.466 14.599 ( -6.816 6.281 0.000) 9.269 16.708 ( 7.523 6.683 0.000) 10.063 17.089 ( -10.539 5.681 0.000) 11.973 21.089 ( 10.222 -7.406 0.000) 12.623 21.373 ( -1.916 -19.344 0.000) 19.439 46.780 ( 1.048 -4.217 0.000) 4.345 46.840 ( -1.836 -4.905 0.000) 5.238 99.478 ( 0.424 2.687 0.000) 2.721 99.531 ( -2.822 6.572 0.000) 7.153 99.755 ( -0.188 5.923 0.000) 5.926 99.784 ( -1.225 2.491 0.000) 2.776 ======================= Grid point 13 (10/175) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -8.394 11.662 0.000) 14.369 1.158 ( 8.394 11.662 0.000) 14.369 1.502 ( -13.635 5.468 0.000) 14.690 1.502 ( 13.635 5.468 0.000) 14.690 1.870 ( -8.267 0.393 0.000) 8.276 1.870 ( 8.267 0.393 0.000) 8.276 3.956 ( -5.222 9.118 0.000) 10.508 3.956 ( 5.222 9.118 0.000) 10.508 4.117 ( -11.373 0.206 0.000) 11.375 4.117 ( 11.373 0.206 0.000) 11.375 5.458 ( -2.397 4.228 0.000) 4.860 5.458 ( 2.397 4.228 0.000) 4.860 5.901 ( -6.159 -2.350 0.000) 6.592 5.901 ( 6.159 -2.350 0.000) 6.592 8.230 ( -13.573 -7.286 0.000) 15.405 8.230 ( 13.573 -7.286 0.000) 15.405 13.419 ( -19.058 -4.431 0.000) 19.566 13.419 ( 19.058 -4.431 0.000) 19.566 14.477 ( -5.443 3.969 0.000) 6.737 14.477 ( 5.443 3.969 0.000) 6.737 16.883 ( -9.883 6.792 0.000) 11.992 16.883 ( 9.883 6.792 0.000) 11.992 21.272 ( -7.681 -11.935 0.000) 14.194 21.272 ( 7.681 -11.935 0.000) 14.194 46.806 ( -1.560 -4.548 0.000) 4.808 46.806 ( 1.560 -4.548 0.000) 4.808 99.493 ( -1.190 4.166 0.000) 4.333 99.493 ( 1.190 4.166 0.000) 4.333 99.763 ( -0.818 3.602 0.000) 3.693 99.763 ( 0.818 3.602 0.000) 3.693 ======================= Grid point 18 (11/175) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 13.984 0.000) 13.984 0.837 ( 0.000 21.550 0.000) 21.550 1.266 ( 0.000 29.538 0.000) 29.538 1.727 ( 0.000 11.244 0.000) 11.244 2.048 ( 0.000 -2.393 0.000) 2.393 2.223 ( 0.000 4.382 0.000) 4.382 3.107 ( 0.000 -4.230 0.000) 4.230 3.898 ( 0.000 10.391 0.000) 10.391 4.268 ( 0.000 6.699 0.000) 6.699 4.493 ( 0.000 -6.251 0.000) 6.251 5.381 ( 0.000 7.878 0.000) 7.878 5.447 ( 0.000 2.496 0.000) 2.496 6.088 ( 0.000 -1.822 0.000) 1.822 7.207 ( 0.000 4.323 0.000) 4.323 7.827 ( 0.000 -2.623 0.000) 2.623 8.707 ( 0.000 -29.488 0.000) 29.488 11.695 ( 0.000 -0.207 0.000) 0.207 14.271 ( 0.000 -1.641 0.000) 1.641 14.499 ( 0.000 6.955 0.000) 6.955 15.535 ( 0.000 4.346 0.000) 4.346 16.520 ( 0.000 2.913 0.000) 2.913 17.453 ( 0.000 -0.961 0.000) 0.961 19.751 ( 0.000 -2.244 0.000) 2.244 20.676 ( 0.000 0.060 0.000) 0.060 46.654 ( 0.000 -6.473 0.000) 6.473 46.763 ( 0.000 -9.612 0.000) 9.612 99.500 ( 0.000 0.989 0.000) 0.989 99.685 ( 0.000 -0.132 0.000) 0.132 99.878 ( 0.000 3.355 0.000) 3.355 100.739 ( 0.000 1.167 0.000) 1.167 ======================= Grid point 19 (12/175) ======================= q-point: ( 0.12 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 16.707 9.096 0.000) 19.022 0.924 ( 8.234 19.446 0.000) 21.117 1.312 ( 4.881 27.080 0.000) 27.517 1.707 ( -2.045 11.413 0.000) 11.595 2.046 ( -0.267 -2.073 0.000) 2.090 2.181 ( -4.159 4.713 0.000) 6.286 3.251 ( 12.561 -4.688 0.000) 13.407 3.903 ( 0.721 10.150 0.000) 10.175 4.341 ( 6.444 6.021 0.000) 8.820 4.469 ( -2.453 -6.146 0.000) 6.618 5.400 ( 1.880 7.736 0.000) 7.961 5.425 ( -1.918 2.553 0.000) 3.193 6.077 ( -1.239 -1.917 0.000) 2.282 6.797 ( -32.347 17.957 0.000) 36.997 7.813 ( -0.378 -3.270 0.000) 3.292 8.638 ( -6.711 -28.463 0.000) 29.244 11.987 ( 23.219 -8.192 0.000) 24.621 14.220 ( -5.708 -3.361 0.000) 6.624 14.472 ( -2.019 8.036 0.000) 8.286 15.306 ( -17.374 10.157 0.000) 20.125 16.600 ( 6.106 5.049 0.000) 7.923 17.438 ( -1.702 1.055 0.000) 2.002 20.144 ( 30.471 -20.134 0.000) 36.522 20.703 ( 2.776 -1.761 0.000) 3.287 46.655 ( 0.045 -6.567 0.000) 6.567 46.755 ( -0.772 -9.466 0.000) 9.497 99.502 ( 0.260 1.152 0.000) 1.181 99.677 ( -0.825 -0.033 0.000) 0.826 99.874 ( -0.311 3.610 0.000) 3.623 100.498 ( -19.310 11.425 0.000) 22.437 ======================= Grid point 20 (13/175) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 12.559 9.784 0.000) 15.920 1.136 ( 12.406 15.586 0.000) 19.921 1.469 ( 10.694 17.420 0.000) 20.441 1.646 ( -4.041 11.920 0.000) 12.586 2.033 ( -1.217 -1.201 0.000) 1.710 2.063 ( -7.504 5.695 0.000) 9.421 3.530 ( 14.359 -3.337 0.000) 14.741 3.938 ( 3.107 9.949 0.000) 10.423 4.395 ( -5.063 -5.574 0.000) 7.530 4.457 ( 3.056 8.903 0.000) 9.413 5.397 ( 0.260 0.953 0.000) 0.988 5.451 ( 3.105 7.471 0.000) 8.091 6.034 ( -3.266 -2.620 0.000) 4.187 6.222 ( -22.469 19.051 0.000) 29.458 7.825 ( 1.728 -4.984 0.000) 5.275 8.457 ( -10.922 -25.269 0.000) 27.529 12.455 ( 22.780 -10.437 0.000) 25.057 14.028 ( -13.396 -4.596 0.000) 14.163 14.449 ( 0.142 7.639 0.000) 7.641 14.983 ( -14.257 10.784 0.000) 17.876 16.732 ( 7.247 9.164 0.000) 11.683 17.374 ( -4.898 5.641 0.000) 7.471 20.672 ( 19.936 -28.980 0.000) 35.175 20.785 ( 5.260 -6.274 0.000) 8.187 46.657 ( 0.253 -6.848 0.000) 6.853 46.734 ( -1.270 -9.062 0.000) 9.151 99.511 ( 0.657 1.600 0.000) 1.729 99.652 ( -1.758 0.546 0.000) 1.841 99.867 ( -0.337 4.410 0.000) 4.423 100.148 ( -13.907 16.781 0.000) 21.795 ======================= Grid point 21 (14/175) ======================= q-point: ( 0.38 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 8.199 13.581 0.000) 15.864 1.394 ( 13.166 12.405 0.000) 18.089 1.549 ( -5.601 12.622 0.000) 13.809 1.693 ( 10.199 7.364 0.000) 12.580 1.890 ( -9.472 6.860 0.000) 11.695 1.989 ( -3.416 0.056 0.000) 3.416 3.803 ( 12.874 -2.489 0.000) 13.112 4.029 ( 5.478 9.680 0.000) 11.122 4.273 ( -6.622 -2.951 0.000) 7.250 4.415 ( -6.714 14.719 0.000) 16.178 5.468 ( 6.175 -1.523 0.000) 6.360 5.518 ( 3.344 7.377 0.000) 8.099 5.913 ( -9.426 8.501 0.000) 12.693 5.943 ( -5.656 -4.377 0.000) 7.152 7.890 ( 4.918 -8.201 0.000) 9.562 8.229 ( -11.387 -19.936 0.000) 22.959 12.892 ( 21.502 -8.083 0.000) 22.972 13.706 ( -18.468 -4.927 0.000) 19.114 14.481 ( 3.115 6.105 0.000) 6.854 14.741 ( -10.158 7.847 0.000) 12.836 16.889 ( 8.559 11.728 0.000) 14.519 17.243 ( -8.042 9.903 0.000) 12.757 20.897 ( 5.418 -11.792 0.000) 12.977 20.929 ( 6.749 -24.352 0.000) 25.269 46.666 ( 0.639 -7.296 0.000) 7.324 46.708 ( -1.354 -8.492 0.000) 8.599 99.530 ( 1.286 2.187 0.000) 2.537 99.609 ( -2.412 1.817 0.000) 3.020 99.865 ( 0.217 5.917 0.000) 5.921 99.956 ( -5.996 13.004 0.000) 14.320 ======================= Grid point 22 (15/175) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -6.789 13.917 0.000) 15.485 1.423 ( 6.789 13.917 0.000) 15.485 1.649 ( -11.802 9.514 0.000) 15.159 1.649 ( 11.802 9.514 0.000) 15.159 1.889 ( -6.621 2.005 0.000) 6.918 1.889 ( 6.621 2.005 0.000) 6.918 4.026 ( -8.469 -1.989 0.000) 8.699 4.026 ( 8.469 -1.989 0.000) 8.699 4.255 ( -7.095 12.858 0.000) 14.686 4.255 ( 7.095 12.858 0.000) 14.686 5.558 ( -0.749 5.005 0.000) 5.061 5.558 ( 0.749 5.005 0.000) 5.061 5.842 ( -2.478 -2.997 0.000) 3.889 5.842 ( 2.478 -2.997 0.000) 3.889 8.025 ( -8.727 -13.555 0.000) 16.121 8.025 ( 8.727 -13.555 0.000) 16.121 13.313 ( -20.728 -6.001 0.000) 21.580 13.313 ( 20.728 -6.001 0.000) 21.580 14.576 ( -6.503 5.952 0.000) 8.816 14.576 ( 6.503 5.952 0.000) 8.816 17.068 ( -9.211 12.043 0.000) 15.162 17.068 ( 9.211 12.043 0.000) 15.162 20.973 ( -1.543 -17.778 0.000) 17.845 20.973 ( 1.543 -17.778 0.000) 17.845 46.683 ( -1.079 -7.868 0.000) 7.942 46.683 ( 1.079 -7.868 0.000) 7.942 99.563 ( -2.066 2.500 0.000) 3.243 99.563 ( 2.066 2.500 0.000) 3.243 99.883 ( -1.881 8.597 0.000) 8.801 99.883 ( 1.881 8.597 0.000) 8.801 ======================= Grid point 27 (16/175) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 0.000 12.865 0.000) 12.865 1.239 ( 0.000 19.716 0.000) 19.716 1.786 ( 0.000 24.050 0.000) 24.050 1.945 ( 0.000 10.843 0.000) 10.843 2.002 ( 0.000 -2.251 0.000) 2.251 2.319 ( 0.000 5.285 0.000) 5.285 3.009 ( 0.000 -5.697 0.000) 5.697 4.110 ( 0.000 11.069 0.000) 11.069 4.351 ( 0.000 -8.232 0.000) 8.232 4.410 ( 0.000 7.593 0.000) 7.593 5.481 ( 0.000 0.921 0.000) 0.921 5.541 ( 0.000 8.257 0.000) 8.257 6.048 ( 0.000 -2.292 0.000) 2.292 7.307 ( 0.000 5.768 0.000) 5.768 7.772 ( 0.000 -3.033 0.000) 3.033 8.068 ( 0.000 -35.322 0.000) 35.322 11.691 ( 0.000 -0.239 0.000) 0.239 14.209 ( 0.000 -4.032 0.000) 4.032 14.669 ( 0.000 9.561 0.000) 9.561 15.630 ( 0.000 5.226 0.000) 5.226 16.583 ( 0.000 3.449 0.000) 3.449 17.431 ( 0.000 -1.190 0.000) 1.190 19.702 ( 0.000 -2.677 0.000) 2.677 20.679 ( 0.000 0.280 0.000) 0.280 46.516 ( 0.000 -7.512 0.000) 7.512 46.558 ( 0.000 -11.122 0.000) 11.122 99.505 ( 0.000 -0.373 0.000) 0.373 99.683 ( 0.000 -0.065 0.000) 0.065 99.963 ( 0.000 5.230 0.000) 5.230 100.763 ( 0.000 1.272 0.000) 1.272 ======================= Grid point 28 (17/175) ======================= q-point: ( 0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 11.910 9.606 0.000) 15.301 1.297 ( 5.651 18.661 0.000) 19.498 1.798 ( 1.182 22.557 0.000) 22.588 1.918 ( -2.437 8.689 0.000) 9.025 2.015 ( 0.904 0.196 0.000) 0.925 2.283 ( -3.401 5.732 0.000) 6.665 3.149 ( 12.769 -5.820 0.000) 14.033 4.110 ( 0.276 10.774 0.000) 10.778 4.330 ( -2.121 -8.043 0.000) 8.318 4.461 ( 4.865 6.270 0.000) 7.936 5.461 ( -1.936 0.981 0.000) 2.170 5.557 ( 1.582 8.063 0.000) 8.216 6.033 ( -1.675 -2.573 0.000) 3.070 7.055 ( -22.955 10.229 0.000) 25.131 7.745 ( -1.790 -3.670 0.000) 4.083 8.020 ( -4.533 -34.170 0.000) 34.469 11.883 ( 17.384 -3.337 0.000) 17.701 14.141 ( -6.816 -4.337 0.000) 8.079 14.646 ( -2.039 9.330 0.000) 9.550 15.467 ( -13.896 7.027 0.000) 15.571 16.704 ( 10.189 5.575 0.000) 11.614 17.458 ( 2.207 0.943 0.000) 2.400 19.874 ( 15.388 -9.716 0.000) 18.198 20.670 ( -0.739 -1.557 0.000) 1.724 46.514 ( -0.150 -7.612 0.000) 7.614 46.553 ( -0.460 -10.949 0.000) 10.958 99.511 ( 0.596 -0.177 0.000) 0.621 99.677 ( -0.640 0.012 0.000) 0.640 99.965 ( 0.180 5.451 0.000) 5.454 100.645 ( -10.715 4.997 0.000) 11.823 ======================= Grid point 29 (18/175) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 13.296 5.996 0.000) 14.585 1.449 ( 9.225 16.156 0.000) 18.604 1.835 ( 2.631 18.346 0.000) 18.534 1.854 ( -3.882 7.910 0.000) 8.812 2.028 ( 0.189 1.967 0.000) 1.976 2.188 ( -6.104 7.033 0.000) 9.313 3.451 ( 16.076 -4.713 0.000) 16.753 4.134 ( 2.107 9.362 0.000) 9.596 4.273 ( -2.960 -6.234 0.000) 6.901 4.579 ( 5.996 4.577 0.000) 7.543 5.414 ( -2.318 0.335 0.000) 2.343 5.602 ( 2.886 7.718 0.000) 8.240 5.970 ( -4.966 -3.988 0.000) 6.369 6.536 ( -26.104 13.413 0.000) 29.348 7.716 ( -1.093 -6.178 0.000) 6.274 7.907 ( -6.284 -30.457 0.000) 31.098 12.296 ( 22.652 -6.126 0.000) 23.466 13.937 ( -13.592 -4.599 0.000) 14.349 14.606 ( -1.410 8.220 0.000) 8.340 15.163 ( -15.340 7.973 0.000) 17.289 16.926 ( 11.449 10.536 0.000) 15.559 17.492 ( 0.485 6.232 0.000) 6.251 20.213 ( 16.597 -18.919 0.000) 25.168 20.659 ( -0.251 -6.435 0.000) 6.440 46.511 ( -0.134 -7.918 0.000) 7.919 46.541 ( -0.721 -10.470 0.000) 10.495 99.529 ( 1.169 0.296 0.000) 1.205 99.658 ( -1.219 0.247 0.000) 1.243 99.973 ( 0.748 6.169 0.000) 6.214 100.403 ( -12.192 9.906 0.000) 15.709 ======================= Grid point 30 (19/175) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 10.370 5.581 0.000) 11.777 1.645 ( 9.702 12.687 0.000) 15.972 1.766 ( -4.654 8.493 0.000) 9.685 1.900 ( 3.667 12.458 0.000) 12.986 2.017 ( -1.414 3.783 0.000) 4.039 2.043 ( -8.364 8.951 0.000) 12.251 3.746 ( 13.128 -3.254 0.000) 13.525 4.115 ( -5.325 -2.565 0.000) 5.910 4.304 ( 7.303 7.732 0.000) 10.636 4.634 ( -2.157 8.031 0.000) 8.316 5.416 ( 4.021 -3.690 0.000) 5.457 5.666 ( 2.684 7.396 0.000) 7.868 5.836 ( -7.372 -6.616 0.000) 9.906 6.096 ( -17.300 9.795 0.000) 19.880 7.705 ( 0.105 -10.545 0.000) 10.545 7.793 ( -4.748 -24.154 0.000) 24.616 12.754 ( 23.058 -6.002 0.000) 23.826 13.611 ( -18.864 -4.653 0.000) 19.429 14.608 ( 1.963 6.698 0.000) 6.980 14.886 ( -12.074 6.932 0.000) 13.922 17.145 ( 10.410 14.282 0.000) 17.673 17.457 ( -4.136 11.770 0.000) 12.476 20.485 ( 10.279 -20.931 0.000) 23.319 20.657 ( -0.359 -12.518 0.000) 12.523 46.510 ( 0.087 -8.418 0.000) 8.419 46.527 ( -0.689 -9.798 0.000) 9.822 99.557 ( 1.659 0.752 0.000) 1.821 99.629 ( -1.694 0.607 0.000) 1.799 100.000 ( 2.093 7.496 0.000) 7.783 100.193 ( -8.528 10.869 0.000) 13.815 ======================= Grid point 31 (20/175) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( -7.227 6.614 0.000) 9.797 1.629 ( 7.227 6.614 0.000) 9.797 1.861 ( -9.789 11.379 0.000) 15.010 1.861 ( 9.789 11.379 0.000) 15.010 1.970 ( -3.153 7.065 0.000) 7.737 1.970 ( 3.153 7.065 0.000) 7.737 3.967 ( -9.221 -3.486 0.000) 9.857 3.967 ( 9.221 -3.486 0.000) 9.857 4.494 ( -10.158 11.055 0.000) 15.013 4.494 ( 10.158 11.055 0.000) 15.013 5.573 ( -10.027 -4.771 0.000) 11.104 5.573 ( 10.027 -4.771 0.000) 11.104 5.847 ( -8.109 4.477 0.000) 9.263 5.847 ( 8.109 4.477 0.000) 9.263 7.725 ( -2.088 -16.814 0.000) 16.943 7.725 ( 2.088 -16.814 0.000) 16.943 13.203 ( -21.878 -5.116 0.000) 22.468 13.203 ( 21.878 -5.116 0.000) 22.468 14.695 ( -6.999 6.118 0.000) 9.296 14.695 ( 6.999 6.118 0.000) 9.296 17.332 ( -8.143 14.796 0.000) 16.889 17.332 ( 8.143 14.796 0.000) 16.889 20.622 ( -3.781 -17.872 0.000) 18.268 20.622 ( 3.781 -17.872 0.000) 18.268 46.515 ( -0.421 -9.073 0.000) 9.083 46.515 ( 0.421 -9.073 0.000) 9.083 99.593 ( -1.886 0.872 0.000) 2.078 99.593 ( 1.886 0.872 0.000) 2.078 100.064 ( -4.650 9.353 0.000) 10.445 100.064 ( 4.650 9.353 0.000) 10.445 ======================= Grid point 36 (21/175) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 0.000 10.551 0.000) 10.551 1.585 ( 0.000 15.705 0.000) 15.705 1.964 ( 0.000 -1.623 0.000) 1.623 2.132 ( 0.000 8.259 0.000) 8.259 2.185 ( 0.000 17.001 0.000) 17.001 2.419 ( 0.000 4.842 0.000) 4.842 2.895 ( 0.000 -5.871 0.000) 5.871 4.187 ( 0.000 -8.365 0.000) 8.365 4.308 ( 0.000 9.044 0.000) 9.044 4.548 ( 0.000 6.427 0.000) 6.427 5.483 ( 0.000 -0.641 0.000) 0.641 5.686 ( 0.000 6.466 0.000) 6.466 6.003 ( 0.000 -2.198 0.000) 2.198 7.398 ( 0.000 -32.376 0.000) 32.376 7.418 ( 0.000 5.422 0.000) 5.422 7.715 ( 0.000 -2.661 0.000) 2.661 11.686 ( 0.000 -0.207 0.000) 0.207 14.132 ( 0.000 -3.595 0.000) 3.595 14.843 ( 0.000 8.063 0.000) 8.063 15.728 ( 0.000 4.716 0.000) 4.716 16.647 ( 0.000 3.069 0.000) 3.069 17.409 ( 0.000 -1.076 0.000) 1.076 19.652 ( 0.000 -2.402 0.000) 2.402 20.686 ( 0.000 0.396 0.000) 0.396 46.353 ( 0.000 -9.653 0.000) 9.653 46.377 ( 0.000 -6.539 0.000) 6.539 99.491 ( 0.000 -0.972 0.000) 0.972 99.683 ( 0.000 0.017 0.000) 0.017 100.066 ( 0.000 5.046 0.000) 5.046 100.786 ( 0.000 1.039 0.000) 1.039 ======================= Grid point 37 (22/175) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 7.972 8.596 0.000) 11.723 1.627 ( 4.097 15.031 0.000) 15.579 1.950 ( -1.389 -1.265 0.000) 1.879 2.135 ( 0.256 8.005 0.000) 8.009 2.166 ( -1.609 15.240 0.000) 15.325 2.394 ( -2.401 5.445 0.000) 5.951 3.036 ( 13.129 -5.468 0.000) 14.222 4.170 ( -1.727 -8.103 0.000) 8.285 4.303 ( -0.096 8.799 0.000) 8.800 4.576 ( 2.746 5.442 0.000) 6.095 5.463 ( -2.012 -0.718 0.000) 2.136 5.698 ( 1.232 6.273 0.000) 6.393 5.980 ( -2.668 -2.850 0.000) 3.904 7.219 ( -18.924 6.952 0.000) 20.160 7.374 ( -2.142 -31.130 0.000) 31.203 7.676 ( -3.381 -3.353 0.000) 4.762 11.839 ( 14.409 -1.515 0.000) 14.489 14.063 ( -6.996 -3.622 0.000) 7.878 14.814 ( -2.681 7.751 0.000) 8.202 15.585 ( -12.564 5.253 0.000) 13.618 16.807 ( 14.040 4.907 0.000) 14.873 17.473 ( 5.876 0.615 0.000) 5.908 19.730 ( 7.401 -5.712 0.000) 9.349 20.645 ( -3.870 -0.982 0.000) 3.993 46.351 ( -0.140 -9.498 0.000) 9.499 46.374 ( -0.331 -6.620 0.000) 6.629 99.500 ( 0.959 -0.784 0.000) 1.239 99.678 ( -0.514 0.072 0.000) 0.519 100.071 ( 0.524 5.170 0.000) 5.196 100.715 ( -6.704 2.602 0.000) 7.191 ======================= Grid point 38 (23/175) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 10.632 5.275 0.000) 11.868 1.737 ( 6.560 13.026 0.000) 14.585 1.910 ( -2.549 -0.069 0.000) 2.550 2.134 ( -1.417 12.141 0.000) 12.223 2.140 ( 0.184 7.541 0.000) 7.544 2.326 ( -4.397 6.786 0.000) 8.086 3.358 ( 17.661 -4.534 0.000) 18.234 4.118 ( -3.501 -6.765 0.000) 7.618 4.332 ( 3.775 8.069 0.000) 8.908 4.653 ( 4.836 3.309 0.000) 5.859 5.403 ( -3.890 -1.363 0.000) 4.122 5.736 ( 2.653 5.880 0.000) 6.451 5.880 ( -7.799 -5.266 0.000) 9.410 6.750 ( -25.901 8.923 0.000) 27.395 7.335 ( -1.161 -27.148 0.000) 27.173 7.595 ( -4.586 -6.057 0.000) 7.597 12.209 ( 21.606 -3.136 0.000) 21.832 13.857 ( -13.526 -3.557 0.000) 13.986 14.754 ( -2.747 6.824 0.000) 7.356 15.294 ( -15.543 5.591 0.000) 16.518 17.124 ( 16.416 9.569 0.000) 19.002 17.605 ( 6.226 5.199 0.000) 8.111 19.918 ( 10.803 -12.016 0.000) 16.158 20.547 ( -5.662 -4.969 0.000) 7.533 46.348 ( -0.159 -9.072 0.000) 9.073 46.365 ( -0.503 -6.869 0.000) 6.888 99.527 ( 1.676 -0.334 0.000) 1.709 99.663 ( -1.006 0.205 0.000) 1.027 100.090 ( 1.510 5.572 0.000) 5.773 100.547 ( -9.419 5.411 0.000) 10.863 ======================= Grid point 39 (24/175) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 9.628 2.933 0.000) 10.065 1.810 ( -3.067 2.259 0.000) 3.810 1.911 ( 6.118 9.561 0.000) 11.351 2.112 ( -1.068 9.032 0.000) 9.095 2.141 ( -0.050 7.596 0.000) 7.596 2.223 ( -5.610 8.761 0.000) 10.403 3.683 ( 14.072 -3.082 0.000) 14.405 4.032 ( -5.179 -4.680 0.000) 6.980 4.468 ( 9.685 7.968 0.000) 12.541 4.744 ( 2.632 3.941 0.000) 4.739 5.330 ( -1.795 -4.988 0.000) 5.301 5.669 ( -12.872 -8.694 0.000) 15.533 5.811 ( 5.182 5.555 0.000) 7.597 6.273 ( -20.487 8.135 0.000) 22.043 7.342 ( 1.997 -21.170 0.000) 21.264 7.500 ( -4.880 -10.165 0.000) 11.276 12.663 ( 23.435 -3.476 0.000) 23.691 13.533 ( -18.843 -3.355 0.000) 19.140 14.730 ( 0.822 5.644 0.000) 5.704 15.004 ( -12.872 5.178 0.000) 13.874 17.421 ( 12.855 13.697 0.000) 18.784 17.680 ( 0.654 10.772 0.000) 10.792 20.130 ( 9.944 -15.683 0.000) 18.569 20.431 ( -5.950 -10.423 0.000) 12.001 46.346 ( -0.014 -8.479 0.000) 8.479 46.355 ( -0.452 -7.288 0.000) 7.302 99.564 ( 2.002 0.115 0.000) 2.006 99.638 ( -1.497 0.334 0.000) 1.534 100.136 ( 3.259 6.259 0.000) 7.056 100.366 ( -8.367 6.972 0.000) 10.891 ======================= Grid point 40 (25/175) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( -7.193 1.663 0.000) 7.382 1.700 ( 7.193 1.663 0.000) 7.382 2.050 ( -6.180 8.441 0.000) 10.462 2.050 ( 6.180 8.441 0.000) 10.462 2.146 ( -1.134 9.177 0.000) 9.247 2.146 ( 1.134 9.177 0.000) 9.247 3.903 ( -8.285 -2.990 0.000) 8.808 3.903 ( 8.285 -2.990 0.000) 8.808 4.676 ( -9.217 8.000 0.000) 12.205 4.676 ( 9.217 8.000 0.000) 12.205 5.416 ( -10.509 -10.202 0.000) 14.647 5.416 ( 10.509 -10.202 0.000) 14.647 5.963 ( -10.909 6.264 0.000) 12.580 5.963 ( 10.909 6.264 0.000) 12.580 7.407 ( -4.224 -15.223 0.000) 15.798 7.407 ( 4.224 -15.223 0.000) 15.798 13.121 ( -22.265 -3.314 0.000) 22.511 13.121 ( 22.265 -3.314 0.000) 22.511 14.804 ( -6.941 4.980 0.000) 8.543 14.804 ( 6.941 4.980 0.000) 8.543 17.619 ( -6.720 14.265 0.000) 15.769 17.619 ( 6.720 14.265 0.000) 15.769 20.302 ( -7.346 -14.799 0.000) 16.522 20.302 ( 7.346 -14.799 0.000) 16.522 46.348 ( -0.235 -7.847 0.000) 7.851 46.348 ( 0.235 -7.847 0.000) 7.851 99.604 ( -1.901 0.344 0.000) 1.932 99.604 ( 1.901 0.344 0.000) 1.932 100.225 ( -5.762 6.969 0.000) 9.042 100.225 ( 5.762 6.969 0.000) 9.042 ======================= Grid point 45 (26/175) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 0.000 6.282 0.000) 6.282 1.829 ( 0.000 9.075 0.000) 9.075 1.940 ( 0.000 -0.822 0.000) 0.822 2.256 ( 0.000 4.397 0.000) 4.397 2.433 ( 0.000 8.181 0.000) 8.181 2.500 ( 0.000 3.567 0.000) 3.567 2.796 ( 0.000 -3.975 0.000) 3.975 4.047 ( 0.000 -5.587 0.000) 5.587 4.447 ( 0.000 5.073 0.000) 5.073 4.648 ( 0.000 3.645 0.000) 3.645 5.465 ( 0.000 -0.900 0.000) 0.900 5.783 ( 0.000 3.480 0.000) 3.480 5.967 ( 0.000 -1.386 0.000) 1.386 6.879 ( 0.000 -19.763 0.000) 19.763 7.505 ( 0.000 3.276 0.000) 3.276 7.673 ( 0.000 -1.610 0.000) 1.610 11.683 ( 0.000 -0.119 0.000) 0.119 14.077 ( 0.000 -2.040 0.000) 2.040 14.967 ( 0.000 4.533 0.000) 4.533 15.803 ( 0.000 2.807 0.000) 2.807 16.695 ( 0.000 1.810 0.000) 1.810 17.392 ( 0.000 -0.633 0.000) 0.633 19.614 ( 0.000 -1.426 0.000) 1.426 20.693 ( 0.000 0.284 0.000) 0.284 46.202 ( 0.000 -5.582 0.000) 5.582 46.275 ( 0.000 -3.790 0.000) 3.790 99.473 ( 0.000 -0.704 0.000) 0.704 99.684 ( 0.000 0.040 0.000) 0.040 100.146 ( 0.000 3.003 0.000) 3.003 100.802 ( 0.000 0.574 0.000) 0.574 ======================= Grid point 46 (27/175) ======================= q-point: ( 0.12 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 5.572 5.360 0.000) 7.732 1.858 ( 2.680 8.193 0.000) 8.620 1.931 ( -0.722 -0.299 0.000) 0.781 2.258 ( 0.123 4.381 0.000) 4.382 2.383 ( -3.847 7.443 0.000) 8.378 2.478 ( -1.947 2.591 0.000) 3.241 2.954 ( 14.007 -2.662 0.000) 14.258 4.034 ( -1.198 -5.385 0.000) 5.516 4.439 ( -0.386 4.986 0.000) 5.001 4.662 ( 1.438 3.209 0.000) 3.516 5.443 ( -2.306 -1.057 0.000) 2.536 5.793 ( 0.950 3.398 0.000) 3.528 5.927 ( -4.407 -2.384 0.000) 5.011 6.879 ( 0.373 -18.551 0.000) 18.555 7.325 ( -17.187 3.919 0.000) 17.628 7.621 ( -4.928 -2.232 0.000) 5.410 11.819 ( 13.095 -0.613 0.000) 13.109 14.007 ( -6.959 -2.015 0.000) 7.245 14.933 ( -3.171 4.354 0.000) 5.387 15.666 ( -12.166 2.944 0.000) 12.517 16.885 ( 16.927 2.908 0.000) 17.175 17.481 ( 8.414 0.282 0.000) 8.418 19.647 ( 3.291 -2.878 0.000) 4.372 20.632 ( -5.932 -0.428 0.000) 5.947 46.203 ( 0.101 -5.490 0.000) 5.491 46.270 ( -0.456 -3.835 0.000) 3.862 99.486 ( 1.245 -0.591 0.000) 1.378 99.679 ( -0.437 0.068 0.000) 0.442 100.153 ( 0.689 3.051 0.000) 3.128 100.751 ( -4.918 1.180 0.000) 5.058 ======================= Grid point 47 (28/175) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 8.131 3.461 0.000) 8.837 1.877 ( -1.844 0.278 0.000) 1.865 1.965 ( 4.863 6.822 0.000) 8.377 2.259 ( 0.019 4.291 0.000) 4.291 2.310 ( -3.244 6.425 0.000) 7.198 2.424 ( -3.419 2.773 0.000) 4.402 3.290 ( 18.450 -2.269 0.000) 18.589 4.003 ( -1.899 -4.556 0.000) 4.936 4.461 ( 3.425 4.849 0.000) 5.936 4.708 ( 3.368 2.191 0.000) 4.018 5.370 ( -5.182 -1.713 0.000) 5.458 5.770 ( -10.581 -4.668 0.000) 11.565 5.829 ( 1.821 2.807 0.000) 3.346 6.884 ( -25.208 4.961 0.000) 25.692 6.914 ( 3.435 -15.310 0.000) 15.690 7.493 ( -7.528 -4.137 0.000) 8.590 12.167 ( 20.929 -1.284 0.000) 20.968 13.804 ( -13.347 -1.905 0.000) 13.483 14.860 ( -3.620 3.857 0.000) 5.290 15.378 ( -15.667 2.996 0.000) 15.951 17.278 ( 20.738 5.890 0.000) 21.559 17.685 ( 10.697 2.931 0.000) 11.092 19.742 ( 6.179 -6.243 0.000) 8.784 20.472 ( -9.653 -2.644 0.000) 10.009 46.206 ( 0.260 -5.240 0.000) 5.246 46.258 ( -0.761 -3.972 0.000) 4.044 99.520 ( 2.080 -0.316 0.000) 2.104 99.666 ( -0.907 0.130 0.000) 0.916 100.177 ( 1.866 3.203 0.000) 3.707 100.621 ( -7.650 2.419 0.000) 8.024 ======================= Grid point 48 (29/175) ======================= q-point: ( 0.38 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 7.872 1.677 0.000) 8.049 1.817 ( -4.001 -0.335 0.000) 4.015 2.079 ( 6.165 6.772 0.000) 9.158 2.255 ( -2.375 5.904 0.000) 6.364 2.260 ( 0.140 4.110 0.000) 4.113 2.345 ( -4.335 3.359 0.000) 5.484 3.635 ( 15.011 -1.751 0.000) 15.113 3.955 ( -3.156 -2.932 0.000) 4.308 4.597 ( 10.225 5.126 0.000) 11.438 4.804 ( 6.058 2.481 0.000) 6.546 5.235 ( -7.744 -4.373 0.000) 8.893 5.495 ( -15.807 -8.042 0.000) 17.736 5.900 ( 5.353 3.294 0.000) 6.285 6.401 ( -21.697 4.834 0.000) 22.229 7.016 ( 6.670 -11.811 0.000) 13.564 7.333 ( -8.372 -6.524 0.000) 10.613 12.616 ( 23.419 -1.501 0.000) 23.467 13.484 ( -18.632 -1.707 0.000) 18.710 14.817 ( 0.013 3.226 0.000) 3.226 15.083 ( -13.170 2.817 0.000) 13.468 17.648 ( 15.272 8.932 0.000) 17.692 17.853 ( 5.073 6.623 0.000) 8.343 19.887 ( 8.318 -9.060 0.000) 12.299 20.268 ( -10.462 -6.071 0.000) 12.096 46.214 ( 0.485 -4.893 0.000) 4.917 46.241 ( -0.838 -4.207 0.000) 4.289 99.565 ( 2.307 -0.034 0.000) 2.307 99.643 ( -1.455 0.173 0.000) 1.465 100.231 ( 3.724 3.442 0.000) 5.071 100.465 ( -7.687 3.339 0.000) 8.381 ======================= Grid point 49 (30/175) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -6.124 0.381 0.000) 6.136 1.717 ( 6.124 0.381 0.000) 6.136 2.193 ( -4.667 6.109 0.000) 7.688 2.193 ( 4.667 6.109 0.000) 7.688 2.275 ( -1.914 3.785 0.000) 4.242 2.275 ( 1.914 3.785 0.000) 4.242 3.857 ( -7.449 -1.606 0.000) 7.620 3.857 ( 7.449 -1.606 0.000) 7.620 4.818 ( -8.643 6.935 0.000) 11.081 4.818 ( 8.643 6.935 0.000) 11.081 5.210 ( -9.600 -10.455 0.000) 14.194 5.210 ( 9.600 -10.455 0.000) 14.194 6.065 ( -12.011 3.878 0.000) 12.621 6.065 ( 12.011 3.878 0.000) 12.621 7.167 ( -8.183 -9.000 0.000) 12.164 7.167 ( 8.183 -9.000 0.000) 12.164 13.074 ( -22.243 -1.552 0.000) 22.297 13.074 ( 22.243 -1.552 0.000) 22.297 14.881 ( -6.715 2.812 0.000) 7.280 14.881 ( 6.715 2.812 0.000) 7.280 17.855 ( -5.207 9.344 0.000) 10.696 17.855 ( 5.207 9.344 0.000) 10.696 20.067 ( -9.650 -8.982 0.000) 13.183 20.067 ( 9.650 -8.982 0.000) 13.183 46.226 ( -0.714 -4.527 0.000) 4.583 46.226 ( 0.714 -4.527 0.000) 4.583 99.608 ( -2.007 0.135 0.000) 2.011 99.608 ( 2.007 0.135 0.000) 2.011 100.328 ( -5.958 3.600 0.000) 6.961 100.328 ( 5.958 3.600 0.000) 6.961 ======================= Grid point 54 (31/175) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.497 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.817 ( 0.000 0.000 0.000) 0.000 5.953 ( 0.000 0.000 0.000) 0.000 6.681 ( 0.000 0.000 0.000) 0.000 7.538 ( 0.000 0.000 0.000) 0.000 7.657 ( 0.000 0.000 0.000) 0.000 11.682 ( 0.000 0.000 0.000) 0.000 14.057 ( 0.000 0.000 0.000) 0.000 15.012 ( 0.000 0.000 0.000) 0.000 15.831 ( 0.000 0.000 0.000) 0.000 16.713 ( 0.000 0.000 0.000) 0.000 17.386 ( 0.000 0.000 0.000) 0.000 19.600 ( 0.000 0.000 0.000) 0.000 20.696 ( 0.000 0.000 0.000) 0.000 46.147 ( 0.000 0.000 0.000) 0.000 