----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:42:49]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.892366578741669 0.000000000000000 0.000000000000000 b -2.446183289370834 4.236913741816246 0.000000000000000 c 0.000000000000000 0.000000000000000 7.628976890000000 Atomic positions (fractional): *1 O 0.00000000000000 0.62056655691773 0.36426689790375 15.999 2 O 0.62056655691773 0.00000000000000 0.36426689790375 15.999 3 O 0.37943344308227 0.37943344308227 0.36426689790375 15.999 4 O 0.37943344308227 0.00000000000000 0.63573310209625 15.999 5 O 0.62056655691773 0.62056655691773 0.63573310209625 15.999 6 O 0.00000000000000 0.37943344308227 0.63573310209625 15.999 *7 As 0.33333333333333 0.66666666666667 0.50000000000000 74.922 8 As 0.66666666666667 0.33333333333333 0.50000000000000 74.922 *9 Hg 0.00000000000000 0.00000000000000 0.16794903422602 200.590 10 Hg 0.00000000000000 0.00000000000000 0.83205096577398 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.892366578741669 0.000000000000000 0.000000000000000 b -2.446183289370834 4.236913741816246 0.000000000000000 c 0.000000000000000 0.000000000000000 7.628976890000000 Atomic positions (fractional): *1 O 0.00000000000000 0.62056655691773 0.36426689790375 15.999 > 1 2 O 0.62056655691773 0.00000000000000 0.36426689790375 15.999 > 2 3 O 0.37943344308227 0.37943344308227 0.36426689790375 15.999 > 3 4 O 0.37943344308227 0.00000000000000 0.63573310209625 15.999 > 4 5 O 0.62056655691773 0.62056655691773 0.63573310209625 15.999 > 5 6 O 0.00000000000000 0.37943344308227 0.63573310209625 15.999 > 6 *7 As 0.33333333333333 0.66666666666667 0.50000000000000 74.922 > 7 8 As 0.66666666666667 0.33333333333333 0.50000000000000 74.922 > 8 *9 Hg 0.00000000000000 0.00000000000000 0.16794903422602 200.590 > 9 10 Hg 0.00000000000000 0.00000000000000 0.83205096577398 200.590 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.784733157483338 0.000000000000000 0.000000000000000 b -4.892366578741668 8.473827483632492 0.000000000000000 c 0.000000000000000 0.000000000000000 15.257953779999999 Atomic positions (fractional): *1 O 0.00000000000000 0.31028327845886 0.18213344895187 15.999 > 1 2 O 0.50000000000000 0.31028327845886 0.18213344895187 15.999 > 1 3 O 0.00000000000000 0.81028327845886 0.18213344895187 15.999 > 1 4 O 0.50000000000000 0.81028327845886 0.18213344895187 15.999 > 1 5 O 0.00000000000000 0.31028327845886 0.68213344895187 15.999 > 1 6 O 0.50000000000000 0.31028327845886 0.68213344895187 15.999 > 1 7 O 0.00000000000000 0.81028327845886 0.68213344895187 15.999 > 1 8 O 0.50000000000000 0.81028327845886 0.68213344895187 15.999 > 1 9 O 0.31028327845886 0.00000000000000 0.18213344895187 15.999 > 2 10 O 0.81028327845886 0.00000000000000 0.18213344895187 15.999 > 2 11 O 0.31028327845886 0.50000000000000 0.18213344895187 15.999 > 2 12 O 0.81028327845886 0.50000000000000 0.18213344895187 15.999 > 2 13 O 0.31028327845886 0.00000000000000 0.68213344895187 15.999 > 2 14 O 0.81028327845886 0.00000000000000 0.68213344895187 15.999 > 2 15 O 0.31028327845886 0.50000000000000 0.68213344895187 15.999 > 2 16 O 0.81028327845886 0.50000000000000 0.68213344895187 15.999 > 2 17 O 0.18971672154114 0.18971672154114 0.18213344895187 15.999 > 3 18 O 0.68971672154114 0.18971672154114 0.18213344895187 15.999 > 3 19 O 0.18971672154114 0.68971672154114 0.18213344895187 15.999 > 3 20 O 0.68971672154114 0.68971672154114 0.18213344895187 15.999 > 3 21 O 0.18971672154114 0.18971672154114 0.68213344895187 15.999 > 3 22 O 0.68971672154114 0.18971672154114 0.68213344895187 15.999 > 3 23 O 0.18971672154114 0.68971672154114 0.68213344895187 15.999 > 3 24 O 0.68971672154114 0.68971672154114 0.68213344895187 15.999 > 3 25 O 0.18971672154114 0.00000000000000 0.31786655104813 15.999 > 4 26 O 0.68971672154114 0.00000000000000 0.31786655104813 15.999 > 4 27 O 0.18971672154114 0.50000000000000 0.31786655104813 15.999 > 4 28 O 0.68971672154114 0.50000000000000 0.31786655104813 15.999 > 4 29 O 0.18971672154114 0.00000000000000 0.81786655104813 15.999 > 4 30 O 0.68971672154114 0.00000000000000 0.81786655104813 15.999 > 4 31 O 0.18971672154114 0.50000000000000 0.81786655104813 15.999 > 4 32 O 0.68971672154114 0.50000000000000 0.81786655104813 15.999 > 4 33 O 0.31028327845886 0.31028327845886 0.31786655104813 15.999 > 5 34 O 0.81028327845886 0.31028327845886 0.31786655104813 15.999 > 5 35 O 0.31028327845886 0.81028327845886 0.31786655104813 15.999 > 5 36 O 0.81028327845886 0.81028327845886 0.31786655104813 15.999 > 5 37 O 0.31028327845886 0.31028327845886 0.81786655104813 15.999 > 5 38 O 0.81028327845886 0.31028327845886 0.81786655104813 15.999 > 5 39 O 0.31028327845886 0.81028327845886 0.81786655104813 15.999 > 5 40 O 0.81028327845886 0.81028327845886 0.81786655104813 15.999 > 5 41 O 0.00000000000000 0.18971672154114 0.31786655104813 15.999 > 6 42 O 0.50000000000000 0.18971672154114 0.31786655104813 15.999 > 6 43 O 0.00000000000000 0.68971672154114 0.31786655104813 15.999 > 6 44 O 0.50000000000000 0.68971672154114 0.31786655104813 15.999 > 6 45 O 0.00000000000000 0.18971672154114 0.81786655104813 15.999 > 6 46 O 0.50000000000000 0.18971672154114 0.81786655104813 15.999 > 6 47 O 0.00000000000000 0.68971672154114 0.81786655104813 15.999 > 6 48 O 0.50000000000000 0.68971672154114 0.81786655104813 15.999 > 6 *49 As 0.16666666666667 0.33333333333333 0.25000000000000 74.922 > 7 50 As 0.66666666666667 0.33333333333333 0.25000000000000 74.922 > 7 51 As 0.16666666666667 0.83333333333333 0.25000000000000 74.922 > 7 52 As 0.66666666666667 0.83333333333333 0.25000000000000 74.922 > 7 53 As 0.16666666666667 0.33333333333333 0.75000000000000 74.922 > 7 54 As 0.66666666666667 0.33333333333333 0.75000000000000 74.922 > 7 55 As 0.16666666666667 0.83333333333333 0.75000000000000 74.922 > 7 56 As 0.66666666666667 0.83333333333333 0.75000000000000 74.922 > 7 57 As 0.33333333333333 0.16666666666667 0.25000000000000 74.922 > 8 58 As 0.83333333333333 0.16666666666667 0.25000000000000 74.922 > 8 59 As 0.33333333333333 0.66666666666667 0.25000000000000 74.922 > 8 60 As 0.83333333333333 0.66666666666667 0.25000000000000 74.922 > 8 61 As 0.33333333333333 0.16666666666667 0.75000000000000 74.922 > 8 62 As 0.83333333333333 0.16666666666667 0.75000000000000 74.922 > 8 63 As 0.33333333333333 0.66666666666667 0.75000000000000 74.922 > 8 64 As 0.83333333333333 0.66666666666667 0.75000000000000 74.922 > 8 *65 Hg 0.00000000000000 0.00000000000000 0.08397451711301 200.590 > 9 66 Hg 0.50000000000000 0.00000000000000 0.08397451711301 200.590 > 9 67 Hg 0.00000000000000 0.50000000000000 0.08397451711301 200.590 > 9 68 Hg 0.50000000000000 0.50000000000000 0.08397451711301 200.590 > 9 69 Hg 0.00000000000000 0.00000000000000 0.58397451711301 200.590 > 9 70 Hg 0.50000000000000 0.00000000000000 0.58397451711301 200.590 > 9 71 Hg 0.00000000000000 0.50000000000000 0.58397451711301 200.590 > 9 72 Hg 0.50000000000000 0.50000000000000 0.58397451711301 200.590 > 9 73 Hg 0.00000000000000 0.00000000000000 0.41602548288699 200.590 > 10 74 Hg 0.50000000000000 0.00000000000000 0.41602548288699 200.590 > 10 75 Hg 0.00000000000000 0.50000000000000 0.41602548288699 200.590 > 10 76 Hg 0.50000000000000 0.50000000000000 0.41602548288699 200.590 > 10 77 Hg 0.00000000000000 0.00000000000000 0.91602548288699 200.590 > 10 78 Hg 0.50000000000000 0.00000000000000 0.91602548288699 200.590 > 10 79 Hg 0.00000000000000 0.50000000000000 0.91602548288699 200.590 > 10 80 Hg 0.50000000000000 0.50000000000000 0.91602548288699 200.590 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0897024 -0.0000000 0.0000000 0.0000000 4.0897024 0.0000000 0.0000000 0.0000000 5.4677679 -------------------------- Born effective charges -------------------------- 1 O -2.2751588 -0.1823595 -0.4004724 -0.1823595 -2.0645881 0.6936385 -0.4263279 0.7384216 -2.1217371 2 O -1.9593028 -0.0000000 0.8009448 -0.0000000 -2.3804441 0.0000000 0.8526558 -0.0000000 -2.1217371 3 O -2.2751588 0.1823595 -0.4004724 0.1823595 -2.0645881 -0.6936385 -0.4263279 -0.7384216 -2.1217371 4 O -1.9593028 -0.0000000 0.8009448 -0.0000000 -2.3804441 0.0000000 0.8526558 -0.0000000 -2.1217371 5 O -2.2751588 0.1823595 -0.4004724 0.1823595 -2.0645881 -0.6936385 -0.4263279 -0.7384216 -2.1217371 6 O -2.2751588 -0.1823595 -0.4004724 -0.1823595 -2.0645881 0.6936385 -0.4263279 0.7384216 -2.1217371 7 As 4.9426135 -0.0000000 0.0000000 0.0000000 4.9426135 0.0000000 0.0000000 -0.0000000 3.7251111 8 As 4.9426135 -0.0000000 0.0000000 0.0000000 4.9426135 0.0000000 0.0000000 -0.0000000 3.7251111 9 Hg 1.5670069 -0.0000000 0.0000000 0.0000000 1.5670069 0.0000000 0.0000000 -0.0000000 2.6401002 10 Hg 1.5670069 -0.0000000 0.0000000 0.0000000 1.5670069 0.0000000 0.0000000 -0.0000000 2.6401002 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 3900/3900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 360 Number of blocks