46.237 ( 0.000 0.000 0.000) 0.000 99.466 ( 0.000 0.000 0.000) 0.000 99.684 ( 0.000 0.000 0.000) 0.000 100.176 ( 0.000 0.000 0.000) 0.000 100.808 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 56 (32/175) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 4.768 0.000 0.000) 4.768 1.911 ( -1.248 0.000 0.000) 1.248 1.957 ( 2.869 0.000 0.000) 2.869 2.300 ( 0.094 0.000 0.000) 0.094 2.468 ( -5.019 0.000 0.000) 5.019 2.486 ( -1.556 -0.000 0.000) 1.556 2.931 ( 14.468 0.000 0.000) 14.468 3.979 ( -0.962 0.000 0.000) 0.962 4.488 ( -0.443 0.000 0.000) 0.443 4.694 ( 1.057 0.000 0.000) 1.057 5.431 ( -2.502 0.000 0.000) 2.502 5.826 ( 0.949 0.000 0.000) 0.949 5.900 ( -5.680 0.000 0.000) 5.680 6.695 ( 1.748 0.000 0.000) 1.748 7.364 ( -16.588 0.000 0.000) 16.588 7.597 ( -5.662 0.000 0.000) 5.662 11.813 ( 12.728 0.000 0.000) 12.728 13.987 ( -6.925 0.000 0.000) 6.925 14.976 ( -3.345 0.000 0.000) 3.345 15.695 ( -12.088 0.000 0.000) 12.088 16.914 ( 18.020 0.000 0.000) 18.020 17.484 ( 9.312 0.000 0.000) 9.312 19.619 ( 1.970 0.000 0.000) 1.970 20.628 ( -6.639 0.000 0.000) 6.639 46.149 ( 0.190 0.000 0.000) 0.190 46.232 ( -0.500 0.000 0.000) 0.500 99.480 ( 1.353 0.000 0.000) 1.353 99.680 ( -0.412 0.000 0.000) 0.412 100.183 ( 0.734 0.000 0.000) 0.734 100.762 ( -4.403 0.000 0.000) 4.403 ======================= Grid point 58 (33/175) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 7.137 0.000 0.000) 7.137 1.874 ( -2.431 0.000 0.000) 2.431 2.038 ( 5.049 0.000 0.000) 5.049 2.301 ( -0.087 0.000 0.000) 0.087 2.381 ( -3.618 0.000 0.000) 3.618 2.440 ( -3.075 0.000 0.000) 3.075 3.269 ( 18.476 0.000 0.000) 18.476 3.957 ( -1.231 0.000 0.000) 1.231 4.509 ( 3.442 0.000 0.000) 3.442 4.730 ( 2.918 0.000 0.000) 2.918 5.351 ( -5.808 0.000 0.000) 5.808 5.716 ( -12.854 0.000 0.000) 12.854 5.858 ( 2.391 0.000 0.000) 2.391 6.764 ( 5.312 0.000 0.000) 5.312 6.934 ( -24.915 0.000 0.000) 24.915 7.450 ( -8.674 0.000 0.000) 8.674 12.155 ( 20.719 0.000 0.000) 20.719 13.785 ( -13.260 0.000 0.000) 13.260 14.898 ( -3.920 0.000 0.000) 3.920 15.407 ( -15.724 0.000 0.000) 15.724 17.337 ( 22.537 0.000 0.000) 22.537 17.714 ( 12.398 0.000 0.000) 12.398 19.681 ( 4.359 0.000 0.000) 4.359 20.446 ( -11.133 0.000 0.000) 11.133 46.154 ( 0.415 0.000 0.000) 0.415 46.218 ( -0.853 0.000 0.000) 0.853 99.517 ( 2.234 0.000 0.000) 2.234 99.667 ( -0.878 0.000 0.000) 0.878 100.209 ( 1.960 0.000 0.000) 1.960 100.644 ( -7.069 0.000 0.000) 7.069 ======================= Grid point 60 (34/175) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 7.047 0.000 0.000) 7.047 1.813 ( -3.790 0.000 0.000) 3.790 2.149 ( 5.874 0.000 0.000) 5.874 2.298 ( -0.126 0.000 0.000) 0.126 2.325 ( -1.975 0.000 0.000) 1.975 2.364 ( -4.468 0.000 0.000) 4.468 3.618 ( 15.307 0.000 0.000) 15.307 3.926 ( -2.230 0.000 0.000) 2.230 4.651 ( 10.927 0.000 0.000) 10.927 4.832 ( 8.063 0.000 0.000) 8.063 5.187 ( -11.000 0.000 0.000) 11.000 5.407 ( -17.372 0.000 0.000) 17.372 5.932 ( 5.527 0.000 0.000) 5.527 6.449 ( -22.074 0.000 0.000) 22.074 6.901 ( 8.143 0.000 0.000) 8.143 7.267 ( -9.543 0.000 0.000) 9.543 12.601 ( 23.382 0.000 0.000) 23.382 13.467 ( -18.522 0.000 0.000) 18.522 14.849 ( -0.276 0.000 0.000) 0.276 15.110 ( -13.247 0.000 0.000) 13.247 17.739 ( 16.394 0.000 0.000) 16.394 17.919 ( 6.983 0.000 0.000) 6.983 19.797 ( 7.412 0.000 0.000) 7.412 20.208 ( -12.323 0.000 0.000) 12.323 46.165 ( 0.669 0.000 0.000) 0.669 46.200 ( -0.978 0.000 0.000) 0.978 99.564 ( 2.427 0.000 0.000) 2.427 99.644 ( -1.451 0.000 0.000) 1.451 100.265 ( 3.829 0.000 0.000) 3.829 100.497 ( -7.387 0.000 0.000) 7.387 ======================= Grid point 62 (35/175) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( -5.581 0.000 0.000) 5.581 1.720 ( 5.581 0.000 0.000) 5.581 2.264 ( -5.528 0.000 0.000) 5.528 2.264 ( 5.528 0.000 0.000) 5.528 2.301 ( -0.562 0.000 0.000) 0.562 2.301 ( 0.562 0.000 0.000) 0.562 3.842 ( -7.134 0.000 0.000) 7.134 3.842 ( 7.134 0.000 0.000) 7.134 4.920 ( -14.901 0.000 0.000) 14.901 4.920 ( 14.901 0.000 0.000) 14.901 5.069 ( -15.453 -0.000 0.000) 15.453 5.069 ( 15.453 0.000 0.000) 15.453 6.104 ( -12.488 0.000 0.000) 12.488 6.104 ( 12.488 0.000 0.000) 12.488 7.077 ( -9.374 0.000 0.000) 9.374 7.077 ( 9.374 0.000 0.000) 9.374 13.059 ( -22.187 0.000 0.000) 22.187 13.059 ( 22.187 0.000 0.000) 22.187 14.909 ( -6.609 0.000 0.000) 6.609 14.909 ( 6.609 0.000 0.000) 6.609 17.950 ( -4.462 0.000 0.000) 4.462 17.950 ( 4.462 0.000 0.000) 4.462 19.976 ( -10.573 0.000 0.000) 10.573 19.976 ( 10.573 0.000 0.000) 10.573 46.181 ( -0.889 0.000 0.000) 0.889 46.181 ( 0.889 0.000 0.000) 0.889 99.609 ( -2.058 0.000 0.000) 2.058 99.609 ( 2.058 0.000 0.000) 2.058 100.363 ( -5.944 0.000 0.000) 5.944 100.363 ( 5.944 0.000 0.000) 5.944 ======================= Grid point 117 (36/175) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 0.000 0.000 19.798) 19.798 0.454 ( 0.000 0.000 21.786) 21.786 0.747 ( 0.000 0.000 35.629) 35.629 1.496 ( 0.000 0.000 3.850) 3.850 2.070 ( 0.000 0.000 -3.400) 3.400 2.171 ( 0.000 0.000 3.629) 3.629 3.191 ( 0.000 0.000 0.110) 0.110 3.707 ( 0.000 0.000 3.984) 3.984 4.016 ( 0.000 0.000 -0.262) 0.262 4.136 ( 0.000 0.000 1.079) 1.079 5.221 ( 0.000 0.000 1.446) 1.446 5.537 ( 0.000 0.000 1.931) 1.931 5.743 ( 0.000 0.000 -9.159) 9.159 6.113 ( 0.000 0.000 -1.196) 1.196 7.894 ( 0.000 0.000 0.935) 0.935 10.150 ( 0.000 0.000 -4.722) 4.722 11.699 ( 0.000 0.000 -0.027) 0.027 14.147 ( 0.000 0.000 -5.304) 5.304 14.615 ( 0.000 0.000 -7.368) 7.368 14.713 ( 0.000 0.000 -3.068) 3.068 16.477 ( 0.000 0.000 1.817) 1.817 17.433 ( 0.000 0.000 -3.810) 3.810 19.767 ( 0.000 0.000 -2.791) 2.791 20.708 ( 0.000 0.000 2.831) 2.831 46.795 ( 0.000 0.000 0.272) 0.272 47.475 ( 0.000 0.000 -1.369) 1.369 99.443 ( 0.000 0.000 -0.038) 0.038 99.458 ( 0.000 0.000 -0.022) 0.022 99.720 ( 0.000 0.000 2.881) 2.881 101.022 ( 0.000 0.000 0.388) 0.388 ======================= Grid point 118 (37/175) ======================= q-point: ( 0.12 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 7.695 0.000 18.199) 19.759 0.581 ( 13.051 0.000 13.958) 19.109 0.964 ( 18.926 0.000 25.426) 31.697 1.472 ( -2.505 0.000 4.094) 4.800 2.055 ( -2.727 0.000 -2.806) 3.913 2.139 ( -2.561 0.000 3.926) 4.688 3.359 ( 10.766 0.000 -4.251) 11.575 3.715 ( 0.853 0.000 3.748) 3.844 4.008 ( -0.836 0.000 -0.105) 0.843 4.368 ( 14.181 0.000 -7.154) 15.883 5.244 ( 2.191 0.000 1.519) 2.666 5.513 ( -10.507 0.000 0.180) 10.508 5.532 ( -0.510 0.000 1.961) 2.027 6.210 ( 3.328 0.000 3.134) 4.571 7.830 ( -3.243 0.000 -2.212) 3.926 9.536 ( -30.443 0.000 14.502) 33.720 12.266 ( 26.833 0.000 -21.391) 34.316 14.164 ( 1.679 0.000 -5.336) 5.594 14.463 ( -16.141 0.000 3.042) 16.425 14.596 ( -1.878 0.000 -7.219) 7.460 16.490 ( 1.405 0.000 1.549) 2.091 17.375 ( -5.689 0.000 -3.645) 6.756 20.634 ( 32.633 0.000 -31.515) 45.366 20.861 ( 24.124 0.000 -14.150) 27.968 46.797 ( 0.253 0.000 0.365) 0.444 47.235 ( -13.809 0.000 11.382) 17.895 99.443 ( -0.015 0.000 -0.022) 0.026 99.456 ( -0.128 0.000 -0.007) 0.128 99.719 ( 0.107 0.000 3.193) 3.195 100.466 ( -30.199 0.000 29.607) 42.292 ======================= Grid point 119 (38/175) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 259 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 10.230 0.000 13.175) 16.680 0.869 ( 15.416 0.000 7.928) 17.335 1.367 ( 19.378 0.000 14.395) 24.139 1.397 ( -4.950 0.000 4.806) 6.899 1.942 ( -8.230 0.000 -0.868) 8.276 2.090 ( -2.498 0.000 3.206) 4.064 3.583 ( 12.292 0.000 -1.911) 12.440 3.744 ( 2.128 0.000 3.148) 3.800 3.982 ( -1.858 0.000 0.310) 1.884 4.498 ( -1.351 0.000 -0.721) 1.531 5.302 ( 3.412 0.000 1.698) 3.811 5.483 ( 6.718 0.000 -4.896) 8.313 5.516 ( -1.160 0.000 2.027) 2.336 6.218 ( -2.130 0.000 9.017) 9.266 7.820 ( 2.543 0.000 -8.585) 8.953 9.036 ( -22.627 0.000 3.037) 22.830 12.680 ( 17.928 0.000 -12.805) 22.031 14.144 ( -16.623 0.000 -0.675) 16.637 14.212 ( 3.125 0.000 -5.440) 6.274 14.543 ( -3.432 0.000 -6.837) 7.650 16.538 ( 3.610 0.000 0.810) 3.700 17.218 ( -9.668 0.000 -3.155) 10.170 20.935 ( 12.081 0.000 -0.449) 12.089 21.337 ( 13.464 0.000 -25.556) 28.886 46.808 ( 0.910 0.000 0.620) 1.101 47.043 ( -6.474 0.000 8.262) 10.496 99.442 ( 0.003 0.000 0.017) 0.018 99.453 ( -0.205 0.000 0.028) 0.207 99.730 ( 1.041 0.000 3.979) 4.113 100.079 ( -11.663 0.000 21.276) 24.264 ======================= Grid point 120 (39/175) ======================= q-point: ( 0.38 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 10.053 0.000 9.779) 14.024 1.178 ( 15.415 0.000 4.027) 15.933 1.277 ( -7.116 0.000 5.945) 9.273 1.674 ( 6.001 0.000 7.203) 9.375 1.762 ( -4.357 0.000 1.526) 4.616 2.027 ( -4.184 0.000 3.453) 5.425 3.798 ( 3.279 0.000 2.385) 4.055 3.849 ( 14.230 0.000 -0.427) 14.237 3.934 ( -2.928 0.000 0.898) 3.063 4.371 ( -10.060 0.000 1.401) 10.157 5.372 ( 3.504 0.000 1.896) 3.984 5.485 ( -1.990 0.000 2.071) 2.872 5.697 ( 12.860 0.000 -3.899) 13.439 6.129 ( -6.935 0.000 7.814) 10.448 7.942 ( 9.881 0.000 -10.246) 14.234 8.599 ( -21.232 0.000 -4.388) 21.680 13.036 ( 18.347 0.000 -7.503) 19.822 13.792 ( -18.678 0.000 -3.152) 18.942 14.285 ( 4.149 0.000 -5.637) 6.999 14.464 ( -4.383 0.000 -6.367) 7.730 16.639 ( 6.640 0.000 -0.226) 6.643 17.008 ( -10.924 0.000 -2.366) 11.177 21.175 ( 11.513 0.000 0.936) 11.551 21.452 ( -0.178 0.000 -10.049) 10.051 46.834 ( 1.770 0.000 1.266) 2.176 46.944 ( -3.936 0.000 4.575) 6.035 99.443 ( 0.065 0.000 0.057) 0.087 99.449 ( -0.208 0.000 0.063) 0.217 99.763 ( 2.316 0.000 5.556) 6.019 99.916 ( -5.872 0.000 12.971) 14.238 ======================= Grid point 121 (40/175) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -8.848 0.000 7.535) 11.622 1.117 ( 8.848 0.000 7.535) 11.622 1.473 ( -13.973 0.000 1.960) 14.110 1.473 ( 13.973 0.000 1.960) 14.110 1.912 ( -7.618 0.000 4.831) 9.021 1.912 ( 7.618 0.000 4.831) 9.021 3.868 ( -3.565 0.000 1.607) 3.910 3.868 ( 3.565 0.000 1.607) 3.910 4.131 ( -13.589 0.000 0.554) 13.601 4.131 ( 13.589 0.000 0.554) 13.601 5.436 ( -2.875 0.000 2.033) 3.521 5.436 ( 2.875 0.000 2.033) 3.521 5.945 ( -11.317 0.000 2.092) 11.508 5.945 ( 11.317 0.000 2.092) 11.508 8.212 ( -17.046 0.000 -8.478) 19.038 8.212 ( 17.046 0.000 -8.478) 19.038 13.411 ( -19.277 0.000 -4.923) 19.896 13.411 ( 19.277 0.000 -4.923) 19.896 14.373 ( -4.607 0.000 -5.946) 7.522 14.373 ( 4.607 0.000 -5.946) 7.522 16.801 ( -9.552 0.000 -1.347) 9.646 16.801 ( 9.552 0.000 -1.347) 9.646 21.369 ( -7.508 0.000 -1.876) 7.739 21.369 ( 7.508 0.000 -1.876) 7.739 46.879 ( -2.736 0.000 2.481) 3.693 46.879 ( 2.736 0.000 2.481) 3.693 99.445 ( -0.148 0.000 0.076) 0.166 99.445 ( 0.148 0.000 0.076) 0.166 99.823 ( -3.723 0.000 8.334) 9.128 99.823 ( 3.723 0.000 8.334) 9.128 ======================= Grid point 126 (41/175) ======================= q-point: ( 0.00 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 7.874 16.243) 18.051 0.605 ( 0.000 13.059 14.862) 19.784 0.972 ( 0.000 20.543 25.259) 32.558 1.573 ( 0.000 7.088 3.435) 7.876 2.056 ( 0.000 -1.427 -3.160) 3.468 2.188 ( 0.000 1.937 3.067) 3.627 3.169 ( 0.000 -2.234 0.022) 2.234 3.751 ( 0.000 4.481 2.155) 4.973 4.184 ( 0.000 4.754 1.844) 5.100 4.418 ( 0.000 16.336 -11.258) 19.839 5.210 ( 0.000 -0.471 -2.338) 2.385 5.398 ( 0.000 -0.145 -0.681) 0.696 6.104 ( 0.000 -0.941 -1.142) 1.479 6.325 ( 0.000 31.871 -31.964) 45.138 7.872 ( 0.000 -2.049 0.739) 2.178 9.692 ( 0.000 -34.432 15.783) 37.877 11.698 ( 0.000 -0.124 -0.031) 0.128 14.200 ( 0.000 4.358 -4.474) 6.246 14.481 ( 0.000 -3.012 2.073) 3.656 15.087 ( 0.000 18.849 -21.867) 28.869 16.495 ( 0.000 1.836 1.986) 2.705 17.430 ( 0.000 -0.236 -3.548) 3.556 19.754 ( 0.000 -1.295 -2.815) 3.099 20.708 ( 0.000 0.007 2.886) 2.886 46.756 ( 0.000 -3.858 0.194) 3.863 47.179 ( 0.000 -18.966 11.337) 22.096 99.471 ( 0.000 1.199 -0.232) 1.221 99.552 ( 0.000 4.454 -5.974) 7.451 99.847 ( 0.000 10.716 1.832) 10.872 100.832 ( 0.000 -11.904 5.022) 12.920 ======================= Grid point 127 (42/175) ======================= q-point: ( 0.12 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 10.787 9.284 9.562) 17.146 0.716 ( 10.098 11.294 11.677) 19.127 1.103 ( 12.811 14.617 22.426) 29.676 1.550 ( -2.224 7.374 3.711) 8.550 2.046 ( -1.731 -1.031 -3.012) 3.624 2.153 ( -3.101 1.747 3.696) 5.131 3.310 ( 11.379 -3.409 -1.939) 12.036 3.765 ( 1.273 4.785 2.442) 5.521 4.204 ( 0.213 10.083 -1.432) 10.186 4.453 ( 3.197 6.198 -6.642) 9.631 5.229 ( 2.183 -0.939 -2.835) 3.699 5.382 ( -1.015 1.317 -0.239) 1.680 5.933 ( -12.626 16.490 -8.092) 22.290 6.287 ( -2.230 11.199 -1.234) 11.485 7.813 ( -3.366 -1.724 -2.215) 4.383 9.331 ( -23.526 -19.860 13.840) 33.756 12.112 ( 26.792 -10.844 -10.323) 30.692 14.206 ( 0.232 2.884 -4.238) 5.131 14.390 ( -8.559 -1.208 1.096) 8.713 14.885 ( -12.834 19.097 -11.543) 25.742 16.526 ( 2.541 3.484 1.356) 4.521 17.385 ( -4.547 1.017 -3.380) 5.756 20.390 ( 40.568 -20.614 -23.543) 51.234 20.791 ( 9.063 -2.910 2.568) 9.859 46.758 ( 0.236 -3.870 0.269) 3.886 47.086 ( -6.747 -12.102 10.697) 17.505 99.471 ( -0.014 1.306 -0.224) 1.325 99.547 ( -0.532 4.908 -5.342) 7.274 99.835 ( -1.125 10.515 2.169) 10.795 100.461 ( -25.145 0.193 18.912) 31.464 ======================= Grid point 128 (43/175) ======================= q-point: ( 0.25 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 9.875 11.353 6.666) 16.457 0.955 ( 13.524 8.195 6.918) 17.260 1.396 ( 10.811 5.404 10.782) 16.197 1.504 ( 1.303 8.722 8.020) 11.920 1.957 ( -7.319 1.192 -2.080) 7.702 2.094 ( -2.640 0.698 3.937) 4.791 3.556 ( 13.004 -2.257 -1.984) 13.347 3.803 ( 2.658 5.468 2.411) 6.540 4.164 ( -3.723 14.634 -3.355) 15.468 4.475 ( -2.678 -2.409 -0.121) 3.604 5.319 ( 6.894 -0.509 -1.715) 7.122 5.390 ( 2.237 1.090 -0.380) 2.517 5.749 ( -5.275 13.791 -3.199) 15.108 6.231 ( -3.891 1.882 9.282) 10.239 7.795 ( 1.978 -2.532 -8.275) 8.877 8.897 ( -20.804 -14.131 2.959) 25.323 12.576 ( 20.739 -8.991 -9.406) 24.483 14.095 ( -14.052 -3.725 -1.515) 14.616 14.280 ( 0.926 6.001 -4.003) 7.273 14.684 ( -8.014 12.424 -6.619) 16.199 16.593 ( 4.433 5.581 0.800) 7.173 17.254 ( -8.322 3.692 -2.886) 9.550 20.872 ( 12.973 -7.852 -4.512) 15.821 21.102 ( 16.279 -18.998 -12.021) 27.757 46.768 ( 0.793 -4.014 0.528) 4.126 46.969 ( -4.855 -7.182 7.011) 11.149 99.471 ( 0.065 1.658 -0.226) 1.674 99.530 ( -1.181 5.583 -3.507) 6.698 99.812 ( -0.842 8.695 3.483) 9.404 100.091 ( -12.026 1.799 18.414) 22.067 ======================= Grid point 129 (44/175) ======================= q-point: ( 0.38 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 8.958 10.537 5.970) 15.064 1.237 ( 14.306 5.807 3.227) 15.773 1.355 ( -6.163 7.483 3.861) 10.435 1.711 ( 5.629 3.846 7.983) 10.498 1.787 ( -4.704 2.448 0.828) 5.367 2.033 ( -3.881 0.807 4.136) 5.729 3.812 ( 11.313 -0.937 -1.163) 11.412 3.881 ( 6.046 5.318 1.365) 8.167 4.076 ( -4.545 12.663 -1.672) 13.557 4.346 ( -9.484 -2.322 1.072) 9.823 5.422 ( 3.290 4.872 2.126) 6.251 5.480 ( 3.598 -0.659 0.516) 3.694 5.739 ( 5.526 4.112 -2.683) 7.392 6.118 ( -7.729 -0.975 8.261) 11.355 7.901 ( 8.761 -4.208 -10.048) 13.979 8.494 ( -19.455 -10.658 -4.224) 22.582 12.974 ( 19.847 -5.743 -6.401) 21.631 13.759 ( -18.732 -3.139 -2.964) 19.223 14.335 ( 3.878 4.876 -4.518) 7.696 14.543 ( -6.394 7.544 -5.235) 11.189 16.707 ( 7.020 6.877 -0.068) 9.827 17.068 ( -10.070 5.994 -2.097) 11.905 21.099 ( 10.175 -7.796 0.523) 12.829 21.289 ( 3.139 -15.307 -6.270) 16.836 46.791 ( 1.565 -4.339 1.138) 4.751 46.889 ( -3.402 -5.589 4.032) 7.686 99.475 ( 0.313 2.348 -0.307) 2.389 99.505 ( -1.223 4.926 -1.586) 5.318 99.812 ( 0.978 5.476 5.369) 7.732 99.930 ( -5.362 1.682 12.147) 13.384 ======================= Grid point 130 (45/175) ======================= q-point: (-0.50 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -7.944 8.984 5.068) 13.020 1.211 ( 7.944 8.984 5.068) 13.020 1.516 ( -13.295 4.170 0.937) 13.965 1.516 ( 13.295 4.170 0.937) 13.965 1.926 ( -7.123 1.597 5.652) 9.232 1.926 ( 7.123 1.597 5.652) 9.232 3.946 ( -4.359 6.358 -0.539) 7.727 3.946 ( 4.359 6.358 -0.539) 7.727 4.127 ( -11.480 0.643 0.568) 11.512 4.127 ( 11.480 0.643 0.568) 11.512 5.478 ( -2.238 4.040 1.879) 4.986 5.478 ( 2.238 4.040 1.879) 4.986 5.928 ( -10.869 -1.668 2.664) 11.314 5.928 ( 10.869 -1.668 2.664) 11.314 8.143 ( -15.355 -7.099 -8.323) 18.853 8.143 ( 15.355 -7.099 -8.323) 18.853 13.371 ( -19.979 -3.886 -4.431) 20.830 13.371 ( 19.979 -3.886 -4.431) 20.830 14.427 ( -5.290 5.231 -4.734) 8.818 14.427 ( 5.290 5.231 -4.734) 8.818 16.871 ( -9.345 7.077 -1.104) 11.775 16.871 ( 9.345 7.077 -1.104) 11.775 21.259 ( -5.393 -10.815 -0.831) 12.114 21.259 ( 5.393 -10.815 -0.831) 12.114 46.831 ( -2.434 -4.834 2.230) 5.854 46.831 ( 2.434 -4.834 2.230) 5.854 99.485 ( -0.750 3.492 -0.631) 3.627 99.485 ( 0.750 3.492 -0.631) 3.627 99.851 ( -2.865 3.116 7.955) 9.011 99.851 ( 2.865 3.116 7.955) 9.011 ======================= Grid point 135 (46/175) ======================= q-point: ( 0.00 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 0.000 10.967 11.292) 15.741 0.903 ( 0.000 17.088 6.369) 18.236 1.425 ( 0.000 24.369 13.829) 28.019 1.743 ( 0.000 9.851 1.843) 10.022 2.020 ( 0.000 -2.139 -2.673) 3.424 2.243 ( 0.000 3.526 1.646) 3.891 3.108 ( 0.000 -4.064 0.091) 4.065 3.872 ( 0.000 7.741 -1.815) 7.951 4.306 ( 0.000 7.410 2.924) 7.967 4.515 ( 0.000 -2.796 1.658) 3.250 5.247 ( 0.000 3.917 -11.746) 12.382 5.468 ( 0.000 5.718 0.906) 5.789 6.078 ( 0.000 -1.683 -0.952) 1.933 6.760 ( 0.000 15.023 -28.318) 32.056 7.823 ( 0.000 -2.920 0.294) 2.935 9.005 ( 0.000 -36.533 15.959) 39.867 11.695 ( 0.000 -0.215 -0.042) 0.219 14.257 ( 0.000 0.097 -1.704) 1.706 14.498 ( 0.000 5.233 -0.009) 5.233 15.386 ( 0.000 13.373 -12.009) 17.974 16.545 ( 0.000 3.232 2.449) 4.055 17.423 ( 0.000 -0.474 -2.831) 2.870 19.719 ( 0.000 -2.293 -2.883) 3.683 20.709 ( 0.000 0.157 3.029) 3.033 46.653 ( 0.000 -6.564 -0.013) 6.564 46.864 ( 0.000 -14.477 7.333) 16.229 99.494 ( 0.000 0.902 -0.573) 1.069 99.606 ( 0.000 2.012 -4.438) 4.873 100.004 ( 0.000 5.016 7.915) 9.370 100.689 ( 0.000 -3.014 -3.411) 4.552 ======================= Grid point 136 (47/175) ======================= q-point: ( 0.12 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 12.261 9.307 6.129) 16.569 0.973 ( 6.561 15.398 5.533) 17.628 1.477 ( 5.120 21.765 13.555) 26.147 1.725 ( -1.642 10.094 2.296) 10.481 2.016 ( -0.709 -1.857 -2.748) 3.391 2.208 ( -3.196 3.789 2.298) 5.464 3.236 ( 11.490 -4.340 -1.246) 12.346 3.888 ( 1.559 7.638 -1.112) 7.874 4.354 ( 4.173 6.724 0.901) 7.965 4.486 ( -2.942 -2.853 1.256) 4.287 5.254 ( 0.825 3.079 -11.242) 11.685 5.469 ( 0.315 6.319 1.578) 6.521 6.047 ( -3.297 0.183 -2.429) 4.100 6.602 ( -13.630 15.901 -13.820) 25.092 7.767 ( -3.858 -2.957 -2.019) 5.264 8.827 ( -14.639 -30.959 11.399) 36.093 11.949 ( 21.159 -5.824 -3.105) 22.165 14.211 ( -5.391 -2.367 -1.165) 6.002 14.457 ( -3.014 7.444 -1.202) 8.120 15.217 ( -13.554 15.137 -7.573) 21.684 16.615 ( 5.747 5.532 1.666) 8.149 17.411 ( -1.454 1.637 -2.581) 3.385 20.044 ( 26.673 -14.047 -7.768) 31.130 20.747 ( 3.797 -1.986 3.713) 5.670 46.654 ( 0.122 -6.645 0.062) 6.647 46.840 ( -2.204 -13.042 6.383) 14.686 99.496 ( 0.248 1.050 -0.581) 1.225 99.606 ( -0.082 2.041 -4.104) 4.584 99.996 ( -0.812 5.163 7.697) 9.304 100.499 ( -15.873 3.703 0.758) 16.317 ======================= Grid point 137 (48/175) ======================= q-point: ( 0.25 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 12.396 10.603 -1.003) 16.343 1.135 ( 9.306 11.064 4.832) 15.244 1.592 ( 3.134 13.836 6.338) 15.538 1.704 ( 2.274 11.604 8.467) 14.543 1.970 ( -4.562 -0.109 -3.817) 5.949 2.135 ( -3.571 3.785 4.420) 6.827 3.501 ( 14.085 -3.412 -2.389) 14.688 3.935 ( 3.279 7.751 -0.300) 8.422 4.399 ( -5.685 -1.885 0.104) 5.990 4.420 ( 0.862 7.240 -3.104) 7.924 5.302 ( 4.899 -0.118 -7.192) 8.703 5.491 ( 2.010 7.241 2.358) 7.876 5.943 ( -6.706 4.621 -4.352) 9.234 6.331 ( -12.133 8.855 5.833) 16.113 7.725 ( 0.212 -4.667 -7.357) 8.715 8.513 ( -16.167 -24.745 2.969) 29.707 12.400 ( 22.847 -8.219 -4.812) 24.753 14.017 ( -13.911 -4.245 -1.204) 14.594 14.424 ( 0.074 8.514 -2.307) 8.822 14.947 ( -12.746 13.634 -3.371) 18.966 16.744 ( 7.077 9.643 1.211) 12.023 17.354 ( -4.514 6.372 -1.963) 8.052 20.548 ( 20.963 -21.539 -8.722) 31.296 20.854 ( 6.462 -7.951 4.567) 11.218 46.660 ( 0.463 -6.942 0.315) 6.964 46.789 ( -2.625 -10.876 4.466) 12.047 99.504 ( 0.604 1.469 -0.637) 1.711 99.600 ( -0.560 2.207 -3.226) 3.949 99.974 ( -1.248 5.621 7.080) 9.125 100.192 ( -12.941 9.117 4.991) 16.598 ======================= Grid point 138 (49/175) ======================= q-point: ( 0.38 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 7.756 13.295 0.108) 15.392 1.364 ( 12.568 6.152 -0.489) 14.002 1.545 ( -4.919 11.637 1.001) 12.674 1.816 ( -4.433 5.349 1.639) 7.138 1.855 ( 3.358 5.786 5.491) 8.654 2.070 ( -3.378 3.430 5.914) 7.626 3.772 ( 12.822 -2.758 -2.484) 13.348 4.016 ( 4.200 7.119 -1.218) 8.355 4.268 ( -6.743 -0.547 -0.372) 6.776 4.364 ( -5.869 10.964 -4.473) 13.216 5.449 ( 8.431 -2.480 -1.659) 8.943 5.548 ( 3.470 7.608 2.778) 8.811 5.827 ( -3.386 3.476 -2.177) 5.318 6.109 ( -10.988 0.988 9.270) 14.409 7.782 ( 5.601 -7.885 -9.249) 13.383 8.202 ( -14.637 -18.871 -3.403) 24.123 12.846 ( 22.122 -6.770 -4.178) 23.509 13.683 ( -19.040 -4.336 -2.169) 19.647 14.459 ( 3.357 7.517 -2.097) 8.495 14.722 ( -9.828 10.149 -1.929) 14.258 16.896 ( 8.196 12.346 0.639) 14.833 17.232 ( -7.580 10.683 -1.134) 13.147 20.854 ( 10.455 -18.324 -3.032) 21.314 20.970 ( 4.095 -14.616 3.286) 15.530 46.674 ( 1.021 -7.494 0.810) 7.607 46.740 ( -2.264 -9.363 2.789) 10.029 99.521 ( 1.124 2.064 -0.819) 2.489 99.581 ( -1.401 2.558 -2.132) 3.613 99.951 ( -0.874 6.337 6.307) 8.984 100.010 ( -5.613 8.346 6.124) 11.775 ======================= Grid point 139 (50/175) ======================= q-point: (-0.50 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -6.449 11.757 0.302) 13.413 1.423 ( 6.449 11.757 0.302) 13.413 1.615 ( -11.597 5.551 -2.110) 13.029 1.615 ( 11.597 5.551 -2.110) 13.029 1.984 ( -5.541 4.668 7.642) 10.531 1.984 ( 5.541 4.668 7.642) 10.531 3.993 ( -8.316 -1.855 -2.549) 8.894 3.993 ( 8.316 -1.855 -2.549) 8.894 4.236 ( -5.098 10.041 -1.841) 11.411 4.236 ( 5.098 10.041 -1.841) 11.411 5.566 ( -2.933 3.911 0.815) 4.956 5.566 ( 2.933 3.911 0.815) 4.956 5.892 ( -9.608 -1.365 4.539) 10.713 5.892 ( 9.608 -1.365 4.539) 10.713 7.946 ( -10.787 -12.829 -7.497) 18.362 7.946 ( 10.787 -12.829 -7.497) 18.362 13.279 ( -21.308 -5.155 -3.148) 22.148 13.279 ( 21.308 -5.155 -3.148) 22.148 14.558 ( -6.627 7.836 -1.769) 10.414 14.558 ( 6.627 7.836 -1.769) 10.414 17.066 ( -8.741 12.775 -0.207) 15.481 17.066 ( 8.741 12.775 -0.207) 15.481 20.985 ( -2.883 -16.636 1.229) 16.929 20.985 ( 2.883 -16.636 1.229) 16.929 46.701 ( -1.673 -8.293 1.606) 8.611 46.701 ( 1.673 -8.293 1.606) 8.611 99.549 ( -1.607 2.572 -1.266) 3.286 99.549 ( 1.607 2.572 -1.266) 3.286 99.950 ( -1.022 6.975 6.098) 9.321 99.950 ( 1.022 6.975 6.098) 9.321 ======================= Grid point 144 (51/175) ======================= q-point: ( 0.00 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 0.000 11.227 7.960) 13.763 1.243 ( 0.000 17.535 0.758) 17.552 1.865 ( 0.000 20.093 5.764) 20.903 1.935 ( 0.000 10.029 0.488) 10.040 1.979 ( 0.000 -2.007 -2.196) 2.975 2.318 ( 0.000 3.998 -0.412) 4.019 3.015 ( 0.000 -5.367 0.540) 5.394 4.040 ( 0.000 9.354 -5.315) 10.758 4.398 ( 0.000 -8.121 4.282) 9.181 4.451 ( 0.000 7.191 2.635) 7.659 5.324 ( 0.000 3.316 -12.890) 13.309 5.593 ( 0.000 6.795 2.356) 7.192 6.041 ( 0.000 -2.032 -0.571) 2.111 6.974 ( 0.000 7.949 -22.302) 23.677 7.763 ( 0.000 -3.235 0.300) 3.249 8.289 ( 0.000 -36.570 11.729) 38.405 11.690 ( 0.000 -0.248 -0.058) 0.255 14.217 ( 0.000 -3.305 0.642) 3.367 14.650 ( 0.000 9.177 -1.511) 9.301 15.630 ( 0.000 11.928 0.063) 11.928 16.614 ( 0.000 3.821 3.084) 4.910 17.413 ( 0.000 -0.629 -1.849) 1.953 19.669 ( 0.000 -2.735 -2.978) 4.043 20.715 ( 0.000 0.385 3.213) 3.236 46.514 ( 0.000 -7.569 -0.196) 7.571 46.597 ( 0.000 -13.192 3.229) 13.581 99.500 ( 0.000 -0.251 -0.542) 0.597 99.637 ( 0.000 1.119 -3.393) 3.573 100.071 ( 0.000 2.739 8.867) 9.280 100.683 ( 0.000 1.416 -7.185) 7.324 ======================= Grid point 145 (52/175) ======================= q-point: ( 0.12 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 9.488 8.977 5.322) 14.105 1.290 ( 4.511 16.709 0.040) 17.307 1.873 ( 0.129 16.305 3.249) 16.626 1.921 ( -0.485 10.697 3.563) 11.286 1.985 ( 0.175 -0.225 -2.598) 2.614 2.291 ( -2.512 4.475 0.262) 5.138 3.141 ( 11.684 -5.390 -0.621) 12.882 4.050 ( 1.057 8.835 -4.725) 10.074 4.365 ( -2.890 -7.301 3.364) 8.542 4.492 ( 3.545 5.974 1.802) 7.177 5.314 ( -0.867 2.558 -12.458) 12.747 5.603 ( 1.090 7.127 2.537) 7.643 6.025 ( -1.869 -1.950 -0.636) 2.775 6.846 ( -12.485 9.635 -15.342) 22.002 7.700 ( -5.147 -4.135 -1.276) 6.725 8.186 ( -8.939 -33.708 8.974) 36.009 11.871 ( 16.519 -2.704 -1.106) 16.775 14.147 ( -7.066 -3.725 0.429) 7.999 14.627 ( -1.889 9.321 -1.433) 9.618 15.480 ( -12.948 12.182 1.175) 17.817 16.732 ( 10.012 6.379 2.751) 12.186 17.445 ( 2.723 1.735 -1.306) 3.483 19.832 ( 14.787 -8.576 -3.686) 17.487 20.712 ( -0.168 -1.646 3.721) 4.072 46.513 ( -0.078 -7.675 -0.128) 7.677 46.588 ( -0.848 -12.729 2.912) 13.086 99.506 ( 0.532 -0.094 -0.601) 0.809 99.635 ( -0.166 1.034 -3.111) 3.283 100.066 ( -0.415 3.045 8.511) 9.048 100.583 ( -9.039 4.434 -5.508) 11.476 ======================= Grid point 146 (53/175) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 11.708 5.780 0.983) 13.094 1.406 ( 6.728 14.997 -2.020) 16.560 1.837 ( -3.265 8.990 -0.851) 9.603 1.952 ( 2.797 12.716 7.496) 15.023 1.968 ( -2.002 2.165 -3.311) 4.434 2.229 ( -3.314 5.480 2.579) 6.904 3.424 ( 15.390 -4.456 -2.261) 16.181 4.085 ( 2.208 7.081 -3.974) 8.415 4.294 ( -3.646 -5.705 1.947) 7.045 4.569 ( 3.173 6.041 -1.813) 7.060 5.303 ( 0.584 -0.178 -9.454) 9.474 5.639 ( 2.620 7.659 2.853) 8.583 5.954 ( -5.442 -2.148 -0.930) 5.924 6.525 ( -17.999 9.905 -0.946) 20.566 7.612 ( -2.844 -7.561 -5.847) 9.972 7.989 ( -10.071 -27.470 3.509) 29.468 12.272 ( 22.402 -5.057 -2.192) 23.070 13.936 ( -14.028 -4.023 -0.214) 14.595 14.595 ( -0.833 8.831 -0.801) 8.906 15.191 ( -14.970 11.407 2.344) 18.966 16.952 ( 11.367 11.548 2.541) 16.402 17.490 ( 1.056 7.397 -0.228) 7.476 20.171 ( 17.373 -16.849 -3.415) 24.441 20.712 ( 0.206 -6.906 4.647) 8.326 46.512 ( 0.013 -8.020 0.073) 8.021 46.567 ( -1.208 -11.686 2.201) 11.953 99.522 ( 1.060 0.293 -0.767) 1.340 99.629 ( -0.584 0.853 -2.429) 2.640 100.058 ( -0.288 4.046 7.429) 8.464 100.377 ( -10.368 8.719 -2.216) 13.727 ======================= Grid point 147 (54/175) ======================= q-point: ( 0.38 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 10.256 3.686 -0.919) 10.937 1.543 ( 6.853 12.995 -5.423) 15.661 1.759 ( -4.309 8.557 -0.546) 9.596 1.880 ( -6.261 3.767 -6.953) 10.087 2.029 ( 4.058 10.098 8.862) 14.035 2.167 ( -2.953 6.133 5.614) 8.823 3.712 ( 12.979 -3.337 -2.953) 13.723 4.078 ( -4.538 -1.696 -3.093) 5.748 4.288 ( 4.681 4.879 -1.239) 6.874 4.569 ( -3.882 8.827 -6.157) 11.441 5.378 ( 7.457 -4.925 -3.166) 9.481 5.696 ( 1.137 6.741 2.487) 7.274 5.829 ( -4.587 -2.739 0.565) 5.373 6.184 ( -15.774 6.228 6.730) 18.245 7.599 ( 1.482 -11.381 -7.560) 13.743 7.804 ( -8.269 -20.719 -1.409) 22.353 12.730 ( 23.282 -5.047 -2.187) 23.923 13.601 ( -19.275 -3.993 -0.981) 19.709 14.611 ( 2.761 7.906 0.419) 8.385 14.915 ( -12.330 9.439 2.461) 15.722 17.168 ( 10.169 15.399 2.202) 18.584 17.466 ( -3.675 13.077 0.759) 13.605 20.472 ( 12.239 -19.387 -0.737) 22.939 20.709 ( -1.007 -12.980 4.568) 13.797 46.515 ( 0.314 -8.630 0.404) 8.645 46.543 ( -1.100 -10.536 1.466) 10.694 99.547 ( 1.524 0.680 -1.003) 1.948 99.610 ( -1.263 0.776 -1.740) 2.287 100.062 ( 0.869 5.823 5.692) 8.189 100.202 ( -6.982 9.674 0.886) 11.963 ======================= Grid point 148 (55/175) ======================= q-point: (-0.50 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -4.224 5.877 -2.366) 7.614 1.610 ( 4.224 5.877 -2.366) 7.614 1.740 ( -6.025 8.610 -5.760) 11.984 1.740 ( 6.025 8.610 -5.760) 11.984 2.105 ( -3.459 7.291 7.626) 11.103 2.105 ( 3.459 7.291 7.626) 11.103 3.933 ( -9.345 -3.598 -2.880) 10.420 3.933 ( 9.345 -3.598 -2.880) 10.420 4.434 ( -8.424 9.513 -5.179) 13.722 4.434 ( 8.424 9.513 -5.179) 13.722 5.569 ( -10.261 -4.384 -0.198) 11.160 5.569 ( 10.261 -4.384 -0.198) 11.160 5.916 ( -10.478 4.264 5.988) 12.800 5.916 ( 10.478 4.264 5.988) 12.800 7.668 ( -5.296 -15.338 -5.422) 17.109 7.668 ( 5.296 -15.338 -5.422) 17.109 13.185 ( -22.236 -4.339 -1.659) 22.716 13.185 ( 22.236 -4.339 -1.659) 22.716 14.714 ( -7.673 7.959 1.689) 11.183 14.714 ( 7.673 7.959 1.689) 11.183 17.349 ( -7.770 16.036 1.575) 17.888 17.349 ( 7.770 16.036 1.575) 17.888 20.649 ( -5.648 -17.488 2.571) 18.556 20.649 ( 5.648 -17.488 2.571) 18.556 46.525 ( -0.734 -9.487 0.864) 9.555 46.525 ( 0.734 -9.487 0.864) 9.555 99.580 ( -1.683 0.824 -1.296) 2.278 99.580 ( 1.683 0.824 -1.296) 2.278 100.101 ( -3.321 8.054 3.503) 9.390 100.101 ( 3.321 8.054 3.503) 9.390 ======================= Grid point 153 (56/175) ======================= q-point: ( 0.00 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.000 9.507 5.764) 11.118 1.564 ( 0.000 15.291 -1.809) 15.397 1.946 ( 0.000 -1.322 -1.694) 2.149 2.096 ( 0.000 7.778 -3.243) 8.427 2.204 ( 0.000 13.199 1.421) 13.276 2.389 ( 0.000 3.170 -3.017) 4.376 2.908 ( 0.000 -5.534 1.160) 5.654 4.220 ( 0.000 8.879 -7.045) 11.334 4.233 ( 0.000 -8.381 4.308) 9.424 4.570 ( 0.000 4.785 0.714) 4.838 5.367 ( 0.000 1.378 -10.563) 10.652 5.719 ( 0.000 5.955 2.463) 6.445 6.003 ( 0.000 -1.837 0.004) 1.837 7.055 ( 0.000 -1.514 -17.144) 17.211 7.620 ( 0.000 -20.533 4.664) 21.057 7.742 ( 0.000 -7.584 2.339) 7.936 11.686 ( 0.000 -0.215 -0.075) 0.228 14.151 ( 0.000 -3.176 1.702) 3.603 14.821 ( 0.000 8.019 -1.343) 8.131 15.840 ( 0.000 9.535 9.686) 13.592 16.686 ( 0.000 3.392 3.719) 5.034 17.400 ( 0.000 -0.590 -0.864) 1.046 19.618 ( 0.000 -2.455 -3.082) 3.941 20.723 ( 0.000 0.485 3.391) 3.426 46.360 ( 0.000 -10.258 0.422) 10.267 46.376 ( 0.000 -7.023 0.132) 7.024 99.486 ( 0.000 -1.071 -0.500) 1.182 99.651 ( 0.000 0.406 -2.820) 2.849 100.125 ( 0.000 2.855 5.301) 6.021 100.719 ( 0.000 1.944 -6.211) 6.508 ======================= Grid point 154 (57/175) ======================= q-point: ( 0.12 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 6.344 7.880 4.083) 10.910 1.599 ( 3.302 14.749 -2.402) 15.304 1.933 ( -1.304 -1.132 -1.584) 2.343 2.093 ( -0.428 7.635 -3.736) 8.511 2.194 ( -0.780 11.738 2.102) 11.950 2.371 ( -1.661 3.585 -2.429) 4.638 3.036 ( 12.117 -5.118 0.126) 13.154 4.195 ( -2.697 -2.504 -0.638) 3.735 4.234 ( 0.705 2.917 -2.325) 3.796 4.595 ( 2.468 4.218 0.591) 4.922 5.346 ( -2.119 0.910 -10.736) 10.981 5.732 ( 1.375 6.002 2.683) 6.717 5.981 ( -2.485 -2.430 0.218) 3.482 6.972 ( -8.857 2.308 -14.618) 17.247 7.498 ( -10.094 -21.633 4.330) 24.261 7.705 ( -3.547 -8.306 2.010) 9.252 11.834 ( 14.087 -1.286 -0.446) 14.153 14.078 ( -7.272 -3.188 1.432) 8.068 14.797 ( -2.161 7.815 -0.928) 8.161 15.687 ( -13.273 9.105 8.798) 18.344 16.852 ( 14.368 5.746 4.237) 16.044 17.475 ( 6.851 1.402 0.196) 6.995 19.697 ( 7.626 -5.555 -2.893) 9.869 20.685 ( -3.645 -1.086 3.607) 5.242 46.358 ( -0.192 -10.096 0.415) 10.106 46.373 ( -0.321 -7.030 0.111) 7.038 99.495 ( 0.841 -0.899 -0.610) 1.374 99.648 ( -0.294 0.354 -2.652) 2.691 100.127 ( 0.218 3.144 5.058) 5.959 100.658 ( -5.718 3.224 -5.244) 8.402 ======================= Grid point 155 (58/175) ======================= q-point: ( 0.25 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 8.876 4.893 0.670) 10.158 1.683 ( 4.790 13.055 -4.217) 14.531 1.894 ( -2.522 -0.153 -1.532) 2.955 2.072 ( -1.815 7.599 -5.277) 9.428 2.185 ( 0.064 9.098 3.423) 9.721 2.328 ( -2.458 4.258 -0.554) 4.947 3.338 ( 16.737 -4.180 -1.629) 17.328 4.119 ( -4.727 -4.571 -0.461) 6.592 4.277 ( 4.084 5.283 -3.545) 7.560 4.661 ( 3.842 3.551 -0.288) 5.239 5.289 ( -3.219 -1.151 -10.310) 10.862 5.775 ( 2.928 6.133 3.251) 7.534 5.886 ( -7.430 -4.615 0.762) 8.780 6.691 ( -18.495 7.021 -4.574) 20.305 7.333 ( -4.849 -21.964 -0.186) 22.493 7.612 ( -5.536 -9.211 0.805) 10.777 12.199 ( 21.488 -2.633 -0.893) 21.667 13.866 ( -13.918 -3.086 0.797) 14.278 14.753 ( -1.698 7.178 0.374) 7.385 15.382 ( -16.232 8.318 7.660) 19.782 17.173 ( 16.490 10.769 4.567) 20.218 17.628 ( 7.160 6.507 2.114) 9.903 19.896 ( 11.646 -11.680 -1.882) 16.601 20.591 ( -5.523 -5.482 3.987) 8.744 46.354 ( -0.240 -9.619 0.379) 9.630 46.365 ( -0.464 -7.155 0.092) 7.171 99.519 ( 1.494 -0.486 -0.891) 1.806 99.638 ( -0.718 0.248 -2.261) 2.385 100.137 ( 0.966 3.964 4.357) 5.969 100.515 ( -8.033 5.499 -2.953) 10.173 ======================= Grid point 156 (59/175) ======================= q-point: ( 0.38 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 8.631 2.428 -2.076) 9.203 1.750 ( -0.281 5.658 -5.474) 7.878 1.859 ( 0.938 6.419 -2.965) 7.133 2.017 ( -3.719 8.551 -7.030) 11.678 2.199 ( 1.357 6.758 4.353) 8.152 2.279 ( -2.393 4.701 2.182) 5.708 3.650 ( 13.698 -2.924 -2.835) 14.291 4.012 ( -6.076 -3.819 -1.798) 7.398 4.406 ( 8.676 6.196 -4.844) 11.710 4.708 ( -0.835 5.919 -4.233) 7.325 5.262 ( 2.454 -6.823 -5.450) 9.070 5.681 ( -12.457 -7.451 1.100) 14.557 5.861 ( 5.730 5.629 4.482) 9.198 6.312 ( -17.791 6.401 3.349) 19.201 7.309 ( 1.855 -17.464 -2.752) 17.777 7.495 ( -5.994 -10.737 -0.816) 12.324 12.653 ( 23.573 -2.923 -0.867) 23.769 13.534 ( -19.205 -2.859 0.099) 19.417 14.752 ( 2.188 6.446 2.414) 7.222 15.077 ( -13.817 7.160 6.418) 16.833 17.469 ( 12.750 15.087 4.497) 20.259 17.717 ( 1.163 12.362 3.457) 12.889 20.130 ( 11.275 -15.611 0.200) 19.258 20.473 ( -6.378 -11.132 3.822) 13.387 46.350 ( -0.101 -8.915 0.307) 8.921 46.356 ( -0.385 -7.535 0.129) 7.546 99.552 ( 1.819 -0.078 -1.232) 2.198 99.618 ( -1.272 0.183 -1.867) 2.267 100.171 ( 2.518 5.132 3.251) 6.576 100.361 ( -7.082 6.615 -0.419) 9.700 ======================= Grid point 157 (60/175) ======================= q-point: (-0.50 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( -6.639 1.152 -3.471) 7.579 1.665 ( 6.639 1.152 -3.471) 7.579 1.931 ( -4.620 10.058 -6.827) 13.005 1.931 ( 4.620 10.058 -6.827) 13.005 2.235 ( -2.083 5.300 4.072) 7.001 2.235 ( 2.083 5.300 4.072) 7.001 3.870 ( -8.674 -2.760 -2.842) 9.535 3.870 ( 8.674 -2.760 -2.842) 9.535 4.596 ( -9.267 7.417 -6.863) 13.711 4.596 ( 9.267 7.417 -6.863) 13.711 5.421 ( -12.296 -10.007 0.336) 15.857 5.421 ( 12.296 -10.007 0.336) 15.857 6.023 ( -11.069 5.827 5.234) 13.559 6.023 ( 11.069 5.827 5.234) 13.559 7.383 ( -5.077 -13.393 -2.266) 14.501 7.383 ( 5.077 -13.393 -2.266) 14.501 13.116 ( -22.542 -2.796 -0.483) 22.720 13.116 ( 22.542 -2.796 -0.483) 22.720 14.854 ( -8.236 6.349 4.630) 11.383 14.854 ( 8.236 6.349 4.630) 11.383 17.664 ( -6.472 15.822 4.145) 17.590 17.664 ( 6.472 15.822 4.145) 17.590 20.328 ( -8.485 -15.226 2.475) 17.606 20.328 ( 8.485 -15.226 2.475) 17.606 46.350 ( -0.154 -8.161 0.214) 8.166 46.350 ( 0.154 -8.161 0.214) 8.166 99.588 ( -1.727 0.131 -1.549) 2.324 99.588 ( 1.727 0.131 -1.549) 2.324 100.242 ( -4.766 6.246 1.696) 8.038 100.242 ( 4.766 6.246 1.696) 8.038 ======================= Grid point 162 (61/175) ======================= q-point: ( 0.00 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 0.000 5.649 4.267) 7.079 1.813 ( 0.000 9.744 -1.636) 9.881 1.928 ( 0.000 -0.523 -1.122) 1.238 2.220 ( 0.000 4.855 -3.677) 6.090 2.375 ( 0.000 4.611 -5.114) 6.886 2.438 ( 0.000 1.938 -5.813) 6.127 2.814 ( 0.000 -3.764 1.682) 4.122 4.095 ( 0.000 -5.346 4.403) 6.925 4.368 ( 0.000 5.925 -7.008) 9.177 4.632 ( 0.000 1.714 -1.993) 2.629 5.387 ( 0.000 0.819 -7.649) 7.693 5.812 ( 0.000 3.444 2.541) 4.280 5.974 ( 0.000 -1.090 0.598) 1.244 6.853 ( 0.000 -14.766 -2.460) 14.970 7.400 ( 0.000 -2.220 -9.379) 9.638 7.685 ( 0.000 -1.532 1.192) 1.941 11.682 ( 0.000 -0.125 -0.088) 0.152 14.101 ( 0.000 -1.840 2.295) 2.941 14.945 ( 0.000 4.580 -0.839) 4.656 15.986 ( 0.000 5.348 15.815) 16.694 16.739 ( 0.000 1.996 4.180) 4.632 17.391 ( 0.000 -0.351 -0.136) 0.376 19.579 ( 0.000 -1.459 -3.167) 3.487 20.732 ( 0.000 0.336 3.524) 3.540 46.196 ( 0.000 -6.066 -0.556) 6.091 46.272 ( 0.000 -3.803 -0.229) 3.810 99.466 ( 0.000 -0.913 -0.793) 1.209 99.656 ( 0.000 0.181 -2.562) 2.568 100.173 ( 0.000 1.905 2.502) 3.144 100.750 ( 0.000 1.151 -4.871) 5.006 ======================= Grid point 163 (62/175) ======================= q-point: ( 0.12 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 4.243 4.829 2.918) 7.060 1.835 ( 1.784 8.497 -2.353) 8.995 1.921 ( -0.438 0.452 -0.942) 1.133 2.218 ( -0.285 5.030 -4.005) 6.436 2.344 ( -2.529 4.386 -3.545) 6.180 2.416 ( -1.759 0.737 -5.715) 6.024 2.957 ( 12.982 -2.870 0.423) 13.302 4.076 ( -1.821 -5.031 3.766) 6.543 4.362 ( -0.139 5.636 -6.642) 8.712 4.648 ( 1.694 1.363 -1.766) 2.801 5.360 ( -2.799 0.683 -8.075) 8.574 5.825 ( 1.371 3.426 2.897) 4.691 5.936 ( -4.218 -2.128 0.792) 4.790 6.850 ( -0.080 -12.561 -2.727) 12.854 7.246 ( -14.492 -2.597 -6.961) 16.286 7.631 ( -5.042 -1.994 1.091) 5.530 11.817 ( 13.005 -0.529 -0.193) 13.017 14.029 ( -7.201 -1.795 2.061) 7.702 14.917 ( -2.545 4.414 -0.388) 5.110 15.825 ( -13.850 4.947 13.557) 20.003 16.943 ( 17.746 3.456 5.569) 18.918 17.497 ( 9.841 0.780 1.452) 9.978 19.615 ( 3.614 -2.910 -2.872) 5.457 20.670 ( -6.017 -0.508 3.451) 6.955 46.197 ( 0.135 -5.942 -0.521) 5.966 46.268 ( -0.445 -3.854 -0.216) 3.885 99.477 ( 1.122 -0.794 -0.909) 1.648 99.652 ( -0.357 0.159 -2.493) 2.524 100.179 ( 0.624 2.040 2.454) 3.251 100.705 ( -4.270 1.640 -4.241) 6.238 ======================= Grid point 164 (63/175) ======================= q-point: ( 0.25 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 6.518 3.100 -0.014) 7.217 1.840 ( -1.877 1.402 -3.534) 4.241 1.947 ( 3.468 7.097 -1.584) 8.056 2.204 ( -1.176 5.696 -5.028) 7.688 2.298 ( -1.823 3.022 -1.513) 3.840 2.374 ( -2.375 0.230 -4.705) 5.275 3.274 ( 17.582 -2.287 -1.208) 17.771 4.027 ( -3.072 -3.839 1.955) 5.292 4.387 ( 3.351 4.949 -6.075) 8.522 4.703 ( 3.965 0.785 -0.979) 4.159 5.272 ( -6.055 -0.289 -9.221) 11.035 5.788 ( -10.697 -4.907 1.475) 11.861 5.869 ( 3.012 3.436 3.696) 5.877 6.790 ( -13.847 2.799 -5.641) 15.212 6.960 ( -4.370 -13.551 1.450) 14.311 7.502 ( -7.588 -3.537 0.906) 8.421 12.164 ( 20.925 -1.083 -0.298) 20.955 13.820 ( -13.714 -1.658 1.480) 13.893 14.863 ( -2.319 4.012 1.129) 4.769 15.507 ( -17.007 4.449 11.097) 20.789 17.348 ( 21.066 6.742 6.497) 23.053 17.730 ( 12.063 3.826 4.269) 13.356 19.720 ( 6.880 -6.380 -1.920) 9.577 20.507 ( -9.900 -3.046 3.168) 10.832 46.202 ( 0.317 -5.608 -0.428) 5.633 46.256 ( -0.750 -4.016 -0.190) 4.089 99.508 ( 1.890 -0.506 -1.203) 2.297 99.641 ( -0.788 0.110 -2.325) 2.458 100.201 ( 1.681 2.408 2.252) 3.701 100.593 ( -6.664 2.615 -2.663) 7.638 ======================= Grid point 165 (64/175) ======================= q-point: ( 0.38 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 6.844 1.422 -2.600) 7.458 1.777 ( -4.192 -0.208 -3.876) 5.713 2.030 ( 4.338 8.533 -4.126) 10.424 2.169 ( -2.409 6.883 -6.179) 9.558 2.278 ( -0.170 1.420 -0.357) 1.474 2.327 ( -2.252 0.013 -2.387) 3.281 3.604 ( 14.600 -1.635 -2.499) 14.903 3.953 ( -4.530 -2.094 -0.409) 5.008 4.514 ( 9.344 4.756 -6.713) 12.450 4.801 ( 4.399 3.396 -1.331) 5.714 5.136 ( -5.635 -5.321 -8.277) 11.339 5.520 ( -15.600 -7.933 1.979) 17.613 5.954 ( 5.877 3.574 4.782) 8.377 6.415 ( -18.360 3.929 1.282) 18.820 7.024 ( 6.451 -10.633 0.715) 12.457 7.341 ( -8.427 -5.543 0.778) 10.116 12.614 ( 23.559 -1.261 -0.173) 23.594 13.492 ( -18.991 -1.454 0.795) 19.063 14.851 ( 1.780 3.607 3.645) 5.428 15.185 ( -14.612 3.883 9.014) 17.602 17.721 ( 15.387 10.047 6.869) 19.619 17.919 ( 5.752 7.835 6.170) 11.513 19.883 ( 9.267 -9.493 -0.362) 13.271 20.295 ( -10.983 -6.772 2.511) 13.145 46.210 ( 0.543 -5.157 -0.314) 5.195 46.240 ( -0.847 -4.299 -0.182) 4.385 99.548 ( 2.117 -0.210 -1.556) 2.635 99.620 ( -1.323 0.059 -2.116) 2.496 100.250 ( 3.324 2.895 1.742) 4.739 100.456 ( -6.733 3.261 -0.810) 7.524 ======================= Grid point 166 (65/175) ======================= q-point: (-0.50 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( -5.865 0.228 -3.843) 7.015 1.677 ( 5.865 0.228 -3.843) 7.015 2.109 ( -3.541 8.084 -6.143) 10.753 2.109 ( 3.541 8.084 -6.143) 10.753 2.290 ( -1.350 0.261 -0.449) 1.446 2.290 ( 1.350 0.261 -0.449) 1.446 3.831 ( -8.290 -1.212 -2.313) 8.692 3.831 ( 8.290 -1.212 -2.313) 8.692 4.730 ( -10.647 6.494 -7.746) 14.680 4.730 ( 10.647 6.494 -7.746) 14.680 5.216 ( -13.017 -10.291 0.650) 16.606 5.216 ( 13.017 -10.291 0.650) 16.606 6.119 ( -11.240 3.757 4.706) 12.751 6.119 ( 11.240 3.757 4.706) 12.751 7.174 ( -8.216 -7.738 0.679) 11.307 7.174 ( 8.216 -7.738 0.679) 11.307 13.076 ( -22.511 -1.306 0.208) 22.550 13.076 ( 22.511 -1.306 0.208) 22.550 14.951 ( -8.485 3.520 6.516) 11.263 14.951 ( 8.485 3.520 6.516) 11.263 17.929 ( -5.063 10.635 6.869) 13.635 17.929 ( 5.063 10.635 6.869) 13.635 20.081 ( -10.493 -9.697 1.303) 14.346 20.081 ( 10.493 -9.697 1.303) 14.346 46.223 ( -0.751 -4.694 -0.222) 4.759 46.223 ( 0.751 -4.694 -0.222) 4.759 99.589 ( -1.851 -0.024 -1.868) 2.630 99.589 ( 1.851 -0.024 -1.868) 2.630 100.335 ( -5.262 3.284 0.740) 6.246 100.335 ( 5.262 3.284 0.740) 6.246 ======================= Grid point 171 (66/175) ======================= q-point: ( 0.00 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 0.000 0.000 3.658) 3.658 1.912 ( 0.000 0.000 -0.729) 0.729 1.924 ( 0.000 0.000 -0.813) 0.813 2.270 ( 0.000 0.000 -2.951) 2.951 2.412 ( 0.000 0.000 -8.398) 8.398 2.457 ( 0.000 0.000 -7.894) 7.894 2.776 ( 0.000 0.000 1.886) 1.886 4.041 ( 0.000 0.000 4.471) 4.471 4.429 ( 0.000 0.000 -6.449) 6.449 4.645 ( 0.000 0.000 -3.545) 3.545 5.397 ( 0.000 0.000 -6.065) 6.065 5.846 ( 0.000 0.000 2.645) 2.645 5.963 ( 0.000 0.000 0.863) 0.863 6.689 ( 0.000 0.000 0.700) 0.700 7.392 ( 0.000 0.000 -13.121) 13.121 7.670 ( 0.000 0.000 1.320) 1.320 11.681 ( 0.000 0.000 -0.093) 0.093 14.083 ( 0.000 0.000 2.493) 2.493 14.991 ( 0.000 0.000 -0.603) 0.603 16.039 ( 0.000 0.000 17.915) 17.915 16.759 ( 0.000 0.000 4.346) 4.346 17.388 ( 0.000 0.000 0.133) 0.133 19.564 ( 0.000 0.000 -3.200) 3.200 20.735 ( 0.000 0.000 3.573) 3.573 46.136 ( 0.000 0.000 -0.967) 0.967 46.235 ( 0.000 0.000 -0.252) 0.252 99.456 ( 0.000 0.000 -0.985) 0.985 99.658 ( 0.000 0.000 -2.473) 2.473 100.192 ( 0.000 0.000 1.553) 1.553 100.761 ( 0.000 0.000 -4.370) 4.370 ======================= Grid point 173 (67/175) ======================= q-point: ( 0.12 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 3.519 0.000 2.397) 4.258 1.890 ( -1.758 0.000 -1.944) 2.621 1.958 ( 2.927 0.000 -0.008) 2.927 2.271 ( 0.033 0.000 -3.005) 3.005 2.398 ( -1.406 0.000 -8.271) 8.390 2.401 ( -4.071 -0.000 -6.215) 7.430 2.929 ( 13.478 0.000 0.205) 13.479 4.025 ( -1.475 0.000 3.961) 4.227 4.421 ( -0.372 0.000 -6.234) 6.245 4.658 ( 1.329 0.000 -3.301) 3.559 5.369 ( -2.920 0.000 -6.442) 7.073 5.859 ( 1.377 0.000 3.015) 3.314 5.911 ( -5.515 0.000 1.003) 5.606 6.706 ( 1.986 0.000 0.959) 2.206 7.238 ( -14.627 0.000 -11.256) 18.456 7.612 ( -5.559 0.000 1.424) 5.738 11.812 ( 12.703 0.000 -0.124) 12.704 14.012 ( -7.151 0.000 2.276) 7.504 14.961 ( -2.705 0.000 -0.165) 2.710 15.873 ( -14.102 0.000 15.136) 20.688 16.978 ( 19.041 0.000 6.112) 19.998 17.505 ( 10.928 0.000 1.948) 11.101 19.587 ( 2.269 0.000 -2.925) 3.702 20.665 ( -6.854 0.000 3.378) 7.641 46.139 ( 0.254 0.000 -0.906) 0.941 46.230 ( -0.497 0.000 -0.245) 0.554 99.469 ( 1.237 0.000 -1.095) 1.652 99.654 ( -0.377 0.000 -2.442) 2.471 100.200 ( 0.749 0.000 1.576) 1.745 100.721 ( -3.858 0.000 -3.841) 5.445 ======================= Grid point 175 (68/175) ======================= q-point: ( 0.25 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 5.603 0.000 -0.366) 5.615 1.844 ( -2.938 0.000 -2.922) 4.143 2.034 ( 4.532 0.000 -0.440) 4.553 2.270 ( -0.205 0.000 -3.140) 3.147 2.327 ( -3.159 0.000 -5.003) 5.917 2.357 ( -2.614 0.000 -7.739) 8.169 3.252 ( 17.785 0.000 -1.232) 17.827 3.988 ( -2.204 0.000 2.523) 3.350 4.441 ( 3.093 0.000 -6.127) 6.864 4.705 ( 3.781 0.000 -2.247) 4.398 5.273 ( -6.931 0.000 -7.788) 10.426 5.732 ( -12.514 0.000 1.472) 12.600 5.903 ( 3.097 0.000 3.991) 5.052 6.780 ( 5.545 0.000 1.448) 5.731 6.864 ( -21.351 0.000 -6.065) 22.196 7.467 ( -8.559 0.000 1.635) 8.713 12.154 ( 20.753 0.000 -0.127) 20.753 13.804 ( -13.617 0.000 1.715) 13.725 14.902 ( -2.545 0.000 1.389) 2.900 15.551 ( -17.276 0.000 12.257) 21.182 17.415 ( 23.016 0.000 7.319) 24.151 17.768 ( 13.971 0.000 5.165) 14.895 19.657 ( 4.930 0.000 -2.122) 5.368 20.477 ( -11.574 0.000 2.784) 11.904 46.146 ( 0.520 0.000 -0.746) 0.909 46.216 ( -0.860 0.000 -0.239) 0.893 99.502 ( 2.054 0.000 -1.374) 2.471 99.642 ( -0.814 0.000 -2.354) 2.491 100.225 ( 1.895 0.000 1.550) 2.448 100.618 ( -6.223 0.000 -2.497) 6.705 ======================= Grid point 177 (69/175) ======================= q-point: ( 0.38 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 6.075 0.000 -2.816) 6.696 1.774 ( -4.141 0.000 -3.775) 5.604 2.129 ( 4.789 0.000 -2.014) 5.195 2.264 ( -0.336 -0.000 -3.382) 3.399 2.279 ( -1.616 0.000 -4.265) 4.561 2.296 ( -3.507 0.000 -6.447) 7.339 3.588 ( 14.989 0.000 -2.375) 15.176 3.933 ( -3.697 0.000 0.276) 3.708 4.567 ( 9.803 0.000 -7.204) 12.165 4.831 ( 9.460 0.000 -0.027) 9.460 5.085 ( -12.013 0.000 -9.502) 15.317 5.430 ( -17.146 0.000 2.061) 17.270 5.990 ( 5.991 0.000 5.003) 7.805 6.455 ( -18.505 0.000 0.518) 18.513 6.920 ( 8.251 0.000 1.774) 8.440 7.286 ( -9.475 0.000 1.807) 9.646 12.602 ( 23.529 0.000 0.038) 23.529 13.478 ( -18.884 0.000 1.030) 18.912 14.887 ( 1.634 0.000 4.055) 4.372 15.223 ( -14.867 0.000 9.903) 17.863 17.824 ( 16.664 0.000 7.996) 18.483 17.998 ( 7.800 0.000 7.399) 10.751 19.787 ( 8.163 0.000 -0.904) 8.213 20.227 ( -12.973 0.000 1.795) 13.096 46.159 ( 0.778 0.000 -0.547) 0.950 46.197 ( -1.017 0.000 -0.272) 1.053 99.546 ( 2.248 0.000 -1.710) 2.824 99.621 ( -1.355 0.000 -2.213) 2.595 100.278 ( 3.547 0.000 1.246) 3.760 100.487 ( -6.560 0.000 -0.892) 6.620 ======================= Grid point 179 (70/175) ======================= q-point: (-0.50 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -5.395 0.000 -3.945) 6.684 1.678 ( 5.395 0.000 -3.945) 6.684 2.219 ( -4.234 0.000 -4.321) 6.050 2.219 ( 4.234 -0.000 -4.322) 6.050 2.261 ( -0.264 0.000 -3.746) 3.755 2.261 ( 0.264 -0.000 -3.746) 3.755 3.820 ( -8.258 0.000 -1.980) 8.492 3.820 ( 8.258 0.000 -1.980) 8.492 4.815 ( -14.168 0.000 -9.186) 16.886 4.815 ( 14.168 0.000 -9.186) 16.886 5.089 ( -16.049 -0.000 1.874) 16.158 5.089 ( 16.049 0.000 1.874) 16.158 6.157 ( -11.333 0.000 4.565) 12.218 6.157 ( 11.333 0.000 4.565) 12.218 7.097 ( -9.377 0.000 1.871) 9.561 7.097 ( 9.377 0.000 1.871) 9.561 13.064 ( -22.460 0.000 0.431) 22.464 13.064 ( 22.460 0.000 0.431) 22.464 14.986 ( -8.555 0.000 7.156) 11.153 14.986 ( 8.555 0.000 7.156) 11.153 18.038 ( -4.344 0.000 8.204) 9.283 18.038 ( 4.344 0.000 8.204) 9.283 19.982 ( -11.348 0.000 0.496) 11.359 19.982 ( 11.348 0.000 0.496) 11.359 46.177 ( -0.969 0.000 -0.374) 1.039 46.177 ( 0.969 0.000 -0.374) 1.039 99.588 ( -1.918 0.000 -2.002) 2.773 99.588 ( 1.918 0.000 -2.002) 2.773 100.367 ( -5.361 0.000 0.444) 5.380 100.367 ( 5.361 0.000 0.444) 5.380 ======================= Grid point 234 (71/175) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 0.000 0.000 17.565) 17.565 0.877 ( 0.000 0.000 19.348) 19.348 1.430 ( 0.000 0.000 30.937) 30.937 1.590 ( 0.000 0.000 4.721) 4.721 1.973 ( 0.000 0.000 -5.961) 5.961 2.267 ( 0.000 0.000 5.403) 5.403 3.193 ( 0.000 0.000 -0.040) 0.040 3.813 ( 0.000 0.000 5.980) 5.980 4.008 ( 0.000 0.000 -0.569) 0.569 4.166 ( 0.000 0.000 1.802) 1.802 5.253 ( 0.000 0.000 1.413) 1.413 5.488 ( 0.000 0.000 -15.176) 15.176 5.598 ( 0.000 0.000 4.007) 4.007 6.080 ( 0.000 0.000 -1.935) 1.935 7.916 ( 0.000 0.000 1.117) 1.117 10.022 ( 0.000 0.000 -7.384) 7.384 11.699 ( 0.000 0.000 -0.040) 0.040 14.005 ( 0.000 0.000 -7.967) 7.967 14.413 ( 0.000 0.000 -11.824) 11.824 14.632 ( 0.000 0.000 -4.506) 4.506 16.533 ( 0.000 0.000 3.739) 3.739 17.322 ( 0.000 0.000 -6.805) 6.805 19.698 ( 0.000 0.000 -3.612) 3.612 20.778 ( 0.000 0.000 3.712) 3.712 46.802 ( 0.000 0.000 0.410) 0.410 47.438 ( 0.000 0.000 -2.137) 2.137 99.442 ( 0.000 0.000 -0.035) 0.035 99.457 ( 0.000 0.000 -0.053) 0.053 99.797 ( 0.000 0.000 4.446) 4.446 101.032 ( 0.000 0.000 0.537) 0.537 ======================= Grid point 235 (72/175) ======================= q-point: ( 0.12 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 7.400 0.000 15.110) 16.824 0.920 ( 4.159 0.000 18.181) 18.650 1.523 ( 8.889 0.000 27.236) 28.650 1.572 ( -1.841 0.000 5.114) 5.435 1.968 ( -1.471 0.000 -5.543) 5.735 2.245 ( -1.907 0.000 6.052) 6.345 3.301 ( 9.671 0.000 -1.899) 9.856 3.814 ( 0.200 0.000 5.558) 5.562 4.004 ( -0.451 0.000 -0.352) 0.572 4.315 ( 12.243 0.000 0.292) 12.246 5.279 ( 2.482 0.000 1.651) 2.980 5.388 ( -6.679 0.000 -10.871) 12.758 5.594 ( -0.476 0.000 4.006) 4.035 6.192 ( 8.479 0.000 -3.448) 9.153 7.819 ( -8.353 0.000 0.497) 8.368 9.661 ( -29.192 0.000 -0.494) 29.196 11.978 ( 21.857 0.000 -8.300) 23.380 14.021 ( 1.572 0.000 -8.040) 8.192 14.398 ( -1.480 0.000 -11.582) 11.676 14.454 ( -15.366 0.000 -2.740) 15.608 16.539 ( 0.647 0.000 3.269) 3.332 17.269 ( -5.188 0.000 -6.484) 8.304 20.117 ( 33.935 0.000 -14.507) 36.906 20.872 ( 9.004 0.000 3.511) 9.664 46.807 ( 0.527 0.000 0.578) 0.782 47.344 ( -8.011 0.000 1.447) 8.141 99.442 ( 0.025 0.000 -0.012) 0.027 99.456 ( -0.088 0.000 -0.029) 0.093 99.806 ( 0.963 0.000 4.954) 5.047 100.819 ( -17.703 0.000 9.129) 19.918 ======================= Grid point 236 (73/175) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 259 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 6.563 0.000 15.550) 16.878 1.058 ( 9.808 0.000 9.988) 13.999 1.517 ( -3.694 0.000 6.240) 7.251 1.739 ( 11.413 0.000 20.389) 23.366 1.890 ( -6.437 0.000 -4.174) 7.672 2.203 ( -2.186 0.000 7.393) 7.710 3.538 ( 13.670 0.000 -2.491) 13.895 3.826 ( 1.121 0.000 4.535) 4.671 3.988 ( -1.207 0.000 0.202) 1.223 4.493 ( 2.131 0.000 0.474) 2.183 5.344 ( 3.845 0.000 2.232) 4.446 5.363 ( 6.785 0.000 -7.041) 9.778 5.578 ( -1.152 0.000 3.970) 4.134 6.327 ( 3.513 0.000 0.746) 3.591 7.664 ( -5.079 0.000 -5.524) 7.504 9.044 ( -31.142 0.000 -2.613) 31.252 12.424 ( 22.233 0.000 -10.847) 24.738 14.066 ( 2.888 0.000 -8.270) 8.760 14.102 ( -19.145 0.000 -3.186) 19.408 14.355 ( -2.785 0.000 -10.938) 11.287 16.565 ( 2.262 0.000 1.951) 2.987 17.128 ( -8.687 0.000 -5.531) 10.299 20.754 ( 26.771 0.000 -14.202) 30.304 21.102 ( 12.736 0.000 1.289) 12.801 46.826 ( 1.463 0.000 1.041) 1.796 47.177 ( -7.987 0.000 4.323) 9.081 99.443 ( 0.060 0.000 0.043) 0.074 99.454 ( -0.150 0.000 0.030) 0.153 99.840 ( 2.597 0.000 6.333) 6.845 100.468 ( -15.801 0.000 15.288) 21.986 ======================= Grid point 237 (74/175) ======================= q-point: ( 0.38 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 7.150 0.000 12.699) 14.574 1.271 ( 11.430 0.000 4.622) 12.330 1.426 ( -5.361 0.000 7.960) 9.596 1.721 ( -10.037 0.000 -1.991) 10.232 1.942 ( 8.488 0.000 14.486) 16.790 2.154 ( -2.998 0.000 8.852) 9.346 3.830 ( 15.360 0.000 -1.670) 15.450 3.859 ( 2.185 0.000 3.287) 3.947 