in projector: 240 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (360, 351), data: False |-- (64, 61), data: True |-- (128, 126), data: True |-- (168, 164), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.183 Solver_block: 160 / 160 - Time: 0.127 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.315 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 3900/3900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 360 Number of blocks in projector: 240 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (360, 351), data: False |-- (64, 61), data: True |-- (128, 126), data: True |-- (168, 164), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:42:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:42:55]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.892366578741669 0.000000000000000 0.000000000000000 b -2.446183289370834 4.236913741816246 0.000000000000000 c 0.000000000000000 0.000000000000000 7.628976890000000 Atomic positions (fractional): 1 O 0.00000000000000 0.62056655691773 0.36426689790375 15.999 2 O 0.62056655691773 0.00000000000000 0.36426689790375 15.999 3 O 0.37943344308227 0.37943344308227 0.36426689790375 15.999 4 O 0.37943344308227 0.00000000000000 0.63573310209625 15.999 5 O 0.62056655691773 0.62056655691773 0.63573310209625 15.999 6 O 0.00000000000000 0.37943344308227 0.63573310209625 15.999 7 As 0.33333333333333 0.66666666666667 0.50000000000000 74.922 8 As 0.66666666666667 0.33333333333333 0.50000000000000 74.922 9 Hg 0.00000000000000 0.00000000000000 0.16794903422602 200.590 10 Hg 0.00000000000000 0.00000000000000 0.83205096577398 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.784733157483338 0.000000000000000 0.000000000000000 b -4.892366578741668 8.473827483632492 0.000000000000000 c 0.000000000000000 0.000000000000000 15.257953779999999 Atomic positions (fractional): 1 O 0.00000000000000 0.31028327845886 0.18213344895187 15.999 > 1 2 O 0.50000000000000 0.31028327845886 0.18213344895187 15.999 > 1 3 O 0.00000000000000 0.81028327845886 0.18213344895187 15.999 > 1 4 O 0.50000000000000 0.81028327845886 0.18213344895187 15.999 > 1 5 O 0.00000000000000 0.31028327845886 0.68213344895187 15.999 > 1 6 O 0.50000000000000 0.31028327845886 0.68213344895187 15.999 > 1 7 O 0.00000000000000 0.81028327845886 0.68213344895187 15.999 > 1 8 O 0.50000000000000 0.81028327845886 0.68213344895187 15.999 > 1 9 O 0.31028327845886 0.00000000000000 0.18213344895187 15.999 > 9 10 O 0.81028327845886 0.00000000000000 0.18213344895187 15.999 > 9 11 O 0.31028327845886 0.50000000000000 0.18213344895187 15.999 > 9 12 O 0.81028327845886 0.50000000000000 0.18213344895187 15.999 > 9 13 O 0.31028327845886 0.00000000000000 0.68213344895187 15.999 > 9 14 O 0.81028327845886 0.00000000000000 0.68213344895187 15.999 > 9 15 O 0.31028327845886 0.50000000000000 0.68213344895187 15.999 > 9 16 O 0.81028327845886 0.50000000000000 0.68213344895187 15.999 > 9 17 O 0.18971672154114 0.18971672154114 0.18213344895187 15.999 > 17 18 O 0.68971672154114 0.18971672154114 0.18213344895187 15.999 > 17 19 O 0.18971672154114 0.68971672154114 0.18213344895187 15.999 > 17 20 O 0.68971672154114 0.68971672154114 0.18213344895187 15.999 > 17 21 O 0.18971672154114 0.18971672154114 0.68213344895187 15.999 > 17 22 O 0.68971672154114 0.18971672154114 0.68213344895187 15.999 > 17 23 O 0.18971672154114 0.68971672154114 0.68213344895187 15.999 > 17 24 O 0.68971672154114 0.68971672154114 0.68213344895187 15.999 > 17 25 O 0.18971672154114 0.00000000000000 0.31786655104813 15.999 > 25 26 O 0.68971672154114 0.00000000000000 0.31786655104813 15.999 > 25 27 O 0.18971672154114 0.50000000000000 0.31786655104813 15.999 > 25 28 O 0.68971672154114 0.50000000000000 0.31786655104813 15.999 > 25 29 O 0.18971672154114 0.00000000000000 0.81786655104813 15.999 > 25 30 O 0.68971672154114 0.00000000000000 0.81786655104813 15.999 > 25 31 O 0.18971672154114 0.50000000000000 0.81786655104813 15.999 > 25 32 O 0.68971672154114 0.50000000000000 0.81786655104813 15.999 > 25 33 O 0.31028327845886 0.31028327845886 0.31786655104813 15.999 > 33 34 O 0.81028327845886 0.31028327845886 0.31786655104813 15.999 > 33 35 O 0.31028327845886 0.81028327845886 0.31786655104813 15.999 > 33 36 O 0.81028327845886 0.81028327845886 0.31786655104813 15.999 > 33 37 O 0.31028327845886 0.31028327845886 0.81786655104813 15.999 > 33 38 O 0.81028327845886 0.31028327845886 0.81786655104813 15.999 > 33 39 O 0.31028327845886 0.81028327845886 0.81786655104813 15.999 > 33 40 O 0.81028327845886 0.81028327845886 0.81786655104813 15.999 > 33 41 O 0.00000000000000 0.18971672154114 0.31786655104813 15.999 > 41 42 O 0.50000000000000 0.18971672154114 0.31786655104813 15.999 > 41 43 O 0.00000000000000 0.68971672154114 0.31786655104813 15.999 > 41 44 O 0.50000000000000 0.68971672154114 0.31786655104813 15.999 > 41 45 O 0.00000000000000 0.18971672154114 0.81786655104813 15.999 > 41 46 O 0.50000000000000 0.18971672154114 0.81786655104813 15.999 > 41 47 O 0.00000000000000 0.68971672154114 0.81786655104813 15.999 > 41 48 O 0.50000000000000 0.68971672154114 0.81786655104813 15.999 > 41 49 As 0.16666666666667 0.33333333333333 0.25000000000000 74.922 > 49 50 As 0.66666666666667 0.33333333333333 0.25000000000000 74.922 > 49 51 As 0.16666666666667 0.83333333333333 0.25000000000000 74.922 > 49 52 As 0.66666666666667 0.83333333333333 0.25000000000000 74.922 > 49 53 As 0.16666666666667 0.33333333333333 0.75000000000000 74.922 > 49 54 As 0.66666666666667 0.33333333333333 0.75000000000000 74.922 > 49 55 As 0.16666666666667 0.83333333333333 0.75000000000000 74.922 > 49 56 As 0.66666666666667 0.83333333333333 0.75000000000000 74.922 > 49 57 As 0.33333333333333 0.16666666666667 0.25000000000000 74.922 > 57 58 As 0.83333333333333 0.16666666666667 0.25000000000000 74.922 > 57 59 As 0.33333333333333 0.66666666666667 0.25000000000000 74.922 > 57 60 As 0.83333333333333 0.66666666666667 0.25000000000000 74.922 > 57 61 As 0.33333333333333 0.16666666666667 0.75000000000000 74.922 > 57 62 As 0.83333333333333 0.16666666666667 0.75000000000000 74.922 > 57 63 As 0.33333333333333 0.66666666666667 0.75000000000000 74.922 > 57 64 As 0.83333333333333 0.66666666666667 0.75000000000000 74.922 > 57 65 Hg 0.00000000000000 0.00000000000000 0.08397451711301 200.590 > 65 66 Hg 0.50000000000000 0.00000000000000 0.08397451711301 200.590 > 65 67 Hg 0.00000000000000 0.50000000000000 0.08397451711301 200.590 > 65 68 Hg 0.50000000000000 0.50000000000000 0.08397451711301 200.590 > 65 69 Hg 0.00000000000000 0.00000000000000 0.58397451711301 200.590 > 65 70 Hg 0.50000000000000 0.00000000000000 0.58397451711301 200.590 > 65 71 Hg 0.00000000000000 0.50000000000000 0.58397451711301 200.590 > 65 72 Hg 0.50000000000000 0.50000000000000 0.58397451711301 200.590 > 65 73 Hg 0.00000000000000 0.00000000000000 0.41602548288699 200.590 > 73 74 Hg 0.50000000000000 0.00000000000000 0.41602548288699 200.590 > 73 75 Hg 0.00000000000000 0.50000000000000 0.41602548288699 200.590 > 73 76 Hg 0.50000000000000 0.50000000000000 0.41602548288699 200.590 > 73 77 Hg 0.00000000000000 0.00000000000000 0.91602548288699 200.590 > 73 78 Hg 0.50000000000000 0.00000000000000 0.91602548288699 200.590 > 73 79 Hg 0.00000000000000 0.50000000000000 0.91602548288699 200.590 > 73 80 Hg 0.50000000000000 0.50000000000000 0.91602548288699 200.590 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0897024 -0.0000000 0.0000000 0.0000000 4.0897024 0.0000000 0.0000000 0.0000000 5.4677679 -------------------------- Born effective charges -------------------------- 1 O -2.2751588 -0.1823595 -0.4004724 -0.1823595 -2.0645881 0.6936385 -0.4263279 0.7384216 -2.1217371 2 O -1.9593028 -0.0000000 0.8009448 -0.0000000 -2.3804441 0.0000000 0.8526558 -0.0000000 -2.1217371 3 O -2.2751588 0.1823595 -0.4004724 0.1823595 -2.0645881 -0.6936385 -0.4263279 -0.7384216 -2.1217371 4 O -1.9593028 -0.0000000 0.8009448 -0.0000000 -2.3804441 0.0000000 0.8526558 -0.0000000 -2.1217371 5 O -2.2751588 0.1823595 -0.4004724 0.1823595 -2.0645881 -0.6936385 -0.4263279 -0.7384216 -2.1217371 6 O -2.2751588 -0.1823595 -0.4004724 -0.1823595 -2.0645881 0.6936385 -0.4263279 0.7384216 -2.1217371 7 As 4.9426135 -0.0000000 0.0000000 0.0000000 4.9426135 0.0000000 0.0000000 -0.0000000 3.7251111 8 As 4.9426135 -0.0000000 0.0000000 0.0000000 4.9426135 0.0000000 0.0000000 -0.0000000 3.7251111 9 Hg 1.5670069 -0.0000000 0.0000000 0.0000000 1.5670069 0.0000000 0.0000000 -0.0000000 2.6401002 10 Hg 1.5670069 -0.0000000 0.0000000 0.0000000 1.5670069 0.0000000 0.0000000 -0.0000000 2.6401002 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000124 (yxz) 0.00000124 (yxz) 0.00000124 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000086 (xz) 0.00000086 (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 08:43:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:43:00]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.892366578741669 0.000000000000000 0.000000000000000 b -2.446183289370834 4.236913741816246 0.000000000000000 c 0.000000000000000 0.000000000000000 7.628976890000000 Atomic positions (fractional): 1 O 0.00000000000000 0.62056655691773 0.36426689790375 15.999 2 O 0.62056655691773 0.00000000000000 0.36426689790375 15.999 3 O 0.37943344308227 0.37943344308227 0.36426689790375 15.999 4 O 0.37943344308227 0.00000000000000 0.63573310209625 15.999 5 O 0.62056655691773 0.62056655691773 0.63573310209625 15.999 6 O 0.00000000000000 0.37943344308227 0.63573310209625 15.999 7 As 0.33333333333333 0.66666666666667 0.50000000000000 74.922 8 As 0.66666666666667 0.33333333333333 0.50000000000000 74.922 9 Hg 0.00000000000000 0.00000000000000 0.16794903422602 200.590 10 Hg 0.00000000000000 0.00000000000000 0.83205096577398 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.784733157483338 0.000000000000000 0.000000000000000 b -4.892366578741668 8.473827483632492 0.000000000000000 c 0.000000000000000 0.000000000000000 15.257953779999999 Atomic positions (fractional): 1 O 0.00000000000000 0.31028327845886 0.18213344895187 15.999 > 1 2 O 0.50000000000000 0.31028327845886 0.18213344895187 15.999 > 1 3 O 0.00000000000000 0.81028327845886 0.18213344895187 15.999 > 1 4 O 0.50000000000000 0.81028327845886 0.18213344895187 15.999 > 1 5 O 0.00000000000000 0.31028327845886 0.68213344895187 15.999 > 1 6 O 0.50000000000000 0.31028327845886 0.68213344895187 15.999 > 1 7 O 0.00000000000000 0.81028327845886 0.68213344895187 15.999 > 1 8 O 0.50000000000000 0.81028327845886 0.68213344895187 15.999 > 1 9 O 0.31028327845886 0.00000000000000 0.18213344895187 15.999 > 9 10 O 0.81028327845886 0.00000000000000 0.18213344895187 15.999 > 9 11 O 0.31028327845886 0.50000000000000 0.18213344895187 15.999 > 9 12 O 0.81028327845886 0.50000000000000 0.18213344895187 15.999 > 9 13 O 0.31028327845886 0.00000000000000 0.68213344895187 15.999 > 9 14 O 0.81028327845886 0.00000000000000 0.68213344895187 15.999 > 9 15 O 0.31028327845886 0.50000000000000 0.68213344895187 15.999 > 9 16 O 0.81028327845886 0.50000000000000 0.68213344895187 15.999 > 9 17 O 0.18971672154114 0.18971672154114 0.18213344895187 15.999 > 17 18 O 0.68971672154114 0.18971672154114 0.18213344895187 15.999 > 17 19 O 0.18971672154114 0.68971672154114 0.18213344895187 15.999 > 17 20 O 0.68971672154114 0.68971672154114 0.18213344895187 15.999 > 17 21 O 0.18971672154114 0.18971672154114 0.68213344895187 15.999 > 17 22 O 0.68971672154114 0.18971672154114 0.68213344895187 15.999 > 17 23 O 0.18971672154114 0.68971672154114 0.68213344895187 15.999 > 17 24 O 0.68971672154114 0.68971672154114 0.68213344895187 15.999 > 17 25 O 0.18971672154114 0.00000000000000 0.31786655104813 15.999 > 25 26 O 0.68971672154114 0.00000000000000 0.31786655104813 15.999 > 25 27 O 0.18971672154114 0.50000000000000 0.31786655104813 15.999 > 25 28 O 0.68971672154114 0.50000000000000 0.31786655104813 15.999 > 25 29 O 0.18971672154114 0.00000000000000 0.81786655104813 15.999 > 25 30 O 0.68971672154114 0.00000000000000 0.81786655104813 15.999 > 25 31 O 0.18971672154114 0.50000000000000 0.81786655104813 15.999 > 25 32 O 0.68971672154114 0.50000000000000 0.81786655104813 15.999 > 25 33 O 0.31028327845886 0.31028327845886 0.31786655104813 15.999 > 33 34 O 0.81028327845886 0.31028327845886 0.31786655104813 15.999 > 33 35 O 0.31028327845886 0.81028327845886 0.31786655104813 15.999 > 33 36 O 0.81028327845886 0.81028327845886 0.31786655104813 15.999 > 33 37 O 0.31028327845886 0.31028327845886 0.81786655104813 15.999 > 33 38 O 0.81028327845886 0.31028327845886 0.81786655104813 15.999 > 33 39 O 0.31028327845886 0.81028327845886 0.81786655104813 15.999 > 33 40 O 0.81028327845886 0.81028327845886 0.81786655104813 15.999 > 33 41 O 0.00000000000000 0.18971672154114 0.31786655104813 15.999 > 41 42 O 0.50000000000000 0.18971672154114 0.31786655104813 15.999 > 41 43 O 0.00000000000000 0.68971672154114 0.31786655104813 15.999 > 41 44 O 0.50000000000000 0.68971672154114 0.31786655104813 15.999 > 41 45 O 0.00000000000000 0.18971672154114 0.81786655104813 15.999 > 41 46 O 0.50000000000000 0.18971672154114 0.81786655104813 15.999 > 41 47 O 0.00000000000000 0.68971672154114 0.81786655104813 15.999 > 41 48 O 0.50000000000000 0.68971672154114 0.81786655104813 15.999 > 41 49 As 0.16666666666667 0.33333333333333 0.25000000000000 74.922 > 49 50 As 0.66666666666667 0.33333333333333 0.25000000000000 74.922 > 49 51 As 0.16666666666667 0.83333333333333 0.25000000000000 74.922 > 49 52 As 0.66666666666667 0.83333333333333 0.25000000000000 74.922 > 49 53 As 0.16666666666667 0.33333333333333 0.75000000000000 74.922 > 49 54 As 0.66666666666667 0.33333333333333 0.75000000000000 74.922 > 49 55 As 0.16666666666667 0.83333333333333 0.75000000000000 74.922 > 49 56 As 0.66666666666667 0.83333333333333 0.75000000000000 74.922 > 49 57 As 0.33333333333333 0.16666666666667 0.25000000000000 74.922 > 57 58 As 0.83333333333333 0.16666666666667 0.25000000000000 74.922 > 57 59 As 0.33333333333333 0.66666666666667 0.25000000000000 74.922 > 57 60 As 0.83333333333333 0.66666666666667 0.25000000000000 74.922 > 57 61 As 0.33333333333333 0.16666666666667 0.75000000000000 74.922 > 57 62 As 0.83333333333333 0.16666666666667 0.75000000000000 74.922 > 57 63 As 0.33333333333333 0.66666666666667 0.75000000000000 74.922 > 57 64 As 0.83333333333333 0.66666666666667 0.75000000000000 74.922 > 57 65 Hg 0.00000000000000 0.00000000000000 0.08397451711301 200.590 > 65 66 Hg 0.50000000000000 0.00000000000000 0.08397451711301 200.590 > 65 67 Hg 0.00000000000000 0.50000000000000 0.08397451711301 200.590 > 65 68 Hg 0.50000000000000 0.50000000000000 0.08397451711301 200.590 > 65 69 Hg 0.00000000000000 0.00000000000000 0.58397451711301 200.590 > 65 70 Hg 0.50000000000000 0.00000000000000 0.58397451711301 200.590 > 65 71 Hg 0.00000000000000 0.50000000000000 0.58397451711301 200.590 > 65 72 Hg 0.50000000000000 0.50000000000000 0.58397451711301 200.590 > 65 73 Hg 0.00000000000000 0.00000000000000 0.41602548288699 200.590 > 73 74 Hg 0.50000000000000 0.00000000000000 0.41602548288699 200.590 > 73 75 Hg 0.00000000000000 0.50000000000000 0.41602548288699 200.590 > 73 76 Hg 0.50000000000000 0.50000000000000 0.41602548288699 200.590 > 73 77 Hg 0.00000000000000 0.00000000000000 0.91602548288699 200.590 > 73 78 Hg 0.50000000000000 0.00000000000000 0.91602548288699 200.590 > 73 79 Hg 0.00000000000000 0.50000000000000 0.91602548288699 200.590 > 73 80 Hg 0.50000000000000 0.50000000000000 0.91602548288699 200.590 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0897024 -0.0000000 0.0000000 0.0000000 4.0897024 0.0000000 0.0000000 0.0000000 5.4677679 -------------------------- Born effective charges -------------------------- 1 O -2.2751588 -0.1823595 -0.4004724 -0.1823595 -2.0645881 0.6936385 -0.4263279 0.7384216 -2.1217371 2 O -1.9593028 -0.0000000 0.8009448 -0.0000000 -2.3804441 0.0000000 0.8526558 -0.0000000 -2.1217371 3 O -2.2751588 0.1823595 -0.4004724 0.1823595 -2.0645881 -0.6936385 -0.4263279 -0.7384216 -2.1217371 4 O -1.9593028 -0.0000000 0.8009448 -0.0000000 -2.3804441 0.0000000 0.8526558 -0.0000000 -2.1217371 5 O -2.2751588 0.1823595 -0.4004724 0.1823595 -2.0645881 -0.6936385 -0.4263279 -0.7384216 -2.1217371 6 O -2.2751588 -0.1823595 -0.4004724 -0.1823595 -2.0645881 0.6936385 -0.4263279 0.7384216 -2.1217371 7 As 4.9426135 -0.0000000 0.0000000 0.0000000 4.9426135 0.0000000 0.0000000 -0.0000000 3.7251111 8 As 4.9426135 -0.0000000 0.0000000 0.0000000 4.9426135 0.0000000 0.0000000 -0.0000000 3.7251111 9 Hg 1.5670069 -0.0000000 0.0000000 0.0000000 1.5670069 0.0000000 0.0000000 -0.0000000 2.6401002 10 Hg 1.5670069 -0.0000000 0.0000000 0.0000000 1.5670069 0.0000000 0.0000000 -0.0000000 2.6401002 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000124 (yxz) 0.00000124 (yxz) 0.00000124 (yzx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 12 12 7 ] 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: 0.77, Number of G-points: 299, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 112 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 0.974 ( 0.000 0.000 0.000) 0.000 0.974 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 5.709 ( 0.000 0.000 0.000) 0.000 5.763 ( 0.000 0.000 0.000) 0.000 7.121 ( 0.000 0.000 0.000) 0.000 7.121 ( 0.000 0.000 0.000) 0.000 9.374 ( 0.000 0.000 0.000) 0.000 10.004 ( 0.000 0.000 0.000) 0.000 10.004 ( 0.000 0.000 0.000) 0.000 10.386 ( 0.000 0.000 0.000) 0.000 11.571 ( 0.000 0.000 0.000) 0.000 11.571 ( 0.000 0.000 0.000) 0.000 14.760 ( 0.000 0.000 0.000) 0.000 14.760 ( 0.000 0.000 0.000) 0.000 14.929 ( 0.000 0.000 0.000) 0.000 14.929 ( 0.000 0.000 0.000) 0.000 16.765 ( 0.000 0.000 0.000) 0.000 16.765 ( 0.000 0.000 0.000) 0.000 18.180 ( 0.000 0.000 0.000) 0.000 18.825 ( 0.000 0.000 0.000) 0.000 19.973 ( 0.000 0.000 0.000) 0.000 20.862 ( 0.000 0.000 