3.955 ( -2.071 0.000 1.012) 2.305 4.389 ( -10.544 0.000 0.124) 10.544 5.423 ( 3.910 0.000 2.905) 4.870 5.546 ( -2.093 0.000 3.816) 4.352 5.638 ( 18.365 0.000 -1.539) 18.429 6.282 ( -8.554 0.000 6.230) 10.583 7.685 ( 7.986 0.000 -13.547) 15.726 8.455 ( -27.606 0.000 -9.597) 29.226 12.859 ( 21.597 0.000 -8.881) 23.352 13.705 ( -20.673 0.000 -4.963) 21.260 14.133 ( 3.753 0.000 -8.688) 9.464 14.290 ( -3.700 0.000 -10.106) 10.763 16.636 ( 4.987 0.000 0.052) 4.988 16.942 ( -9.534 0.000 -4.006) 10.341 21.159 ( 14.540 0.000 -3.912) 15.057 21.312 ( 6.878 0.000 -0.767) 6.921 46.867 ( 2.756 0.000 1.796) 3.290 47.038 ( -5.989 0.000 4.017) 7.211 99.445 ( 0.105 0.000 0.097) 0.143 99.450 ( -0.169 0.000 0.090) 0.191 99.913 ( 4.749 0.000 8.403) 9.652 100.207 ( -10.684 0.000 14.035) 17.639 ======================= Grid point 238 (75/175) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -6.593 0.000 10.136) 12.091 1.306 ( 6.593 0.000 10.136) 12.091 1.503 ( -11.627 0.000 0.613) 11.643 1.503 ( 11.627 0.000 0.613) 11.643 2.075 ( -5.104 0.000 10.953) 12.084 2.075 ( 5.104 0.000 10.953) 12.084 3.908 ( -2.545 0.000 2.063) 3.276 3.908 ( 2.545 0.000 2.063) 3.276 4.132 ( -14.601 0.000 -0.756) 14.621 4.132 ( 14.601 0.000 -0.756) 14.621 5.494 ( -3.142 0.000 3.465) 4.678 5.494 ( 3.142 0.000 3.465) 4.678 6.010 ( -17.529 0.000 4.325) 18.055 6.010 ( 17.529 0.000 4.325) 18.055 7.973 ( -20.162 0.000 -14.376) 24.762 7.973 ( 20.162 0.000 -14.376) 24.762 13.286 ( -21.384 0.000 -6.774) 22.431 13.286 ( 21.384 0.000 -6.774) 22.431 14.212 ( -4.042 0.000 -9.312) 10.151 14.212 ( 4.042 0.000 -9.312) 10.151 16.765 ( -7.906 0.000 -2.055) 8.169 16.765 ( 7.906 0.000 -2.055) 8.169 21.343 ( -3.920 0.000 -0.259) 3.929 21.343 ( 3.920 0.000 -0.259) 3.929 46.937 ( -4.252 0.000 2.856) 5.122 46.937 ( 4.252 0.000 2.856) 5.122 99.447 ( -0.148 0.000 0.118) 0.189 99.447 ( 0.148 0.000 0.118) 0.189 100.031 ( -7.252 0.000 11.086) 13.247 100.031 ( 7.252 0.000 11.086) 13.247 ======================= Grid point 243 (76/175) ======================= q-point: ( 0.00 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.000 4.386 16.561) 17.132 0.937 ( 0.000 5.756 16.781) 17.741 1.501 ( 0.000 7.632 22.672) 23.922 1.674 ( 0.000 7.521 7.955) 10.948 1.965 ( 0.000 -0.792 -5.569) 5.625 2.267 ( 0.000 0.133 4.245) 4.247 3.170 ( 0.000 -2.261 0.016) 2.261 3.816 ( 0.000 0.666 4.045) 4.099 4.226 ( 0.000 5.605 1.993) 5.949 4.236 ( 0.000 18.075 -6.832) 19.323 5.157 ( 0.000 -11.285 -3.949) 11.956 5.370 ( 0.000 2.693 -1.614) 3.140 5.958 ( 0.000 22.045 -8.860) 23.759 6.073 ( 0.000 -0.722 -1.779) 1.920 7.893 ( 0.000 -2.227 1.174) 2.517 9.772 ( 0.000 -24.299 -3.404) 24.536 11.697 ( 0.000 -0.135 -0.047) 0.143 14.077 ( 0.000 6.321 -7.013) 9.441 14.479 ( 0.000 2.039 -2.479) 3.210 14.728 ( 0.000 14.103 -14.012) 19.881 16.556 ( 0.000 2.286 3.988) 4.597 17.327 ( 0.000 0.485 -6.396) 6.414 19.685 ( 0.000 -1.348 -3.633) 3.875 20.780 ( 0.000 0.143 3.785) 3.788 46.762 ( 0.000 -4.038 0.325) 4.051 47.289 ( 0.000 -13.609 1.487) 13.690 99.464 ( 0.000 0.625 -0.472) 0.784 99.483 ( 0.000 3.129 -1.695) 3.558 99.900 ( 0.000 9.809 3.027) 10.265 100.902 ( 0.000 -11.640 2.521) 11.910 ======================= Grid point 244 (77/175) ======================= q-point: ( 0.12 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 5.679 3.393 14.433) 15.877 0.997 ( 5.754 6.444 14.886) 17.211 1.554 ( 3.668 5.014 15.683) 16.869 1.678 ( 1.834 8.639 12.855) 15.596 1.960 ( -1.292 -0.765 -5.294) 5.503 2.245 ( -1.896 0.156 4.980) 5.331 3.274 ( 9.567 -2.529 -1.466) 10.003 3.831 ( 1.316 1.551 3.946) 4.439 4.148 ( -2.997 11.487 -3.631) 12.415 4.385 ( 8.672 6.813 -0.378) 11.035 5.155 ( 0.462 -10.726 -5.389) 12.012 5.371 ( 0.650 4.415 -0.348) 4.476 5.835 ( -6.642 14.699 -2.046) 16.259 6.217 ( 8.412 3.570 -4.590) 10.226 7.800 ( -8.023 -1.783 0.508) 8.235 9.464 ( -25.862 -19.652 0.029) 32.481 11.942 ( 20.251 -3.018 -5.908) 21.310 14.085 ( 0.659 5.375 -6.983) 8.837 14.386 ( -9.823 -0.388 -1.629) 9.965 14.631 ( -6.959 17.054 -12.516) 22.269 16.574 ( 1.704 3.579 3.384) 5.212 17.287 ( -4.042 1.760 -6.072) 7.503 20.044 ( 30.149 -6.693 -10.967) 32.773 20.861 ( 7.779 -1.090 3.897) 8.769 46.766 ( 0.488 -4.075 0.478) 4.131 47.222 ( -5.934 -11.515 3.097) 13.319 99.464 ( 0.020 0.725 -0.427) 0.841 99.484 ( 0.074 3.256 -1.636) 3.645 99.898 ( -0.023 9.002 3.670) 9.721 100.730 ( -14.650 -8.154 8.631) 18.857 ======================= Grid point 245 (78/175) ======================= q-point: ( 0.25 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 7.730 2.757 10.768) 13.539 1.139 ( 8.101 6.460 10.727) 14.914 1.555 ( -2.935 4.081 6.084) 7.892 1.806 ( 9.138 6.441 18.155) 21.321 1.889 ( -5.991 -0.101 -4.471) 7.476 2.206 ( -1.958 0.376 6.574) 6.870 3.511 ( 13.581 -2.517 -2.343) 14.010 3.862 ( 1.843 3.207 3.329) 4.976 4.095 ( -2.541 9.800 -3.106) 10.590 4.484 ( -0.896 -1.106 1.111) 1.805 5.244 ( 10.082 -6.804 -5.358) 13.291 5.407 ( 2.829 5.265 1.719) 6.219 5.734 ( -3.523 10.933 1.326) 11.562 6.336 ( 2.449 1.209 0.552) 2.786 7.648 ( -5.304 -1.625 -5.060) 7.509 8.900 ( -28.991 -14.559 -2.995) 32.580 12.378 ( 22.419 -4.204 -8.833) 24.460 14.033 ( -12.233 -2.813 -4.600) 13.369 14.181 ( -3.128 7.654 -5.150) 9.741 14.509 ( -5.615 14.482 -9.904) 18.422 16.622 ( 3.261 5.811 2.105) 6.988 17.171 ( -7.338 4.469 -5.116) 10.000 20.644 ( 26.782 -10.643 -11.707) 31.106 21.058 ( 10.836 -4.177 3.228) 12.054 46.784 ( 1.324 -4.253 0.912) 4.547 47.091 ( -6.555 -8.417 4.306) 11.504 99.465 ( 0.056 1.018 -0.377) 1.087 99.484 ( -0.121 3.381 -1.379) 3.653 99.907 ( 1.191 6.808 5.426) 8.786 100.431 ( -13.845 -3.518 13.862) 19.905 ======================= Grid point 246 (79/175) ======================= q-point: ( 0.38 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 7.904 3.429 8.892) 12.381 1.318 ( 9.842 4.433 4.977) 11.886 1.471 ( -5.217 4.454 6.705) 9.593 1.731 ( -9.478 0.942 -2.737) 9.910 1.977 ( 7.429 3.587 13.702) 15.994 2.163 ( -2.579 1.013 8.202) 8.657 3.790 ( 13.687 -3.066 -1.285) 14.085 3.908 ( 2.876 4.182 1.711) 5.356 4.046 ( -2.132 8.229 -1.344) 8.606 4.358 ( -10.294 -3.009 0.018) 10.725 5.463 ( 4.603 1.238 1.182) 4.911 5.504 ( 8.482 0.389 2.343) 8.809 5.724 ( 6.010 6.224 1.343) 8.756 6.275 ( -8.980 -0.527 6.212) 10.932 7.654 ( 6.724 -3.096 -12.727) 14.723 8.351 ( -25.584 -10.427 -9.627) 29.256 12.821 ( 22.135 -3.507 -7.784) 23.724 13.677 ( -20.308 -2.487 -4.690) 20.990 14.213 ( 3.532 7.715 -6.941) 10.962 14.400 ( -5.379 10.714 -8.346) 14.608 16.709 ( 5.503 7.412 0.339) 9.238 17.008 ( -8.688 6.783 -3.590) 11.592 21.062 ( 15.275 -9.838 -3.866) 18.575 21.236 ( 5.854 -7.203 1.939) 9.482 46.821 ( 2.481 -4.668 1.625) 5.530 46.973 ( -5.233 -6.492 3.721) 9.131 99.467 ( 0.174 1.519 -0.413) 1.584 99.479 ( -0.359 3.016 -0.956) 3.184 99.953 ( 3.498 4.185 7.793) 9.512 100.201 ( -9.401 -0.514 13.097) 16.130 ======================= Grid point 247 (80/175) ======================= q-point: (-0.50 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -6.706 4.136 7.912) 11.166 1.350 ( 6.706 4.136 7.912) 11.166 1.527 ( -10.705 2.408 0.111) 10.973 1.527 ( 10.705 2.408 0.111) 10.973 2.095 ( -4.490 2.002 10.328) 11.439 2.095 ( 4.490 2.002 10.328) 11.439 3.948 ( -2.119 2.927 0.735) 3.687 3.948 ( 2.119 2.927 0.735) 3.687 4.123 ( -11.880 -0.004 -1.134) 11.934 4.123 ( 11.880 -0.004 -1.134) 11.934 5.530 ( -2.485 3.312 3.074) 5.156 5.530 ( 2.485 3.312 3.074) 5.156 6.005 ( -16.743 -0.434 4.716) 17.400 6.005 ( 16.743 -0.434 4.716) 17.400 7.909 ( -18.236 -6.389 -13.913) 23.811 7.909 ( 18.236 -6.389 -13.913) 23.811 13.257 ( -21.713 -2.669 -6.161) 22.727 13.257 ( 21.713 -2.669 -6.161) 22.727 14.298 ( -4.798 8.393 -7.482) 12.224 14.298 ( 4.798 8.393 -7.482) 12.224 16.841 ( -7.760 7.804 -1.672) 11.132 16.841 ( 7.760 7.804 -1.672) 11.132 21.256 ( -4.277 -8.692 0.776) 9.718 21.256 ( 4.277 -8.692 0.776) 9.718 46.883 ( -3.806 -5.372 2.614) 7.083 46.883 ( 3.806 -5.372 2.614) 7.083 99.472 ( -0.334 2.246 -0.594) 2.347 99.472 ( 0.334 2.246 -0.594) 2.347 100.048 ( -6.131 1.833 10.462) 12.264 100.048 ( 6.131 1.833 10.462) 12.264 ======================= Grid point 252 (81/175) ======================= q-point: ( 0.00 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.000 7.300 14.212) 15.977 1.083 ( 0.000 9.170 10.857) 14.211 1.700 ( 0.000 11.421 8.589) 14.290 1.849 ( 0.000 10.326 11.105) 15.164 1.944 ( 0.000 -1.316 -4.630) 4.813 2.274 ( 0.000 0.518 0.997) 1.123 3.110 ( 0.000 -3.756 0.189) 3.761 3.852 ( 0.000 3.311 0.316) 3.326 4.354 ( 0.000 6.911 1.188) 7.012 4.519 ( 0.000 8.160 -3.022) 8.701 4.972 ( 0.000 -5.470 -11.846) 13.048 5.482 ( 0.000 7.474 0.619) 7.500 6.054 ( 0.000 -1.212 -1.312) 1.786 6.346 ( 0.000 17.163 -12.385) 21.165 7.840 ( 0.000 -3.008 1.275) 3.267 9.160 ( 0.000 -37.182 -0.001) 37.182 11.694 ( 0.000 -0.235 -0.066) 0.244 14.200 ( 0.000 4.803 -3.562) 5.980 14.495 ( 0.000 2.521 -0.525) 2.575 15.140 ( 0.000 25.258 -11.024) 27.559 16.618 ( 0.000 4.008 4.660) 6.147 17.340 ( 0.000 0.781 -5.270) 5.327 19.648 ( 0.000 -2.395 -3.702) 4.409 20.785 ( 0.000 0.383 3.979) 3.997 46.654 ( 0.000 -6.848 0.081) 6.848 46.983 ( 0.000 -16.895 3.757) 17.308 99.476 ( 0.000 0.565 -1.088) 1.226 99.537 ( 0.000 2.292 -2.488) 3.383 100.116 ( 0.000 10.877 2.556) 11.173 100.662 ( 0.000 -11.448 1.409) 11.535 ======================= Grid point 253 (82/175) ======================= q-point: ( 0.12 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 4.833 6.782 10.830) 13.661 1.142 ( 5.520 8.443 10.344) 14.448 1.705 ( -0.155 9.395 5.773) 11.028 1.872 ( 2.739 10.909 13.186) 17.332 1.940 ( -0.989 -1.293 -4.607) 4.886 2.254 ( -1.643 0.795 1.792) 2.558 3.211 ( 9.476 -3.844 -1.044) 10.279 3.877 ( 2.322 3.377 0.496) 4.128 4.345 ( -1.145 8.486 -2.702) 8.979 4.509 ( -1.380 3.171 0.872) 3.566 4.998 ( 3.410 -4.138 -11.741) 12.907 5.496 ( 1.413 7.707 1.199) 7.927 6.005 ( -4.296 2.979 -1.147) 5.352 6.373 ( 1.995 11.496 -8.397) 14.375 7.757 ( -7.430 -2.583 0.690) 7.897 8.945 ( -19.055 -32.631 -0.037) 37.787 11.885 ( 17.114 -2.596 -2.833) 17.540 14.166 ( -4.362 1.532 -3.093) 5.563 14.429 ( -5.233 6.071 -1.600) 8.173 15.046 ( -8.276 24.024 -8.439) 26.774 16.672 ( 4.780 6.391 3.929) 8.895 17.335 ( -0.785 3.108 -4.844) 5.808 19.895 ( 22.099 -7.983 -6.136) 24.285 20.834 ( 4.751 -1.591 4.449) 6.701 46.657 ( 0.343 -6.946 0.208) 6.957 46.950 ( -3.016 -15.540 3.842) 16.290 99.479 ( 0.227 0.658 -1.085) 1.289 99.540 ( 0.242 2.313 -2.478) 3.399 100.105 ( -1.072 10.772 2.662) 11.148 100.556 ( -9.379 -8.506 4.881) 13.570 ======================= Grid point 254 (83/175) ======================= q-point: ( 0.25 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 7.237 5.995 5.297) 10.787 1.273 ( 7.087 7.102 8.179) 12.945 1.672 ( -3.107 7.642 3.397) 8.921 1.883 ( -4.943 -0.592 -4.751) 6.882 1.962 ( 5.731 9.054 13.509) 17.243 2.222 ( -1.377 1.433 3.832) 4.317 3.450 ( 13.600 -3.637 -2.385) 14.279 3.934 ( 3.198 4.059 0.607) 5.203 4.302 ( -3.124 10.399 -6.542) 12.676 4.440 ( -5.853 -3.660 2.411) 7.312 5.144 ( 11.420 -3.577 -7.741) 14.252 5.541 ( 3.159 8.107 2.515) 9.056 5.906 ( -5.149 5.866 0.592) 7.828 6.388 ( -1.556 4.379 -0.453) 4.669 7.605 ( -6.097 -2.775 -3.631) 7.620 8.507 ( -23.130 -25.118 -3.822) 34.358 12.290 ( 22.282 -4.385 -5.325) 23.325 13.977 ( -14.601 -2.815 -2.626) 15.100 14.366 ( -0.310 10.908 -3.133) 11.354 14.857 ( -10.015 20.130 -5.111) 23.058 16.784 ( 6.251 10.743 2.811) 12.743 17.295 ( -3.416 8.179 -3.732) 9.617 20.387 ( 24.524 -14.761 -6.214) 29.290 20.954 ( 6.555 -6.284 5.150) 10.439 46.669 ( 0.920 -7.305 0.576) 7.385 46.878 ( -3.965 -12.964 3.601) 14.027 99.486 ( 0.471 0.950 -1.147) 1.563 99.543 ( -0.031 2.367 -2.430) 3.393 100.080 ( -1.201 9.909 3.486) 10.573 100.354 ( -9.637 -3.684 9.611) 14.100 ======================= Grid point 255 (84/175) ======================= q-point: ( 0.38 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 8.359 5.363 1.746) 10.083 1.415 ( 7.026 5.150 4.778) 9.936 1.590 ( -4.908 7.469 2.985) 9.423 1.751 ( -7.903 0.946 -3.669) 8.765 2.073 ( 4.936 5.892 10.697) 13.172 2.195 ( -1.591 2.357 5.896) 6.546 3.722 ( 13.282 -3.820 -2.127) 13.983 3.994 ( 2.252 3.904 -0.322) 4.519 4.229 ( -3.969 9.486 -4.572) 11.254 4.292 ( -7.978 -2.751 -0.786) 8.476 5.409 ( 13.088 -4.128 -2.059) 13.877 5.616 ( 3.483 7.655 3.542) 9.126 5.833 ( -0.111 4.309 2.549) 5.007 6.272 ( -10.465 0.579 5.900) 12.028 7.571 ( 3.432 -5.342 -10.198) 12.013 8.072 ( -19.880 -17.616 -9.179) 28.103 12.743 ( 23.054 -4.052 -5.359) 24.013 13.624 ( -20.139 -2.835 -3.472) 20.632 14.403 ( 3.711 11.256 -3.144) 12.262 14.665 ( -9.001 15.685 -3.482) 18.416 16.916 ( 7.001 13.841 1.407) 15.575 17.198 ( -6.211 12.600 -2.153) 14.212 20.802 ( 16.428 -16.100 -1.549) 23.054 21.056 ( 2.660 -11.094 4.911) 12.420 46.695 ( 1.746 -8.024 1.169) 8.295 46.802 ( -3.546 -10.762 2.852) 11.685 99.498 ( 0.796 1.429 -1.371) 2.134 99.536 ( -0.741 2.332 -2.217) 3.302 100.069 ( 0.482 7.443 5.711) 9.394 100.197 ( -6.155 0.366 10.396) 12.087 ======================= Grid point 256 (85/175) ======================= q-point: (-0.50 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -6.406 5.256 1.830) 8.486 1.446 ( 6.406 5.256 1.830) 8.486 1.590 ( -7.476 3.997 0.032) 8.477 1.590 ( 7.476 3.997 0.032) 8.477 2.151 ( -2.992 3.709 7.976) 9.291 2.151 ( 2.992 3.709 7.976) 9.291 3.951 ( -8.334 -2.816 -1.164) 8.873 3.951 ( 8.334 -2.816 -1.164) 8.873 4.186 ( -1.692 6.304 -2.806) 7.104 4.186 ( 1.692 6.304 -2.806) 7.104 5.593 ( -5.520 2.106 1.858) 6.193 5.593 ( 5.520 2.106 1.858) 6.193 6.003 ( -14.586 0.687 5.659) 15.661 6.003 ( 14.586 0.687 5.659) 15.661 7.740 ( -13.099 -10.601 -12.043) 20.712 7.740 ( 13.099 -10.601 -12.043) 20.712 13.197 ( -22.412 -3.208 -4.487) 23.081 13.197 ( 22.412 -3.208 -4.487) 23.081 14.508 ( -6.704 12.544 -3.021) 14.540 14.508 ( 6.704 12.544 -3.021) 14.540 17.060 ( -7.322 14.570 -0.335) 16.309 17.060 ( 7.322 14.570 -0.335) 16.309 21.027 ( -6.133 -14.417 2.869) 15.928 21.027 ( 6.133 -14.417 2.869) 15.928 46.739 ( -2.683 -9.156 1.959) 9.740 46.739 ( 2.683 -9.156 1.959) 9.740 99.517 ( -1.033 1.978 -1.778) 2.853 99.517 ( 1.033 1.978 -1.778) 2.853 100.105 ( -3.158 4.037 8.445) 9.879 100.105 ( 3.158 4.037 8.445) 9.879 ======================= Grid point 261 (86/175) ======================= q-point: ( 0.00 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 0.000 8.263 11.508) 14.167 1.287 ( 0.000 11.701 3.899) 12.333 1.894 ( 0.000 8.242 0.065) 8.242 1.919 ( 0.000 -1.226 -3.568) 3.773 2.059 ( 0.000 10.498 7.599) 12.959 2.286 ( 0.000 0.652 -2.992) 3.063 3.028 ( 0.000 -4.648 0.675) 4.697 3.943 ( 0.000 5.928 -3.527) 6.898 4.474 ( 0.000 5.171 -0.866) 5.243 4.510 ( 0.000 -6.702 6.197) 9.128 4.984 ( 0.000 4.641 -18.823) 19.387 5.633 ( 0.000 7.794 1.866) 8.014 6.028 ( 0.000 -1.317 -0.583) 1.440 6.615 ( 0.000 10.880 -11.906) 16.129 7.783 ( 0.000 -2.851 1.517) 3.229 8.398 ( 0.000 -40.030 -0.958) 40.042 11.689 ( 0.000 -0.272 -0.091) 0.287 14.228 ( 0.000 -1.144 0.331) 1.191 14.622 ( 0.000 9.668 -0.958) 9.715 15.633 ( 0.000 24.667 0.212) 24.668 16.704 ( 0.000 4.703 5.554) 7.278 17.356 ( 0.000 0.839 -3.705) 3.799 19.596 ( 0.000 -2.876 -3.826) 4.786 20.795 ( 0.000 0.640 4.240) 4.288 46.509 ( 0.000 -7.832 -0.225) 7.835 46.661 ( 0.000 -15.973 2.557) 16.176 99.481 ( 0.000 -0.165 -1.270) 1.281 99.570 ( 0.000 1.106 -3.048) 3.242 100.263 ( 0.000 2.957 8.410) 8.915 100.520 ( 0.000 -1.862 -7.115) 7.355 ======================= Grid point 262 (87/175) ======================= q-point: ( 0.12 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 3.912 7.418 8.203) 11.731 1.328 ( 3.854 10.760 4.071) 12.133 1.876 ( -1.738 7.499 0.084) 7.698 1.914 ( -0.889 -0.941 -4.000) 4.204 2.079 ( 1.897 9.716 7.550) 12.450 2.274 ( -0.935 1.149 -2.175) 2.631 3.129 ( 9.659 -4.492 -0.410) 10.661 3.963 ( 1.980 5.437 -3.041) 6.537 4.452 ( -3.623 -3.766 3.893) 6.516 4.496 ( -0.173 3.124 -1.091) 3.314 4.998 ( 1.913 2.676 -16.724) 17.045 5.651 ( 1.746 7.966 2.278) 8.468 6.016 ( -1.509 -0.799 0.010) 1.708 6.585 ( -2.947 9.553 -9.269) 13.633 7.704 ( -7.335 -2.978 1.278) 8.019 8.262 ( -12.235 -36.276 -1.605) 38.318 11.845 ( 14.691 -1.535 -1.269) 14.825 14.153 ( -7.625 -1.912 0.025) 7.861 14.602 ( -1.568 10.566 -0.841) 10.715 15.506 ( -11.330 22.531 1.152) 25.246 16.813 ( 9.531 8.006 5.112) 13.457 17.403 ( 4.034 3.793 -2.858) 6.231 19.749 ( 14.387 -7.011 -3.969) 16.489 20.803 ( 0.803 -1.584 4.747) 5.068 46.510 ( 0.101 -7.963 -0.126) 7.964 46.647 ( -1.303 -15.288 2.449) 15.537 99.485 ( 0.379 -0.089 -1.353) 1.408 99.572 ( 0.155 1.009 -3.003) 3.172 100.254 ( -0.852 3.075 8.346) 8.936 100.459 ( -5.560 0.066 -5.179) 7.598 ======================= Grid point 263 (88/175) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 6.078 5.929 1.929) 8.707 1.422 ( 5.239 8.682 3.534) 10.739 1.825 ( -3.403 7.505 -0.204) 8.243 1.866 ( -4.064 -0.897 -4.791) 6.346 2.128 ( 2.823 7.345 6.793) 10.395 2.258 ( -0.555 2.063 0.028) 2.136 3.376 ( 14.035 -3.856 -2.104) 14.707 4.015 ( 2.716 4.123 -2.155) 5.387 4.346 ( -6.076 -5.525 2.994) 8.741 4.481 ( -1.984 7.993 -6.631) 10.574 5.089 ( 7.832 -2.558 -10.220) 13.128 5.703 ( 3.474 8.292 3.249) 9.559 5.956 ( -4.608 -0.222 1.417) 4.826 6.496 ( -6.467 6.128 -2.135) 9.161 7.538 ( -7.832 -4.742 -1.406) 9.262 7.981 ( -14.650 -27.396 -4.293) 31.362 12.219 ( 21.698 -2.893 -2.709) 22.057 13.926 ( -14.944 -2.427 -0.774) 15.160 14.584 ( 0.272 11.226 -0.162) 11.230 15.242 ( -14.190 18.789 2.308) 23.658 17.026 ( 10.929 13.801 4.504) 18.171 17.478 ( 2.579 10.358 -1.110) 10.732 20.105 ( 19.666 -14.011 -2.636) 24.290 20.823 ( 0.958 -7.079 5.718) 9.150 46.514 ( 0.351 -8.396 0.154) 8.405 46.614 ( -1.886 -13.700 2.117) 13.990 99.497 ( 0.773 0.124 -1.602) 1.783 99.573 ( -0.144 0.781 -2.910) 3.017 100.231 ( -1.351 3.420 8.081) 8.878 100.332 ( -6.266 3.532 -1.132) 7.282 ======================= Grid point 264 (89/175) ======================= q-point: ( 0.38 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 7.465 4.257 -3.049) 9.119 1.522 ( 4.314 6.247 1.735) 7.787 1.739 ( -5.234 7.070 -3.318) 9.402 1.767 ( -5.089 1.480 -1.728) 5.574 2.183 ( 2.546 4.880 5.195) 7.569 2.248 ( -0.717 2.701 2.127) 3.512 3.649 ( 12.891 -3.542 -2.631) 13.625 4.024 ( -3.541 -1.161 -1.354) 3.964 4.264 ( -0.397 1.182 -1.026) 1.615 4.415 ( -4.398 8.666 -7.865) 12.502 5.308 ( 13.361 -6.554 -3.490) 15.285 5.748 ( -3.051 4.155 2.625) 5.785 5.883 ( 1.805 1.960 4.328) 5.082 6.309 ( -12.288 3.170 4.545) 13.479 7.449 ( -0.285 -7.544 -6.352) 9.866 7.714 ( -11.819 -17.877 -7.060) 22.564 12.675 ( 23.630 -2.930 -2.951) 23.993 13.573 ( -20.140 -2.316 -1.671) 20.341 14.627 ( 4.200 11.369 1.033) 12.164 14.970 ( -12.600 15.166 2.670) 19.897 17.229 ( 9.335 18.034 3.581) 20.620 17.482 ( -2.336 16.322 0.651) 16.501 20.472 ( 16.163 -17.472 0.840) 23.817 20.820 ( -1.904 -12.943 5.892) 14.348 46.525 ( 0.786 -9.201 0.574) 9.252 46.577 ( -1.777 -11.943 1.624) 12.183 99.516 ( 1.154 0.384 -1.990) 2.332 99.563 ( -0.859 0.614 -2.759) 2.954 100.206 ( -1.083 4.024 7.347) 8.446 100.234 ( -3.409 5.487 2.617) 6.970 ======================= Grid point 265 (90/175) ======================= q-point: (-0.50 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -5.235 3.047 -4.235) 7.391 1.531 ( 5.235 3.047 -4.235) 7.391 1.686 ( -2.199 6.129 -0.210) 6.515 1.686 ( 2.199 6.129 -0.210) 6.515 2.225 ( -1.628 3.414 3.623) 5.238 2.225 ( 1.628 3.414 3.623) 5.238 3.878 ( -9.954 -4.002 -1.878) 10.892 3.878 ( 9.954 -4.002 -1.878) 10.892 4.321 ( -4.609 6.966 -5.182) 9.829 4.321 ( 4.609 6.966 -5.182) 9.829 5.573 ( -12.140 -4.554 0.678) 12.984 5.573 ( 12.140 -4.554 0.678) 12.984 6.048 ( -12.285 3.998 6.012) 14.249 6.048 ( 12.285 3.998 6.012) 14.249 7.523 ( -7.105 -11.269 -8.162) 15.624 7.523 ( 7.105 -11.269 -8.162) 15.624 13.141 ( -22.956 -2.487 -2.449) 23.220 13.141 ( 22.956 -2.487 -2.449) 23.220 14.756 ( -8.772 12.528 2.164) 15.446 14.756 ( 8.772 12.528 2.164) 15.446 17.390 ( -6.624 19.048 2.246) 20.291 17.390 ( 6.624 19.048 2.246) 20.291 20.721 ( -8.619 -16.768 4.248) 19.326 20.721 ( 8.619 -16.768 4.248) 19.326 46.546 ( -1.320 -10.398 1.083) 10.537 46.546 ( 1.320 -10.398 1.083) 10.537 99.541 ( -1.290 0.545 -2.430) 2.804 99.541 ( 1.290 0.545 -2.430) 2.804 100.197 ( -0.461 5.134 5.520) 7.553 100.197 ( 0.461 5.134 5.520) 7.553 ======================= Grid point 270 (91/175) ======================= q-point: ( 0.00 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 0.000 7.150 8.902) 11.418 1.526 ( 0.000 12.685 -1.540) 12.778 1.901 ( 0.000 -0.489 -2.530) 2.577 2.023 ( 0.000 5.399 -3.223) 6.287 2.214 ( 0.000 4.762 -1.648) 5.039 2.296 ( 0.000 0.396 -5.480) 5.494 2.936 ( 0.000 -4.711 1.467) 4.934 4.071 ( 0.000 6.946 -6.845) 9.752 4.352 ( 0.000 -8.492 7.108) 11.074 4.545 ( 0.000 2.152 -3.191) 3.848 5.077 ( 0.000 4.414 -17.076) 17.637 5.774 ( 0.000 6.516 2.905) 7.135 6.005 ( 0.000 -1.045 0.232) 1.071 6.772 ( 0.000 5.216 -9.909) 11.198 7.639 ( 0.000 -27.593 -2.427) 27.699 7.767 ( 0.000 -7.816 0.322) 7.822 11.684 ( 0.000 -0.237 -0.116) 0.264 14.193 ( 0.000 -1.974 2.129) 2.903 14.817 ( 0.000 9.553 1.148) 9.621 16.062 ( 0.000 19.134 10.980) 22.060 16.791 ( 0.000 4.129 6.399) 7.616 17.371 ( 0.000 0.711 -2.087) 2.205 19.542 ( 0.000 -2.604 -3.994) 4.768 20.808 ( 0.000 0.711 4.506) 4.562 46.359 ( 0.000 -8.559 -0.372) 8.568 46.387 ( 0.000 -10.878 0.533) 10.891 99.467 ( 0.000 -1.260 -1.351) 1.848 99.583 ( 0.000 0.426 -3.518) 3.544 100.256 ( 0.000 -1.486 6.919) 7.077 100.562 ( 0.000 3.840 -8.333) 9.175 ======================= Grid point 271 (92/175) ======================= q-point: ( 0.12 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 2.329 6.179 6.425) 9.214 1.551 ( 2.357 11.979 -1.704) 12.327 1.890 ( -1.273 -0.703 -2.596) 2.975 2.009 ( -1.481 5.637 -3.720) 6.914 2.215 ( 0.171 3.934 -1.427) 4.189 2.292 ( -0.274 0.502 -4.615) 4.650 3.043 ( 10.289 -4.197 0.563) 11.127 4.080 ( 0.798 6.256 -5.919) 8.649 4.313 ( -3.523 -7.741 5.832) 10.312 4.568 ( 2.106 2.399 -3.356) 4.632 5.057 ( -1.703 3.094 -16.488) 16.862 5.794 ( 1.982 6.603 3.222) 7.610 5.991 ( -1.770 -1.638 0.800) 2.540 6.731 ( -4.059 5.438 -8.415) 10.811 7.527 ( -10.044 -24.967 -1.353) 26.946 7.721 ( -4.407 -8.357 -0.228) 9.450 11.823 ( 13.377 -0.810 -0.571) 13.414 14.113 ( -7.914 -1.943 1.758) 8.337 14.801 ( -1.313 9.400 1.468) 9.604 15.888 ( -14.690 16.495 9.843) 24.182 16.970 ( 14.998 7.791 6.988) 18.289 17.476 ( 9.391 3.607 -0.335) 10.065 19.628 ( 8.423 -5.417 -3.523) 10.616 20.775 ( -3.191 -1.230 4.758) 5.860 46.357 ( -0.106 -8.573 -0.308) 8.579 46.382 ( -0.401 -10.599 0.512) 10.619 99.473 ( 0.579 -1.120 -1.492) 1.954 99.583 ( -0.055 0.306 -3.457) 3.470 100.253 ( -0.273 -0.992 6.701) 6.779 100.526 ( -3.348 4.526 -6.949) 8.943 ======================= Grid point 272 (93/175) ======================= q-point: ( 0.25 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 4.163 4.208 1.211) 6.042 1.606 ( 2.815 9.748 -2.698) 10.499 1.848 ( -2.855 -0.204 -3.083) 4.207 1.963 ( -3.139 6.355 -4.552) 8.424 2.224 ( 0.727 2.472 -1.145) 2.820 2.288 ( -0.235 0.366 -2.845) 2.878 3.306 ( 14.901 -3.221 -1.201) 15.292 4.081 ( -2.093 1.902 -2.482) 3.763 4.253 ( -0.718 -3.006 1.028) 3.257 4.608 ( 0.949 4.936 -5.207) 7.237 5.039 ( 1.236 -2.342 -12.525) 12.802 5.848 ( 2.697 6.173 3.580) 7.629 5.917 ( -5.249 -3.122 2.461) 6.584 6.606 ( -8.878 5.051 -3.372) 10.756 7.322 ( -8.282 -19.520 -1.204) 21.239 7.605 ( -6.898 -8.070 -1.257) 10.691 12.177 ( 21.181 -1.527 -1.175) 21.269 13.885 ( -14.803 -1.786 0.922) 14.939 14.784 ( 0.131 9.062 2.625) 9.435 15.560 ( -17.283 13.707 8.785) 23.743 17.297 ( 16.502 13.571 7.143) 22.528 17.680 ( 9.513 10.055 2.679) 14.099 19.857 ( 13.861 -11.431 -1.730) 18.050 20.690 ( -5.180 -6.408 5.262) 9.776 46.355 ( -0.124 -8.616 -0.145) 8.618 46.372 ( -0.558 -9.953 0.452) 9.979 99.490 ( 1.076 -0.777 -1.864) 2.288 99.579 ( -0.388 0.051 -3.309) 3.332 100.249 ( -0.033 0.431 6.014) 6.029 100.443 ( -4.626 5.568 -3.604) 8.087 ======================= Grid point 273 (94/175) ======================= q-point: ( 0.38 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 5.592 2.140 -3.412) 6.892 1.637 ( -0.789 4.200 -4.953) 6.542 1.798 ( -1.067 4.305 -3.267) 5.508 1.892 ( -3.714 7.356 -4.399) 9.341 2.243 ( 1.108 1.188 -1.151) 1.991 2.280 ( -0.555 0.140 -1.745) 1.837 3.591 ( 12.954 -2.489 -2.484) 13.423 3.978 ( -7.253 -2.704 -0.836) 7.786 4.313 ( 5.711 3.210 -3.831) 7.589 4.571 ( -4.761 7.581 -8.362) 12.250 5.156 ( 10.743 -8.857 -4.428) 14.610 5.713 ( -12.389 -6.447 1.996) 14.108 5.969 ( 6.752 5.803 5.486) 10.457 6.381 ( -12.848 3.869 2.729) 13.692 7.250 ( 0.891 -12.580 -2.802) 12.919 7.461 ( -7.359 -7.732 -2.313) 10.922 12.631 ( 23.846 -1.630 -1.212) 23.932 13.536 ( -20.026 -1.560 0.015) 20.086 14.827 ( 4.550 8.973 4.546) 11.040 15.231 ( -15.200 11.414 7.924) 20.594 17.589 ( 12.337 18.400 6.744) 23.157 17.806 ( 2.491 16.454 4.783) 17.315 20.145 ( 14.254 -15.942 1.242) 21.421 20.570 ( -7.071 -12.502 5.279) 15.302 46.353 ( -0.009 -8.703 0.054) 8.703 46.362 ( -0.451 -9.309 0.358) 9.327 99.515 ( 1.384 -0.424 -2.339) 2.750 99.566 ( -0.949 -0.132 -3.101) 3.246 100.257 ( 0.970 2.421 4.809) 5.470 100.355 ( -3.955 5.542 0.070) 6.809 ======================= Grid point 274 (95/175) ======================= q-point: (-0.50 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -5.484 0.777 -5.769) 7.997 1.565 ( 5.484 0.777 -5.769) 7.997 1.824 ( -2.933 7.864 -3.578) 9.124 1.824 ( 2.933 7.864 -3.578) 9.124 2.265 ( -0.991 0.360 -1.362) 1.722 2.265 ( 0.991 0.360 -1.362) 1.722 3.812 ( -9.510 -2.609 -2.185) 10.100 3.812 ( 9.510 -2.609 -2.185) 10.100 4.446 ( -7.075 5.966 -6.941) 11.568 