0.000) 0.000 21.228 ( 0.000 0.000 0.000) 0.000 21.228 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 13.376 7.723 0.000) 15.445 0.544 ( 22.124 12.773 0.000) 25.547 0.948 ( 29.950 17.291 0.000) 34.583 0.986 ( 5.165 2.982 0.000) 5.964 0.994 ( 2.006 1.158 0.000) 2.316 2.253 ( 3.834 2.214 0.000) 4.428 2.834 ( 18.278 10.553 0.000) 21.106 3.070 ( -5.403 -3.120 0.000) 6.239 5.717 ( 0.744 0.430 0.000) 0.859 5.758 ( -0.530 -0.306 0.000) 0.612 7.140 ( 1.693 0.977 0.000) 1.954 7.147 ( 2.019 1.165 0.000) 2.331 9.317 ( -4.863 -2.808 0.000) 5.616 9.985 ( -1.610 -0.929 0.000) 1.859 10.293 ( -7.688 -4.439 0.000) 8.877 11.053 ( 1.071 0.618 0.000) 1.236 11.531 ( -2.282 -1.318 0.000) 2.635 11.605 ( 2.791 1.612 0.000) 3.223 14.746 ( -0.219 -0.127 0.000) 0.253 14.753 ( -0.556 -0.321 0.000) 0.642 15.054 ( 9.833 5.677 0.000) 11.354 16.716 ( -3.938 -2.274 0.000) 4.547 16.808 ( 5.167 2.983 0.000) 5.967 18.191 ( 0.723 0.417 0.000) 0.835 18.753 ( -6.196 -3.577 0.000) 7.154 19.400 ( -0.019 -0.011 0.000) 0.022 19.982 ( 0.887 0.512 0.000) 1.025 20.863 ( 0.047 0.027 0.000) 0.054 21.213 ( -1.271 -0.734 0.000) 1.468 21.235 ( 0.522 0.302 0.000) 0.603 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 10.602 6.121 0.000) 12.242 0.966 ( 14.395 8.311 0.000) 16.622 1.001 ( 1.194 0.689 0.000) 1.378 1.093 ( 7.673 4.430 0.000) 8.859 1.468 ( 11.672 6.739 0.000) 13.478 2.398 ( 8.821 5.093 0.000) 10.186 2.938 ( -4.822 -2.784 0.000) 5.568 3.513 ( 39.612 22.870 0.000) 45.740 5.726 ( -2.708 -1.563 0.000) 3.127 5.747 ( 2.198 1.269 0.000) 2.538 7.198 ( 2.235 1.291 0.000) 2.581 7.205 ( 4.192 2.420 0.000) 4.840 9.169 ( -7.682 -4.435 0.000) 8.870 9.935 ( -2.735 -1.579 0.000) 3.158 10.057 ( -12.817 -7.400 0.000) 14.800 10.947 ( -11.683 -6.745 0.000) 13.491 11.565 ( 6.171 3.563 0.000) 7.125 11.688 ( 4.282 2.472 0.000) 4.945 14.738 ( -0.674 -0.389 0.000) 0.778 14.759 ( 1.078 0.622 0.000) 1.244 15.342 ( 15.056 8.693 0.000) 17.386 16.610 ( -4.723 -2.727 0.000) 5.454 16.978 ( 9.566 5.523 0.000) 11.046 18.198 ( -0.406 -0.234 0.000) 0.469 18.556 ( -10.772 -6.219 0.000) 12.439 19.383 ( -1.879 -1.085 0.000) 2.170 20.019 ( 2.510 1.449 0.000) 2.898 20.863 ( -0.041 -0.024 0.000) 0.047 21.173 ( -2.211 -1.276 0.000) 2.553 21.249 ( 0.674 0.389 0.000) 0.778 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 4.633 2.675 0.000) 5.349 1.034 ( 1.682 0.971 0.000) 1.942 1.172 ( 4.608 2.660 0.000) 5.321 1.378 ( 15.955 9.212 0.000) 18.424 1.591 ( 1.127 0.651 0.000) 1.301 2.569 ( 3.287 1.898 0.000) 3.796 2.968 ( 10.363 5.983 0.000) 11.967 4.477 ( 41.696 24.073 0.000) 48.146 5.615 ( -7.546 -4.357 0.000) 8.714 5.842 ( 7.388 4.266 0.000) 8.531 7.245 ( 1.978 1.142 0.000) 2.284 7.335 ( 7.362 4.250 0.000) 8.501 8.993 ( -7.197 -4.155 0.000) 8.310 9.723 ( -16.351 -9.440 0.000) 18.881 9.859 ( -4.071 -2.350 0.000) 4.701 10.559 ( -21.391 -12.350 0.000) 24.700 11.762 ( 9.892 5.711 0.000) 11.422 11.789 ( 4.467 2.579 0.000) 5.158 14.725 ( -0.445 -0.257 0.000) 0.514 14.778 ( 0.174 0.101 0.000) 0.201 15.715 ( 17.150 9.902 0.000) 19.803 16.534 ( -1.333 -0.770 0.000) 1.539 17.233 ( 12.684 7.323 0.000) 14.646 18.153 ( -4.295 -2.480 0.000) 4.960 18.289 ( -11.735 -6.775 0.000) 13.551 19.304 ( -5.197 -3.000 0.000) 6.001 20.095 ( 4.021 2.321 0.000) 4.643 20.860 ( -0.325 -0.187 0.000) 0.375 21.118 ( -2.506 -1.447 0.000) 2.894 21.263 ( 0.489 0.282 0.000) 0.565 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 2.572 1.485 0.000) 2.970 1.075 ( 1.917 1.107 0.000) 2.213 1.222 ( 0.493 0.284 0.000) 0.569 1.573 ( -1.949 -1.125 0.000) 2.251 1.726 ( 13.212 7.628 0.000) 15.256 2.592 ( 0.959 0.554 0.000) 1.107 3.351 ( 20.898 12.066 0.000) 24.131 5.218 ( 19.933 11.509 0.000) 23.017 5.369 ( -14.164 -8.178 0.000) 16.355 6.203 ( 26.966 15.569 0.000) 31.138 7.292 ( 2.149 1.241 0.000) 2.482 7.534 ( 9.751 5.630 0.000) 11.259 8.864 ( -3.813 -2.201 0.000) 4.403 9.331 ( -17.624 -10.175 0.000) 20.350 9.749 ( -5.491 -3.170 0.000) 6.340 10.010 ( -26.323 -15.198 0.000) 30.395 11.884 ( 3.746 2.163 0.000) 4.326 11.977 ( 8.530 4.925 0.000) 9.849 14.718 ( -0.190 -0.110 0.000) 0.219 14.760 ( -1.673 -0.966 0.000) 1.932 16.084 ( 14.330 8.273 0.000) 16.546 16.573 ( 5.001 2.888 0.000) 5.775 17.539 ( 13.856 8.000 0.000) 15.999 17.959 ( -10.999 -6.350 0.000) 12.700 18.088 ( -7.083 -4.089 0.000) 8.178 19.150 ( -8.088 -4.670 0.000) 9.339 20.191 ( 4.164 2.404 0.000) 4.809 20.847 ( -0.833 -0.481 0.000) 0.961 21.066 ( -1.931 -1.115 0.000) 2.230 21.271 ( 0.227 0.131 0.000) 0.262 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 1.452 0.838 0.000) 1.677 1.116 ( 1.493 0.862 0.000) 1.724 1.219 ( -0.453 -0.262 0.000) 0.523 1.525 ( -1.958 -1.130 0.000) 2.261 1.941 ( 5.631 3.251 0.000) 6.502 2.636 ( 2.357 1.361 0.000) 2.722 3.862 ( 23.340 13.475 0.000) 26.950 4.980 ( -19.630 -11.333 0.000) 22.666 5.452 ( 4.274 2.467 0.000) 4.935 6.955 ( 34.453 19.891 0.000) 39.783 7.337 ( 1.625 0.938 0.000) 1.877 7.732 ( 5.460 3.152 0.000) 6.305 8.821 ( -0.352 -0.203 0.000) 0.407 8.969 ( -12.104 -6.988 0.000) 13.976 9.403 ( -25.791 -14.890 0.000) 29.781 9.625 ( -4.806 -2.775 0.000) 5.550 11.953 ( 2.198 1.269 0.000) 2.538 12.132 ( 4.812 2.778 0.000) 5.556 14.715 ( -1.847 -1.066 0.000) 2.132 14.716 ( -0.054 -0.031 0.000) 0.062 16.333 ( 7.435 4.293 0.000) 8.586 16.736 ( 7.645 4.414 0.000) 8.827 17.755 ( -5.616 -3.243 0.000) 6.485 17.834 ( 11.152 6.438 0.000) 12.877 17.913 ( -8.075 -4.662 0.000) 9.325 18.958 ( -8.012 -4.626 0.000) 9.252 20.272 ( 2.726 1.574 0.000) 3.147 20.824 ( -0.992 -0.573 0.000) 1.146 21.034 ( -0.858 -0.496 0.000) 0.991 21.274 ( 0.062 0.036 0.000) 0.072 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.212 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 4.282 ( -0.000 -0.000 0.000) 0.000 4.602 ( 0.000 0.000 0.000) 0.000 5.494 ( 0.000 0.000 0.000) 0.000 7.357 ( 0.000 0.000 0.000) 0.000 7.565 ( -0.000 -0.000 0.000) 0.000 7.643 ( 0.000 0.000 0.000) 0.000 8.823 ( 0.000 0.000 0.000) 0.000 8.916 ( -0.000 -0.000 0.000) 0.000 8.964 ( 0.000 0.000 0.000) 0.000 9.564 ( 0.000 0.000 0.000) 0.000 11.979 ( 0.000 0.000 0.000) 0.000 12.187 ( 0.000 0.000 0.000) 0.000 14.692 ( 0.000 0.000 0.000) 0.000 14.715 ( 0.000 0.000 0.000) 0.000 16.420 ( 0.000 0.000 0.000) 0.000 16.835 ( 0.000 0.000 0.000) 0.000 17.724 ( -0.000 -0.000 0.000) 0.000 17.776 ( 0.000 0.000 0.000) 0.000 17.979 ( 0.000 0.000 0.000) 0.000 18.849 ( 0.000 0.000 0.000) 0.000 20.305 ( 0.000 0.000 0.000) 0.000 20.811 ( 0.000 0.000 0.000) 0.000 21.025 ( 0.000 0.000 0.000) 0.000 21.274 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 7.510 13.007 -2.749) 15.269 0.859 ( 8.218 14.234 -5.525) 17.340 0.998 ( 1.720 2.980 -0.316) 3.455 1.060 ( 3.460 5.994 4.155) 8.073 1.379 ( 9.757 16.899 0.590) 19.522 2.368 ( 5.702 9.876 2.587) 11.694 2.963 ( -3.625 -6.278 -1.010) 7.319 3.275 ( 19.592 33.934 0.515) 39.187 5.735 ( 0.928 1.606 0.015) 1.855 5.741 ( -1.017 -1.762 0.267) 2.051 7.170 ( 1.707 2.957 0.614) 3.469 7.195 ( 1.498 2.595 -1.345) 3.284 9.218 ( -3.961 -6.860 0.569) 7.942 9.928 ( -2.680 -4.642 -0.828) 5.423 10.134 ( -6.504 -11.266 0.024) 13.008 11.113 ( 1.390 2.408 1.001) 2.955 11.379 ( -5.066 -8.774 0.321) 10.136 11.731 ( 4.669 8.087 -0.262) 9.342 14.592 ( -2.871 -4.973 -0.861) 5.806 15.023 ( 7.241 12.542 0.979) 14.516 15.129 ( 3.510 6.080 -0.208) 7.024 16.636 ( -3.073 -5.323 -1.530) 6.334 16.927 ( 5.116 8.861 1.270) 10.311 18.199 ( 0.086 0.148 0.299) 0.345 18.618 ( -5.649 -9.785 0.073) 11.299 19.410 ( 0.299 0.518 -6.892) 6.918 19.990 ( 0.320 0.555 -0.198) 0.670 20.863 ( 0.001 0.001 0.253) 0.253 21.171 ( -1.564 -2.709 1.867) 3.643 21.260 ( 0.837 1.449 3.868) 4.215 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 3.675 7.520 -2.332) 8.689 0.981 ( 3.113 -0.787 -6.210) 6.991 1.147 ( 4.387 7.324 1.541) 8.675 1.267 ( 10.286 13.160 3.711) 17.110 1.569 ( 2.774 2.808 -0.701) 4.009 2.619 ( 4.371 17.115 1.781) 17.754 2.880 ( 2.975 -1.857 1.014) 3.651 4.098 ( 33.479 34.579 -0.679) 48.135 5.674 ( -4.054 -3.859 0.656) 5.635 5.790 ( 3.328 3.355 0.303) 4.735 7.232 ( 0.837 1.512 -0.417) 1.778 7.267 ( 5.195 4.203 0.436) 6.696 9.067 ( -5.975 -5.375 0.444) 8.049 9.801 ( -4.288 -11.435 -0.571) 12.226 9.871 ( -9.677 -11.535 -0.071) 15.057 10.934 ( -23.834 4.240 0.281) 24.210 11.388 ( 16.595 -14.301 0.145) 21.907 11.904 ( 3.487 12.646 -0.593) 13.132 14.529 ( 2.553 -8.343 -0.638) 8.748 15.086 ( -10.674 17.946 0.318) 20.883 15.452 ( 21.420 4.152 0.636) 21.828 16.535 ( -2.271 -4.399 -2.442) 5.520 17.147 ( 8.724 11.386 1.469) 14.419 18.182 ( -1.728 -1.723 0.696) 2.537 18.385 ( -9.201 -10.672 -1.758) 14.200 19.395 ( -4.090 1.935 -6.803) 8.170 20.016 ( 3.655 -1.676 -0.899) 4.120 20.862 ( -0.138 -0.123 0.666) 0.692 21.114 ( -1.292 -3.719 2.202) 4.511 21.285 ( -0.169 2.360 5.434) 5.927 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 1.106 4.046 -1.382) 4.416 1.025 ( 3.396 -1.280 -4.487) 5.771 1.231 ( 0.418 2.619 1.779) 3.194 1.580 ( -0.408 -1.250 1.237) 1.805 1.613 ( 11.764 13.078 -0.360) 17.594 2.708 ( -5.097 11.675 1.514) 12.829 3.168 ( 17.221 15.522 0.843) 23.199 4.949 ( 28.639 21.983 -0.875) 36.114 5.509 ( -9.922 -6.243 0.954) 11.762 5.972 ( 14.054 9.429 0.886) 16.947 7.253 ( 1.710 -1.227 0.312) 2.128 7.433 ( 8.141 5.854 0.504) 10.039 8.933 ( -5.228 -1.514 0.062) 5.443 9.488 ( -14.187 -14.297 0.040) 20.141 9.651 ( -3.226 -16.496 -0.118) 16.809 10.510 ( -29.787 5.026 -0.326) 30.210 11.541 ( 16.971 -14.461 -0.294) 22.298 12.088 ( 2.187 14.343 -1.313) 14.568 14.499 ( 4.521 -10.566 -0.337) 11.498 15.067 ( -10.873 15.855 0.072) 19.225 15.863 ( 19.774 6.266 0.919) 20.763 16.499 ( 2.631 -2.502 -2.954) 4.681 17.433 ( 10.583 12.163 2.052) 16.252 18.073 ( -8.556 -5.690 -1.466) 10.380 18.145 ( -6.130 -7.092 -1.672) 9.522 19.298 ( -9.635 2.036 -4.960) 11.026 20.081 ( 6.824 -3.830 -2.325) 8.164 20.855 ( -0.522 -0.254 1.178) 1.313 21.058 ( -0.817 -3.739 1.958) 4.299 21.301 ( -0.956 2.822 6.654) 7.290 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 0.749 2.414 -0.951) 2.701 1.070 ( 3.250 -1.357 -3.620) 5.051 1.238 ( -1.125 1.111 1.762) 2.368 1.533 ( -1.550 -2.904 -0.964) 3.430 1.885 ( 6.846 7.440 1.538) 10.227 2.773 ( -4.632 17.817 1.103) 18.442 3.655 ( 19.346 18.556 0.759) 26.817 5.203 ( -16.822 -8.163 0.883) 18.719 5.388 ( 8.138 6.081 -0.332) 10.164 6.530 ( 33.388 15.916 0.894) 36.998 7.273 ( 3.619 -3.683 0.997) 5.259 7.636 ( 8.453 4.430 0.458) 9.555 8.860 ( -3.739 0.512 -0.286) 3.784 9.099 ( -13.353 -14.570 0.352) 19.766 9.402 ( -6.120 -16.533 0.166) 17.631 10.066 ( -28.893 9.009 -1.059) 30.283 11.666 ( 14.706 -15.228 -0.391) 21.173 12.246 ( -0.116 13.418 -2.103) 13.582 14.471 ( 5.169 -11.814 -0.254) 12.898 15.033 ( -10.670 15.013 0.006) 18.418 16.207 ( 12.950 4.891 0.489) 13.852 16.585 ( 9.371 -1.571 -2.605) 9.853 17.683 ( 5.761 1.082 5.737) 8.202 17.905 ( -4.018 5.381 -7.486) 10.057 17.987 ( -6.293 -5.154 -0.692) 8.164 19.119 ( -12.466 1.171 -3.205) 12.924 20.160 ( 7.482 -5.612 -3.565) 10.009 20.839 ( -1.055 -0.252 1.671) 1.992 21.018 ( 0.089 -3.045 1.573) 3.428 21.308 ( -1.479 3.052 7.688) 8.403 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.108 1.248 -0.611) 1.394 1.102 ( 2.270 -1.995 -3.502) 4.626 1.229 ( -1.066 1.117 1.589) 2.216 1.488 ( -0.203 -2.390 -0.845) 2.543 1.999 ( 1.519 2.436 1.815) 3.396 2.859 ( -8.571 20.351 0.627) 22.091 4.164 ( 18.150 15.997 1.039) 24.216 4.787 ( -20.471 -7.259 0.799) 21.734 5.490 ( 1.328 1.538 -0.018) 2.032 7.201 ( 21.316 0.580 0.071) 21.324 7.341 ( 14.795 2.607 1.884) 15.141 7.703 ( -4.343 -6.503 0.781) 7.859 8.751 ( -1.598 -6.890 0.131) 7.074 8.834 ( -2.509 -13.294 0.416) 13.535 9.204 ( -10.265 9.324 -0.534) 13.878 9.758 ( -16.152 9.641 -1.389) 18.862 11.736 ( 11.606 -16.434 -0.339) 20.122 12.337 ( -3.653 11.158 -2.590) 12.023 14.448 ( 6.052 -11.885 -0.337) 13.342 15.008 ( -9.664 15.276 0.060) 18.077 16.386 ( 4.596 1.275 -0.372) 4.784 16.726 ( 8.241 -4.730 -1.840) 9.678 17.674 ( 2.462 -3.680 1.448) 4.658 17.802 ( -5.358 -6.234 1.371) 8.334 18.066 ( -0.075 14.794 -6.294) 16.078 18.938 ( -8.805 2.421 -1.938) 9.335 20.213 ( 6.024 -7.446 -4.212) 10.463 20.820 ( -0.840 0.241 1.923) 2.112 21.001 ( 0.920 -2.357 1.372) 2.878 21.311 ( -1.750 3.150 8.306) 9.054 ======================= Grid point 27 (13/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 2.241 3.881 -1.454) 4.712 0.974 ( 0.186 0.322 -6.849) 6.859 1.244 ( 1.498 2.595 2.445) 3.868 1.571 ( 5.603 9.705 7.877) 13.698 1.583 ( 3.126 5.415 -6.642) 9.122 2.862 ( 2.577 4.464 2.111) 5.571 3.072 ( 13.809 23.917 1.267) 27.646 4.789 ( 19.167 33.199 -1.266) 38.355 5.566 ( -4.298 -7.444 1.286) 8.691 5.902 ( 5.280 9.146 1.226) 10.632 7.229 ( -0.945 -1.637 0.243) 1.906 7.390 ( 4.632 8.023 0.754) 9.294 8.976 ( -2.025 -3.507 0.215) 4.055 9.522 ( -10.007 -17.332 -0.153) 20.014 9.609 ( -7.865 -13.622 -0.114) 15.730 11.018 ( -4.636 -8.030 -0.292) 9.277 11.100 ( -1.920 -3.325 -0.521) 3.875 12.141 ( 6.508 11.272 -1.609) 13.115 14.403 ( -2.799 -4.848 -0.474) 5.618 15.324 ( 2.209 3.825 -0.397) 4.435 15.637 ( 9.791 16.959 1.697) 19.656 16.462 ( -1.425 -2.468 -4.068) 4.967 17.404 ( 8.067 13.972 2.424) 16.314 18.121 ( -2.712 -4.698 1.500) 5.628 18.161 ( -6.440 -11.154 -5.185) 13.885 19.424 ( -0.063 -0.109 -9.267) 9.268 19.971 ( -1.272 -2.204 -1.269) 2.843 20.858 ( -0.140 -0.243 1.503) 1.529 21.044 ( -1.879 -3.255 3.618) 5.217 21.327 ( 1.036 1.795 8.561) 8.809 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -0.180 3.116 -1.355) 3.402 0.997 ( 2.869 -1.338 -5.739) 6.554 1.266 ( -0.466 1.080 2.538) 2.797 1.528 ( -1.726 -3.515 -1.698) 4.268 1.856 ( 6.682 10.084 2.417) 12.335 3.017 ( 1.648 19.661 2.136) 19.845 3.566 ( 15.568 23.352 0.834) 28.078 5.291 ( 10.333 12.027 -1.095) 15.894 5.372 ( -8.920 -7.366 1.553) 11.672 6.220 ( 19.048 15.486 1.916) 24.623 7.184 ( 0.254 -5.524 1.208) 5.660 7.564 ( 6.301 7.015 0.798) 9.463 8.921 ( -3.009 -1.278 -0.272) 3.281 9.122 ( -12.531 -22.751 0.519) 25.979 9.393 ( -4.406 -5.979 -0.260) 7.432 10.649 ( -28.752 7.610 -1.008) 29.759 11.214 ( 18.288 -18.535 -1.037) 26.059 12.339 ( 3.564 11.049 -2.874) 11.960 14.325 ( 0.399 -7.228 -0.409) 7.251 15.333 ( -7.172 10.184 -0.106) 12.456 16.008 ( 15.778 9.313 1.356) 18.371 16.455 ( 3.160 -1.494 -4.818) 5.952 17.624 ( 3.657 3.288 4.645) 6.765 17.990 ( -4.941 -4.528 0.207) 6.705 18.031 ( -1.000 1.245 -8.174) 8.329 19.357 ( -9.840 3.119 -7.939) 13.023 19.954 ( 5.632 -8.545 -3.034) 10.674 20.852 ( -0.524 -0.038 2.425) 2.481 20.991 ( -0.714 -2.990 3.951) 5.006 21.355 ( -0.192 2.465 10.714) 10.995 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -0.420 1.949 -1.406) 2.440 1.033 ( 3.008 -2.196 -4.647) 5.955 1.262 ( -1.153 1.335 1.750) 2.485 1.466 ( -0.883 -3.692 -1.585) 4.114 1.997 ( 2.388 4.060 2.973) 5.570 3.246 ( -4.787 28.334 1.450) 28.772 4.048 ( 15.707 19.884 1.236) 25.370 5.058 ( -17.261 -6.269 1.419) 18.419 5.477 ( 2.939 3.281 -0.193) 4.409 6.780 ( 28.124 9.091 1.419) 29.591 7.150 ( 4.733 -7.973 2.004) 9.486 7.684 ( 1.218 -0.938 1.113) 1.897 8.710 ( -7.848 -19.073 0.794) 20.639 8.799 ( -5.878 -8.324 -0.176) 10.192 9.406 ( 0.552 14.533 -0.841) 14.568 10.236 ( -27.534 7.658 -1.602) 28.624 11.319 ( 15.980 -19.968 -1.222) 25.605 12.471 ( -0.018 9.415 -3.855) 10.174 14.273 ( 2.510 -8.260 -0.540) 8.650 15.308 ( -8.380 12.362 0.152) 14.936 16.295 ( 8.852 4.372 -0.133) 9.873 16.535 ( 7.786 -2.831 -4.328) 9.347 17.599 ( 0.271 -5.795 1.776) 6.067 17.823 ( -5.681 -8.497 2.393) 10.498 18.206 ( 4.011 18.113 -9.362) 20.780 19.175 ( -14.035 4.007 -4.930) 15.406 19.980 ( 8.765 -12.173 -5.138) 15.855 20.840 ( -0.955 0.470 3.259) 3.428 20.962 ( 0.522 -2.546 3.755) 4.567 21.370 ( -1.095 2.852 12.120) 12.499 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -0.697 1.207 -1.185) 1.829 1.049 ( 1.817 -3.147 -4.448) 5.744 1.258 ( -1.054 1.825 1.179) 2.415 1.438 ( 1.468 -2.543 -1.317) 3.218 2.035 ( -0.767 1.328 3.189) 3.539 3.352 ( -15.633 27.077 1.102) 31.285 4.384 ( -1.710 2.961 2.141) 4.034 4.774 ( -4.675 8.097 0.732) 9.378 5.514 ( -0.492 0.853 0.119) 0.992 7.065 ( 5.973 -10.345 1.101) 11.996 7.292 ( 6.723 -11.644 1.893) 13.578 7.569 ( 2.031 -3.518 2.042) 4.547 8.566 ( 4.995 -8.652 0.537) 10.005 8.668 ( 1.946 -3.370 0.018) 3.891 9.555 ( -11.415 19.771 -1.037) 22.853 9.972 ( -7.692 13.323 -1.962) 15.509 11.358 ( 12.589 -21.806 -1.245) 25.210 12.518 ( -4.110 7.118 -4.219) 9.239 14.253 ( 4.497 -7.789 -0.639) 9.016 15.297 ( -7.774 13.465 0.269) 15.550 16.390 ( 0.309 -0.536 -1.265) 1.408 16.601 ( 3.957 -6.854 -3.900) 8.824 17.595 ( 2.738 -4.743 0.886) 5.548 17.696 ( 2.158 -3.738 2.582) 5.029 18.362 ( -7.923 13.724 -9.942) 18.708 19.047 ( -4.999 8.658 -2.862) 10.399 19.997 ( 8.006 -13.867 -5.857) 17.050 20.834 ( -0.602 1.042 3.575) 3.772 20.955 ( 1.273 -2.206 3.637) 4.440 21.374 ( -1.645 2.849 12.621) 13.043 ======================= Grid point 41 (17/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.659 1.142 -1.082) 1.706 0.981 ( -0.013 -0.022 -5.653) 5.653 1.281 ( 0.354 0.613 1.894) 2.022 1.454 ( -2.135 -3.698 -1.988) 4.710 1.997 ( 2.665 4.616 3.353) 6.297 3.448 ( 12.956 22.441 2.206) 26.007 4.016 ( 12.027 20.831 0.802) 24.067 5.189 ( -6.017 -10.422 1.601) 12.141 5.464 ( 3.023 5.237 -0.426) 6.062 6.561 ( 10.776 18.664 2.118) 21.655 7.062 ( -3.362 -5.823 2.004) 7.017 7.666 ( 0.779 1.349 1.227) 1.983 8.679 ( -11.276 -19.531 0.805) 22.567 8.814 ( -5.192 -8.993 -0.184) 10.386 9.473 ( 7.495 12.982 -0.924) 15.018 10.731 ( -4.690 -8.123 -0.920) 9.425 10.867 ( -4.632 -8.023 -2.196) 9.521 12.518 ( 4.086 7.077 -4.323) 9.245 14.210 ( -2.635 -4.564 -0.628) 5.307 15.462 ( 2.068 3.582 0.249) 4.144 16.221 ( 6.354 11.006 0.318) 12.713 16.451 ( 0.652 1.129 -5.696) 5.843 17.566 ( -2.967 -5.138 1.578) 6.140 17.830 ( -5.415 -9.378 2.843) 11.196 18.263 ( 9.369 16.227 -9.981) 21.230 19.379 ( -1.241 -2.150 -8.683) 9.031 19.783 ( -4.213 -7.297 -2.826) 8.888 20.853 ( 0.097 0.167 3.575) 3.580 20.943 ( -1.082 -1.874 4.893) 5.350 21.394 ( 0.877 1.520 13.177) 13.294 ======================= Grid point 42 (18/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -0.817 1.192 -1.924) 2.407 0.992 ( 1.647 -1.802 -4.229) 4.882 1.293 ( -0.490 1.854 0.596) 2.008 1.395 ( -0.185 -3.371 -1.516) 3.701 2.052 ( 0.492 1.703 3.858) 4.246 3.806 ( -2.539 26.766 1.926) 26.955 4.338 ( 8.522 6.269 1.927) 10.753 4.981 ( -9.588 -0.555 0.604) 9.624 5.524 ( 0.634 1.472 0.209) 1.616 6.869 ( 7.662 -1.563 1.443) 7.952 7.050 ( 10.409 2.054 2.783) 10.968 7.535 ( -7.185 -14.152 2.136) 16.015 8.467 ( 0.161 -3.959 0.478) 3.991 8.635 ( -3.994 -7.976 0.073) 8.921 9.813 ( 7.561 24.401 -1.273) 25.577 10.351 ( -25.662 3.577 -1.804) 25.972 10.891 ( 15.430 -23.009 -1.980) 27.774 12.613 ( 0.007 4.885 -5.167) 7.111 14.148 ( 0.652 -4.400 -0.847) 4.528 15.500 ( -3.049 6.794 0.672) 7.477 16.381 ( 2.487 4.135 -2.144) 5.280 16.488 ( 3.257 -1.948 -5.342) 6.553 17.513 ( 1.705 -2.199 1.239) 3.046 17.654 ( -3.641 -8.129 2.932) 9.378 18.552 ( 3.190 15.392 -12.114) 19.845 19.269 ( -10.714 5.719 -4.792) 13.056 19.705 ( 7.274 -15.026 -4.604) 17.317 20.856 ( -0.539 1.106 4.501) 4.666 20.918 ( 0.418 -2.005 4.984) 5.389 21.414 ( -0.328 1.580 14.390) 14.480 ======================= Grid point 54 (19/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -0.475 -0.823 -3.027) 3.173 0.965 ( 0.475 0.823 -3.027) 3.173 1.336 ( -1.290 -2.233 -0.709) 2.675 1.336 ( 1.290 2.233 -0.709) 2.675 2.069 ( -0.000 -0.000 4.146) 4.146 4.235 ( -7.633 -13.221 2.394) 15.452 4.235 ( 7.633 13.221 2.394) 15.452 5.002 ( -0.000 -0.000 -0.398) 0.398 5.538 ( -0.000 -0.000 0.401) 0.401 6.822 ( -0.000 -0.000 1.799) 1.799 7.229 ( -7.042 -12.197 2.640) 14.329 7.229 ( 7.042 12.197 2.640) 14.329 8.499 ( -2.664 -4.615 0.269) 5.335 8.499 ( 2.664 4.615 0.269) 5.335 10.277 ( -8.903 -15.421 -1.051) 17.838 10.277 ( 8.903 15.421 -1.051) 17.838 10.555 ( -0.000 -0.000 -3.393) 3.393 12.661 ( -0.000 -0.000 -5.648) 5.648 14.104 ( -0.000 -0.000 -0.981) 0.981 15.568 ( -0.000 -0.000 1.017) 1.017 16.448 ( -1.267 -2.195 -4.574) 5.229 16.448 ( 1.267 2.195 -4.574) 5.229 17.529 ( -1.951 -3.380 2.381) 4.571 17.529 ( 1.951 3.380 2.381) 4.571 18.725 ( -0.000 -0.000 -14.976) 14.976 19.431 ( -5.778 -10.007 -3.639) 12.115 19.431 ( 5.778 10.007 -3.639) 12.115 20.883 ( -0.782 -1.355 5.168) 5.400 20.883 ( 0.782 1.355 5.168) 5.400 21.430 ( -0.000 -0.000 15.099) 15.099 ======================= Grid point 157 (20/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 0.000 0.000 10.041) 10.041 0.231 ( 0.000 -0.000 10.041) 10.041 0.891 ( -0.000 0.000 46.894) 46.894 1.018 ( 0.000 0.000 4.785) 4.785 1.018 ( 0.000 0.000 4.785) 4.785 2.190 ( 0.000 -0.000 -2.301) 2.301 2.190 ( 0.000 -0.000 -2.301) 2.301 3.991 ( 0.000 0.000 -11.416) 11.416 5.700 ( 0.000 0.000 -0.885) 0.885 5.764 ( -0.000 0.000 0.102) 0.102 7.119 ( 0.000 0.000 -0.193) 0.193 7.119 ( 0.000 -0.000 -0.193) 0.193 9.537 ( 0.000 -0.000 1.529) 1.529 10.006 ( 0.000 0.000 0.188) 0.188 10.006 ( -0.000 -0.000 0.188) 0.188 10.387 ( 0.000 -0.000 0.116) 0.116 11.569 ( 0.000 0.000 -0.262) 0.262 11.569 ( 0.000 0.000 -0.262) 0.262 14.759 ( 0.000 -0.000 -0.110) 0.110 14.759 ( 0.000 0.000 -0.110) 0.110 14.949 ( 0.000 0.000 1.968) 1.968 14.949 ( -0.000 0.000 1.968) 1.968 16.790 ( 0.000 0.000 2.520) 2.520 16.790 ( 0.000 0.000 2.520) 2.520 18.180 ( -0.000 0.000 -0.003) 0.003 19.973 ( -0.000 -0.000 0.007) 0.007 20.859 ( 0.000 -0.000 -0.293) 0.293 21.217 ( 0.000 0.000 -1.074) 1.074 21.217 ( 0.000 -0.000 -1.074) 1.074 21.619 ( 0.000 -0.000 -0.076) 0.076 ======================= Grid point 158 (21/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 22.789 4.186 1.505) 23.219 0.756 ( 11.368 7.244 20.803) 24.789 0.906 ( 3.621 6.981 4.916) 9.275 1.029 ( 4.354 -2.156 5.222) 7.133 1.183 ( 13.475 10.854 18.692) 25.471 2.233 ( 1.862 6.760 -1.975) 7.285 2.628 ( 32.917 14.953 -6.423) 36.721 3.449 ( -26.729 -14.238 11.280) 32.318 5.695 ( -0.085 -0.069 -2.105) 2.107 5.758 ( -0.674 -0.227 -0.004) 0.711 7.132 ( 0.986 1.665 -0.369) 1.969 7.165 ( 3.961 -0.260 0.955) 4.083 9.372 ( -7.287 -3.299 4.739) 9.298 9.987 ( -0.828 -2.178 0.241) 2.342 10.254 ( -5.909 -3.178 -3.938) 7.780 10.757 ( 21.057 14.420 -18.406) 31.466 11.514 ( -3.825 -1.247 -0.802) 4.102 11.604 ( 3.434 0.916 -0.052) 3.554 14.738 ( 4.515 -8.903 -0.643) 10.003 14.766 ( -4.434 8.398 1.185) 9.570 15.059 ( 8.988 5.443 0.491) 10.519 16.252 ( 70.429 40.478 -74.592) 110.284 16.742 ( -2.714 -3.741 2.435) 5.224 16.863 ( 7.349 5.198 -0.765) 9.034 18.191 ( 0.676 0.583 0.038) 0.894 19.982 ( 0.717 0.298 0.196) 0.800 20.756 ( -32.607 -26.732 17.060) 45.485 20.868 ( -2.447 -1.673 1.933) 3.538 21.203 ( -2.585 1.441 -1.010) 3.127 21.403 ( -6.035 2.178 14.542) 15.894 ======================= Grid point 159 (22/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 1.403 -1.656 13.344) 13.519 0.906 ( 10.973 -0.196 -0.533) 10.987 1.057 ( 6.302 3.899 4.195) 8.515 1.170 ( 8.116 8.181 5.733) 12.871 1.512 ( 9.972 5.708 6.609) 13.256 2.395 ( 7.975 8.329 -0.327) 11.536 3.020 ( -11.817 -5.853 4.824) 14.042 3.500 ( 43.869 24.222 -0.253) 50.112 5.703 ( 0.532 0.517 -3.857) 3.927 5.727 ( -2.176 -0.798 -0.413) 2.354 7.193 ( 3.339 3.292 -0.335) 4.701 7.229 ( 3.607 0.012 2.031) 4.139 9.199 ( -8.649 -4.179 3.031) 10.072 9.938 ( -2.097 -2.601 0.348) 3.359 10.040 ( -12.340 -7.003 -1.583) 14.276 10.899 ( -8.289 -3.570 -4.541) 10.103 11.533 ( 6.051 4.948 -2.706) 8.272 11.694 ( 5.359 1.606 0.624) 5.629 14.730 ( 3.290 -6.555 -0.595) 7.359 14.780 ( -2.686 6.588 1.869) 7.356 15.337 ( 14.670 8.907 -0.580) 17.172 16.636 ( -3.273 -4.801 2.495) 6.323 16.960 ( 8.641 7.871 -4.321) 12.461 17.526 ( 34.425 16.972 -58.531) 69.993 18.201 ( -0.473 0.346 0.086) 0.593 19.889 ( -22.657 -18.568 16.595) 33.667 20.048 ( -3.776 -5.208 3.981) 7.565 20.860 ( -0.430 0.435 -0.086) 0.618 21.161 ( -3.503 0.755 -1.066) 3.739 21.378 ( -2.618 4.238 11.073) 12.142 ======================= Grid point 160 (23/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 2.333 -0.634 4.774) 5.352 1.004 ( 5.098 -3.109 -1.556) 6.171 1.190 ( 3.215 3.495 1.653) 5.028 1.413 ( 8.915 7.662 1.395) 11.838 1.652 ( 4.968 2.039 7.667) 9.361 2.569 ( 1.640 3.205 -0.192) 3.606 2.972 ( 8.953 6.517 -0.131) 11.075 4.512 ( 43.168 23.849 3.798) 49.464 5.612 ( -7.886 -3.518 -0.361) 8.643 5.787 ( 6.581 4.428 -5.540) 9.676 7.269 ( 2.109 1.164 2.228) 3.282 7.332 ( 6.945 4.520 -0.363) 8.294 9.013 ( -7.759 -4.083 1.987) 8.991 9.713 ( -16.124 -9.372 -0.899) 18.672 9.863 ( -3.763 -2.822 0.424) 4.723 10.549 ( -20.903 -11.793 -0.977) 24.020 11.746 ( 9.002 8.261 -1.533) 12.314 11.808 ( 7.009 -0.149 1.882) 7.259 14.723 ( 1.406 -2.967 -0.196) 3.289 14.790 ( -1.758 2.487 1.205) 3.276 15.709 ( 16.833 10.686 -0.622) 19.949 16.563 ( 0.365 -3.423 2.872) 4.483 17.194 ( 9.728 8.305 -4.856) 13.681 17.984 ( 9.620 2.184 -22.191) 24.285 18.176 ( -2.234 -0.456 -0.892) 2.449 19.334 ( -16.263 -16.137 0.720) 22.922 20.064 ( 2.733 -0.260 -2.153) 3.489 20.856 ( -0.785 0.763 -0.149) 1.105 21.104 ( -3.765 0.342 -1.176) 3.959 21.378 ( -2.793 4.787 9.524) 11.019 ======================= Grid point 161 (24/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 2.895 0.169 2.171) 3.622 1.048 ( 3.287 -2.397 -2.123) 4.588 1.240 ( 0.390 1.981 1.554) 2.548 1.522 ( 0.365 -0.434 -3.849) 3.890 1.816 ( 8.253 5.921 7.483) 12.616 2.584 ( 0.252 1.994 -0.933) 2.216 3.350 ( 20.420 12.700 -0.160) 24.048 5.248 ( 18.788 9.611 3.267) 21.355 5.369 ( -14.491 -6.900 -0.012) 16.050 6.159 ( 28.146 17.413 -4.581) 33.412 7.315 ( 1.732 1.809 2.160) 3.307 7.529 ( 9.533 6.048 -0.481) 11.300 8.875 ( -4.144 -2.541 1.096) 4.983 9.324 ( -17.618 -10.047 -0.659) 20.292 9.754 ( -5.828 -2.437 0.530) 6.339 10.007 ( -25.483 -16.264 -0.268) 30.231 11.916 ( 1.738 7.380 3.008) 8.157 11.969 ( 12.306 -1.648 -0.597) 12.430 14.720 ( 0.860 -1.585 0.176) 1.812 14.764 ( -2.742 0.240 0.404) 2.782 16.080 ( 13.867 8.990 -0.424) 16.531 16.607 ( 6.976 0.405 3.248) 7.706 17.440 ( 8.618 8.499 -9.945) 15.666 17.979 ( -3.215 -6.491 2.152) 7.557 18.094 ( -6.068 -4.245 0.722) 7.441 19.035 ( -6.039 -8.002 -11.776) 15.465 20.114 ( 3.519 -0.816 -5.786) 6.821 20.846 ( -1.387 0.907 0.017) 1.658 21.047 ( -3.095 0.415 -1.364) 3.407 21.376 ( -3.303 5.398 8.412) 10.526 ======================= Grid point 162 (25/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 2.169 0.327 2.384) 3.240 1.067 ( 1.559 -2.167 -3.649) 4.521 1.262 ( 0.508 1.259 3.238) 3.511 1.492 ( -1.285 -1.844 -3.106) 3.834 1.967 ( 3.235 3.765 2.364) 5.498 2.633 ( 2.092 2.233 -0.302) 3.075 3.861 ( 22.977 14.313 -0.140) 27.070 4.977 ( -20.222 -10.600 -0.299) 22.834 5.458 ( 3.741 1.995 0.680) 4.294 6.942 ( 34.982 20.885 -1.197) 40.760 7.360 ( 0.973 2.218 2.163) 3.247 7.729 ( 5.342 3.674 -0.331) 6.492 8.823 ( -0.558 -0.748 0.162) 0.948 8.962 ( -12.304 -6.835 -0.683) 14.091 9.399 ( -26.745 -13.264 -0.321) 29.856 9.635 ( -3.214 -5.205 0.951) 6.190 11.999 ( 1.025 4.286 4.414) 6.237 12.124 ( 7.754 -2.380 -0.735) 8.145 14.714 ( 3.057 -9.454 -0.034) 