4.446 ( 7.075 5.966 -6.941) 11.568 5.428 ( -15.249 -9.668 0.399) 18.059 5.428 ( 15.249 -9.668 0.399) 18.059 6.140 ( -10.596 4.982 5.459) 12.919 6.140 ( 10.596 4.982 5.459) 12.919 7.325 ( -5.885 -8.747 -3.025) 10.968 7.325 ( 5.885 -8.747 -3.025) 10.968 13.103 ( -23.161 -1.506 -0.746) 23.222 13.103 ( 23.161 -1.506 -0.746) 23.222 14.974 ( -10.322 9.714 6.530) 15.606 14.974 ( 10.322 9.714 6.530) 15.606 17.772 ( -5.739 19.661 5.981) 21.337 17.772 ( 5.739 19.661 5.981) 21.337 20.396 ( -10.693 -16.300 3.965) 19.893 20.396 ( 10.693 -16.300 3.965) 19.893 46.355 ( -0.213 -8.897 0.229) 8.902 46.355 ( 0.213 -8.897 0.229) 8.902 99.543 ( -1.361 -0.227 -2.781) 3.105 99.543 ( 1.361 -0.227 -2.781) 3.105 100.291 ( -2.477 4.320 2.927) 5.776 100.291 ( 2.477 4.320 2.927) 5.776 ======================= Grid point 279 (96/175) ======================= q-point: ( 0.00 0.42 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 4.078 6.703) 7.847 1.759 ( 0.000 10.749 -3.661) 11.356 1.900 ( 0.000 0.229 -1.517) 1.535 2.108 ( 0.000 3.461 -6.672) 7.516 2.237 ( 0.000 -1.876 -9.306) 9.493 2.297 ( 0.000 -0.428 -6.181) 6.196 2.856 ( 0.000 -3.208 2.230) 3.907 4.195 ( 0.000 5.311 -9.285) 10.697 4.205 ( 0.000 -6.102 5.858) 8.459 4.561 ( 0.000 -0.270 -4.717) 4.725 5.153 ( 0.000 3.371 -15.134) 15.505 5.876 ( 0.000 3.867 3.594) 5.279 5.989 ( 0.000 -0.553 0.859) 1.022 6.790 ( 0.000 -4.268 -3.322) 5.409 7.182 ( 0.000 -13.378 -10.573) 17.052 7.719 ( 0.000 -1.185 2.016) 2.338 11.680 ( 0.000 -0.137 -0.135) 0.192 14.161 ( 0.000 -1.186 3.275) 3.483 14.968 ( 0.000 5.610 3.030) 6.376 16.352 ( 0.000 10.433 18.293) 21.059 16.856 ( 0.000 2.400 6.962) 7.364 17.382 ( 0.000 0.425 -0.842) 0.943 19.500 ( 0.000 -1.561 -4.152) 4.436 20.820 ( 0.000 0.471 4.710) 4.733 46.181 ( 0.000 -7.046 -0.920) 7.106 46.265 ( 0.000 -3.935 -0.508) 3.968 99.440 ( 0.000 -1.267 -1.663) 2.090 99.590 ( 0.000 0.260 -3.618) 3.627 100.238 ( 0.000 -0.431 3.527) 3.553 100.623 ( 0.000 2.250 -6.884) 7.243 ======================= Grid point 280 (97/175) ======================= q-point: ( 0.12 0.42 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 0.961 3.533 4.751) 5.998 1.765 ( 0.157 8.727 -4.383) 9.767 1.894 ( -0.333 1.843 -1.676) 2.513 2.101 ( -0.842 3.816 -6.845) 7.883 2.234 ( -0.176 -1.796 -8.566) 8.754 2.280 ( -1.397 -1.518 -5.550) 5.921 2.975 ( 11.208 -2.619 1.357) 11.590 4.159 ( -3.555 -2.578 1.761) 4.731 4.214 ( 1.093 1.967 -5.187) 5.654 4.584 ( 2.402 -0.451 -4.308) 4.953 5.118 ( -3.512 3.041 -15.280) 15.971 5.897 ( 2.049 3.880 3.865) 5.848 5.957 ( -3.651 -1.759 1.218) 4.232 6.780 ( -1.209 -1.245 -3.746) 4.129 7.090 ( -8.129 -14.428 -7.327) 18.109 7.664 ( -5.222 -1.262 1.980) 5.725 11.812 ( 12.804 -0.348 -0.268) 12.812 14.083 ( -7.779 -1.109 2.943) 8.391 14.947 ( -1.694 5.386 3.275) 6.528 16.131 ( -17.196 8.435 14.845) 24.233 17.098 ( 19.329 4.978 9.043) 21.913 17.535 ( 13.739 2.303 2.065) 14.083 19.544 ( 4.439 -3.072 -3.691) 6.539 20.756 ( -6.216 -0.668 4.609) 7.767 46.183 ( 0.236 -6.866 -0.858) 6.923 46.261 ( -0.402 -3.996 -0.475) 4.044 99.449 ( 0.847 -1.140 -1.810) 2.301 99.588 ( -0.237 0.184 -3.575) 3.588 100.243 ( 0.521 -0.142 3.498) 3.540 100.596 ( -2.678 2.465 -5.962) 6.985 ======================= Grid point 281 (98/175) ======================= q-point: ( 0.25 0.42 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 2.403 2.313 0.405) 3.360 1.743 ( -2.593 2.878 -5.621) 6.826 1.901 ( 1.203 6.814 -2.925) 7.512 2.073 ( -1.958 4.944 -7.236) 8.980 2.231 ( -0.112 -1.726 -6.857) 7.071 2.254 ( -1.023 -3.443 -4.846) 6.032 3.256 ( 15.714 -1.884 -0.347) 15.831 4.064 ( -5.714 -2.496 1.358) 6.381 4.260 ( 3.890 2.591 -5.567) 7.268 4.659 ( 4.993 0.325 -3.289) 5.988 5.020 ( -5.786 0.586 -14.498) 15.621 5.823 ( -9.962 -4.632 1.801) 11.133 5.960 ( 4.161 3.825 4.798) 7.414 6.687 ( -9.869 3.421 -4.110) 11.225 6.970 ( -0.690 -14.002 -0.164) 14.020 7.530 ( -7.833 -1.884 1.756) 8.246 12.157 ( 20.915 -0.621 -0.406) 20.928 13.858 ( -14.589 -0.945 2.124) 14.773 14.922 ( -0.193 5.024 4.497) 6.745 15.762 ( -19.009 7.100 12.630) 23.902 17.521 ( 21.658 8.793 9.761) 25.331 17.845 ( 15.424 6.431 6.527) 17.941 19.675 ( 8.602 -6.934 -2.253) 11.276 20.587 ( -10.413 -3.961 4.267) 11.930 46.190 ( 0.476 -6.385 -0.699) 6.441 46.250 ( -0.704 -4.197 -0.402) 4.275 99.472 ( 1.462 -0.833 -2.185) 2.758 99.580 ( -0.598 0.020 -3.462) 3.514 100.260 ( 1.306 0.607 3.307) 3.607 100.525 ( -4.233 2.819 -3.647) 6.258 ======================= Grid point 282 (99/175) ======================= q-point: ( 0.38 0.42 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 4.006 0.990 -3.744) 5.572 1.668 ( -4.620 0.119 -6.383) 7.880 1.935 ( 2.017 8.596 -4.893) 10.094 2.027 ( -2.476 6.463 -7.090) 9.908 2.230 ( 0.025 -2.383 -5.420) 5.921 2.241 ( -0.468 -4.187 -4.932) 6.487 3.554 ( 13.442 -1.299 -2.132) 13.672 3.938 ( -7.006 -1.370 -0.891) 7.194 4.375 ( 7.596 2.906 -6.168) 10.207 4.710 ( -3.762 6.830 -8.058) 11.213 4.982 ( 6.378 -8.608 -5.040) 11.840 5.564 ( -15.553 -7.454 2.237) 17.392 6.066 ( 6.520 3.786 5.526) 9.348 6.445 ( -12.520 2.497 1.431) 12.846 7.043 ( 6.459 -7.658 1.047) 10.073 7.364 ( -8.612 -3.033 1.489) 9.251 12.609 ( 23.895 -0.675 -0.233) 23.905 13.513 ( -19.854 -0.772 1.152) 19.903 14.963 ( 4.709 4.908 6.796) 9.615 15.401 ( -16.662 6.058 11.196) 20.968 17.903 ( 15.625 12.839 10.139) 22.623 18.083 ( 7.329 11.136 9.201) 16.198 19.878 ( 11.474 -10.834 -0.023) 15.781 20.360 ( -12.034 -8.473 3.540) 15.138 46.202 ( 0.694 -5.746 -0.515) 5.810 46.234 ( -0.849 -4.567 -0.353) 4.658 99.504 ( 1.692 -0.503 -2.634) 3.171 99.563 ( -1.082 -0.129 -3.289) 3.465 100.297 ( 2.403 1.537 2.674) 3.910 100.437 ( -4.389 2.834 -0.937) 5.308 ======================= Grid point 283 (100/175) ======================= q-point: (-0.50 0.42 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -4.962 0.037 -6.079) 7.847 1.571 ( 4.962 0.037 -6.079) 7.847 1.979 ( -2.341 7.879 -6.268) 10.337 1.979 ( 2.341 7.879 -6.268) 10.337 2.233 ( -0.274 -3.527 -5.057) 6.171 2.233 ( 0.274 -3.527 -5.057) 6.171 3.778 ( -9.319 -0.956 -2.486) 9.692 3.778 ( 9.319 -0.956 -2.486) 9.692 4.551 ( -9.606 4.749 -8.676) 13.788 4.551 ( 9.606 4.749 -8.676) 13.788 5.236 ( -16.299 -8.982 1.293) 18.655 5.236 ( 16.299 -8.982 1.293) 18.655 6.224 ( -9.510 3.299 4.922) 11.205 6.224 ( 9.510 3.299 4.922) 11.205 7.194 ( -8.351 -4.685 1.281) 9.661 7.194 ( 8.351 -4.685 1.281) 9.661 13.082 ( -23.160 -0.673 0.311) 23.172 13.082 ( 23.160 -0.673 0.311) 23.172 15.121 ( -11.218 5.254 9.299) 15.490 15.121 ( 11.218 5.254 9.299) 15.490 18.110 ( -4.740 14.006 10.123) 17.920 18.110 ( 4.740 14.006 10.123) 17.920 20.117 ( -12.296 -11.604 2.144) 17.042 20.117 ( 12.296 -11.604 2.144) 17.042 46.217 ( -0.835 -5.102 -0.385) 5.184 46.217 ( 0.835 -5.102 -0.385) 5.184 99.537 ( -1.520 -0.273 -3.021) 3.393 99.537 ( 1.520 -0.273 -3.021) 3.393 100.357 ( -3.582 2.360 1.292) 4.480 100.357 ( 3.582 2.360 1.292) 4.480 ======================= Grid point 288 (101/175) ======================= q-point: ( 0.00 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 0.000 0.000 5.753) 5.753 1.884 ( 0.000 0.000 -2.356) 2.356 1.903 ( 0.000 0.000 -1.024) 1.024 2.155 ( 0.000 0.000 -9.065) 9.065 2.187 ( 0.000 0.000 -12.596) 12.596 2.290 ( 0.000 0.000 -6.659) 6.659 2.823 ( 0.000 0.000 2.554) 2.554 4.142 ( 0.000 0.000 4.742) 4.742 4.252 ( 0.000 0.000 -10.372) 10.372 4.553 ( 0.000 0.000 -5.046) 5.046 5.190 ( 0.000 0.000 -14.439) 14.439 5.915 ( 0.000 0.000 3.865) 3.865 5.984 ( 0.000 0.000 1.089) 1.089 6.707 ( 0.000 0.000 1.020) 1.020 7.085 ( 0.000 0.000 -14.674) 14.674 7.708 ( 0.000 0.000 2.213) 2.213 11.679 ( 0.000 0.000 -0.141) 0.141 14.149 ( 0.000 0.000 3.702) 3.702 15.023 ( 0.000 0.000 3.727) 3.727 16.455 ( 0.000 0.000 20.861) 20.861 16.880 ( 0.000 0.000 7.149) 7.149 17.387 ( 0.000 0.000 -0.367) 0.367 19.485 ( 0.000 0.000 -4.219) 4.219 20.825 ( 0.000 0.000 4.787) 4.787 46.111 ( 0.000 0.000 -1.418) 1.418 46.226 ( 0.000 0.000 -0.582) 0.582 99.427 ( 0.000 0.000 -1.837) 1.837 99.593 ( 0.000 0.000 -3.610) 3.610 100.235 ( 0.000 0.000 2.438) 2.438 100.645 ( 0.000 0.000 -6.487) 6.487 ======================= Grid point 290 (102/175) ======================= q-point: ( 0.12 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 0.477 0.000 3.988) 4.016 1.835 ( -3.217 0.000 -3.499) 4.753 1.953 ( 3.091 0.000 -0.694) 3.168 2.154 ( -0.112 0.000 -9.039) 9.039 2.177 ( -1.017 -0.000 -12.383) 12.425 2.263 ( -2.225 0.000 -5.734) 6.150 2.949 ( 11.666 0.000 1.628) 11.779 4.111 ( -2.899 0.000 3.888) 4.850 4.256 ( 0.695 0.000 -9.303) 9.329 4.574 ( 2.199 0.000 -4.525) 5.031 5.153 ( -3.828 0.000 -14.790) 15.278 5.936 ( -5.156 0.000 1.252) 5.306 5.936 ( 2.114 -0.000 4.174) 4.679 6.731 ( 2.647 0.000 1.471) 3.028 6.981 ( -9.864 0.000 -12.073) 15.590 7.652 ( -5.330 0.000 2.343) 5.822 11.809 ( 12.650 0.000 -0.181) 12.651 14.072 ( -7.706 0.000 3.381) 8.416 15.001 ( -1.895 0.000 3.926) 4.360 16.212 ( -18.052 0.000 16.307) 24.327 17.148 ( 20.928 0.000 9.969) 23.181 17.558 ( 15.437 0.000 3.121) 15.750 19.514 ( 2.978 0.000 -3.829) 4.851 20.750 ( -7.353 0.000 4.521) 8.632 46.115 ( 0.409 0.000 -1.329) 1.391 46.222 ( -0.467 0.000 -0.556) 0.726 99.437 ( 0.974 0.000 -1.980) 2.206 99.590 ( -0.307 0.000 -3.578) 3.591 100.242 ( 0.788 0.000 2.471) 2.594 100.620 ( -2.506 0.000 -5.698) 6.225 ======================= Grid point 292 (103/175) ======================= q-point: ( 0.25 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 1.727 0.000 -0.042) 1.728 1.760 ( -4.284 0.000 -5.099) 6.660 2.015 ( 2.981 0.000 -1.744) 3.453 2.151 ( -1.195 -3.282 -10.869) 11.417 2.151 ( -0.534 3.282 -9.294) 9.871 2.218 ( -2.112 0.000 -4.874) 5.312 3.237 ( 16.026 0.000 -0.045) 16.026 4.034 ( -4.719 0.000 1.608) 4.986 4.294 ( 3.506 0.000 -7.453) 8.237 4.652 ( 6.137 0.000 -2.608) 6.669 5.035 ( -8.086 0.000 -15.074) 17.106 5.768 ( -11.727 0.000 1.877) 11.876 5.999 ( 4.198 0.000 4.937) 6.480 6.734 ( -13.766 0.000 -5.654) 14.882 6.819 ( 6.164 0.000 2.284) 6.574 7.512 ( -8.295 0.000 2.615) 8.698 12.151 ( 20.841 0.000 -0.175) 20.842 13.849 ( -14.496 0.000 2.557) 14.720 14.972 ( -0.342 0.000 5.144) 5.155 15.831 ( -19.534 0.000 13.845) 23.943 17.610 ( 23.979 0.000 10.903) 26.341 17.910 ( 17.835 0.000 8.246) 19.649 19.605 ( 6.255 0.000 -2.719) 6.820 20.547 ( -12.574 0.000 3.724) 13.114 46.127 ( 0.767 0.000 -1.101) 1.342 46.208 ( -0.847 0.000 -0.507) 0.987 99.463 ( 1.646 0.000 -2.339) 2.860 99.580 ( -0.684 0.000 -3.489) 3.556 100.267 ( 1.729 0.000 2.427) 2.980 100.552 ( -4.114 0.000 -3.688) 5.525 ======================= Grid point 294 (104/175) ======================= q-point: ( 0.38 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 3.387 0.000 -3.988) 5.232 1.667 ( -4.924 0.000 -6.315) 8.008 2.065 ( 2.013 0.000 -4.342) 4.786 2.122 ( -1.335 0.000 -9.837) 9.927 2.148 ( 0.077 -0.000 -7.468) 7.468 2.181 ( -1.535 0.000 -5.179) 5.402 3.541 ( 13.748 0.000 -1.997) 13.892 3.925 ( -6.431 0.000 -1.117) 6.527 4.408 ( 8.021 0.000 -7.413) 10.922 4.835 ( 12.462 0.001 0.487) 12.471 4.838 ( -11.352 -0.001 -13.559) 17.684 5.481 ( -16.616 0.000 2.693) 16.833 6.104 ( 6.419 0.000 5.527) 8.470 6.470 ( -12.248 0.000 0.950) 12.285 6.968 ( 8.527 0.000 2.799) 8.975 7.335 ( -9.311 0.000 2.850) 9.738 12.603 ( 23.899 0.000 0.076) 23.899 13.506 ( -19.775 0.000 1.548) 19.836 15.011 ( 4.751 0.000 7.561) 8.930 15.461 ( -17.123 0.000 12.283) 21.073 18.036 ( 17.396 0.000 11.895) 21.074 18.197 ( 9.680 0.000 11.334) 14.906 19.765 ( 9.864 0.000 -1.086) 9.923 20.273 ( -14.425 0.000 2.428) 14.628 46.145 ( 1.024 0.000 -0.827) 1.316 46.189 ( -1.079 0.000 -0.504) 1.191 99.499 ( 1.847 0.000 -2.760) 3.321 99.562 ( -1.155 0.000 -3.344) 3.538 100.312 ( 2.838 0.000 1.960) 3.449 100.464 ( -4.493 0.000 -1.276) 4.671 ======================= Grid point 296 (105/175) ======================= q-point: (-0.50 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -4.642 0.000 -6.199) 7.745 1.571 ( 4.642 0.000 -6.199) 7.745 2.097 ( -1.302 0.000 -7.330) 7.445 2.097 ( 1.302 0.000 -7.330) 7.445 2.157 ( -0.879 -0.000 -6.172) 6.234 2.157 ( 0.879 0.000 -6.172) 6.234 3.770 ( -9.392 0.000 -2.670) 9.764 3.770 ( 9.392 0.000 -2.670) 9.764 4.605 ( -11.421 0.000 -10.127) 15.264 4.605 ( 11.421 0.000 -10.127) 15.264 5.137 ( -17.152 0.000 2.590) 17.346 5.137 ( 17.152 0.000 2.590) 17.346 6.257 ( -9.132 0.000 4.690) 10.266 6.257 ( 9.132 0.000 4.690) 10.266 7.148 ( -9.382 0.000 2.946) 9.833 7.148 ( 9.382 0.000 2.946) 9.833 13.076 ( -23.135 0.000 0.662) 23.144 13.076 ( 23.135 0.000 0.662) 23.144 15.172 ( -11.507 0.000 10.235) 15.400 15.172 ( 11.507 0.000 10.235) 15.400 18.257 ( -4.148 0.000 12.340) 13.018 18.257 ( 4.148 0.000 12.340) 13.018 19.995 ( -13.079 0.000 0.745) 13.100 19.995 ( 13.079 0.000 0.745) 13.100 46.167 ( -1.137 0.000 -0.608) 1.289 46.167 ( 1.137 0.000 -0.608) 1.289 99.534 ( -1.616 0.000 -3.110) 3.505 99.534 ( 1.616 0.000 -3.110) 3.505 100.380 ( -3.901 0.000 0.742) 3.971 100.380 ( 3.901 0.000 0.742) 3.971 ======================= Grid point 351 (106/175) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.000 0.000 14.548) 14.548 1.230 ( 0.000 0.000 15.006) 15.006 1.665 ( 0.000 0.000 2.154) 2.154 1.833 ( 0.000 0.000 -7.676) 7.676 1.981 ( 0.000 0.000 22.363) 22.363 2.374 ( 0.000 0.000 4.727) 4.727 3.190 ( 0.000 0.000 -0.219) 0.219 3.931 ( 0.000 0.000 5.145) 5.145 3.995 ( 0.000 0.000 -0.652) 0.652 4.204 ( 0.000 0.000 1.758) 1.758 5.165 ( 0.000 0.000 -15.240) 15.240 5.273 ( 0.000 0.000 0.589) 0.589 5.689 ( 0.000 0.000 4.422) 4.422 6.040 ( 0.000 0.000 -1.821) 1.821 7.936 ( 0.000 0.000 0.769) 0.769 9.873 ( 0.000 0.000 -6.658) 6.658 11.698 ( 0.000 0.000 -0.035) 0.035 13.850 ( 0.000 0.000 -6.588) 6.588 14.168 ( 0.000 0.000 -11.224) 11.224 14.544 ( 0.000 0.000 -3.773) 3.773 16.628 ( 0.000 0.000 5.532) 5.532 17.166 ( 0.000 0.000 -8.241) 8.241 19.631 ( 0.000 0.000 -2.720) 2.720 20.847 ( 0.000 0.000 2.846) 2.846 46.810 ( 0.000 0.000 0.363) 0.363 47.395 ( 0.000 0.000 -1.926) 1.926 99.442 ( 0.000 0.000 -0.006) 0.006 99.456 ( 0.000 0.000 -0.068) 0.068 99.887 ( 0.000 0.000 3.952) 3.952 101.042 ( 0.000 0.000 0.405) 0.405 ======================= Grid point 352 (107/175) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 4.162 0.000 13.482) 14.110 1.256 ( 2.505 0.000 14.357) 14.574 1.655 ( -0.976 0.000 2.599) 2.777 1.828 ( -0.674 0.000 -7.322) 7.353 2.027 ( 4.233 0.000 20.441) 20.874 2.367 ( -0.408 0.000 5.466) 5.481 3.269 ( 7.697 0.000 -1.308) 7.807 3.922 ( -0.666 0.000 4.655) 4.702 3.995 ( -0.069 0.000 -0.441) 0.447 4.352 ( 12.662 0.000 3.096) 13.035 5.116 ( -3.121 0.000 -14.633) 14.962 5.306 ( 3.071 0.000 0.928) 3.208 5.684 ( -0.531 0.000 4.382) 4.414 6.116 ( 6.896 0.000 -3.349) 7.666 7.834 ( -9.524 0.000 0.807) 9.558 9.592 ( -25.944 0.000 -4.717) 26.370 11.871 ( 15.775 0.000 -3.002) 16.058 13.864 ( 1.380 0.000 -6.696) 6.837 14.158 ( -0.969 0.000 -10.972) 11.014 14.387 ( -14.457 0.000 -3.260) 14.820 16.623 ( -0.423 0.000 4.966) 4.984 17.121 ( -4.396 0.000 -7.798) 8.952 19.934 ( 27.217 0.000 -5.144) 27.699 20.943 ( 9.072 0.000 3.117) 9.592 46.818 ( 0.839 0.000 0.497) 0.975 47.345 ( -4.685 0.000 -0.725) 4.741 99.442 ( 0.067 0.000 0.013) 0.068 99.455 ( -0.040 0.000 -0.045) 0.060 99.905 ( 1.929 0.000 4.376) 4.782 100.935 ( -9.853 0.000 3.342) 10.405 ======================= Grid point 353 (108/175) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 259 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 4.277 0.000 9.791) 10.685 1.323 ( 4.092 0.000 12.666) 13.311 1.625 ( -2.093 0.000 3.869) 4.399 1.780 ( -4.555 0.000 -6.388) 7.846 2.137 ( 6.277 0.000 17.453) 18.547 2.364 ( 0.016 0.000 7.624) 7.624 3.482 ( 13.324 0.000 -2.858) 13.627 3.913 ( -0.108 0.000 3.693) 3.695 3.989 ( -0.601 0.000 -0.100) 0.610 4.523 ( -0.273 0.000 2.503) 2.518 5.195 ( 14.949 0.000 -9.145) 17.525 5.386 ( 4.707 0.000 1.735) 5.016 5.666 ( -1.317 0.000 4.239) 4.439 6.274 ( 7.819 0.000 -4.519) 9.031 7.604 ( -11.997 0.000 -0.816) 12.025 8.949 ( -36.319 0.000 -5.771) 36.775 12.256 ( 21.648 0.000 -5.810) 22.414 13.903 ( 2.482 0.000 -7.029) 7.454 14.031 ( -20.224 0.000 -3.353) 20.500 14.130 ( -1.923 0.000 -10.285) 10.464 16.619 ( 0.311 0.000 3.350) 3.364 17.002 ( -7.143 0.000 -6.492) 9.652 20.551 ( 31.335 0.000 -5.838) 31.874 21.166 ( 11.935 0.000 3.558) 12.454 46.846 ( 2.018 0.000 0.853) 2.191 47.228 ( -6.565 0.000 1.146) 6.664 99.444 ( 0.117 0.000 0.056) 0.130 99.454 ( -0.080 0.000 0.012) 0.081 99.966 ( 4.260 0.000 5.503) 6.959 100.697 ( -12.971 0.000 7.656) 15.062 ======================= Grid point 354 (109/175) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 6.011 0.000 4.322) 7.403 1.411 ( 4.540 0.000 10.430) 11.375 1.572 ( -3.234 0.000 5.769) 6.613 1.655 ( -7.509 0.000 -4.056) 8.534 2.251 ( 4.798 0.000 14.456) 15.231 2.358 ( -0.843 0.000 10.156) 10.190 3.779 ( 15.968 0.000 -3.167) 16.279 3.921 ( 0.877 0.000 2.546) 2.693 3.971 ( -1.172 0.000 0.485) 1.269 4.373 ( -12.082 0.000 -1.575) 12.185 5.482 ( 4.735 0.000 2.643) 5.423 5.629 ( -2.456 0.000 3.936) 4.639 5.638 ( 25.842 0.000 1.409) 25.880 6.354 ( -2.476 0.000 0.467) 2.519 7.450 ( -0.456 0.000 -8.238) 8.250 8.231 ( -34.137 0.000 -11.437) 36.002 12.702 ( 22.916 0.000 -6.083) 23.709 13.607 ( -22.142 0.000 -4.269) 22.550 13.960 ( 3.112 0.000 -7.602) 8.214 14.083 ( -2.734 0.000 -9.354) 9.745 16.646 ( 2.522 0.000 0.951) 2.695 16.854 ( -7.364 0.000 -4.415) 8.587 21.085 ( 21.021 0.000 -2.148) 21.131 21.358 ( 6.006 0.000 3.377) 6.890 46.901 ( 3.504 0.000 1.343) 3.752 47.098 ( -6.253 0.000 1.946) 6.548 99.447 ( 0.142 0.000 0.096) 0.171 99.452 ( -0.115 0.000 0.072) 0.136 100.076 ( 6.837 0.000 7.012) 9.794 100.448 ( -11.732 0.000 9.166) 14.888 ======================= Grid point 355 (110/175) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -4.140 0.000 8.040) 9.044 1.498 ( 4.140 0.000 8.040) 9.044 1.500 ( -7.721 0.000 -0.608) 7.744 1.500 ( 7.721 0.000 -0.608) 7.744 2.325 ( -2.634 0.000 12.253) 12.533 2.325 ( 2.634 0.000 12.253) 12.533 3.944 ( -1.370 0.000 1.406) 1.963 3.944 ( 1.370 0.000 1.406) 1.963 4.095 ( -15.374 0.000 -2.712) 15.612 4.095 ( 15.374 0.000 -2.712) 15.612 5.567 ( -3.757 0.000 3.409) 5.073 5.567 ( 3.757 0.000 3.409) 5.073 6.118 ( -20.153 0.000 5.943) 21.011 6.118 ( 20.153 0.000 5.943) 21.011 7.662 ( -21.281 0.000 -14.952) 26.008 7.662 ( 21.281 0.000 -14.952) 26.008 13.158 ( -22.867 0.000 -5.297) 23.472 13.158 ( 22.867 0.000 -5.297) 23.472 14.023 ( -3.185 0.000 -8.402) 8.986 14.023 ( 3.185 0.000 -8.402) 8.986 16.724 ( -5.383 0.000 -1.801) 5.677 16.724 ( 5.383 0.000 -1.801) 5.677 21.360 ( -6.573 0.000 1.641) 6.775 21.360 ( 6.573 0.000 1.641) 6.775 46.986 ( -5.026 0.000 1.820) 5.346 46.986 ( 5.026 0.000 1.820) 5.346 99.450 ( -0.139 0.000 0.105) 0.174 99.450 ( 0.139 0.000 0.105) 0.174 100.238 ( -9.378 0.000 8.488) 12.649 100.238 ( 9.378 0.000 8.488) 12.649 ======================= Grid point 360 (111/175) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 0.000 3.114 14.179) 14.517 1.261 ( 0.000 2.861 14.470) 14.750 1.696 ( 0.000 3.274 2.546) 4.147 1.833 ( 0.000 0.010 -7.319) 7.319 2.019 ( 0.000 3.593 18.263) 18.613 2.347 ( 0.000 -2.680 3.339) 4.282 3.170 ( 0.000 -1.988 -0.005) 1.988 3.909 ( 0.000 -1.623 4.815) 5.081 4.124 ( 0.000 11.704 -4.251) 12.452 4.253 ( 0.000 4.315 0.449) 4.338 5.032 ( 0.000 -9.535 -7.568) 12.173 5.350 ( 0.000 6.095 -0.338) 6.105 5.873 ( 0.000 15.601 -0.850) 15.624 6.037 ( 0.000 -0.295 -1.581) 1.608 7.916 ( 0.000 -1.951 0.972) 2.180 9.658 ( 0.000 -21.618 -6.278) 22.511 11.696 ( 0.000 -0.150 -0.042) 0.156 13.941 ( 0.000 8.443 -5.800) 10.243 14.367 ( 0.000 18.174 -8.038) 19.873 14.529 ( 0.000 0.763 -5.362) 5.416 16.656 ( 0.000 2.774 5.744) 6.379 17.179 ( 0.000 1.321 -7.877) 7.987 19.618 ( 0.000 -1.378 -2.726) 3.054 20.850 ( 0.000 0.280 2.902) 2.916 46.769 ( 0.000 -4.200 0.300) 4.211 47.290 ( 0.000 -10.371 -0.772) 10.399 99.453 ( 0.000 -0.049 -0.525) 0.527 99.463 ( 0.000 1.746 -0.553) 1.831 99.960 ( 0.000 7.043 2.627) 7.516 100.945 ( 0.000 -9.249 1.717) 9.407 ======================= Grid point 361 (112/175) ======================= q-point: ( 0.12 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 3.077 1.933 13.331) 13.817 1.292 ( 3.065 3.359 13.430) 14.179 1.688 ( -0.852 3.368 2.730) 4.418 1.828 ( -0.818 -0.014 -7.219) 7.266 2.057 ( 3.671 2.952 17.138) 17.773 2.341 ( -0.343 -2.616 4.082) 4.860 3.249 ( 7.703 -1.991 -1.001) 8.019 3.919 ( 0.763 -0.544 4.376) 4.475 4.078 ( -2.348 7.949 -2.851) 8.765 4.402 ( 11.206 4.789 1.576) 12.288 5.000 ( -1.713 -8.959 -9.217) 12.967 5.374 ( 2.437 5.999 0.403) 6.488 5.834 ( -2.607 12.186 1.496) 12.551 6.128 ( 7.352 1.693 -3.829) 8.461 7.818 ( -9.162 -1.561 0.971) 9.345 9.398 ( -24.204 -19.620 -4.950) 31.548 11.861 ( 15.139 -0.957 -2.475) 15.370 13.948 ( 0.658 7.682 -5.861) 9.685 14.325 ( -6.276 9.706 -4.769) 12.504 14.409 ( -8.720 9.739 -7.879) 15.263 16.662 ( 0.578 3.947 5.147) 6.512 17.146 ( -3.247 2.618 -7.432) 8.523 19.896 ( 25.307 -3.708 -4.435) 25.959 20.936 ( 8.158 -0.718 3.223) 8.801 46.776 ( 0.777 -4.260 0.424) 4.351 47.247 ( -4.019 -9.691 0.058) 10.491 99.454 ( 0.126 0.012 -0.479) 0.495 99.464 ( 0.046 1.817 -0.602) 1.914 99.971 ( 1.249 6.415 3.209) 7.280 100.854 ( -8.481 -7.809 4.079) 12.229 ======================= Grid point 362 (113/175) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 3.592 0.397 10.100) 10.727 1.370 ( 4.374 3.999 11.103) 12.586 1.658 ( -2.252 3.216 3.671) 5.375 1.778 ( -4.483 -0.129 -6.270) 7.709 2.153 ( 5.440 1.571 14.717) 15.769 2.341 ( 0.230 -2.330 6.114) 6.547 3.461 ( 13.191 -2.038 -2.455) 13.571 3.934 ( 0.771 1.632 3.439) 3.884 4.045 ( -1.245 5.655 -1.746) 6.048 4.520 ( -2.942 -0.469 2.406) 3.830 5.110 ( 15.692 -6.593 -7.545) 18.618 5.444 ( 4.443 5.677 1.665) 7.398 5.787 ( -2.033 9.827 3.446) 10.611 6.281 ( 7.062 0.953 -4.675) 8.523 7.596 ( -11.674 -0.815 -0.540) 11.714 8.795 ( -34.061 -15.505 -6.298) 37.951 12.236 ( 21.424 -1.767 -5.026) 22.077 13.926 ( -7.678 0.563 -5.119) 9.245 14.088 ( -9.186 7.615 -3.778) 12.516 14.309 ( -3.832 17.429 -8.982) 19.978 16.680 ( 1.397 6.237 3.546) 7.310 17.054 ( -5.789 5.359 -6.118) 9.983 20.481 ( 30.268 -6.913 -4.658) 31.395 21.136 ( 10.696 -3.013 3.794) 11.742 46.801 ( 1.849 -4.490 0.759) 4.914 47.146 ( -5.773 -8.251 1.363) 10.162 99.457 ( 0.107 0.241 -0.378) 0.461 99.464 ( 0.023 1.809 -0.667) 1.928 100.015 ( 3.253 4.818 4.684) 7.465 100.648 ( -11.333 -4.782 7.624) 14.472 ======================= Grid point 363 (114/175) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 5.584 -0.393 5.235) 7.664 1.460 ( 4.604 4.018 8.429) 10.411 1.595 ( -4.292 1.884 4.319) 6.374 1.663 ( -6.398 1.117 -3.124) 7.207 2.251 ( 4.112 0.020 12.128) 12.807 2.340 ( -0.524 -1.790 8.382) 8.587 3.751 ( 15.238 -2.642 -2.493) 15.665 3.953 ( 1.160 2.911 2.403) 3.949 4.023 ( -0.919 5.046 -0.755) 5.185 4.348 ( -12.130 -2.419 -0.945) 12.405 5.482 ( 13.012 -4.312 1.158) 13.757 5.557 ( 8.464 3.391 2.207) 9.381 5.784 ( 5.423 7.840 4.030) 10.350 6.343 ( -3.205 -0.996 0.147) 3.359 7.439 ( -1.368 -1.077 -7.294) 7.499 8.126 ( -31.451 -10.466 -11.520) 35.092 12.682 ( 23.023 -1.799 -5.456) 23.729 13.584 ( -21.338 -1.798 -4.123) 21.807 14.075 ( 2.825 10.908 -6.083) 12.805 14.229 ( -4.213 14.314 -7.757) 16.817 16.724 ( 3.145 8.058 1.219) 8.735 16.928 ( -6.528 7.683 -4.039) 10.861 21.006 ( 21.080 -7.923 -1.289) 22.556 21.305 ( 4.933 -5.404 3.762) 8.227 46.851 ( 3.190 -4.973 1.228) 6.034 47.030 ( -5.608 -6.852 1.887) 9.053 99.459 ( 0.110 0.609 -0.353) 0.712 99.464 ( -0.094 1.512 -0.585) 1.624 100.104 ( 5.772 2.826 6.477) 9.125 100.429 ( -10.339 -1.808 8.835) 13.719 ======================= Grid point 364 (115/175) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -6.813 -0.623 2.134) 7.167 1.478 ( 6.813 -0.623 2.134) 7.167 1.553 ( -4.710 3.767 4.474) 7.509 1.553 ( 4.710 3.767 4.474) 7.509 2.314 ( -2.191 -1.067 10.199) 10.486 2.314 ( 2.191 -1.067 10.199) 10.486 3.968 ( -1.153 1.445 1.063) 2.133 3.968 ( 1.153 1.445 1.063) 2.133 4.086 ( -12.458 -0.052 -2.268) 12.663 4.086 ( 12.458 -0.052 -2.268) 12.663 5.598 ( -3.092 2.808 3.436) 5.408 5.598 ( 3.092 2.808 3.436) 5.408 6.108 ( -18.892 -0.865 5.039) 19.572 6.108 ( 18.892 -0.865 5.039) 19.572 7.613 ( -18.590 -4.850 -14.031) 23.790 7.613 ( 18.590 -4.850 -14.031) 23.790 13.140 ( -22.904 -1.545 -4.885) 23.470 13.140 ( 22.904 -1.545 -4.885) 23.470 14.145 ( -4.023 11.918 -6.825) 14.311 14.145 ( 4.023 11.918 -6.825) 14.311 16.808 ( -5.299 8.634 -1.458) 10.234 16.808 ( 5.299 8.634 -1.458) 10.234 21.289 ( -7.258 -7.177 2.180) 10.438 21.289 ( 7.258 -7.177 2.180) 10.438 46.928 ( -4.554 -5.755 1.697) 7.532 46.928 ( 4.554 -5.755 1.697) 7.532 99.461 ( -0.137 1.053 -0.437) 1.148 99.461 ( 0.137 1.053 -0.437) 1.148 100.244 ( -8.219 0.676 8.077) 11.543 100.244 ( 8.219 0.676 8.077) 11.543 ======================= Grid point 369 (116/175) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 0.000 5.211 13.087) 14.086 1.326 ( 0.000 3.721 12.498) 13.040 1.789 ( 0.000 5.964 1.766) 6.220 1.833 ( 0.000 -0.007 -6.289) 6.289 2.101 ( 0.000 4.260 10.116) 10.976 2.277 ( 0.000 -4.193 -0.357) 4.208 3.117 ( 0.000 -3.398 0.412) 3.423 3.890 ( 0.000 -0.089 3.186) 3.188 4.343 ( 0.000 4.524 -2.167) 5.016 4.370 ( 0.000 12.293 -9.129) 15.312 4.855 ( 0.000 -8.429 -0.994) 8.488 5.497 ( 0.000 8.742 0.781) 8.777 6.029 ( 0.000 -0.466 -0.964) 1.071 6.192 ( 0.000 16.012 -4.062) 16.519 7.869 ( 0.000 -2.704 1.355) 3.024 9.079 ( 0.000 -36.849 -6.088) 37.348 11.692 ( 0.000 -0.260 -0.059) 0.266 14.130 ( 0.000 9.330 -2.990) 9.798 14.473 ( 0.000 1.722 -1.403) 2.221 14.952 ( 0.000 33.662 -7.346) 34.454 16.731 ( 0.000 4.822 6.303) 7.936 17.214 ( 0.000 2.260 -6.865) 7.227 19.580 ( 0.000 -2.477 -2.758) 3.707 20.859 ( 0.000 0.617 3.056) 3.117 46.656 ( 0.000 -7.136 0.117) 7.137 47.024 ( 0.000 -16.193 0.743) 16.210 99.453 ( 0.000 0.127 -1.107) 1.115 99.498 ( 0.000 1.473 -1.444) 2.063 100.127 ( 0.000 9.404 -0.609) 9.424 100.727 ( 0.000 -12.186 3.900) 12.795 ======================= Grid point 370 (117/175) ======================= q-point: ( 0.12 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 1.031 3.600 12.043) 12.612 1.369 ( 3.799 4.279 11.393) 12.749 1.778 ( -1.189 5.485 1.815) 5.899 1.827 ( -0.945 0.061 -6.224) 6.295 2.126 ( 2.463 3.576 9.541) 10.483 2.274 ( -0.047 -3.914 0.369) 3.932 3.197 ( 7.796 -3.294 -0.388) 8.473 3.915 ( 2.287 0.378 3.008) 3.798 4.247 ( -4.193 8.405 -5.687) 10.981 4.510 ( 6.702 5.438 -1.078) 8.697 4.831 ( -0.292 -7.949 -4.715) 9.247 5.520 ( 2.356 8.763 1.141) 9.146 6.008 ( -1.978 3.686 1.331) 4.390 6.239 ( 4.146 10.545 -5.206) 12.470 7.780 ( -8.314 -2.161 1.334) 8.693 8.870 ( -19.572 -33.664 -5.749) 39.362 11.840 ( 13.956 -1.026 -1.533) 14.078 14.101 ( -3.755 5.921 -2.898) 7.587 14.393 ( -6.636 5.800 -1.800) 8.995 14.892 ( -5.539 31.618 -6.353) 32.722 16.771 ( 3.621 7.206 5.661) 9.854 17.219 ( 0.171 4.808 -6.330) 7.951 19.801 ( 20.624 -5.804 -3.200) 21.662 20.917 ( 5.548 -1.223 3.457) 6.650 46.662 ( 0.584 -7.262 0.220) 7.288 46.997 ( -2.638 -15.405 1.037) 15.663 99.456 ( 0.245 0.141 -1.077) 1.114 99.499 ( 0.075 1.479 -1.600) 2.180 100.126 ( 0.041 8.849 0.164) 8.851 100.668 ( -5.434 -10.363 5.283) 12.838 ======================= Grid point 371 (118/175) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 2.359 1.850 8.560) 9.069 1.454 ( 4.423 4.284 9.199) 11.069 1.731 ( -3.937 3.194 0.498) 5.094 1.784 ( -3.244 1.500 -3.639) 5.100 2.188 ( 3.362 1.489 7.801) 8.624 2.283 ( 0.876 -3.095 2.243) 3.922 3.409 ( 12.980 -3.165 -1.601) 13.456 3.968 ( 2.786 1.922 2.585) 4.259 4.183 ( -2.418 7.884 -4.460) 9.375 4.494 ( -7.808 -2.561 2.759) 8.669 4.994 ( 16.431 -4.986 -6.954) 18.525 5.588 ( 4.371 8.743 1.946) 9.966 5.957 ( -2.920 6.338 4.178) 8.133 6.327 ( 3.679 4.137 -4.917) 7.405 7.576 ( -10.998 -1.221 0.240) 11.068 8.381 ( -27.520 -26.219 -7.453) 38.734 12.199 ( 21.045 -1.825 -3.403) 21.397 13.920 ( -14.858 -0.742 -2.679) 15.116 14.306 ( -0.873 13.788 -2.607) 14.060 14.753 ( -8.012 26.762 -4.732) 28.333 16.857 ( 4.672 11.837 4.155) 13.387 17.206 ( -1.755 10.214 -4.878) 11.455 20.302 ( 27.129 -11.125 -2.403) 29.420 21.053 ( 7.165 -5.496 4.251) 9.981 46.681 ( 1.367 -7.698 0.503) 7.835 46.929 ( -3.976 -13.580 1.491) 14.228 99.462 ( 0.371 0.239 -1.066) 1.154 99.499 ( -0.117 1.425 -1.866) 2.350 100.136 ( 1.170 7.211 2.236) 7.640 100.534 ( -7.450 -6.264 7.390) 12.221 ======================= Grid point 372 (119/175) ======================= q-point: ( 0.38 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 4.800 0.607 3.806) 6.156 1.538 ( 3.528 3.283 6.674) 8.232 1.622 ( -6.040 1.248 -1.552) 6.360 1.713 ( -3.766 3.786 1.483) 5.542 2.248 ( 2.500 -0.682 5.928) 6.470 2.297 ( 0.174 -2.334 3.916) 4.562 3.687 ( 14.324 -3.750 -1.454) 14.878 4.014 ( 1.293 2.784 2.055) 3.694 4.146 ( -1.382 7.133 -2.683) 7.745 4.291 ( -11.147 -3.006 0.091) 11.545 5.373 ( 19.018 -6.138 -1.376) 20.031 5.680 ( 3.713 7.611 2.462) 8.819 5.917 ( 0.815 5.336 5.371) 7.615 6.326 ( -5.538 -0.371 -0.794) 5.607 7.411 ( -3.491 -1.782 -4.856) 6.241 7.855 ( -23.652 -16.486 -11.148) 30.911 12.646 ( 23.343 -1.739 -3.946) 23.738 13.554 ( -20.958 -1.178 -3.104) 21.219 14.340 ( 3.765 15.619 -2.810) 16.310 14.590 ( -8.044 21.656 -3.573) 23.376 16.953 ( 4.974 15.390 2.090) 16.308 17.147 ( -4.083 14.731 -2.765) 15.534 20.794 ( 20.830 -13.528 0.487) 24.842 21.156 ( 1.986 -9.852 4.497) 11.010 46.717 ( 2.340 -8.547 0.905) 8.908 46.848 ( -4.012 -11.579 1.588) 12.357 99.470 ( 0.500 0.481 -1.215) 1.399 99.493 ( -0.479 1.206 -1.852) 2.261 100.180 ( 3.278 4.738 4.747) 7.465 100.389 ( -6.901 -1.960 7.892) 10.666 ======================= Grid point 373 (120/175) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -6.684 -0.265 0.129) 6.690 1.470 ( 6.684 -0.265 0.129) 6.690 1.635 ( -4.031 4.370 4.208) 7.283 1.635 ( 4.031 4.370 4.208) 7.283 2.286 ( -1.266 -1.780 4.846) 5.315 2.286 ( 1.266 -1.780 4.846) 5.315 3.947 ( -10.217 -3.399 0.520) 10.780 3.947 ( 10.217 -3.399 0.520) 10.780 4.138 ( -1.913 4.976 -1.613) 5.570 4.138 ( 1.913 4.976 -1.613) 5.570 5.645 ( -7.613 0.942 3.249) 8.330 5.645 ( 7.613 0.942 3.249) 8.330 6.096 ( -14.946 0.158 2.993) 15.243 6.096 ( 14.946 0.158 2.993) 15.243 7.493 ( -11.826 -6.932 -11.103) 17.640 7.493 ( 11.826 -6.932 -11.103) 17.640 13.111 ( -23.176 -1.295 -3.659) 23.499 13.111 ( 23.176 -1.295 -3.659) 23.499 14.444 ( -6.468 17.795 -2.987) 19.168 14.444 ( 6.468 17.795 -2.987) 19.168 17.053 ( -5.068 16.511 -0.321) 17.274 17.053 ( 5.068 16.511 -0.321) 17.274 21.093 ( -8.936 -12.792 3.288) 15.947 21.093 ( 8.936 -12.792 3.288) 15.947 46.774 ( -3.319 -9.852 1.323) 10.480 46.774 ( 3.319 -9.852 1.323) 10.480 99.482 ( -0.608 0.842 -1.537) 1.855 99.482 ( 0.608 0.842 -1.537) 1.855 100.266 ( -5.362 1.702 6.804) 8.828 100.266 ( 5.362 1.702 6.804) 8.828 ======================= Grid point 378 (121/175) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 0.000 5.709 11.254) 12.620 1.408 ( 0.000 4.907 7.976) 9.365 1.835 ( 0.000 0.255 -4.720) 4.727 1.906 ( 0.000 5.627 0.369) 5.639 2.141 ( 0.000 -1.816 -1.457) 2.328 2.217 ( 0.000 -0.453 -1.593) 1.657 3.043 ( 0.000 -4.088 0.793) 4.165 3.908 ( 0.000 1.948 0.068) 1.950 4.416 ( 0.000 2.877 -4.407) 5.262 4.561 ( 0.000 6.127 -8.094) 10.151 4.711 ( 0.000 -5.722 0.052) 5.722 5.673 ( 0.000 9.084 1.965) 9.295 6.020 ( 0.000 -0.481 -0.231) 0.534 6.463 ( 0.000 11.733 -4.140) 12.442 7.818 ( 0.000 -2.456 1.698) 2.986 8.300 ( 0.000 -41.771 -6.970) 42.349 11.687 ( 0.000 -0.300 -0.082) 0.311 14.229 ( 0.000 1.249 -0.112) 1.254 14.611 ( 0.000 11.896 -0.214) 11.898 15.635 ( 0.000 35.167 -0.084) 35.167 16.834 ( 0.000 5.561 6.984) 8.928 17.263 ( 0.000 2.629 -5.405) 6.010 19.526 ( 0.000 -3.027 -2.848) 4.156 20.874 ( 0.000 0.916 3.269) 3.395 46.505 ( 0.000 -8.126 -0.125) 8.127 46.695 ( 0.000 -17.167 0.837) 17.187 99.454 ( 0.000 -0.171 -1.181) 1.193 99.513 ( 0.000 0.153 -2.513) 2.517 100.296 ( 0.000 7.608 -4.200) 8.690 100.513 ( 0.000 -9.222 5.493) 10.734 ======================= Grid point 379 (122/175) ======================= q-point: ( 0.12 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -0.798 4.547 9.146) 10.245 1.455 ( 3.601 4.682 8.011) 9.953 1.822 ( -1.719 0.076 -5.090) 5.373 1.892 ( -1.413 5.135 0.789) 5.384 2.148 ( 0.734 -2.568 -2.232) 3.481 2.227 ( 1.093 0.173 -0.699) 1.309 3.127 ( 8.204 -3.723 0.219) 9.012 3.938 ( 2.864 2.056 0.520) 3.564 4.384 ( -2.557 5.658 -6.653) 9.100 4.561 ( -3.398 -2.135 2.750) 4.865 4.722 ( 4.385 -1.859 -8.198) 9.481 5.697 ( 2.378 9.103 2.150) 9.651 6.029 ( 0.470 -0.240 1.224) 1.333 6.455 ( -0.689 10.301 -4.216) 11.152 7.739 ( -7.595 -2.248 1.825) 8.128 8.159 ( -13.129 -37.906 -7.004) 40.722 11.823 ( 13.100 -0.711 -0.828) 13.145 14.148 ( -8.221 0.215 -0.400) 8.233 14.594 ( -1.255 13.227 -0.091) 13.287 15.522 ( -10.240 31.684 0.389) 33.300 16.933 ( 8.751 9.335 6.425) 14.318 17.328 ( 5.692 6.286 -4.472) 9.587 19.682 ( 14.983 -6.318 -2.508) 16.453 20.891 ( 1.652 -1.425 3.653) 4.255 46.508 ( 0.285 -8.288 -0.048) 8.293 46.681 ( -1.327 -16.539 0.905) 16.617 99.457 ( 0.221 -0.198 -1.240) 1.275 99.514 ( 0.056 0.138 -2.637) 2.641 100.288 ( -0.800 7.285 -3.411) 8.084 100.487 ( -2.378 -7.719 6.184) 10.172 ======================= Grid point 380 (123/175) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 0.862 2.938 5.479) 6.277 1.528 ( 3.436 3.329 6.332) 7.936 1.755 ( -4.862 0.427 -5.227) 7.151 1.851 ( -2.725 4.019 1.424) 5.060 2.173 ( 1.687 -3.068 -2.540) 4.326 2.254 ( 1.160 -0.206 -0.141) 1.186 3.346 ( 13.025 -3.129 -0.791) 13.419 4.009 ( 3.688 2.311 1.447) 4.586 4.331 ( -2.643 7.174 -6.443) 9.998 4.417 ( -9.349 -5.273 3.256) 11.217 4.912 ( 13.706 -3.943 -7.222) 15.986 5.764 ( 4.110 8.967 2.499) 10.176 6.015 ( -2.258 0.012 4.244) 4.808 6.435 ( -1.758 6.351 -3.795) 7.604 7.543 ( -11.155 -3.222 1.418) 11.698 7.843 ( -16.806 -26.794 -8.051) 32.637 12.170 ( 20.831 -1.121 -1.912) 20.948 13.907 ( -15.745 -0.519 -0.990) 15.785 14.587 ( 1.085 14.611 0.321) 14.655 15.277 ( -13.436 25.984 1.116) 29.274 17.128 ( 9.866 15.807 5.253) 19.360 17.441 ( 4.663 13.845 -2.455) 14.814 20.069 ( 22.314 -12.535 -0.924) 25.611 20.930 ( 1.793 -7.069 4.472) 8.554 46.517 ( 0.681 -8.819 0.163) 8.847 46.646 ( -2.057 -14.964 0.996) 15.137 99.463 ( 0.437 -0.205 -1.456) 1.534 99.513 ( -0.203 0.089 -2.836) 2.845 100.272 ( -0.539 6.278 -0.985) 6.378 100.428 ( -3.300 -4.233 6.960) 8.789 ======================= Grid point 381 (124/175) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 3.506 1.326 1.142) 3.919 1.564 ( -1.852 -0.228 0.851) 2.051 1.670 ( -1.159 3.473 -0.793) 3.746 1.787 ( -3.612 3.469 2.152) 5.451 2.210 ( 1.944 -2.979 -2.120) 4.141 2.263 ( -0.277 -1.524 -0.676) 1.690 3.615 ( 13.438 -3.486 -0.837) 13.908 4.039 ( -3.079 -0.620 2.563) 4.054 4.248 ( -4.684 -0.700 -0.583) 4.772 4.286 ( -2.410 6.751 -4.334) 8.377 5.242 ( 18.627 -7.570 -2.913) 20.316 5.806 ( -3.486 3.573 2.929) 5.787 5.982 ( 2.510 2.398 5.176) 6.233 6.344 ( -8.243 2.443 -1.209) 8.682 7.359 ( -5.314 -4.676 -2.394) 7.473 7.547 ( -12.348 -13.034 -8.312) 19.785 12.619 ( 23.730 -0.944 -2.289) 23.859 13.538 ( -20.882 -0.437 -1.585) 20.947 14.648 ( 5.193 15.575 0.961) 16.446 15.014 ( -12.509 21.142 1.559) 24.615 17.306 ( 7.828 20.628 3.677) 22.368 17.487 ( -0.327 19.992 -0.262) 19.996 20.501 ( 19.617 -16.365 1.735) 25.606 20.934 ( -2.273 -12.856 4.868) 13.934 46.536 ( 1.198 -9.796 0.454) 9.879 46.604 ( -2.109 -13.042 0.951) 13.246 99.474 ( 0.678 -0.127 -1.859) 1.982 99.505 ( -0.640 0.039 -2.771) 2.845 100.274 ( 0.882 4.634 2.207) 5.208 100.363 ( -3.160 -0.584 6.478) 7.232 ======================= Grid point 382 (125/175) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -5.677 -0.151 -2.034) 6.032 1.466 ( 5.677 -0.151 -2.034) 6.032 1.713 ( -3.589 3.693 2.764) 5.844 1.713 ( 3.589 3.693 2.764) 5.844 2.245 ( -1.427 -2.511 -1.464) 3.238 2.245 ( 1.427 -2.511 -1.464) 3.238 3.868 ( -11.754 -4.304 0.718) 12.538 3.868 ( 11.754 -4.304 0.718) 12.538 4.242 ( -1.936 5.353 -2.354) 6.159 4.242 ( 1.936 5.353 -2.354) 6.159 5.598 ( -15.657 -5.985 1.713) 16.849 5.598 ( 15.657 -5.985 1.713) 16.849 6.135 ( -10.875 3.827 2.176) 11.732 6.135 ( 10.875 3.827 2.176) 11.732 7.366 ( -5.454 -5.891 -6.518) 10.341 7.366 ( 5.454 -5.891 -6.518) 10.341 13.093 ( -23.518 -0.560 -2.075) 23.616 13.093 ( 23.518 -0.560 -2.075) 23.616 14.794 ( -9.390 17.609 1.492) 20.012 14.794 ( 9.390 17.609 1.492) 20.012 17.433 ( -4.802 22.264 1.809) 22.848 17.433 ( 4.802 22.264 1.809) 22.848 20.808 ( -10.845 -16.309 3.998) 19.990 20.808 ( 10.845 -16.309 3.998) 19.990 46.565 ( -1.735 -11.236 0.746) 11.394 46.565 ( 1.735 -11.236 0.746) 11.394 99.490 ( -0.819 -0.024 -2.367) 2.505 99.490 ( 0.819 -0.024 -2.367) 2.505 100.307 ( -2.347 2.377 4.835) 5.877 100.307 ( 2.347 2.377 4.835) 5.877 ======================= Grid point 387 (126/175) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 0.000 4.384 8.671) 9.716 1.521 ( 0.000 6.886 1.649) 7.081 1.847 ( 0.000 1.070 -2.765) 2.964 1.986 ( 0.000 2.163 -0.300) 2.183 2.074 ( 0.000 -3.472 -10.524) 11.082 2.220 ( 0.000 -0.570 -3.085) 3.137 2.964 ( 0.000 -3.985 1.205) 4.163 3.958 ( 0.000 2.996 -4.037) 5.027 4.453 ( 0.000 0.980 -5.253) 5.343 4.500 ( 0.000 -9.074 6.453) 11.135 4.732 ( 0.000 4.583 -14.895) 15.584 5.835 ( 0.000 7.417 2.931) 7.975 6.012 ( 0.000 -0.382 0.354) 0.520 6.645 ( 0.000 7.140 -3.279) 7.857 7.531 ( 0.000 -34.757 -6.989) 35.453 7.786 ( 0.000 -1.985 1.388) 2.422 11.681 ( 0.000 -0.260 -0.104) 0.280 14.230 ( 0.000 -0.401 1.458) 1.512 14.857 ( 0.000 12.147 2.349) 12.372 16.255 ( 0.000 27.934 7.519) 28.928 16.936 ( 0.000 4.737 7.489) 8.861 17.312 ( 0.000 2.404 -3.764) 4.466 19.468 ( 0.000 -2.798 -3.002) 4.104 20.892 ( 0.000 0.963 3.494) 3.625 46.352 ( 0.000 -8.101 -0.197) 8.104 46.390 ( 0.000 -13.058 -0.187) 13.060 99.437 ( 0.000 -1.639 -1.356) 2.127 99.514 ( 0.000 0.188 -3.138) 3.144 100.360 ( 0.000 -3.703 -0.394) 3.724 100.433 ( 0.000 3.607 -0.478) 3.638 ======================= Grid point 388 (127/175) ======================= q-point: ( 0.12 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -1.964 4.271 6.145) 7.737 1.552 ( 2.142 5.457 2.245) 6.277 1.829 ( -1.973 0.773 -3.386) 3.994 1.966 ( -2.009 2.081 -0.349) 2.913 2.082 ( 0.912 -3.094 -9.870) 10.383 2.227 ( 0.542 -1.145 -3.094) 3.343 3.058 ( 9.097 -3.316 0.813) 9.717 3.989 ( 2.921 3.014 -2.823) 5.058 4.437 ( -5.808 -8.475 5.619) 11.710 4.465 ( 0.625 2.226 -6.275) 6.688 4.739 ( 1.468 2.044 -13.042) 13.283 5.859 ( 2.355 7.397 2.985) 8.317 6.013 ( -0.306 -1.328 1.298) 1.882 6.619 ( -2.426 6.703 -3.181) 7.806 7.446 ( -7.821 -30.975 -5.730) 32.457 7.727 ( -5.545 -2.081 0.931) 5.996 11.813 ( 12.716 -0.408 -0.420) 12.729 14.144 ( -8.546 -0.325 1.178) 8.633 14.846 ( -0.813 11.925 2.468) 12.205 16.060 ( -15.914 22.961 6.669) 28.722 17.121 ( 15.127 9.700 7.482) 19.465 17.455 ( 12.636 6.672 -1.817) 14.404 19.565 ( 9.583 -5.540 -2.473) 11.342 20.864 ( -2.749 -1.304 3.693) 4.785 46.352 ( 0.002 -8.170 -0.158) 8.171 46.386 ( -0.364 -12.699 -0.132) 12.705 99.440 ( 0.311 -1.512 -1.483) 2.141 99.514 ( -0.037 0.096 -3.163) 3.164 100.352 ( -0.686 -2.634 -0.227) 2.731 100.426 ( -0.745 3.294 0.379) 3.398 ======================= Grid point 389 (128/175) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -0.750 2.985 2.657) 4.065 1.583 ( 0.532 2.486 0.245) 2.554 1.773 ( -3.001 1.855 -3.580) 5.026 1.913 ( -3.162 2.269 -0.399) 3.912 2.109 ( 1.711 -3.052 -8.474) 9.168 2.232 ( -0.154 -2.409 -3.545) 4.289 3.293 ( 13.462 -2.337 -0.153) 13.664 4.055 ( 2.507 2.293 0.116) 3.400 4.293 ( -7.147 -6.897 2.502) 10.242 4.461 ( -1.418 5.974 -8.169) 10.219 4.831 ( 8.605 -4.392 -7.515) 12.239 5.911 ( 0.392 4.286 2.517) 4.986 5.983 ( -1.063 -1.258 3.655) 4.009 6.548 ( -5.025 5.052 -2.554) 7.569 7.274 ( -7.694 -20.789 -3.315) 22.414 7.586 ( -8.106 -2.159 -0.213) 8.391 12.155 ( 20.821 -0.504 -0.888) 20.846 13.900 ( -15.648 -0.162 0.564) 15.658 14.846 ( 1.426 11.702 3.063) 12.181 15.715 ( -17.827 18.669 6.095) 26.523 17.444 ( 16.025 16.094 6.796) 23.707 17.724 ( 12.368 14.690 1.387) 19.254 19.831 ( 16.435 -11.710 -0.751) 20.194 20.789 ( -4.714 -7.196 4.149) 9.551 46.352 ( 0.045 -8.407 -0.060) 8.407 46.377 ( -0.529 -11.783 -0.011) 11.795 99.450 ( 0.628 -1.179 -1.823) 2.260 99.511 ( -0.310 -0.097 -3.174) 3.191 100.339 ( -0.535 -0.429 0.623) 0.927 100.406 ( -1.241 2.730 1.881) 3.540 ======================= Grid point 390 (129/175) ======================= q-point: ( 0.38 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 1.839 1.256 -1.129) 2.497 1.550 ( -3.854 -0.866 -3.669) 5.391 1.745 ( 0.631 4.388 -1.061) 4.558 1.846 ( -3.371 2.896 -0.357) 4.458 2.147 ( 1.958 -3.512 -7.180) 8.229 2.218 ( -1.290 -3.393 -4.621) 5.876 3.557 ( 12.633 -2.407 -0.825) 12.887 3.994 ( -8.617 -3.486 2.168) 9.545 4.254 ( 3.181 1.127 -1.888) 3.866 4.412 ( -3.294 6.134 -6.456) 9.496 5.083 ( 16.202 -8.539 -2.830) 18.532 5.759 ( -13.129 -7.175 2.377) 15.149 6.067 ( 6.835 5.692 3.891) 9.709 6.407 ( -8.869 3.563 -0.172) 9.560 7.198 ( 0.534 -9.296 -2.156) 9.558 7.421 ( -8.208 -2.171 -1.245) 8.581 12.608 ( 24.047 -0.313 -0.979) 24.069 13.535 ( -20.819 -0.027 -0.104) 20.819 14.920 ( 6.247 12.079 4.165) 14.222 15.375 ( -15.888 15.677 5.843) 23.073 17.723 ( 11.516 21.675 5.901) 25.243 17.894 ( 4.187 21.301 3.563) 21.999 20.177 ( 17.186 -16.689 1.708) 24.016 20.672 ( -7.407 -13.768 4.373) 16.234 46.354 ( 0.152 -8.881 0.049) 8.883 46.367 ( -0.476 -10.662 0.089) 10.673 99.465 ( 0.888 -0.780 -2.272) 2.561 99.501 ( -0.714 -0.274 -3.042) 3.137 100.336 ( 0.345 1.304 1.905) 2.334 100.378 ( -1.431 2.386 2.786) 3.937 ======================= Grid point 391 (130/175) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -4.269 -0.366 -3.819) 5.740 1.462 ( 4.269 -0.366 -3.819) 5.740 1.784 ( -2.782 3.872 -0.319) 4.779 1.784 ( 2.782 3.872 -0.319) 4.779 2.185 ( -1.861 -3.744 -5.908) 7.237 2.185 ( 1.861 -3.744 -5.908) 7.237 3.791 ( -11.046 -3.467 0.020) 11.577 3.791 ( 11.046 -3.467 0.020) 11.577 4.336 ( -4.251 4.304 -3.612) 7.045 4.336 ( 4.251 4.304 -3.612) 7.045 5.437 ( -18.199 -9.705 0.420) 20.630 5.437 ( 18.199 -9.705 0.420) 20.630 6.225 ( -8.887 4.885 2.641) 10.479 6.225 ( 8.887 4.885 2.641) 10.479 7.273 ( -6.198 -3.619 -1.830) 7.406 7.273 ( 6.198 -3.619 -1.830) 7.406 13.088 ( -23.746 -0.076 -0.666) 23.756 13.088 ( 23.746 -0.076 -0.666) 23.756 15.099 ( -11.660 13.413 5.244) 18.530 15.099 ( 11.660 13.413 5.244) 18.530 17.887 ( -4.659 23.821 4.890) 24.760 17.887 ( 4.659 23.821 4.890) 24.760 20.477 ( -12.508 -17.482 3.654) 21.804 20.477 ( 12.508 -17.482 3.654) 21.804 46.359 ( -0.314 -9.642 0.111) 9.648 46.359 ( 0.314 -9.642 0.111) 9.648 99.484 ( -0.948 -0.468 -2.716) 2.915 99.484 ( 0.948 -0.468 -2.716) 2.915 100.352 ( -1.151 2.097 2.774) 3.663 100.352 ( 1.151 2.097 2.774) 3.663 ======================= Grid point 396 (131/175) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 0.000 2.031 6.043) 6.375 1.669 ( 0.000 8.070 -4.591) 9.284 1.873 ( 0.000 1.414 -0.921) 1.687 1.982 ( 0.000 -1.600 -6.819) 7.004 2.018 ( 0.000 -3.355 -9.001) 9.606 2.198 ( 0.000 -1.044 -4.020) 4.153 2.897 ( 0.000 -2.651 1.639) 3.117 4.013 ( 0.000 2.316 -8.015) 8.343 4.314 ( 0.000 -8.798 4.410) 9.841 4.459 ( 0.000 -0.092 -4.662) 4.663 4.807 ( 0.000 2.927 -17.167) 17.415 5.950 ( 0.000 4.253 3.355) 5.417 6.006 ( 0.000 -0.212 0.678) 0.710 6.737 ( 0.000 2.104 -1.565) 2.622 7.003 ( 0.000 -18.064 -6.701) 19.267 7.761 ( 0.000 -0.787 1.967) 2.119 11.677 ( 0.000 -0.150 -0.118) 0.191 14.224 ( 0.000 -0.214 2.673) 2.681 15.048 ( 0.000 7.083 4.190) 8.229 16.680 ( 0.000 15.321 13.049) 20.125 17.009 ( 0.000 2.651 7.651) 8.097 17.351 ( 0.000 1.509 -2.344) 2.788 19.423 ( 0.000 -1.707 -3.168) 3.598 20.908 ( 0.000 0.626 3.672) 3.725 46.162 ( 0.000 -7.963 -0.823) 8.005 46.253 ( 0.000 -4.075 -0.634) 4.124 99.402 ( 0.000 -1.614 -1.885) 2.482 99.520 ( 0.000 0.331 -2.967) 2.985 100.302 ( 0.000 -1.852 2.342) 2.986 100.496 ( 0.000 2.205 -4.964) 5.432 ======================= Grid point 397 (132/175) ======================= q-point: ( 0.12 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( -2.350 2.124 4.651) 5.627 1.665 ( -0.835 5.766 -4.945) 7.642 1.856 ( -1.352 2.238 -1.883) 3.222 1.971 ( -1.095 -0.865 -5.863) 6.026 2.031 ( 1.068 -3.101 -9.224) 9.790 2.189 ( -0.887 -2.045 -3.978) 4.560 3.005 ( 10.173 -2.035 1.342) 10.461 4.045 ( 2.986 2.457 -6.206) 7.312 4.261 ( -4.884 -8.227 3.413) 10.158 4.489 ( 2.992 0.289 -4.633) 5.523 4.780 ( -2.410 1.921 -16.174) 16.465 5.968 ( -0.016 2.321 2.363) 3.312 5.986 ( -0.587 0.111 2.062) 2.147 6.716 ( -2.372 3.487 -2.234) 4.773 6.970 ( -2.379 -16.997 -4.279) 17.688 7.706 ( -5.289 -0.582 1.974) 5.675 11.807 ( 12.613 -0.182 -0.215) 12.616 14.139 ( -8.383 -0.127 2.405) 8.722 15.031 ( -1.292 6.771 4.224) 8.085 16.388 ( -19.930 10.968 9.933) 24.823 17.285 ( 19.723 6.510 8.606) 22.482 17.572 ( 19.036 4.900 1.345) 19.703 19.477 ( 5.387 -3.364 -2.755) 6.923 20.843 ( -6.404 -0.814 3.598) 7.391 46.166 ( 0.359 -7.740 -0.766) 7.786 46.250 ( -0.323 -4.153 -0.589) 4.207 99.408 ( 0.596 -1.474 -1.986) 2.544 99.518 ( -0.203 0.256 -2.972) 2.990 100.307 ( 0.503 -1.494 2.382) 2.857 100.486 ( -0.975 2.180 -4.227) 4.855 ======================= Grid point 398 (133/175) ======================= q-point: ( 0.25 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -2.048 1.552 1.512) 2.981 1.622 ( -3.519 1.421 -5.917) 7.030 1.837 ( -0.362 4.747 -2.916) 5.583 1.942 ( -1.749 0.969 -4.969) 5.356 2.053 ( 1.005 -3.305 -9.274) 9.897 2.166 ( -1.378 -3.784 -4.434) 5.990 3.258 ( 14.000 -1.281 0.355) 14.063 4.078 ( -3.980 -0.852 0.157) 4.074 4.181 ( 1.306 -3.167 -2.057) 3.996 4.561 ( 2.312 4.129 -7.029) 8.473 4.750 ( 1.836 -3.732 -9.842) 10.685 5.857 ( -9.346 -4.888 1.491) 10.652 6.050 ( 4.745 3.920 3.712) 7.187 6.624 ( -6.889 2.774 -2.192) 7.744 6.964 ( 2.617 -10.419 -0.194) 10.744 7.569 ( -8.074 -0.349 1.880) 8.297 12.149 ( 20.903 -0.163 -0.320) 20.906 13.899 ( -15.504 0.002 1.744) 15.602 15.024 ( 1.305 6.410 4.846) 8.141 15.986 ( -20.025 9.340 8.858) 23.805 17.713 ( 21.983 10.702 8.327) 25.828 17.974 ( 19.059 10.157 5.658) 22.326 19.636 ( 10.522 -7.841 -1.482) 13.206 20.667 ( -10.834 -4.916 3.375) 12.367 46.176 ( 0.662 -7.142 -0.626) 7.200 46.240 ( -0.604 -4.407 -0.484) 4.474 99.425 ( 1.072 -1.119 -2.241) 2.724 99.511 ( -0.522 0.083 -2.971) 3.018 100.322 ( 1.056 -0.619 2.402) 2.696 100.459 ( -1.654 2.041 -2.405) 3.562 ======================= Grid point 399 (134/175) ======================= q-point: ( 0.38 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 0.372 0.469 -2.116) 2.199 1.536 ( -4.702 -0.555 -6.128) 7.744 1.842 ( 0.863 5.600 -3.737) 6.788 1.905 ( -1.945 3.130 -4.505) 5.820 2.073 ( 1.168 -4.189 -8.624) 9.658 2.135 ( -1.717 -4.756 -5.696) 7.617 3.522 ( 12.119 -1.225 -1.021) 12.224 3.926 ( -9.002 -2.967 -0.154) 9.480 4.279 ( 6.271 1.192 -3.026) 7.064 4.520 ( -4.904 4.870 -8.963) 11.318 4.927 ( 14.490 -7.015 -1.240) 16.147 5.606 ( -15.597 -7.065 1.726) 17.209 6.163 ( 6.530 3.729 3.772) 8.413 6.467 ( -8.360 2.314 0.667) 8.699 7.065 ( 6.989 -4.331 1.119) 8.298 7.398 ( -8.853 -0.580 1.687) 9.031 12.605 ( 24.245 -0.042 -0.183) 24.245 13.535 ( -20.768 0.074 0.954) 20.790 15.102 ( 6.820 6.513 6.208) 11.290 15.608 ( -17.687 8.160 8.424) 21.222 18.100 ( 15.799 15.919 8.498) 23.984 18.263 ( 8.886 15.293 7.776) 19.322 19.882 ( 13.767 -12.684 0.414) 18.724 20.429 ( -12.866 -10.381 2.955) 16.793 46.191 ( 0.854 -6.344 -0.473) 6.419 46.226 ( -0.808 -4.870 -0.393) 4.952 99.449 ( 1.310 -0.702 -2.539) 2.942 99.497 ( -0.925 -0.115 -2.923) 3.068 100.349 ( 1.579 0.359 2.133) 2.678 100.423 ( -1.954 1.708 -0.338) 2.617 ======================= Grid point 400 (135/175) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -3.269 -0.462 -4.901) 5.910 1.453 ( 3.269 -0.462 -4.901) 5.910 1.868 ( -1.644 4.787 -4.250) 6.609 1.868 ( 1.644 4.787 -4.250) 6.609 2.101 ( -1.591 -4.823 -7.251) 8.853 2.101 ( 1.591 -4.823 -7.251) 8.853 3.739 ( -9.931 -1.900 -1.361) 10.203 3.739 ( 9.931 -1.900 -1.361) 10.203 4.406 ( -6.280 2.758 -5.268) 8.649 4.406 ( 6.280 2.758 -5.269) 8.649 5.263 ( -18.070 -7.358 1.149) 19.545 5.263 ( 18.070 -7.358 1.149) 19.545 6.305 ( -7.738 3.129 2.949) 8.852 6.305 ( 7.738 3.129 2.949) 8.852 7.223 ( -8.586 -1.639 1.478) 8.865 7.223 ( 8.586 -1.639 1.478) 8.865 13.088 ( -23.851 0.065 0.263) 23.853 13.088 ( 23.851 0.065 0.263) 23.853 15.299 ( -12.962 7.142 7.597) 16.636 15.299 ( 12.962 7.142 7.597) 16.636 18.307 ( -4.431 17.990 8.455) 20.366 18.307 ( 4.431 17.990 8.455) 20.366 20.162 ( -13.926 -13.929 2.066) 19.804 20.162 ( 13.926 -13.929 2.066) 19.804 46.209 ( -0.902 -5.539 -0.383) 5.625 46.209 ( 0.902 -5.539 -0.383) 5.625 99.475 ( -1.243 -0.358 -2.782) 3.068 99.475 ( 1.243 -0.358 -2.782) 3.068 100.384 ( -1.914 1.154 1.264) 2.567 100.384 ( 1.914 1.154 1.264) 2.567 ======================= Grid point 405 (136/175) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 0.000 0.000 4.946) 4.946 1.781 ( 0.000 0.000 -8.688) 8.688 1.889 ( 0.000 0.000 -0.198) 0.198 1.945 ( 0.000 -0.000 -9.885) 9.885 1.972 ( 0.000 0.000 -6.453) 6.453 2.189 ( 0.000 0.000 -3.767) 3.767 2.870 ( 0.000 0.000 1.844) 1.844 4.037 ( 0.000 0.000 -9.832) 9.832 4.218 ( 0.000 0.000 2.606) 2.606 4.457 ( 0.000 0.000 -4.035) 4.035 4.837 ( 0.000 0.000 -18.410) 18.410 5.992 ( 0.000 0.000 3.412) 3.412 6.004 ( 0.000 0.000 0.774) 0.774 6.728 ( 0.000 0.000 0.923) 0.923 6.856 ( 0.000 0.000 -7.416) 7.416 7.754 ( 0.000 0.000 2.127) 2.127 11.676 ( 0.000 0.000 -0.124) 0.124 14.222 ( 0.000 0.000 3.154) 3.154 15.118 ( 0.000 0.000 4.837) 4.837 16.830 ( 0.000 0.000 15.044) 15.044 17.035 ( 0.000 0.000 7.645) 7.645 17.366 ( 0.000 0.000 -1.755) 1.755 19.406 ( 0.000 0.000 -3.243) 3.243 20.915 ( 0.000 0.000 3.740) 3.740 46.083 ( 0.000 0.000 -1.210) 1.210 46.213 ( 0.000 0.000 -0.674) 0.674 99.385 ( 0.000 0.000 -2.063) 2.063 99.524 ( 0.000 0.000 -2.865) 2.865 100.285 ( 0.000 0.000 2.339) 2.339 100.517 ( 0.000 0.000 -5.645) 5.645 ======================= Grid point 407 (137/175) ======================= q-point: ( 0.12 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -2.397 0.000 3.991) 4.656 1.732 ( -4.121 0.000 -7.430) 8.496 1.911 ( 1.177 0.000 -3.917) 4.090 1.950 ( 0.506 -0.000 -9.527) 9.540 1.971 ( 0.032 0.000 -5.265) 5.265 2.169 ( -1.859 0.000 -3.796) 4.227 2.984 ( 10.672 0.000 1.576) 10.788 4.072 ( 3.427 0.000 -7.988) 8.692 4.171 ( -4.536 0.000 1.891) 4.915 4.489 ( 3.436 0.000 -3.480) 4.890 4.801 ( -3.480 0.000 -17.921) 18.255 5.958 ( -4.826 0.000 0.876) 4.905 6.017 ( 2.487 0.000 3.487) 4.283 6.761 ( 3.465 0.000 1.350) 3.719 6.795 ( -5.708 -0.000 -5.893) 8.204 7.700 ( -5.120 0.000 2.216) 5.579 11.805 ( 12.602 0.000 -0.153) 12.603 14.138 ( -8.313 0.000 2.883) 8.799 15.097 ( -1.549 0.000 4.830) 5.072 16.492 ( -20.991 0.000 10.668) 23.547 17.351 ( 21.072 0.000 8.996) 22.912 17.623 ( 21.671 0.000 3.036) 21.883 19.443 ( 3.722 0.000 -2.923) 4.733 20.835 ( -7.859 0.000 3.529) 8.615 46.089 ( 0.576 0.000 -1.136) 1.273 46.209 ( -0.406 0.000 -0.639) 0.757 99.393 ( 0.738 0.000 -2.151) 2.274 99.521 ( -0.274 0.000 -2.866) 2.879 100.293 ( 0.817 0.000 2.351) 2.489 100.507 ( -0.997 0.000 -4.956) 5.056 ======================= Grid point 409 (138/175) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -2.505 0.000 1.164) 2.762 1.636 ( -5.295 0.000 -7.149) 8.896 1.922 ( 0.106 0.000 -7.462) 7.463 1.965 ( 1.018 0.000 -8.546) 8.606 1.973 ( -0.080 -0.000 -4.472) 4.472 2.124 ( -2.464 0.000 -4.152) 4.828 3.245 ( 14.224 0.000 0.588) 14.236 4.051 ( -7.200 0.000 0.174) 7.202 4.165 ( 5.693 0.000 -4.681) 7.370 4.607 ( 8.830 0.000 -1.729) 8.998 4.706 ( -5.840 0.000 -15.664) 16.718 5.802 ( -10.906 0.000 1.369) 10.992 6.089 ( 4.705 0.000 3.681) 5.974 6.652 ( -8.088 0.000 -2.432) 8.446 6.866 ( 6.891 0.000 2.091) 7.202 7.566 ( -8.041 0.000 2.408) 8.394 12.147 ( 20.947 0.000 -0.140) 20.948 13.899 ( -15.454 0.000 2.188) 15.608 15.087 ( 1.215 0.000 5.452) 5.586 16.076 ( -20.577 0.000 9.671) 22.736 17.822 ( 24.933 0.000 9.082) 26.535 18.079 ( 21.827 0.000 7.616) 23.117 19.555 ( 7.604 0.000 -2.031) 7.871 20.617 ( -13.567 0.000 2.907) 13.875 46.105 ( 1.028 0.000 -0.947) 1.398 46.197 ( -0.785 0.000 -0.564) 0.967 99.413 ( 1.291 0.000 -2.367) 2.696 99.512 ( -0.622 0.000 -2.867) 2.934 100.317 ( 1.520 0.000 2.271) 2.733 100.479 ( -1.754 0.000 -3.196) 3.646 ======================= Grid point 411 (139/175) ======================= q-point: ( 0.38 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -0.176 0.000 -2.432) 2.439 1.530 ( -5.044 0.000 -6.747) 8.424 1.925 ( 0.435 0.000 -7.923) 7.935 1.962 ( -0.954 0.000 -6.065) 6.140 1.991 ( 1.578 -0.000 -7.223) 7.393 2.074 ( -2.471 -0.000 -4.913) 5.499 3.510 ( 11.966 0.000 -1.089) 12.015 3.895 ( -8.317 0.000 -1.513) 8.454 4.292 ( 6.909 0.000 -3.667) 7.822 4.577 ( -6.948 0.000 -11.172) 13.156 4.848 ( 15.175 -0.000 0.665) 15.190 5.531 ( -16.026 0.000 2.059) 16.157 6.200 ( 6.335 0.000 3.724) 7.349 6.490 ( -8.034 0.000 0.920) 8.087 7.025 ( 8.839 0.000 2.544) 9.198 7.393 ( -9.138 0.000 2.589) 9.498 12.605 ( 24.311 0.000 0.080) 24.311 13.536 ( -20.750 0.000 1.337) 20.793 15.166 ( 6.999 0.000 6.901) 9.829 15.687 ( -18.216 0.000 9.262) 20.435 18.269 ( 18.358 0.000 10.106) 20.956 18.423 ( 11.486 0.000 9.893) 15.159 19.746 ( 11.546 0.000 -0.756) 11.571 20.318 ( -15.840 0.000 1.916) 15.955 46.128 ( 1.270 0.000 -0.728) 1.464 46.178 ( -1.097 0.000 -0.519) 1.213 99.442 ( 1.519 0.000 -2.606) 3.016 99.496 ( -1.038 0.000 -2.852) 3.035 100.352 ( 2.017 0.000 1.816) 2.715 100.440 ( -2.167 0.000 -1.075) 2.419 ======================= Grid point 413 (140/175) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -2.970 0.000 -5.288) 6.065 1.448 ( 2.970 0.000 -5.288) 6.065 1.940 ( -1.029 0.000 -7.380) 7.451 1.940 ( 1.029 0.000 -7.380) 7.451 2.028 ( -2.140 -0.000 -5.950) 6.323 2.028 ( 2.140 -0.000 -5.950) 6.323 3.720 ( -9.431 0.000 -2.078) 9.657 3.720 ( 9.431 0.000 -2.078) 9.657 4.434 ( -7.304 0.000 -6.287) 9.638 4.434 ( 7.304 0.000 -6.287) 9.638 5.186 ( -18.002 0.000 2.085) 18.123 5.186 ( 18.002 0.000 2.085) 18.123 6.337 ( -7.346 0.000 2.992) 7.932 6.337 ( 7.346 0.000 2.992) 7.932 7.208 ( -9.385 0.000 2.669) 9.757 7.208 ( 9.385 0.000 2.669) 9.757 13.089 ( -23.879 0.000 0.584) 23.886 13.089 ( 23.879 0.000 0.584) 23.886 15.369 ( -13.375 0.000 8.387) 15.787 15.369 ( 13.375 0.000 8.387) 15.787 18.500 ( -4.063 0.000 10.599) 11.351 18.500 ( 4.063 0.000 10.599) 11.351 20.010 ( -14.762 0.000 0.640) 14.776 20.010 ( 14.762 0.000 0.640) 14.776 46.154 ( -1.281 0.000 -0.569) 1.401 46.154 ( 1.281 0.000 -0.569) 1.401 99.471 ( -1.397 0.000 -2.776) 3.107 99.471 ( 1.397 0.000 -2.776) 3.108 100.395 ( -2.245 0.000 0.713) 2.355 100.395 ( 2.245 0.000 0.713) 2.355 ======================= Grid point 468 (141/175) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 0.000 0.000 9.805) 9.805 1.470 ( 0.000 0.000 7.668) 7.668 1.669 ( 0.000 0.000 -1.446) 1.446 1.670 ( 0.000 0.000 -7.529) 7.529 2.303 ( 0.000 0.000 8.179) 8.179 2.448 ( 0.000 0.000 2.330) 2.330 3.186 ( 0.000 0.000 -0.130) 0.130 3.984 ( 0.000 0.000 -0.295) 0.295 4.007 ( 0.000 0.000 2.005) 2.005 4.231 ( 0.000 0.000 0.746) 0.746 4.925 ( 0.000 0.000 -6.842) 6.842 5.280 ( 0.000 0.000 0.109) 0.109 5.758 ( 0.000 0.000 1.934) 1.934 6.012 ( 0.000 0.000 -0.754) 0.754 7.947 ( 0.000 0.000 0.269) 0.269 9.773 ( 0.000 0.000 -2.678) 2.678 11.697 ( 0.000 0.000 -0.014) 0.014 13.757 ( 0.000 0.000 -2.298) 2.298 13.995 ( 0.000 0.000 -4.849) 4.849 14.489 ( 0.000 0.000 -1.442) 1.442 16.746 ( 0.000 0.000 5.084) 5.084 17.008 ( 0.000 0.000 -6.157) 6.157 19.593 ( 0.000 0.000 -0.984) 0.984 20.888 ( 0.000 0.000 1.043) 1.043 46.816 ( 0.000 0.000 0.147) 0.147 47.366 ( 0.000 0.000 -0.775) 0.775 99.442 ( 0.000 0.000 0.006) 0.006 99.455 ( 0.000 0.000 -0.034) 0.034 99.945 ( 0.000 0.000 1.575) 1.575 101.047 ( 0.000 0.000 0.140) 0.140 ======================= Grid point 469 (142/175) ======================= q-point: ( 0.12 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 3.037 0.000 10.898) 11.313 1.485 ( 1.467 0.000 7.298) 7.444 1.657 ( -0.861 0.000 -8.961) 9.002 1.668 ( -0.132 0.000 -1.114) 1.121 2.332 ( 2.801 0.000 8.354) 8.811 2.447 ( 0.465 0.000 1.970) 2.025 3.249 ( 6.266 0.000 -0.566) 6.292 3.981 ( -0.396 0.000 0.394) 0.559 3.997 ( -0.773 0.000 1.176) 1.407 4.428 ( 18.057 0.000 3.542) 18.401 4.854 ( -5.858 0.000 -8.911) 10.664 5.317 ( 3.603 0.000 0.277) 3.614 5.752 ( -0.608 0.000 1.911) 2.005 6.068 ( 5.153 0.000 -1.253) 5.303 7.847 ( -9.488 0.000 0.349) 9.494 9.513 ( -25.020 0.000 -2.326) 25.128 11.835 ( 13.164 0.000 -0.776) 13.187 13.769 ( 1.175 0.000 -2.368) 2.643 13.989 ( -0.561 0.000 -4.724) 4.757 14.337 ( -14.161 0.000 -1.330) 14.223 16.730 ( -1.501 0.000 4.667) 4.902 16.972 ( -3.492 0.000 -5.788) 6.760 19.872 ( 25.737 0.000 -1.341) 25.772 20.989 ( 9.525 0.000 1.201) 9.601 46.826 ( 1.023 0.000 0.195) 1.041 47.330 ( -3.441 0.000 -0.464) 3.472 99.443 ( 0.092 0.000 0.012) 0.092 99.455 ( -0.006 0.000 -0.024) 0.025 99.970 ( 2.529 0.000 1.736) 3.067 100.976 ( -6.841 0.000 0.909) 6.901 ======================= Grid point 470 (143/175) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 259 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -0.490 0.000 8.578) 8.592 1.524 ( 2.311 0.000 6.269) 6.681 1.636 ( -1.985 0.000 -7.493) 7.752 1.662 ( -0.527 0.000 -0.158) 0.550 2.404 ( 4.053 0.000 7.708) 8.709 2.478 ( 2.323 0.000 2.728) 3.583 3.433 ( 12.231 0.000 -1.477) 12.320 3.968 ( -0.747 0.000 1.600) 1.766 3.984 ( -0.501 0.000 -0.332) 0.601 4.584 ( -9.100 0.000 2.654) 9.480 5.025 ( 28.833 0.000 -5.884) 29.427 5.411 ( 5.456 0.000 0.667) 5.496 5.732 ( -1.500 0.000 1.835) 2.370 6.196 ( 7.154 0.000 -2.325) 7.522 7.606 ( -13.633 0.000 0.357) 13.638 8.851 ( -39.387 0.000 -2.928) 39.496 12.180 ( 20.505 0.000 -1.763) 20.581 13.802 ( 2.065 0.000 -2.576) 3.302 13.972 ( -1.213 0.000 -4.378) 4.543 13.980 ( -20.641 0.000 -1.364) 20.686 16.695 ( -1.712 0.000 3.446) 3.848 16.880 ( -5.379 0.000 -4.687) 7.135 20.485 ( 32.671 0.000 -1.278) 32.696 21.221 ( 12.302 0.000 1.511) 12.394 46.858 ( 2.324 0.000 0.321) 2.346 47.239 ( -5.519 0.000 0.126) 5.520 99.445 ( 0.151 0.000 0.028) 0.153 99.454 ( -0.030 0.000 -0.000) 0.030 100.047 ( 5.246 0.000 2.156) 5.672 100.796 ( -10.666 0.000 2.299) 10.911 ======================= Grid point 471 (144/175) ======================= q-point: ( 0.38 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 0.675 0.000 3.701) 3.762 1.569 ( -4.264 0.000 -3.836) 5.736 1.571 ( 2.371 0.000 4.765) 5.323 1.645 ( -1.182 0.000 1.292) 1.751 2.477 ( 3.037 0.000 6.532) 7.203 2.518 ( 1.223 0.000 4.359) 4.527 3.720 ( 15.959 0.000 -1.918) 16.074 3.959 ( -0.084 0.000 1.143) 1.146 3.974 ( -0.558 0.000 -0.143) 0.576 4.340 ( -14.000 0.000 -1.152) 14.047 5.522 ( 5.435 0.000 1.090) 5.543 5.678 ( 33.617 0.000 1.670) 33.658 5.690 ( -2.791 0.000 1.686) 3.261 6.321 ( 3.915 0.000 -2.160) 4.472 7.364 ( -8.406 0.000 -1.042) 8.470 8.039 ( -39.660 0.000 -5.837) 40.087 12.618 ( 23.048 0.000 -2.080) 23.142 13.545 ( -22.833 0.000 -1.643) 22.892 13.848 ( 2.488 0.000 -2.919) 3.836 13.941 ( -1.898 0.000 -3.893) 4.331 16.674 ( -0.131 0.000 1.555) 1.560 16.774 ( -4.904 0.000 -2.921) 5.708 21.066 ( 23.892 0.000 -0.186) 23.893 21.413 ( 5.520 0.000 1.578) 5.741 46.919 ( 3.834 0.000 0.475) 3.863 47.122 ( -5.952 0.000 0.508) 5.973 99.448 ( 0.160 0.000 0.041) 0.166 99.453 ( -0.075 0.000 0.026) 0.080 100.178 ( 7.906 0.000 2.680) 8.348 100.573 ( -11.317 0.000 3.085) 11.730 ======================= Grid point 472 (145/175) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -3.432 0.000 -0.383) 3.453 1.488 ( 3.432 0.000 -0.383) 3.453 1.614 ( -1.887 0.000 3.020) 3.561 1.614 ( 1.887 0.000 3.020) 3.561 2.519 ( -1.083 0.000 5.556) 5.660 2.519 ( 1.083 0.000 5.556) 5.660 3.963 ( -0.463 0.000 0.449) 0.644 3.963 ( 0.463 0.000 0.449) 0.644 4.042 ( -15.891 0.000 -1.802) 15.993 4.042 ( 15.891 0.000 -1.802) 15.993 5.620 ( -4.285 0.000 1.441) 4.520 5.620 ( 4.285 0.000 1.441) 4.520 6.225 ( -17.125 0.000 3.516) 17.482 6.225 ( 17.125 0.000 3.516) 17.482 7.421 ( -18.006 0.000 -7.110) 19.359 7.421 ( 18.006 0.000 -7.110) 19.359 13.083 ( -23.463 0.000 -1.945) 23.543 13.083 ( 23.463 0.000 -1.945) 23.543 13.898 ( -2.399 0.000 -3.377) 4.142 13.898 ( 2.399 0.000 -3.377) 4.142 16.698 ( -2.578 0.000 -0.710) 2.674 16.698 ( 2.578 0.000 -0.710) 2.674 21.392 ( -8.518 0.000 1.013) 8.578 21.392 ( 8.518 0.000 1.013) 8.578 47.010 ( -5.202 0.000 0.581) 5.234 47.010 ( 5.202 0.000 0.581) 5.234 99.451 ( -0.127 0.000 0.042) 0.134 99.451 ( 0.127 0.000 0.042) 0.134 100.358 ( -10.087 0.000 3.095) 10.551 100.358 ( 10.087 0.000 3.095) 10.551 ======================= Grid point 477 (146/175) ======================= q-point: ( 0.00 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 0.000 2.774 9.980) 10.358 1.503 ( 0.000 3.122 8.332) 8.898 1.674 ( 0.000 0.421 -7.667) 7.679 1.696 ( 0.000 2.697 -2.054) 3.390 2.278 ( 0.000 -2.422 6.331) 6.778 2.399 ( 0.000 -4.792 1.699) 5.084 3.170 ( 0.000 -1.626 -0.009) 1.627 3.992 ( 0.000 -1.360 2.645) 2.974 4.065 ( 0.000 7.591 -1.424) 7.723 4.248 ( 0.000 1.579 -0.569) 1.679 4.902 ( 0.000 -2.033 -3.924) 4.419 5.348 ( 0.000 6.549 -0.009) 6.549 5.879 ( 0.000 11.483 0.600) 11.499 6.014 ( 0.000 0.117 -0.624) 0.635 7.930 ( 0.000 -1.644 0.364) 1.684 9.558 ( 0.000 -21.686 -2.806) 21.866 11.696 ( 0.000 -0.160 -0.016) 0.161 13.858 ( 0.000 9.750 -2.093) 9.972 14.229 ( 0.000 23.412 -4.040) 23.758 14.467 ( 0.000 -1.858 -1.389) 2.320 16.777 ( 0.000 3.169 5.283) 6.161 17.026 ( 0.000 1.787 -6.130) 6.385 19.579 ( 0.000 -1.385 -0.983) 1.698 20.891 ( 0.000 0.362 1.064) 1.124 46.773 ( 0.000 -4.291 0.125) 4.293 47.274 ( 0.000 -9.217 -0.493) 9.230 99.445 ( 0.000 -0.688 -0.187) 0.713 99.456 ( 0.000 1.220 -0.181) 1.234 99.998 ( 0.000 5.012 1.024) 5.116 100.970 ( 0.000 -7.486 0.656) 7.515 ======================= Grid point 478 (147/175) ======================= q-point: ( 0.12 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 2.033 1.592 10.919) 11.220 1.518 ( 1.476 3.082 7.715) 8.438 1.661 ( -0.842 0.497 -8.924) 8.977 1.697 ( -0.036 2.841 -1.567) 3.244 2.304 ( 2.543 -2.718 6.398) 7.402 2.401 ( 0.588 -4.591 1.567) 4.886 3.234 ( 6.378 -1.506 -0.414) 6.567 3.991 ( -0.158 -0.457 2.098) 2.153 4.040 ( -1.247 5.369 -0.879) 5.581 4.440 ( 16.847 1.241 1.684) 16.976 4.829 ( -6.280 -2.231 -5.814) 8.844 5.381 ( 3.241 6.207 0.213) 7.005 5.870 ( -0.774 10.953 1.335) 11.061 6.071 ( 5.215 0.429 -1.543) 5.456 7.833 ( -9.165 -1.307 0.425) 9.268 9.313 ( -23.630 -20.209 -2.543) 31.197 11.830 ( 12.881 -0.454 -0.673) 12.907 13.864 ( 0.539 9.065 -2.144) 9.330 14.213 ( -1.596 22.206 -3.784) 22.582 14.329 ( -12.708 -0.205 -1.434) 12.790 16.772 ( -0.532 4.293 4.839) 6.491 17.002 ( -2.320 3.121 -5.736) 6.930 19.841 ( 24.350 -3.042 -1.207) 24.569 20.983 ( 8.656 -0.596 1.228) 8.763 46.782 ( 0.949 -4.364 0.170) 4.469 47.242 ( -3.100 -8.866 -0.249) 9.396 99.447 ( 0.166 -0.566 -0.187) 0.618 99.456 ( -0.005 1.143 -0.190) 1.158 100.019 ( 2.079 4.607 1.255) 5.208 100.908 ( -6.016 -6.640 1.289) 9.052 ======================= Grid point 479 (148/175) ======================= q-point: ( 0.25 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -0.932 0.058 8.369) 8.421 1.557 ( 2.302 3.178 6.317) 7.436 1.636 ( -2.348 0.038 -7.080) 7.459 1.693 ( -0.462 3.011 -0.518) 3.090 2.369 ( 3.568 -3.522 5.796) 7.663 2.432 ( 2.244 -4.551 2.325) 5.581 3.420 ( 12.253 -1.300 -1.220) 12.382 3.988 ( -0.035 1.502 1.514) 2.133 4.025 ( -0.441 4.278 -0.332) 4.314 4.576 ( -9.753 -0.840 2.459) 10.093 4.966 ( 25.983 -4.964 -5.150) 26.949 5.468 ( 5.224 5.676 0.621) 7.739 5.851 ( -1.023 10.604 2.114) 10.861 6.196 ( 6.770 0.105 -2.700) 7.289 7.600 ( -13.164 -0.482 0.420) 13.179 8.689 ( -37.036 -16.335 -3.181) 40.604 12.170 ( 20.312 -0.890 -1.565) 20.392 13.849 ( -5.641 2.987 -2.067) 6.710 14.034 ( -12.136 7.107 -1.365) 14.130 14.172 ( -2.754 19.790 -3.755) 20.330 16.759 ( -0.616 6.556 3.559) 7.485 16.938 ( -3.993 5.945 -4.566) 8.493 20.429 ( 31.642 -5.675 -1.010) 32.162 21.194 ( 11.137 -2.781 1.557) 11.584 46.813 ( 2.139 -4.622 0.288) 5.101 47.159 ( -4.997 -7.986 0.214) 9.423 99.451 ( 0.177 -0.287 -0.165) 0.375 99.456 ( -0.004 0.926 -0.212) 0.950 100.084 ( 4.511 3.521 1.823) 6.006 100.749 ( -9.442 -4.569 2.430) 10.767 ======================= Grid point 480 (149/175) ======================= q-point: ( 0.38 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 0.530 -0.450 3.683) 3.748 1.564 ( -4.426 -0.521 -3.594) 5.726 1.604 ( 2.311 3.111 4.683) 6.079 1.677 ( -1.166 3.056 1.000) 3.420 2.433 ( 2.673 -4.432 4.937) 7.152 2.469 ( 1.120 -4.775 3.530) 6.043 3.705 ( 15.673 -1.528 -1.492) 15.818 3.991 ( 0.379 2.980 1.084) 3.193 4.017 ( -0.359 4.286 0.063) 4.301 4.327 ( -14.029 -1.324 -0.761) 14.112 5.512 ( 21.599 -7.696 1.393) 22.972 5.580 ( 6.699 4.531 0.110) 8.088 5.862 ( 5.727 9.388 2.703) 11.324 6.306 ( 2.654 -1.581 -2.256) 3.825 7.365 ( -8.473 0.146 -0.792) 8.512 7.933 ( -36.246 -10.521 -5.887) 38.199 12.606 ( 23.042 -0.994 -1.890) 23.141 13.523 ( -21.707 -1.386 -1.612) 21.811 13.985 ( 2.130 12.858 -2.367) 13.247 14.111 ( -3.359 16.730 -3.214) 17.364 16.756 ( 0.548 8.457 1.650) 8.634 16.854 ( -4.075 8.304 -2.758) 9.652 20.998 ( 23.725 -6.912 0.048) 24.712 21.365 ( 4.544 -5.015 1.659) 6.968 46.869 ( 3.512 -5.133 0.438) 6.234 47.054 ( -5.415 -6.915 0.508) 8.797 99.454 ( 0.099 0.025 -0.136) 0.170 99.456 ( -0.013 0.614 -0.214) 0.650 100.198 ( 7.007 1.987 2.472) 7.691 100.551 ( -10.092 -2.135 3.045) 10.755 ======================= Grid point 481 (150/175) ======================= q-point: (-0.50 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( -3.404 -0.640 -0.279) 3.475 1.481 ( 3.404 -0.640 -0.279) 3.475 1.646 ( -1.863 3.064 2.844) 4.576 1.646 ( 1.863 3.064 2.844) 4.576 2.470 ( -0.990 -4.846 4.312) 6.562 2.470 ( 0.990 -4.846 4.312) 6.562 3.985 ( -4.821 0.866 0.510) 4.924 3.985 ( 4.821 0.866 0.510) 4.924 4.045 ( -10.567 1.501 -1.311) 10.753 4.045 ( 10.567 1.501 -1.311) 10.753 5.655 ( -2.677 3.285 1.715) 4.572 5.655 ( 2.677 3.285 1.715) 4.572 6.190 ( -16.378 -3.349 2.434) 16.893 6.190 ( 16.378 -3.349 2.434) 16.893 7.391 ( -14.520 -2.825 -6.355) 16.100 7.391 ( 14.520 -2.825 -6.355) 16.100 13.070 ( -23.355 -0.941 -1.811) 23.444 13.070 ( 23.355 -0.941 -1.811) 23.444 14.043 ( -3.343 14.173 -2.762) 14.822 14.043 ( 3.343 14.173 -2.762) 14.822 16.787 ( -2.549 9.174 -0.574) 9.538 16.787 ( 2.549 9.174 -0.574) 9.538 21.327 ( -9.039 -6.549 1.158) 11.222 21.327 ( 9.039 -6.549 1.158) 11.222 46.951 ( -4.749 -5.915 0.548) 7.606 46.951 ( 4.749 -5.915 0.548) 7.606 99.455 ( -0.045 0.310 -0.165) 0.354 99.455 ( 0.045 0.310 -0.165) 0.354 100.359 ( -9.023 0.103 2.967) 9.499 100.359 ( 9.023 0.103 2.967) 9.499 ======================= Grid point 486 (151/175) ======================= q-point: ( 0.00 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 0.000 4.210 10.271) 11.100 1.568 ( 0.000 2.920 10.204) 10.614 1.688 ( 0.000 1.065 -7.861) 7.933 1.763 ( 0.000 3.930 -4.380) 5.885 2.217 ( 0.000 -3.896 1.751) 4.272 2.282 ( 0.000 -6.518 0.830) 6.570 3.124 ( 0.000 -2.989 0.255) 3.000 3.961 ( 0.000 -1.692 2.828) 3.296 4.236 ( 0.000 9.071 -3.368) 9.676 4.285 ( 0.000 2.143 -2.512) 3.302 4.857 ( 0.000 -2.691 0.311) 2.709 5.511 ( 0.000 9.791 0.480) 9.802 6.016 ( 0.000 0.130 -0.323) 0.348 6.147 ( 0.000 14.863 -0.869) 14.889 7.889 ( 0.000 -2.390 0.551) 2.453 8.973 ( 0.000 -37.445 -3.164) 37.578 11.691 ( 0.000 -0.277 -0.024) 0.278 14.087 ( 0.000 11.913 -1.071) 11.961 14.449 ( 0.000 1.950 -0.760) 2.093 14.847 ( 0.000 38.272 -2.712) 38.368 16.863 ( 0.000 5.479 5.881) 8.038 17.074 ( 0.000 3.089 -6.110) 6.847 19.541 ( 0.000 -2.514 -0.990) 2.701 20.902 ( 0.000 0.759 1.121) 1.354 46.658 ( 0.000 -7.303 0.061) 7.303 47.029 ( 0.000 -15.528 -0.036) 15.528 99.436 ( 0.000 -0.142 -0.469) 0.490 99.478 ( 0.000 0.663 -0.522) 0.844 100.114 ( 0.000 6.337 -0.416) 6.350 100.789 ( 0.000 -10.312 1.749) 10.459 ======================= Grid point 487 (152/175) ======================= q-point: ( 0.12 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -0.527 2.116 10.501) 10.725 1.585 ( 1.801 3.410 8.846) 9.650 1.677 ( -1.020 1.053 -8.187) 8.317 1.767 ( 0.199 4.060 -3.438) 5.324 2.233 ( 1.550 -4.785 1.590) 5.275 2.289 ( 0.954 -6.091 0.983) 6.243 3.193 ( 6.761 -2.683 -0.054) 7.274 3.979 ( 1.679 -0.660 2.417) 3.016 4.160 ( -2.810 6.253 -2.350) 7.247 4.476 ( 13.916 2.372 -1.479) 14.194 4.778 ( -7.155 -3.059 -1.053) 7.852 5.539 ( 2.750 9.572 0.546) 9.974 6.051 ( 2.435 2.050 2.345) 3.954 6.152 ( 1.040 12.208 -3.199) 12.663 7.801 ( -8.323 -1.839 0.584) 8.543 8.769 ( -19.624 -34.683 -3.071) 39.967 11.820 ( 12.439 -0.499 -0.463) 12.458 14.059 ( -3.669 8.418 -1.086) 9.247 14.364 ( -7.058 6.288 -0.831) 9.489 14.799 ( -4.544 36.004 -2.464) 36.373 16.890 ( 2.409 7.750 5.280) 9.682 17.090 ( 1.302 5.887 -5.534) 8.184 19.760 ( 20.674 -5.204 -0.955) 21.340 20.967 ( 6.116 -1.064 1.292) 6.341 46.665 ( 0.727 -7.447 0.098) 7.483 47.006 ( -2.244 -14.991 0.086) 15.158 99.439 ( 0.298 -0.141 -0.450) 0.558 99.476 ( -0.177 0.586 -0.609) 0.863 100.126 ( 1.294 5.975 -0.040) 6.114 100.747 ( -4.041 -9.119 2.092) 10.191 ======================= Grid point 488 (153/175) ======================= q-point: ( 0.25 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -1.957 0.126 7.439) 7.693 1.627 ( 1.671 2.945 6.103) 6.979 1.637 ( -2.698 0.678 -5.268) 5.958 1.766 ( -0.410 4.186 -1.677) 4.528 2.272 ( 2.185 -6.563 1.324) 7.043 2.322 ( 2.035 -5.930 1.220) 6.387 3.386 ( 12.337 -2.216 -0.625) 12.551 4.020 ( 2.234 1.737 1.795) 3.351 4.128 ( -0.695 5.800 -1.117) 5.947 4.548 ( -11.309 -2.307 2.109) 11.733 4.872 ( 21.528 -4.330 -4.150) 22.347 5.615 ( 4.732 9.075 0.679) 10.257 6.063 ( -1.125 8.792 5.572) 10.469 6.212 ( 4.298 2.847 -5.682) 7.672 7.590 ( -11.983 -0.530 0.632) 12.011 8.255 ( -30.097 -27.235 -3.753) 40.764 12.153 ( 20.123 -0.731 -1.120) 20.167 13.879 ( -14.959 0.654 -1.087) 15.012 14.267 ( -1.208 15.724 -1.025) 15.803 14.681 ( -7.024 30.866 -1.983) 31.717 16.944 ( 2.718 12.349 3.755) 13.190 17.108 ( 0.196 11.672 -4.034) 12.351 20.276 ( 28.665 -9.864 -0.476) 30.318 21.115 ( 7.741 -5.263 1.650) 9.505 46.688 ( 1.615 -7.929 0.198) 8.094 46.945 ( -3.654 -13.608 0.317) 14.094 99.446 ( 0.369 -0.133 -0.406) 0.565 99.471 ( -0.287 0.394 -0.766) 0.908 100.169 ( 3.058 4.882 0.860) 5.824 100.639 ( -6.478 -6.164 2.679) 9.335 ======================= Grid point 489 (154/175) ======================= q-point: ( 0.38 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 0.095 -0.664 3.308) 3.375 1.550 ( -4.831 -0.966 -3.198) 5.874 1.675 ( 2.283 3.715 4.838) 6.513 1.749 ( -1.246 4.052 0.445) 4.262 2.314 ( 1.967 -7.593 1.234) 7.940 2.351 ( 0.589 -6.871 1.244) 7.008 3.664 ( 15.072 -2.618 -0.655) 15.312 4.058 ( 1.128 3.427 1.577) 3.938 4.121 ( -0.220 5.894 -0.187) 5.901 4.290 ( -13.538 -2.443 -0.151) 13.758 5.354 ( 24.660 -8.224 -0.473) 26.000 5.711 ( 4.173 8.001 0.611) 9.045 6.035 ( -0.664 7.834 5.161) 9.405 6.261 ( -1.181 -2.656 -4.069) 5.001 7.370 ( -8.679 0.296 0.001) 8.684 7.668 ( -26.127 -15.685 -5.832) 31.027 12.590 ( 23.243 -0.548 -1.407) 23.292 13.508 ( -21.332 -0.146 -1.223) 21.368 14.298 ( 3.645 18.457 -1.135) 18.847 14.534 ( -7.380 25.452 -1.549) 26.545 16.996 ( 2.617 16.169 1.852) 16.483 17.093 ( -1.696 16.248 -2.128) 16.475 20.808 ( 23.050 -12.424 0.532) 26.190 21.223 ( 1.802 -9.465 1.822) 9.806 46.730 ( 2.624 -8.838 0.328) 9.225 46.868 ( -3.996 -11.865 0.453) 12.528 99.453 ( 0.309 -0.099 -0.436) 0.543 99.465 ( -0.314 0.174 -0.782) 0.861 100.249 ( 5.003 3.057 1.832) 6.142 100.502 ( -7.116 -2.661 2.882) 8.126 ======================= Grid point 490 (155/175) ======================= q-point: (-0.50 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -3.286 -1.060 -0.287) 3.465 1.465 ( 3.286 -1.060 -0.287) 3.465 1.717 ( -1.930 3.822 2.709) 5.067 1.717 ( 1.930 3.822 2.709) 5.067 2.345 ( -1.035 -7.632 1.219) 7.798 2.345 ( 1.035 -7.632 1.219) 7.798 3.959 ( -13.480 -2.876 0.428) 13.790 3.959 ( 13.480 -2.876 0.428) 13.790 4.121 ( -1.034 5.199 -0.239) 5.306 4.121 ( 1.034 5.199 -0.239) 5.306 5.709 ( -7.606 0.656 2.255) 7.960 5.709 ( 7.606 0.656 2.255) 7.960 6.122 ( -10.245 -2.327 0.052) 10.506 6.122 ( 10.245 -2.327 0.052) 10.506 7.328 ( -6.686 -3.293 -4.411) 8.661 7.328 ( 6.686 -3.293 -4.411) 8.661 13.058 ( -23.466 -0.193 -1.382) 23.508 13.058 ( 23.466 -0.193 -1.382) 23.508 14.398 ( -6.158 21.172 -1.269) 22.086 14.398 ( 6.158 21.172 -1.269) 22.086 17.048 ( -2.568 17.723 -0.135) 17.909 17.048 ( 2.568 17.723 -0.135) 17.909 21.145 ( -10.356 -12.115 1.457) 16.005 21.145 ( 10.356 -12.115 1.457) 16.005 46.792 ( -3.527 -10.187 0.438) 10.789 46.792 ( 3.527 -10.187 0.438) 10.789 99.459 ( -0.296 -0.001 -0.608) 0.677 99.459 ( 0.296 -0.001 -0.608) 0.677 100.365 ( -6.491 0.522 2.559) 6.997 100.365 ( 6.491 0.522 2.559) 6.997 ======================= Grid point 495 (156/175) ======================= q-point: ( 0.00 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 0.000 3.118 8.891) 9.422 1.603 ( 0.000 0.808 10.649) 10.680 1.722 ( 0.000 2.710 -6.403) 6.953 1.830 ( 0.000 2.284 -8.546) 8.846 2.114 ( 0.000 -5.984 1.503) 6.170 2.190 ( 0.000 -3.018 -2.276) 3.780 3.058 ( 0.000 -3.810 0.473) 3.839 3.930 ( 0.000 -1.449 1.303) 1.948 4.327 ( 0.000 2.094 -3.193) 3.818 4.390 ( 0.000 6.533 -4.762) 8.084 4.784 ( 0.000 -5.406 2.763) 6.071 5.707 ( 0.000 9.995 1.079) 10.053 6.018 ( 0.000 0.031 -0.025) 0.040 6.414 ( 0.000 12.242 -1.031) 12.286 7.844 ( 0.000 -2.148 0.703) 2.260 8.179 ( 0.000 -42.667 -3.668) 42.825 11.686 ( 0.000 -0.317 -0.033) 0.319 14.226 ( 0.000 2.577 -0.119) 2.580 14.610 ( 0.000 13.967 -0.001) 13.967 15.631 ( 0.000 40.863 -0.156) 40.863 16.978 ( 0.000 6.138 6.765) 9.135 17.141 ( 0.000 3.766 -6.154) 7.215 19.485 ( 0.000 -3.120 -1.020) 3.282 20.920 ( 0.000 1.088 1.202) 1.621 46.504 ( 0.000 -8.291 -0.024) 8.291 46.702 ( 0.000 -17.474 0.078) 17.474 99.440 ( 0.000 0.339 -0.245) 0.418 99.472 ( 0.000 -1.185 -1.281) 1.745 100.225 ( 0.000 4.880 -1.939) 5.251 100.605 ( 0.000 -8.114 2.562) 8.509 ======================= Grid point 496 (157/175) ======================= q-point: ( 0.12 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -2.924 1.322 8.487) 9.073 1.633 ( 1.756 1.013 8.539) 8.776 1.707 ( -1.489 2.400 -5.644) 6.311 1.838 ( 0.558 2.790 -6.974) 7.532 2.113 ( 0.072 -6.754 1.128) 6.847 2.200 ( 1.042 -3.225 -2.373) 4.137 3.134 ( 7.506 -3.251 0.284) 8.185 3.967 ( 3.478 -0.516 1.510) 3.827 4.266 ( -2.725 4.663 -3.659) 6.524 4.521 ( 9.749 1.967 -2.940) 10.371 4.699 ( -7.724 -5.512 1.627) 9.627 5.731 ( 2.446 9.884 1.017) 10.233 6.057 ( 3.292 -0.424 1.043) 3.479 6.396 ( -1.742 11.486 -1.568) 11.723 7.768 ( -7.277 -1.609 0.808) 7.496 8.038 ( -13.412 -38.900 -3.667) 41.310 11.812 ( 12.266 -0.354 -0.276) 12.274 14.141 ( -8.600 1.500 -0.236) 8.733 14.594 ( -1.070 15.367 0.049) 15.404 15.524 ( -9.744 36.875 -0.015) 38.141 17.063 ( 7.389 9.804 5.641) 13.511 17.227 ( 7.580 8.176 -4.886) 12.173 19.648 ( 15.714 -6.152 -0.814) 16.895 20.943 ( 2.181 -1.335 1.352) 2.892 46.508 ( 0.391 -8.475 0.002) 8.484 46.690 ( -1.200 -16.921 0.127) 16.964 99.441 ( 0.167 0.194 -0.209) 0.331 99.470 ( -0.183 -1.082 -1.413) 1.788 100.233 ( 0.764 4.714 -1.457) 4.993 100.585 ( -1.967 -7.144 2.634) 7.864 ======================= Grid point 497 (158/175) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -2.970 0.134 5.801) 6.519 1.621 ( -3.752 -1.469 -2.417) 4.698 1.697 ( 1.374 3.116 4.662) 5.774 1.841 ( -0.447 3.269 -3.647) 4.918 2.124 ( 1.051 -8.136 -0.365) 8.212 2.222 ( 0.776 -4.439 -2.383) 5.097 3.339 ( 12.491 -2.481 -0.091) 12.735 4.051 ( 4.382 1.411 1.819) 4.950 4.235 ( -0.595 5.089 -2.641) 5.764 4.477 ( -12.216 -5.233 2.088) 13.453 4.799 ( 16.701 -3.503 -3.396) 17.399 5.799 ( 4.054 9.399 0.901) 10.275 6.112 ( 1.207 -1.903 4.170) 4.740 6.351 ( -2.780 8.988 -3.685) 10.104 7.578 ( -11.239 -1.778 1.691) 11.503 7.702 ( -18.245 -26.975 -4.692) 32.902 12.144 ( 20.251 -0.242 -0.665) 20.264 13.891 ( -16.172 0.712 -0.448) 16.194 14.593 ( 1.443 16.987 0.177) 17.049 15.290 ( -12.964 30.334 0.240) 32.989 17.225 ( 8.125 16.352 3.641) 18.619 17.384 ( 6.968 16.669 -2.588) 18.252 20.060 ( 24.039 -12.063 -0.120) 26.896 20.994 ( 2.393 -7.110 1.685) 7.688 46.520 ( 0.863 -9.069 0.075) 9.110 46.658 ( -1.960 -15.466 0.221) 15.592 99.445 ( 0.188 -0.148 -0.209) 0.317 99.466 ( -0.274 -0.812 -1.595) 1.811 100.258 ( 1.883 4.102 -0.304) 4.524 100.531 ( -3.331 -4.718 2.683) 6.368 ======================= Grid point 498 (159/175) ======================= q-point: ( 0.38 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( -0.544 -0.678 2.461) 2.610 1.525 ( -5.061 -1.630 -2.729) 5.976 1.735 ( 2.179 2.371 4.802) 5.781 1.819 ( -1.660 2.872 -0.124) 3.320 2.154 ( 1.887 -8.473 -1.869) 8.880 2.222 ( -0.856 -6.236 -2.426) 6.746 3.607 ( 14.080 -3.100 -0.083) 14.417 4.100 ( -2.662 0.054 2.416) 3.596 4.230 ( -0.452 5.006 -1.075) 5.140 4.243 ( -7.741 -1.650 -0.330) 7.922 5.195 ( 22.393 -8.176 -1.350) 23.877 