9.936 14.720 ( -4.856 8.107 0.432) 9.460 16.323 ( 7.063 4.015 -1.002) 8.187 16.788 ( 9.759 3.481 5.092) 11.545 17.613 ( 2.145 6.162 -12.375) 13.990 17.873 ( 1.408 -9.679 1.569) 9.906 17.909 ( -8.438 -3.224 -0.192) 9.035 18.913 ( -2.463 -3.971 -4.398) 6.417 20.161 ( 3.308 -1.831 -9.245) 9.988 20.827 ( -1.768 1.031 0.259) 2.064 21.012 ( -1.801 0.941 -1.509) 2.531 21.373 ( -3.618 5.971 7.688) 10.385 ======================= Grid point 163 (26/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.244 -0.422 2.980) 3.020 1.067 ( 1.199 -2.078 -4.686) 5.264 1.276 ( -0.205 0.355 4.382) 4.401 1.468 ( 0.429 -0.743 -3.212) 3.325 2.010 ( -0.923 1.599 0.795) 2.011 2.666 ( -0.285 0.493 -0.133) 0.585 4.288 ( -0.638 1.105 0.538) 1.385 4.592 ( -0.323 0.560 -1.011) 1.200 5.494 ( -0.012 0.020 0.085) 0.088 7.378 ( -0.149 0.259 2.112) 2.133 7.562 ( -0.682 1.182 -0.260) 1.389 7.644 ( -0.637 1.103 0.115) 1.279 8.819 ( -0.165 0.285 -0.364) 0.490 8.899 ( -0.515 0.892 -1.705) 1.992 8.968 ( 0.640 -1.108 0.331) 1.321 9.576 ( 0.857 -1.485 1.201) 2.094 12.029 ( -1.512 2.618 4.909) 5.766 12.179 ( 2.994 -5.186 -0.777) 6.038 14.690 ( 1.361 -2.357 -0.163) 2.727 14.720 ( -1.213 2.101 0.526) 2.482 16.404 ( 0.241 -0.417 -1.606) 1.677 16.907 ( 0.506 -0.877 7.163) 7.234 17.688 ( -0.336 0.582 -3.519) 3.583 17.727 ( -0.228 0.394 -8.564) 8.576 17.890 ( 2.670 -4.624 -5.370) 7.572 18.869 ( 0.854 -1.479 2.019) 2.645 20.182 ( 1.771 -3.067 -10.629) 11.203 20.815 ( -0.939 1.627 0.361) 1.913 21.002 ( -0.833 1.443 -1.531) 2.263 21.371 ( -3.616 6.262 7.437) 10.373 ======================= Grid point 171 (27/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 5.761 9.978 -3.594) 12.069 0.789 ( 0.030 0.052 21.899) 21.899 1.031 ( 3.075 5.327 3.473) 7.064 1.130 ( 6.272 10.863 2.390) 12.769 1.451 ( 7.134 12.357 8.844) 16.787 2.403 ( 6.162 10.672 0.982) 12.363 3.073 ( -1.522 -2.636 8.942) 9.446 3.245 ( 15.987 27.690 -4.034) 32.227 5.700 ( 0.507 0.877 -3.537) 3.679 5.744 ( -0.893 -1.547 0.008) 1.787 7.176 ( 1.743 3.018 -0.011) 3.485 7.197 ( 1.784 3.090 1.309) 3.801 9.261 ( -4.335 -7.509 3.655) 9.409 9.918 ( -2.707 -4.689 -0.153) 5.417 10.115 ( -6.118 -10.597 -1.800) 12.368 11.026 ( 4.885 8.461 -8.366) 12.862 11.385 ( -4.998 -8.657 0.192) 9.998 11.716 ( 4.876 8.445 -0.958) 9.798 14.591 ( -2.752 -4.766 0.771) 5.557 15.032 ( 7.496 12.984 -0.037) 14.993 15.126 ( 3.167 5.485 -0.013) 6.333 16.639 ( -3.523 -6.103 1.777) 7.267 16.930 ( 6.964 12.062 -6.103) 15.206 17.275 ( 23.027 39.885 -65.176) 79.806 18.205 ( 0.293 0.508 0.287) 0.653 19.992 ( 0.296 0.513 0.336) 0.681 20.062 ( -20.773 -35.979 21.871) 46.950 20.866 ( 0.124 0.214 0.168) 0.299 21.193 ( -1.080 -1.871 0.287) 2.179 21.440 ( 0.839 1.454 12.085) 12.201 ======================= Grid point 172 (28/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -0.055 2.032 6.777) 7.075 0.884 ( 5.069 -1.559 -2.506) 5.866 1.180 ( 3.918 7.029 2.125) 8.323 1.354 ( 7.682 9.598 2.818) 12.612 1.614 ( 3.635 4.626 7.022) 9.161 2.653 ( 3.485 17.615 1.580) 18.026 2.917 ( 0.710 -3.168 1.561) 3.602 4.106 ( 34.964 35.230 1.871) 49.670 5.682 ( -4.046 -3.166 0.065) 5.138 5.746 ( 3.063 3.306 -4.780) 6.569 7.250 ( 1.452 1.681 2.181) 3.113 7.270 ( 5.019 4.622 -0.175) 6.825 9.097 ( -6.596 -5.704 2.566) 9.090 9.794 ( -4.258 -11.283 -0.131) 12.060 9.861 ( -9.146 -11.353 -0.799) 14.601 10.920 ( -23.001 4.930 -1.572) 23.576 11.380 ( 16.671 -14.155 -0.777) 21.884 11.896 ( 3.674 12.509 -0.189) 13.039 14.531 ( 2.485 -8.083 0.822) 8.496 15.089 ( -10.388 17.040 0.050) 19.957 15.456 ( 21.337 5.089 -0.231) 21.937 16.525 ( -2.024 -5.924 1.379) 6.410 17.152 ( 7.398 11.446 -1.554) 13.717 17.859 ( 12.492 13.646 -38.326) 42.557 18.197 ( -1.200 -1.065 0.513) 1.685 19.448 ( -16.857 -21.023 4.255) 27.280 20.005 ( 1.803 -1.727 -0.091) 2.498 20.870 ( -0.110 0.581 0.327) 0.676 21.144 ( -2.174 -1.996 0.717) 3.037 21.464 ( -1.083 3.920 10.858) 11.595 ======================= Grid point 173 (29/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 1.241 2.185 1.220) 2.793 0.951 ( 4.950 -2.098 -2.365) 5.874 1.263 ( 0.205 3.329 1.565) 3.684 1.498 ( 1.929 0.214 -4.642) 5.032 1.761 ( 6.908 9.108 9.989) 15.181 2.728 ( -5.955 12.413 0.270) 13.770 3.185 ( 16.436 16.046 0.628) 22.978 4.972 ( 28.935 20.972 3.373) 35.895 5.523 ( -10.057 -5.395 0.480) 11.423 5.932 ( 14.365 10.817 -5.070) 18.683 7.282 ( 1.921 -0.638 2.545) 3.252 7.435 ( 7.933 6.079 -0.271) 9.998 8.948 ( -5.835 -2.029 1.482) 6.353 9.484 ( -14.196 -13.775 -0.505) 19.787 9.652 ( -2.673 -16.491 0.309) 16.709 10.500 ( -29.912 4.674 -0.611) 30.281 11.541 ( 17.862 -14.896 0.371) 23.261 12.076 ( 2.136 13.510 0.110) 13.678 14.501 ( 4.399 -10.544 0.526) 11.437 15.068 ( -10.659 15.488 0.049) 18.802 15.874 ( 19.510 7.088 0.134) 20.758 16.481 ( 3.595 -4.538 1.018) 5.878 17.409 ( 8.199 12.922 -4.978) 16.093 17.974 ( -2.592 -4.141 -7.087) 8.608 18.138 ( -3.540 -3.694 0.485) 5.139 19.100 ( -8.600 -6.342 -14.373) 17.910 20.020 ( 3.409 -4.187 -2.598) 5.992 20.872 ( -0.575 0.869 0.642) 1.224 21.086 ( -2.324 -1.628 0.785) 2.945 21.481 ( -2.158 5.128 9.944) 11.394 ======================= Grid point 174 (30/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 1.944 1.700 0.931) 2.744 1.003 ( 3.307 -2.037 -2.622) 4.686 1.276 ( -0.712 1.473 1.990) 2.576 1.481 ( -0.575 -3.164 -3.912) 5.064 1.951 ( 4.497 6.663 4.642) 9.282 2.788 ( -5.382 18.670 0.444) 19.435 3.667 ( 19.030 19.225 0.445) 27.055 5.216 ( -16.956 -7.249 0.392) 18.444 5.399 ( 7.386 5.175 1.441) 9.133 6.520 ( 34.078 17.387 -1.934) 38.306 7.311 ( 3.625 -2.903 2.701) 5.372 7.639 ( 8.386 4.843 -0.208) 9.686 8.860 ( -4.139 -0.125 0.285) 4.151 9.099 ( -13.562 -13.719 -0.274) 19.293 9.410 ( -5.721 -17.166 0.680) 18.107 10.048 ( -29.005 8.506 -0.687) 30.234 11.679 ( 15.969 -16.203 1.619) 22.807 12.223 ( -0.123 12.352 -0.159) 12.354 14.469 ( 5.045 -12.092 0.091) 13.103 15.037 ( -10.536 15.207 0.334) 18.504 16.210 ( 11.688 4.794 -0.215) 12.634 16.577 ( 12.056 -3.388 1.604) 12.626 17.665 ( 5.633 13.525 -11.348) 18.532 17.805 ( -5.541 -9.977 2.203) 11.624 17.998 ( -6.841 -5.547 0.741) 8.838 18.970 ( -5.483 0.831 -11.702) 12.950 20.040 ( 5.086 -6.573 -6.707) 10.680 20.866 ( -1.328 1.149 1.057) 2.049 21.040 ( -1.548 -0.807 0.649) 1.863 21.492 ( -2.914 5.830 9.291) 11.349 ======================= Grid point 175 (31/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.998 1.039 2.343) 2.750 1.021 ( 1.602 -2.426 -4.049) 4.985 1.279 ( -0.085 0.521 3.106) 3.150 1.444 ( 0.173 -2.760 -3.553) 4.502 2.037 ( 0.447 3.137 1.900) 3.694 2.869 ( -9.110 20.889 0.437) 22.794 4.182 ( 18.245 17.147 0.787) 25.050 4.797 ( -21.402 -6.857 0.138) 22.474 5.492 ( 1.209 1.542 0.265) 1.977 7.206 ( 22.898 2.471 0.434) 23.035 7.383 ( 12.766 1.973 2.294) 13.119 7.714 ( -4.052 -5.410 0.377) 6.769 8.748 ( -1.803 -6.659 -0.376) 6.909 8.833 ( -2.730 -12.981 -0.591) 13.278 9.201 ( -10.748 8.271 0.174) 13.564 9.741 ( -15.400 8.808 -0.386) 17.745 11.758 ( 12.766 -17.908 2.458) 22.130 12.306 ( -3.357 10.201 -0.466) 10.749 14.442 ( 6.095 -12.237 -0.247) 13.674 15.015 ( -9.733 15.660 0.662) 18.450 16.366 ( 4.145 0.647 -1.616) 4.496 16.748 ( 10.905 -7.205 4.009) 13.671 17.671 ( -0.359 -3.903 -1.590) 4.230 17.801 ( -4.701 1.242 -7.216) 8.701 17.871 ( -0.474 4.088 -7.822) 8.838 18.903 ( -3.976 2.677 -1.327) 4.973 20.059 ( 5.463 -8.285 -9.753) 13.914 20.854 ( -1.500 1.699 1.365) 2.646 21.019 ( -0.507 -0.065 0.517) 0.727 21.497 ( -3.398 6.136 8.950) 11.371 ======================= Grid point 184 (32/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 1.778 3.079 2.866) 4.567 0.865 ( 0.286 0.495 -4.529) 4.564 1.282 ( 1.727 2.990 1.790) 3.889 1.478 ( 0.959 1.662 -5.037) 5.390 1.749 ( 5.774 10.000 10.755) 15.780 2.891 ( 2.668 4.621 0.394) 5.350 3.102 ( 13.513 23.405 1.709) 27.080 4.801 ( 19.047 32.990 2.716) 38.190 5.585 ( -3.994 -6.917 0.656) 8.014 5.867 ( 5.884 10.192 -4.824) 12.719 7.259 ( -0.544 -0.943 2.672) 2.885 7.395 ( 4.629 8.018 -0.218) 9.261 8.995 ( -2.472 -4.281 1.669) 5.218 9.524 ( -9.671 -16.751 0.385) 19.346 9.602 ( -7.793 -13.498 -0.613) 15.599 11.019 ( -4.801 -8.316 0.422) 9.612 11.079 ( -1.937 -3.355 -1.444) 4.134 12.125 ( 6.107 10.578 -0.033) 12.214 14.407 ( -2.866 -4.964 0.791) 5.786 15.314 ( 2.377 4.117 -0.629) 4.796 15.660 ( 9.902 17.151 0.634) 19.814 16.427 ( -2.048 -3.547 0.503) 4.126 17.402 ( 7.860 13.614 -2.944) 15.994 17.979 ( -1.199 -2.076 -12.131) 12.366 18.148 ( -2.335 -4.044 1.156) 4.810 19.152 ( -4.848 -8.398 -16.640) 19.259 19.961 ( -1.608 -2.785 0.267) 3.227 20.882 ( 0.304 0.527 0.869) 1.061 21.098 ( -1.454 -2.518 1.722) 3.379 21.528 ( 1.508 2.613 10.330) 10.761 ======================= Grid point 185 (33/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 0.370 1.969 -1.980) 2.817 0.931 ( 3.473 0.241 -0.055) 3.481 1.306 ( -0.748 1.093 1.751) 2.195 1.459 ( -0.844 -3.230 -4.779) 5.830 1.944 ( 4.828 8.084 5.896) 11.110 3.050 ( 1.339 20.189 1.068) 20.262 3.587 ( 15.305 23.401 1.259) 27.990 