5.852 ( -1.402 4.779 1.230) 5.130 6.093 ( -1.380 -2.041 5.341) 5.881 6.273 ( -5.570 5.217 -4.723) 8.975 7.344 ( -9.864 -8.181 0.499) 12.825 7.412 ( -10.336 -4.386 -4.262) 12.010 12.587 ( 23.671 0.165 -0.843) 23.686 13.515 ( -21.265 0.753 -0.648) 21.288 14.662 ( 5.605 18.373 0.357) 19.213 15.034 ( -12.300 24.897 0.444) 27.773 17.368 ( 6.036 21.767 2.027) 22.679 17.473 ( 1.757 22.712 -0.757) 22.793 20.530 ( 21.530 -15.965 0.864) 26.818 21.005 ( -2.304 -12.899 1.888) 13.239 46.543 ( 1.400 -10.142 0.169) 10.240 46.616 ( -2.143 -13.571 0.273) 13.742 99.449 ( 0.203 -0.418 -0.475) 0.665 99.460 ( -0.308 -0.572 -1.442) 1.582 100.308 ( 3.096 2.835 0.939) 4.302 100.457 ( -3.949 -1.810 2.465) 4.995 ======================= Grid point 499 (160/175) ======================= q-point: (-0.50 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -2.966 -1.326 -0.555) 3.296 1.441 ( 2.966 -1.326 -0.555) 3.296 1.779 ( -2.221 2.341 2.705) 4.211 1.779 ( 2.221 2.341 2.705) 4.211 2.193 ( -1.859 -7.692 -2.427) 8.277 2.193 ( 1.859 -7.692 -2.427) 8.277 3.888 ( -13.888 -4.337 0.743) 14.569 3.888 ( 13.888 -4.337 0.743) 14.569 4.219 ( -1.016 4.641 -0.273) 4.759 4.219 ( 1.016 4.641 -0.273) 4.759 5.632 ( -19.310 -8.240 1.137) 21.025 5.632 ( 19.310 -8.240 1.137) 21.025 6.146 ( -5.918 4.508 -0.307) 7.446 6.146 ( 5.918 4.508 -0.307) 7.446 7.276 ( -2.733 -1.961 -2.180) 4.009 7.276 ( 2.733 -1.961 -2.180) 4.009 13.063 ( -23.771 0.607 -0.803) 23.792 13.063 ( 23.771 0.607 -0.803) 23.792 14.814 ( -9.565 20.886 0.486) 22.977 14.814 ( 9.565 20.886 0.486) 22.977 17.459 ( -2.927 24.250 0.673) 24.435 17.459 ( 2.927 24.250 0.673) 24.435 20.869 ( -11.951 -16.174 1.637) 20.177 20.869 ( 11.951 -16.174 1.637) 20.177 46.575 ( -1.887 -11.692 0.248) 11.845 46.575 ( 1.887 -11.692 0.248) 11.845 99.454 ( -0.282 -0.495 -0.972) 1.127 99.454 ( 0.282 -0.495 -0.972) 1.127 100.378 ( -3.866 0.829 1.890) 4.382 100.378 ( 3.866 0.829 1.890) 4.382 ======================= Grid point 504 (161/175) ======================= q-point: ( 0.00 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 0.000 0.857 4.717) 4.794 1.608 ( 0.000 -0.063 6.702) 6.702 1.792 ( 0.000 4.145 -2.289) 4.736 1.832 ( 0.000 -1.862 -11.025) 11.181 2.024 ( 0.000 -3.440 2.414) 4.203 2.147 ( 0.000 -1.402 -3.410) 3.687 2.983 ( 0.000 -3.763 0.564) 3.805 3.906 ( 0.000 -1.010 -1.195) 1.565 4.364 ( 0.000 1.690 -2.675) 3.165 4.483 ( 0.000 2.893 -5.359) 6.090 4.629 ( 0.000 -10.622 2.314) 10.871 5.882 ( 0.000 7.860 1.393) 7.983 6.017 ( 0.000 -0.082 0.164) 0.183 6.610 ( 0.000 7.949 -0.618) 7.973 7.412 ( 0.000 -34.370 -3.521) 34.550 7.810 ( 0.000 -1.361 0.728) 1.544 11.680 ( 0.000 -0.273 -0.041) 0.277 14.250 ( 0.000 0.726 0.482) 0.871 14.896 ( 0.000 13.971 1.096) 14.014 16.359 ( 0.000 33.011 2.575) 33.111 17.086 ( 0.000 4.675 7.058) 8.466 17.217 ( 0.000 3.958 -5.604) 6.861 19.425 ( 0.000 -2.937 -1.082) 3.130 20.942 ( 0.000 1.125 1.289) 1.711 46.351 ( 0.000 -7.369 0.050) 7.369 46.383 ( 0.000 -14.635 -0.310) 14.639 99.420 ( 0.000 -2.529 -0.315) 2.549 99.463 ( 0.000 0.645 -1.553) 1.682 100.297 ( 0.000 2.426 -2.190) 3.268 100.487 ( 0.000 -4.119 1.974) 4.568 ======================= Grid point 505 (162/175) ======================= q-point: ( 0.12 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( -3.709 0.852 5.380) 6.589 1.624 ( -0.431 -1.503 2.855) 3.255 1.766 ( -1.412 3.145 -1.340) 3.699 1.861 ( 1.883 -0.262 -9.324) 9.516 2.004 ( -1.723 -4.308 2.215) 5.142 2.151 ( 0.237 -1.944 -3.493) 4.005 3.072 ( 8.628 -2.983 0.464) 9.141 3.960 ( 4.935 -0.286 -0.426) 4.961 4.344 ( -1.370 3.504 -4.038) 5.520 4.521 ( -1.958 -5.953 1.675) 6.487 4.568 ( -0.082 -4.364 -3.355) 5.505 5.905 ( 2.196 7.729 1.274) 8.135 6.037 ( 1.383 -1.582 0.798) 2.248 6.580 ( -2.876 7.492 -0.917) 8.077 7.346 ( -6.077 -30.343 -3.024) 31.093 7.746 ( -6.049 -0.844 0.656) 6.143 11.807 ( 12.349 -0.204 -0.150) 12.351 14.160 ( -8.904 0.822 0.383) 8.950 14.885 ( -0.638 13.683 1.118) 13.744 16.152 ( -16.572 26.597 2.275) 31.420 17.257 ( 13.533 9.889 5.214) 17.553 17.402 ( 16.298 9.743 -3.033) 19.229 19.531 ( 10.443 -5.723 -0.851) 11.939 20.917 ( -2.469 -1.335 1.366) 3.122 46.351 ( 0.038 -7.516 0.052) 7.516 46.381 ( -0.250 -14.210 -0.265) 14.215 99.421 ( 0.085 -2.350 -0.403) 2.386 99.463 ( -0.044 0.555 -1.537) 1.635 100.302 ( 0.594 2.435 -1.764) 3.065 100.480 ( -0.608 -3.634 1.947) 4.167 ======================= Grid point 506 (163/175) ======================= q-point: ( 0.25 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -3.732 0.390 3.726) 5.288 1.577 ( -4.013 -2.864 -1.920) 5.291 1.754 ( 0.248 2.925 2.973) 4.178 1.884 ( -0.151 1.152 -6.117) 6.226 1.977 ( -0.153 -6.644 -0.440) 6.660 2.147 ( -0.878 -3.433 -3.741) 5.153 3.295 ( 12.743 -2.007 0.148) 12.901 4.073 ( 5.413 0.857 1.068) 5.584 4.324 ( -0.971 3.546 -3.796) 5.285 4.341 ( -10.444 -7.978 1.309) 13.207 4.727 ( 12.254 -4.087 -2.755) 13.207 5.948 ( -0.009 3.643 0.996) 3.777 6.047 ( 0.415 -2.335 2.034) 3.124 6.502 ( -4.881 6.384 -1.590) 8.192 7.214 ( -5.656 -19.163 -1.788) 20.060 7.591 ( -8.964 0.235 0.353) 8.974 12.142 ( 20.583 0.061 -0.322) 20.586 13.908 ( -16.121 0.956 0.168) 16.150 14.893 ( 2.019 13.506 1.289) 13.717 15.799 ( -17.965 21.567 2.110) 28.148 17.552 ( 14.894 16.692 3.203) 22.599 17.735 ( 14.884 18.687 -0.095) 23.891 19.823 ( 18.135 -12.068 -0.141) 21.784 20.849 ( -4.354 -7.653 1.555) 8.941 46.353 ( 0.097 -7.990 0.056) 7.990 46.374 ( -0.378 -13.078 -0.158) 13.085 99.424 ( 0.265 -1.861 -0.620) 1.980 99.461 ( -0.228 0.303 -1.470) 1.518 100.321 ( 1.302 2.308 -0.752) 2.754 100.462 ( -1.220 -2.382 1.845) 3.251 ======================= Grid point 507 (164/175) ======================= q-point: ( 0.38 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -1.386 -0.486 1.279) 1.947 1.485 ( -4.598 -2.435 -2.491) 5.768 1.771 ( 1.326 1.633 3.222) 3.848 1.853 ( -2.380 0.548 -0.477) 2.489 2.006 ( 2.512 -6.380 -4.554) 8.231 2.115 ( -2.287 -4.808 -4.203) 6.784 3.550 ( 12.677 -2.659 -0.059) 12.953 4.040 ( -10.757 -5.519 1.637) 12.200 4.237 ( 2.632 0.753 0.036) 2.738 4.318 ( -0.508 3.911 -2.643) 4.747 5.041 ( 18.932 -7.603 -1.164) 20.434 5.798 ( -14.076 -8.777 1.178) 16.630 6.122 ( 5.990 5.055 1.471) 7.975 6.388 ( -6.453 5.587 -1.034) 8.598 7.167 ( 1.285 -6.772 -0.796) 6.939 7.410 ( -8.899 0.834 -0.071) 8.938 12.594 ( 24.128 0.476 -0.369) 24.136 13.532 ( -21.270 0.995 -0.068) 21.294 14.981 ( 7.039 14.140 1.632) 15.879 15.458 ( -16.057 18.295 2.093) 24.432 17.811 ( 10.612 23.275 2.405) 25.692 17.943 ( 5.584 24.799 1.158) 25.446 20.205 ( 18.915 -17.254 0.800) 25.615 20.736 ( -7.445 -14.519 1.688) 16.403 46.355 ( 0.182 -8.846 0.052) 8.848 46.367 ( -0.368 -11.582 -0.049) 11.588 99.431 ( 0.491 -1.213 -0.878) 1.575 99.454 ( -0.479 -0.077 -1.329) 1.414 100.353 ( 1.899 1.758 0.325) 2.608 100.432 ( -1.771 -0.806 1.606) 2.523 ======================= Grid point 508 (165/175) ======================= q-point: (-0.50 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -2.221 -1.513 -1.041) 2.882 1.414 ( 2.221 -1.513 -1.041) 2.882 1.806 ( -2.159 0.603 1.821) 2.888 1.806 ( 2.159 0.603 1.821) 2.888 2.062 ( -2.886 -5.672 -4.740) 7.935 2.062 ( 2.886 -5.672 -4.740) 7.935 3.799 ( -12.481 -4.609 0.380) 13.310 3.799 ( 12.481 -4.609 0.380) 13.310 4.294 ( -2.135 3.055 -0.822) 3.817 4.294 ( 2.136 3.055 -0.822) 3.817 5.443 ( -20.330 -10.011 0.144) 22.662 5.443 ( 20.330 -10.011 0.144) 22.662 6.253 ( -6.901 5.654 0.489) 8.934 6.253 ( 6.901 5.654 0.489) 8.934 7.252 ( -6.614 -0.601 -0.413) 6.654 7.252 ( 6.614 -0.601 -0.413) 6.654 13.078 ( -24.070 0.838 -0.267) 24.087 13.078 ( 24.070 0.838 -0.267) 24.087 15.174 ( -12.209 15.779 1.954) 20.046 15.174 ( 12.209 15.779 1.954) 20.046 17.958 ( -3.728 26.407 1.837) 26.732 17.958 ( 3.728 26.407 1.837) 26.732 20.532 ( -13.433 -18.218 1.484) 22.683 20.532 ( 13.433 -18.218 1.484) 22.683 46.360 ( -0.283 -10.083 0.023) 10.087 46.360 ( 0.283 -10.083 0.023) 10.087 99.443 ( -0.596 -0.585 -1.122) 1.399 99.443 ( 0.596 -0.585 -1.122) 1.399 100.394 ( -2.067 0.674 1.129) 2.450 100.394 ( 2.067 0.674 1.129) 2.450 ======================= Grid point 513 (166/175) ======================= q-point: ( 0.00 0.42 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 0.000 0.013 2.306) 2.306 1.606 ( 0.000 -0.079 -1.107) 1.110 1.797 ( 0.000 -0.890 -6.720) 6.779 1.864 ( 0.000 2.962 -0.077) 2.963 1.956 ( 0.000 -3.776 -0.687) 3.838 2.135 ( 0.000 -0.128 -1.892) 1.896 2.920 ( 0.000 -2.471 0.593) 2.541 3.892 ( 0.000 -0.509 -3.332) 3.371 4.379 ( 0.000 -11.553 2.057) 11.735 4.390 ( 0.000 0.960 -1.847) 2.082 4.532 ( 0.000 0.720 -8.133) 8.165 6.001 ( 0.000 4.282 1.426) 4.513 6.015 ( 0.000 -0.094 0.246) 0.264 6.723 ( 0.000 3.737 -0.149) 3.740 6.911 ( 0.000 -16.855 -2.311) 17.013 7.792 ( 0.000 -0.582 0.834) 1.017 11.675 ( 0.000 -0.157 -0.047) 0.164 14.263 ( 0.000 0.535 1.008) 1.141 15.114 ( 0.000 8.063 1.831) 8.268 16.863 ( 0.000 18.229 4.609) 18.802 17.153 ( 0.000 2.210 5.963) 6.360 17.285 ( 0.000 2.823 -3.887) 4.803 19.378 ( 0.000 -1.820 -1.155) 2.155 20.961 ( 0.000 0.727 1.358) 1.540 46.150 ( 0.000 -8.545 -0.320) 8.551 46.242 ( 0.000 -4.086 -0.302) 4.097 99.372 ( 0.000 -1.976 -0.852) 2.152 99.477 ( 0.000 0.596 -1.123) 1.272 100.322 ( 0.000 0.413 -0.106) 0.427 100.439 ( 0.000 -1.109 -0.840) 1.391 ======================= Grid point 514 (167/175) ======================= q-point: ( 0.12 0.42 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -3.583 0.860 2.160) 4.271 1.591 ( -2.221 -1.527 -2.087) 3.409 1.801 ( 0.463 0.412 -3.716) 3.767 1.864 ( 0.015 1.043 -1.762) 2.048 1.935 ( -1.885 -3.062 -1.653) 3.958 2.123 ( -1.166 -1.036 -2.022) 2.554 3.025 ( 9.813 -1.807 0.535) 9.993 3.956 ( 5.967 -0.041 -2.242) 6.374 4.314 ( -6.274 -10.862 1.616) 12.648 4.405 ( 1.061 2.768 -3.170) 4.340 4.537 ( 1.432 -1.530 -6.221) 6.565 5.990 ( -2.573 -1.260 0.426) 2.897 6.030 ( 2.428 3.411 1.367) 4.404 6.687 ( -3.441 3.708 -0.689) 5.105 6.915 ( 0.817 -14.039 -1.264) 14.119 7.736 ( -5.290 -0.269 0.842) 5.363 11.804 ( 12.504 -0.090 -0.081) 12.505 14.174 ( -8.752 0.615 0.908) 8.820 15.096 ( -1.186 7.695 1.819) 7.996 16.525 ( -21.277 12.102 3.385) 24.711 17.420 ( 17.850 6.242 3.929) 19.314 17.584 ( 24.321 8.157 -0.001) 25.652 19.438 ( 6.017 -3.610 -0.989) 7.086 20.894 ( -6.507 -0.899 1.332) 6.703 46.154 ( 0.439 -8.295 -0.299) 8.311 46.240 ( -0.252 -4.185 -0.280) 4.202 99.377 ( 0.463 -1.803 -0.886) 2.062 99.475 ( -0.222 0.522 -1.132) 1.267 100.329 ( 0.688 0.500 0.015) 0.851 100.438 ( -0.076 -0.985 -0.658) 1.187 ======================= Grid point 515 (168/175) ======================= q-point: ( 0.25 0.42 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -4.417 0.624 1.734) 4.786 1.524 ( -4.196 -2.255 -3.310) 5.800 1.808 ( -0.023 2.385 0.689) 2.483 1.872 ( 0.793 -3.250 -3.350) 4.735 1.893 ( -1.812 -0.784 -4.290) 4.722 2.088 ( -2.277 -2.511 -2.468) 4.193 3.264 ( 13.042 -1.064 0.214) 13.088 4.080 ( 2.242 -0.522 0.193) 2.310 4.168 ( -4.415 -7.412 0.197) 8.630 4.406 ( -0.909 4.010 -5.483) 6.854 4.642 ( 9.696 -4.457 -2.029) 10.863 5.879 ( -9.032 -5.421 0.578) 10.550 6.103 ( 4.800 3.803 1.402) 6.283 6.594 ( -5.628 3.174 -0.765) 6.507 6.963 ( 4.355 -7.392 0.051) 8.580 7.598 ( -8.171 0.347 0.827) 8.220 12.144 ( 20.895 0.107 -0.119) 20.895 13.925 ( -16.063 0.688 0.660) 16.091 15.098 ( 2.021 7.341 2.002) 7.873 16.110 ( -20.265 10.557 3.107) 23.060 17.835 ( 22.012 11.493 3.219) 25.040 18.057 ( 21.340 13.199 2.191) 25.188 19.616 ( 11.783 -8.569 -0.477) 14.577 20.716 ( -11.030 -5.521 1.262) 12.398 46.167 ( 0.779 -7.623 -0.245) 7.667 46.232 ( -0.509 -4.496 -0.228) 4.531 99.390 ( 0.873 -1.359 -0.970) 1.884 99.468 ( -0.530 0.326 -1.150) 1.307 100.348 ( 1.232 0.637 0.291) 1.417 100.435 ( -0.335 -0.639 -0.218) 0.754 ======================= Grid point 516 (169/175) ======================= q-point: ( 0.38 0.42 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( -2.418 -0.264 0.185) 2.439 1.439 ( -3.871 -2.024 -2.946) 5.269 1.805 ( 0.029 1.815 0.410) 1.861 1.845 ( -1.925 -0.755 -1.759) 2.715 1.917 ( 2.571 -2.998 -5.410) 6.698 2.035 ( -2.977 -3.309 -3.153) 5.455 3.509 ( 11.347 -1.464 -0.282) 11.444 3.927 ( -10.353 -5.198 0.114) 11.585 4.251 ( 5.563 0.557 -0.018) 5.591 4.381 ( -1.568 2.521 -4.090) 5.054 4.913 ( 16.945 -5.236 -0.316) 17.738 5.630 ( -15.656 -6.949 0.644) 17.141 6.215 ( 6.237 3.688 1.297) 7.361 6.474 ( -6.380 3.091 0.097) 7.090 7.084 ( 7.447 -2.332 0.537) 7.822 7.425 ( -8.995 0.636 0.771) 9.050 12.602 ( 24.458 0.358 -0.068) 24.461 13.549 ( -21.331 0.663 0.363) 21.345 15.194 ( 7.837 7.574 2.443) 11.170 15.727 ( -17.954 9.419 3.067) 20.505 18.224 ( 15.848 17.853 3.239) 24.091 18.376 ( 9.783 18.227 2.978) 20.899 19.891 ( 15.191 -14.040 0.269) 20.687 20.472 ( -13.236 -11.636 1.145) 17.661 46.184 ( 0.947 -6.724 -0.189) 6.793 46.220 ( -0.752 -5.041 -0.178) 5.100 99.411 ( 1.126 -0.818 -1.060) 1.750 99.454 ( -0.882 0.044 -1.153) 1.453 100.376 ( 1.450 0.604 0.521) 1.655 100.424 ( -0.795 -0.159 0.248) 0.848 ======================= Grid point 517 (170/175) ======================= q-point: (-0.50 0.42 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( -1.193 -1.251 -1.618) 2.368 1.386 ( 1.193 -1.251 -1.618) 2.368 1.815 ( -1.040 0.611 -0.970) 1.547 1.815 ( 1.040 0.611 -0.970) 1.547 1.974 ( -3.067 -3.424 -4.075) 6.143 1.974 ( 3.067 -3.424 -4.075) 6.143 3.722 ( -10.314 -3.080 -0.382) 10.771 3.722 ( 10.314 -3.080 -0.382) 10.771 4.337 ( -3.098 1.462 -1.576) 3.770 4.337 ( 3.098 1.462 -1.576) 3.770 5.279 ( -18.933 -6.301 0.433) 19.959 5.279 ( 18.933 -6.301 0.433) 19.959 6.344 ( -6.605 3.395 0.900) 7.481 6.344 ( 6.605 3.395 0.900) 7.481 7.247 ( -8.766 -0.007 0.691) 8.794 7.247 ( 8.766 -0.007 0.691) 8.794 13.092 ( -24.280 0.557 0.101) 24.287 13.092 ( 24.280 0.557 0.101) 24.287 15.409 ( -13.693 8.340 2.869) 16.288 15.409 ( 13.693 8.340 2.869) 16.288 18.430 ( -4.263 20.653 3.214) 21.332 18.430 ( 4.263 20.653 3.214) 21.332 20.193 ( -14.799 -15.519 0.871) 21.462 20.193 ( 14.799 -15.519 0.871) 21.462 46.203 ( -0.923 -5.811 -0.162) 5.886 46.203 ( 0.923 -5.811 -0.162) 5.886 99.433 ( -1.125 -0.332 -1.126) 1.626 99.433 ( 1.125 -0.332 -1.126) 1.626 100.403 ( -1.258 0.310 0.526) 1.399 100.403 ( 1.258 0.310 0.526) 1.399 ======================= Grid point 522 (171/175) ======================= q-point: ( 0.00 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 0.000 0.000 1.690) 1.690 1.605 ( 0.000 0.000 -5.791) 5.791 1.797 ( 0.000 -0.000 -4.003) 4.003 1.895 ( 0.000 0.000 0.420) 0.420 1.906 ( 0.000 0.000 -1.211) 1.211 2.134 ( 0.000 0.000 -1.454) 1.454 2.895 ( 0.000 0.000 0.606) 0.606 3.887 ( 0.000 0.000 -4.149) 4.149 4.250 ( 0.000 0.000 0.685) 0.685 4.399 ( 0.000 0.000 -1.480) 1.480 4.539 ( 0.000 0.000 -8.539) 8.539 6.014 ( 0.000 0.000 0.266) 0.266 6.043 ( 0.000 0.000 1.385) 1.385 6.742 ( 0.000 0.000 0.386) 0.386 6.768 ( 0.000 -0.000 -1.797) 1.797 7.786 ( 0.000 0.000 0.885) 0.885 11.674 ( 0.000 0.000 -0.049) 0.049 14.268 ( 0.000 0.000 1.223) 1.223 15.194 ( 0.000 0.000 2.086) 2.086 17.042 ( 0.000 0.000 5.351) 5.351 17.174 ( 0.000 0.000 5.334) 5.334 17.314 ( 0.000 0.000 -3.026) 3.026 19.360 ( 0.000 0.000 -1.189) 1.189 20.968 ( 0.000 0.000 1.385) 1.385 46.065 ( 0.000 0.000 -0.471) 0.471 46.202 ( 0.000 0.000 -0.304) 0.304 99.352 ( 0.000 0.000 -0.954) 0.954 99.483 ( 0.000 0.000 -1.026) 1.026 100.324 ( 0.000 0.000 1.273) 1.273 100.430 ( 0.000 0.000 -2.516) 2.516 ======================= Grid point 524 (172/175) ======================= q-point: ( 0.12 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -3.328 0.000 1.335) 3.586 1.575 ( -2.877 0.000 -4.990) 5.760 1.807 ( 1.007 0.000 -3.875) 4.003 1.869 ( -1.827 0.000 0.267) 1.847 1.906 ( -0.500 0.000 -2.483) 2.533 2.112 ( -2.043 0.000 -1.514) 2.543 3.007 ( 10.352 0.000 0.562) 10.367 3.957 ( 6.496 0.000 -2.965) 7.141 4.193 ( -5.451 0.000 0.466) 5.471 4.440 ( 4.270 0.000 -1.280) 4.458 4.514 ( -2.347 0.000 -8.235) 8.563 5.970 ( -4.645 0.000 0.298) 4.655 6.068 ( 2.524 0.000 1.374) 2.874 6.726 ( -3.981 0.000 -1.408) 4.223 6.782 ( 4.015 -0.000 0.557) 4.054 7.734 ( -5.010 0.000 0.914) 5.092 11.803 ( 12.575 0.000 -0.059) 12.575 14.181 ( -8.696 0.000 1.118) 8.768 15.172 ( -1.478 0.000 2.057) 2.533 16.638 ( -22.219 0.000 3.585) 22.506 17.482 ( 19.552 0.000 3.410) 19.847 17.671 ( 26.859 0.000 1.397) 26.895 19.401 ( 4.181 0.000 -1.067) 4.315 20.885 ( -8.164 0.000 1.306) 8.268 46.072 ( 0.681 0.000 -0.442) 0.812 46.199 ( -0.353 0.000 -0.288) 0.455 99.359 ( 0.636 0.000 -0.976) 1.165 99.480 ( -0.294 0.000 -1.037) 1.078 100.332 ( 0.776 0.000 1.237) 1.460 100.431 ( 0.023 0.000 -2.208) 2.208 ======================= Grid point 526 (173/175) ======================= q-point: ( 0.25 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -4.822 0.000 1.075) 4.940 1.501 ( -4.300 0.000 -4.396) 6.149 1.836 ( 1.895 0.001 -3.520) 3.998 1.836 ( -1.271 -0.001 -0.826) 1.516 1.885 ( -1.564 0.000 -3.759) 4.071 2.061 ( -2.952 0.000 -1.723) 3.418 3.254 ( 13.184 0.000 0.245) 13.186 4.050 ( -8.486 0.000 -0.085) 8.487 4.111 ( 8.184 0.000 -0.840) 8.227 4.459 ( -2.801 0.000 -7.111) 7.643 4.583 ( 10.518 -0.000 -0.606) 10.536 5.822 ( -10.391 0.000 0.483) 10.403 6.142 ( 4.755 0.000 1.357) 4.945 6.625 ( -5.823 0.000 -0.523) 5.847 6.897 ( 7.366 0.000 0.849) 7.415 7.602 ( -7.899 0.000 0.979) 7.960 12.145 ( 21.018 0.000 -0.052) 21.018 13.932 ( -16.059 0.000 0.851) 16.081 15.170 ( 1.971 0.000 2.243) 2.986 16.211 ( -20.741 0.000 3.387) 21.016 17.954 ( 25.713 0.000 3.433) 25.941 18.193 ( 24.036 0.000 3.095) 24.235 19.526 ( 8.418 0.000 -0.732) 8.450 20.658 ( -14.154 0.000 1.076) 14.195 46.091 ( 1.189 0.000 -0.370) 1.245 46.188 ( -0.722 0.000 -0.250) 0.764 99.377 ( 1.143 0.000 -1.029) 1.538 99.471 ( -0.652 0.000 -1.066) 1.249 100.353 ( 1.299 0.000 1.108) 1.707 100.430 ( -0.158 0.000 -1.428) 1.436 ======================= Grid point 528 (174/175) ======================= q-point: ( 0.38 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -2.975 0.000 -0.192) 2.981 1.418 ( -3.600 0.000 -3.409) 4.958 1.820 ( -0.306 0.000 -2.059) 2.082 1.851 ( -1.666 0.000 -3.994) 4.327 1.881 ( 2.583 -0.000 -3.022) 3.975 1.999 ( -3.186 -0.000 -2.067) 3.798 3.495 ( 10.794 0.000 -0.377) 10.801 3.872 ( -9.153 0.000 -0.625) 9.174 4.257 ( 6.107 0.000 -0.176) 6.110 4.408 ( -2.457 0.000 -4.870) 5.454 4.858 ( 16.707 0.000 0.292) 16.710 5.561 ( -15.629 0.000 0.754) 15.647 6.252 ( 6.113 0.000 1.290) 6.248 6.504 ( -6.262 0.000 0.374) 6.273 7.063 ( 9.040 0.000 1.026) 9.098 7.432 ( -9.034 0.000 1.044) 9.094 12.606 ( 24.577 0.000 0.034) 24.577 13.556 ( -21.367 0.000 0.522) 21.373 15.268 ( 8.091 0.000 2.718) 8.535 15.819 ( -18.476 0.000 3.379) 18.783 18.418 ( 19.067 0.000 3.906) 19.463 18.569 ( 12.494 0.000 3.869) 13.080 19.735 ( 12.538 0.000 -0.261) 12.540 20.346 ( -16.665 0.000 0.713) 16.680 46.118 ( 1.415 0.000 -0.289) 1.444 46.170 ( -1.084 0.000 -0.223) 1.106 99.402 ( 1.399 0.000 -1.082) 1.768 99.454 ( -1.046 0.000 -1.096) 1.515 100.381 ( 1.403 0.000 0.824) 1.627 100.423 ( -0.589 0.000 -0.496) 0.770 ======================= Grid point 530 (175/175) ======================= q-point: (-0.50 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -0.708 0.000 -1.913) 2.040 1.372 ( 0.708 0.000 -1.913) 2.040 1.825 ( -0.803 0.000 -3.251) 3.348 1.825 ( 0.803 0.000 -3.251) 3.348 1.937 ( -3.030 -0.000 -2.509) 3.933 1.937 ( 3.030 -0.000 -2.509) 3.933 3.690 ( -9.210 0.000 -0.768) 9.242 3.690 ( 9.210 0.000 -0.768) 9.242 4.351 ( -3.550 0.000 -1.961) 4.056 4.351 ( 3.550 0.000 -1.961) 4.056 5.216 ( -18.421 0.000 0.789) 18.438 5.216 ( 18.421 0.000 0.789) 18.438 6.378 ( -6.421 0.000 1.003) 6.499 6.378 ( 6.421 0.000 1.003) 6.499 7.248 ( -9.385 0.000 1.074) 9.447 7.248 ( 9.386 0.000 1.074) 9.447 13.098 ( -24.355 0.000 0.231) 24.356 13.098 ( 24.355 0.000 0.231) 24.356 15.491 ( -14.155 0.000 3.175) 14.506 15.491 ( 14.155 0.000 3.175) 14.506 18.656 ( -4.054 0.000 4.117) 5.777 18.656 ( 4.054 0.000 4.117) 5.777 20.019 ( -15.743 0.000 0.249) 15.745 20.019 ( 15.743 0.000 0.249) 15.745 46.145 ( -1.353 0.000 -0.233) 1.373 46.145 ( 1.353 0.000 -0.233) 1.373 99.430 ( -1.345 0.000 -1.107) 1.742 99.430 ( 1.345 0.000 -1.107) 1.742 100.406 ( -1.098 0.000 0.297) 1.138 100.406 ( 1.098 0.000 0.297) 1.138 =================== 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 3/25920 10.0 133.154 129.873 147.907 0.000 0.000 0.000 3/25920 20.0 43.447 46.950 53.469 0.000 0.000 -0.000 3/25920 30.0 20.192 23.278 26.044 0.000 0.000 -0.000 3/25920 40.0 11.041 12.768 14.501 0.000 0.000 -0.000 3/25920 50.0 7.045 8.004 9.246 0.000 0.000 -0.000 3/25920 60.0 5.043 5.608 6.548 0.000 0.000 -0.000 3/25920 70.0 3.908 4.261 4.996 0.000 0.000 -0.000 3/25920 80.0 3.199 3.432 4.018 0.000 0.000 -0.000 3/25920 90.0 2.722 2.883 3.356 0.000 0.000 -0.000 3/25920 100.0 2.383 2.498 2.882 0.000 0.000 -0.000 3/25920 110.0 2.132 2.215 2.528 0.000 0.000 -0.000 3/25920 120.0 1.938 2.000 2.253 0.000 0.000 -0.000 3/25920 130.0 1.784 1.831 2.035 0.000 0.000 -0.000 3/25920 140.0 1.659 1.695 1.856 0.000 0.000 -0.000 3/25920 150.0 1.555 1.583 1.708 0.000 0.000 -0.000 3/25920 160.0 1.467 1.489 1.583 0.000 0.000 -0.000 3/25920 170.0 1.392 1.408 1.476 0.000 0.000 -0.000 3/25920 180.0 1.326 1.338 1.384 0.000 0.000 -0.000 3/25920 190.0 1.268 1.277 1.303 0.000 0.000 -0.000 3/25920 200.0 1.216 1.222 1.231 0.000 0.000 -0.000 3/25920 210.0 1.169 1.173 1.167 0.000 0.000 -0.000 3/25920 220.0 1.127 1.129 1.110 0.000 0.000 -0.000 3/25920 230.0 1.088 1.088 1.059 0.000 0.000 -0.000 3/25920 240.0 1.052 1.051 1.012 0.000 0.000 -0.000 3/25920 250.0 1.019 1.017 0.969 0.000 0.000 -0.000 3/25920 260.0 0.988 0.985 0.930 0.000 0.000 -0.000 3/25920 270.0 0.960 0.955 0.894 0.000 0.000 -0.000 3/25920 280.0 0.933 0.928 0.861 0.000 0.000 -0.000 3/25920 290.0 0.907 0.902 0.831 0.000 0.000 -0.000 3/25920 300.0 0.883 0.878 0.802 0.000 0.000 -0.000 3/25920 310.0 0.861 0.856 0.776 0.000 0.000 -0.000 3/25920 320.0 0.839 0.835 0.751 0.000 0.000 -0.000 3/25920 330.0 0.819 0.815 0.728 0.000 0.000 -0.000 3/25920 340.0 0.799 0.796 0.706 0.000 0.000 -0.000 3/25920 350.0 0.781 0.778 0.686 0.000 0.000 -0.000 3/25920 360.0 0.763 0.762 0.667 0.000 0.000 -0.000 3/25920 370.0 0.746 0.746 0.649 0.000 0.000 -0.000 3/25920 380.0 0.730 0.731 0.632 0.000 0.000 -0.000 3/25920 390.0 0.715 0.717 0.616 0.000 0.000 -0.000 3/25920 400.0 0.700 0.703 0.600 0.000 0.000 -0.000 3/25920 410.0 0.686 0.690 0.586 0.000 0.000 -0.000 3/25920 420.0 0.673 0.678 0.572 0.000 0.000 -0.000 3/25920 430.0 0.660 0.667 0.559 0.000 0.000 -0.000 3/25920 440.0 0.647 0.656 0.546 0.000 0.000 -0.000 3/25920 450.0 0.635 0.645 0.534 0.000 0.000 -0.000 3/25920 460.0 0.624 0.635 0.523 0.000 0.000 -0.000 3/25920 470.0 0.612 0.626 0.512 0.000 0.000 -0.000 3/25920 480.0 0.602 0.617 0.501 0.000 0.000 -0.000 3/25920 490.0 0.591 0.608 0.491 0.000 0.000 -0.000 3/25920 500.0 0.581 0.600 0.482 0.000 0.000 -0.000 3/25920 510.0 0.572 0.592 0.473 0.000 0.000 -0.000 3/25920 520.0 0.562 0.584 0.464 0.000 0.000 -0.000 3/25920 530.0 0.553 0.577 0.455 0.000 0.000 -0.000 3/25920 540.0 0.545 0.570 0.447 0.000 0.000 -0.000 3/25920 550.0 0.536 0.563 0.439 0.000 0.000 -0.000 3/25920 560.0 0.528 0.556 0.432 0.000 0.000 -0.000 3/25920 570.0 0.520 0.550 0.424 0.000 0.000 -0.000 3/25920 580.0 0.512 0.544 0.417 0.000 0.000 -0.000 3/25920 590.0 0.505 0.538 0.410 0.000 0.000 -0.000 3/25920 600.0 0.498 0.533 0.404 0.000 0.000 -0.000 3/25920 610.0 0.491 0.527 0.397 0.000 0.000 -0.000 3/25920 620.0 0.484 0.522 0.391 0.000 0.000 -0.000 3/25920 630.0 0.477 0.517 0.385 0.000 0.000 -0.000 3/25920 640.0 0.471 0.512 0.380 0.000 0.000 -0.000 3/25920 650.0 0.465 0.507 0.374 0.000 0.000 -0.000 3/25920 660.0 0.458 0.503 0.369 0.000 0.000 -0.000 3/25920 670.0 0.453 0.498 0.363 0.000 0.000 -0.000 3/25920 680.0 0.447 0.494 0.358 0.000 0.000 -0.000 3/25920 690.0 0.441 0.490 0.353 0.000 0.000 -0.000 3/25920 700.0 0.436 0.486 0.349 0.000 0.000 -0.000 3/25920 710.0 0.430 0.482 0.344 0.000 0.000 -0.000 3/25920 720.0 0.425 0.478 0.339 0.000 0.000 -0.000 3/25920 730.0 0.420 0.475 0.335 0.000 0.000 -0.000 3/25920 740.0 0.415 0.471 0.331 0.000 0.000 -0.000 3/25920 750.0 0.411 0.467 0.327 0.000 0.000 -0.000 3/25920 760.0 0.406 0.464 0.323 0.000 0.000 -0.000 3/25920 770.0 0.401 0.461 0.319 0.000 0.000 -0.000 3/25920 780.0 0.397 0.457 0.315 0.000 0.000 -0.000 3/25920 790.0 0.392 0.454 0.311 0.000 0.000 -0.000 3/25920 800.0 0.388 0.451 0.307 0.000 0.000 -0.000 3/25920 810.0 0.384 0.448 0.304 0.000 0.000 -0.000 3/25920 820.0 0.380 0.445 0.300 0.000 0.000 -0.000 3/25920 830.0 0.376 0.442 0.297 0.000 0.000 -0.000 3/25920 840.0 0.372 0.440 0.294 0.000 0.000 -0.000 3/25920 850.0 0.368 0.437 0.290 0.000 0.000 -0.000 3/25920 860.0 0.365 0.434 0.287 0.000 0.000 -0.000 3/25920 870.0 0.361 0.432 0.284 0.000 0.000 -0.000 3/25920 880.0 0.357 0.429 0.281 0.000 0.000 -0.000 3/25920 890.0 0.354 0.427 0.278 0.000 0.000 -0.000 3/25920 900.0 0.350 0.424 0.275 0.000 0.000 -0.000 3/25920 910.0 0.347 0.422 0.272 0.000 0.000 -0.000 3/25920 920.0 0.344 0.419 0.270 0.000 0.000 -0.000 3/25920 930.0 0.341 0.417 0.267 0.000 0.000 -0.000 3/25920 940.0 0.338 0.415 0.264 0.000 0.000 -0.000 3/25920 950.0 0.334 0.413 0.262 0.000 0.000 -0.000 3/25920 960.0 0.331 0.410 0.259 0.000 0.000 -0.000 3/25920 970.0 0.328 0.408 0.257 0.000 0.000 -0.000 3/25920 980.0 0.326 0.406 0.254 0.000 0.000 -0.000 3/25920 990.0 0.323 0.404 0.252 0.000 0.000 -0.000 3/25920 1000.0 0.320 0.402 0.250 0.000 0.000 -0.000 3/25920 Thermal conductivity related properties were written into "kappa-m8129.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:14:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|