5.294 ( 10.244 11.548 1.473) 15.507 5.400 ( -8.986 -7.065 1.212) 11.495 6.214 ( 19.797 17.162 -2.619) 26.331 7.224 ( 0.481 -5.069 2.820) 5.820 7.570 ( 6.331 7.277 -0.158) 9.647 8.923 ( -3.530 -2.011 0.449) 4.088 9.134 ( -12.480 -22.103 0.643) 25.391 9.389 ( -4.153 -6.228 -0.127) 7.486 10.634 ( -29.350 7.479 -0.527) 30.292 11.203 ( 18.996 -19.258 -0.002) 27.050 12.307 ( 3.261 9.966 -0.342) 10.491 14.324 ( 0.186 -7.583 0.235) 7.588 15.334 ( -6.674 10.702 0.266) 12.615 16.028 ( 15.154 9.149 0.526) 17.710 16.403 ( 3.478 -2.948 -0.413) 4.578 17.655 ( 5.969 8.047 -2.914) 10.434 17.850 ( -4.781 -3.536 -5.861) 8.350 18.036 ( -4.742 -6.574 1.555) 8.254 19.074 ( -3.191 2.361 -19.475) 19.875 19.903 ( 1.126 -7.481 -1.543) 7.721 20.890 ( -0.195 0.978 1.430) 1.743 21.051 ( -1.340 -1.785 2.105) 3.068 21.569 ( -0.292 3.759 9.856) 10.553 ======================= Grid point 186 (34/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 1.454 1.523 -0.026) 2.106 0.971 ( 1.730 -1.173 -0.803) 2.239 1.295 ( -1.061 0.518 1.660) 2.037 1.413 ( -0.242 -3.530 -3.725) 5.138 2.055 ( 1.555 3.931 2.683) 5.007 3.273 ( -5.556 28.715 1.203) 29.272 4.072 ( 15.991 20.440 1.177) 25.979 5.083 ( -17.771 -5.995 1.080) 18.786 5.480 ( 3.030 3.333 0.534) 4.536 6.792 ( 28.100 9.914 -0.207) 29.798 7.198 ( 4.919 -7.732 2.715) 9.558 7.699 ( 1.669 -0.009 0.388) 1.714 8.722 ( -8.271 -18.872 0.417) 20.609 8.792 ( -5.909 -8.601 -0.425) 10.443 9.398 ( 0.463 13.832 -0.004) 13.840 10.210 ( -27.843 7.401 -0.913) 28.825 11.313 ( 16.769 -20.875 0.668) 26.784 12.426 ( 0.041 8.325 -0.705) 8.355 14.264 ( 2.381 -8.678 -0.344) 9.006 15.322 ( -8.312 13.216 1.194) 15.658 16.285 ( 7.122 3.059 -0.929) 7.807 16.491 ( 10.057 -4.744 -0.168) 11.121 17.616 ( -0.905 -7.483 0.569) 7.559 17.864 ( -5.987 -6.878 1.283) 9.209 17.966 ( 2.239 14.222 -15.427) 21.102 19.037 ( -5.883 5.449 -8.286) 11.531 19.863 ( 5.004 -11.120 -5.618) 13.426 20.893 ( -0.955 1.602 1.951) 2.699 21.021 ( -0.510 -1.121 2.081) 2.418 21.593 ( -1.569 4.305 9.546) 10.588 ======================= Grid point 187 (35/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -0.399 0.690 2.565) 2.686 0.974 ( 1.228 -2.126 -2.940) 3.830 1.288 ( -0.313 0.542 1.844) 1.947 1.392 ( 1.422 -2.463 -3.395) 4.429 2.086 ( -1.053 1.823 1.806) 2.774 3.373 ( -15.965 27.652 1.002) 31.946 4.424 ( -1.970 3.411 1.791) 4.327 4.786 ( -4.878 8.449 0.514) 9.769 5.518 ( -0.607 1.052 0.368) 1.269 7.095 ( 5.805 -10.054 1.836) 11.754 7.322 ( 6.497 -11.253 1.065) 13.037 7.605 ( 1.724 -2.986 1.466) 3.746 8.569 ( 5.035 -8.721 -0.226) 10.072 8.662 ( 1.913 -3.314 -0.546) 3.865 9.543 ( -11.366 19.687 -0.178) 22.733 9.942 ( -7.442 12.889 -1.101) 14.924 11.355 ( 13.233 -22.920 0.934) 26.482 12.468 ( -3.598 6.231 -0.850) 7.245 14.241 ( 4.659 -8.069 -0.580) 9.336 15.316 ( -8.212 14.223 1.573) 16.498 16.356 ( 0.783 -1.356 -2.153) 2.662 16.565 ( 5.603 -9.704 0.360) 11.211 17.592 ( 2.188 -3.790 -1.116) 4.516 17.745 ( 1.818 -3.149 2.399) 4.356 18.069 ( -6.146 10.645 -19.505) 23.055 19.006 ( -4.313 7.470 -1.138) 8.700 19.852 ( 7.009 -12.139 -7.783) 16.033 20.892 ( -1.183 2.050 2.187) 3.223 21.011 ( 0.387 -0.670 1.999) 2.144 21.601 ( -2.440 4.226 9.439) 10.626 ======================= Grid point 194 (36/112) ======================= q-point: (-0.08 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -0.389 0.674 17.526) 17.543 0.910 ( -8.141 14.101 -0.528) 16.291 1.016 ( -6.049 10.477 1.871) 12.242 1.081 ( -0.939 1.627 7.904) 8.124 1.440 ( -8.340 14.446 9.427) 19.160 2.315 ( -6.020 10.426 -2.657) 12.329 3.088 ( 9.518 -16.485 5.835) 19.909 3.246 ( -23.099 40.009 -0.490) 46.201 5.699 ( -0.390 0.676 -3.588) 3.672 5.735 ( 1.237 -2.143 -0.322) 2.495 7.156 ( -1.575 2.728 -0.772) 3.243 7.237 ( -1.702 2.947 2.501) 4.223 9.243 ( 4.495 -7.785 3.069) 9.499 9.945 ( 2.589 -4.484 0.869) 5.250 10.113 ( 6.060 -10.497 -1.896) 12.268 10.993 ( -5.107 8.845 -9.625) 14.033 11.374 ( 4.981 -8.627 -0.224) 9.964 11.730 ( -4.977 8.621 -0.095) 9.955 14.620 ( 2.814 -4.875 1.947) 5.956 14.999 ( -7.076 12.257 -1.400) 14.222 15.131 ( -3.412 5.910 0.011) 6.824 16.690 ( 2.445 -4.235 3.913) 6.263 16.870 ( -6.744 11.680 -10.665) 17.195 17.334 ( -23.596 40.870 -61.362) 77.411 18.195 ( 0.078 -0.136 -0.090) 0.181 19.998 ( -0.567 0.982 0.585) 1.276 20.223 ( 18.529 -32.092 26.223) 45.397 20.855 ( 0.283 -0.490 -0.237) 0.613 21.131 ( 1.969 -3.410 -2.129) 4.477 21.333 ( 0.733 -1.270 10.124) 10.230 ======================= Grid point 198 (37/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 0.759 1.314 -2.514) 2.936 0.950 ( 0.606 1.050 2.099) 2.424 1.312 ( -0.189 -0.327 1.369) 1.420 1.394 ( -1.740 -3.013 -4.044) 5.335 2.061 ( 2.292 3.970 2.965) 5.460 3.486 ( 12.955 22.439 1.550) 25.957 4.039 ( 12.165 21.070 1.446) 24.373 5.220 ( -6.085 -10.540 1.529) 12.267 5.465 ( 3.196 5.535 0.569) 6.416 6.578 ( 11.181 19.366 -0.422) 22.366 7.109 ( -3.226 -5.588 2.656) 6.978 7.681 ( 1.222 2.116 0.317) 2.464 8.695 ( -11.435 -19.805 0.761) 22.882 8.808 ( -5.221 -9.042 -0.401) 10.449 9.462 ( 7.209 12.486 -0.205) 14.419 10.722 ( -4.780 -8.279 0.090) 9.560 10.835 ( -4.877 -8.447 -0.968) 9.801 12.467 ( 3.611 6.254 -0.852) 7.271 14.200 ( -2.879 -4.987 -0.350) 5.769 15.481 ( 2.647 4.585 1.588) 5.528 16.221 ( 5.302 9.183 -0.377) 10.611 16.375 ( 0.153 0.265 -1.905) 1.929 17.583 ( -3.770 -6.530 0.774) 7.579 17.880 ( -5.172 -8.958 2.188) 10.572 18.021 ( 7.439 12.886 -15.397) 21.411 19.137 ( 1.747 3.026 -14.077) 14.505 19.743 ( -4.684 -8.113 -1.136) 9.437 20.910 ( 0.596 1.033 2.086) 2.403 21.019 ( -0.865 -1.498 2.704) 3.210 21.628 ( 1.296 2.245 9.723) 10.063 ======================= Grid point 199 (38/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 1.370 0.845 -0.443) 1.669 0.955 ( -0.389 -0.565 1.518) 1.666 1.302 ( -0.658 0.372 0.424) 0.866 1.352 ( 0.186 -2.516 -2.895) 3.840 2.110 ( 0.314 1.735 1.829) 2.540 3.841 ( -3.105 27.164 1.478) 27.381 4.374 ( 9.425 6.922 1.718) 11.819 5.002 ( -10.230 -1.247 1.422) 10.404 5.531 ( 0.720 1.783 0.576) 2.007 6.898 ( 8.383 -0.480 1.376) 8.508 7.095 ( 9.408 1.419 1.715) 9.668 7.570 ( -6.564 -13.376 1.356) 14.961 8.471 ( -0.194 -4.441 -0.083) 4.446 8.630 ( -3.930 -7.826 -0.531) 8.773 9.796 ( 7.802 24.282 -0.397) 25.508 10.324 ( -26.558 3.740 -0.867) 26.834 10.867 ( 16.147 -23.993 -0.344) 28.922 12.550 ( 0.028 4.252 -1.143) 4.403 14.132 ( 0.605 -4.686 -0.750) 4.784 15.534 ( -3.140 7.808 2.656) 8.824 16.334 ( 1.421 1.967 -2.534) 3.509 16.410 ( 4.291 -3.231 -2.522) 5.934 17.529 ( 1.722 -1.133 0.392) 2.098 17.707 ( -3.723 -8.102 2.373) 9.227 18.223 ( 1.081 10.396 -21.065) 23.516 19.173 ( -4.136 8.311 -4.419) 10.281 19.619 ( 3.431 -13.139 -3.619) 14.053 20.928 ( -0.409 1.851 2.580) 3.201 20.995 ( 0.008 -1.463 2.780) 3.141 21.658 ( -0.427 2.236 9.645) 9.910 ======================= Grid point 205 (39/112) ======================= q-point: (-0.17 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.241 2.688 6.389) 6.936 1.064 ( 0.174 4.621 0.503) 4.652 1.140 ( -3.693 3.602 2.745) 5.843 1.271 ( -10.977 8.779 3.333) 14.446 1.636 ( -3.553 5.674 7.465) 10.027 2.593 ( -5.605 17.146 -0.902) 18.062 2.877 ( -1.246 -5.161 -0.636) 5.347 4.134 ( -34.395 36.324 3.490) 50.146 5.660 ( 4.119 -4.323 -0.788) 6.023 5.735 ( -2.739 2.200 -5.240) 6.309 7.244 ( -4.042 4.149 -0.375) 5.804 7.275 ( -1.494 1.002 2.232) 2.867 9.082 ( 5.968 -5.876 1.964) 8.602 9.812 ( 5.877 -11.573 0.433) 12.987 9.864 ( 8.298 -11.028 -0.560) 13.813 10.910 ( 22.224 5.673 -2.044) 23.028 11.374 ( -17.182 -13.502 -1.177) 21.884 11.918 ( -4.002 13.588 0.911) 14.195 14.552 ( -1.977 -8.307 1.690) 8.704 15.077 ( 10.263 18.092 -0.496) 20.806 15.435 ( -21.400 3.404 -1.094) 21.697 16.607 ( 2.587 -2.477 4.681) 5.894 17.091 ( -8.274 9.561 -5.470) 13.777 17.935 ( -11.992 17.188 -34.217) 40.125 18.174 ( 1.108 -2.338 -0.446) 2.625 19.642 ( 21.230 -12.953 10.155) 26.863 20.032 ( -2.758 -1.202 0.562) 3.061 20.845 ( 0.169 -0.894 -0.738) 1.171 21.069 ( 0.491 -5.181 -2.373) 5.720 21.318 ( -0.343 -1.918 7.609) 7.854 ======================= Grid point 211 (40/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -0.297 -0.514 1.006) 1.168 0.945 ( 0.297 0.514 1.006) 1.168 1.316 ( -0.574 -0.995 -1.343) 1.767 1.316 ( 0.574 0.995 -1.343) 1.767 2.127 ( -0.000 -0.000 1.596) 1.596 4.276 ( -7.736 -13.400 1.707) 15.567 4.276 ( 7.736 13.400 1.707) 15.567 5.013 ( -0.000 -0.000 1.538) 1.538 5.549 ( -0.000 -0.000 0.729) 0.729 6.859 ( -0.000 -0.000 1.977) 1.977 7.270 ( -7.049 -12.209 1.468) 14.174 7.270 ( 7.049 12.209 1.468) 14.174 8.498 ( -2.581 -4.471 -0.427) 5.180 8.498 ( 2.581 4.471 -0.427) 5.180 10.265 ( -8.934 -15.475 -0.151) 17.869 10.265 ( 8.934 15.475 -0.151) 17.869 10.503 ( -0.000 -0.000 -1.791) 1.791 12.592 ( -0.000 -0.000 -1.290) 1.290 14.085 ( -0.000 -0.000 -0.902) 0.902 15.613 ( -0.000 -0.000 3.459) 3.459 16.366 ( -0.761 -1.319 -3.629) 3.936 16.366 ( 0.761 1.319 -3.629) 3.936 17.571 ( -2.543 -4.405 1.731) 5.373 17.571 ( 2.543 4.405 1.731) 5.373 18.332 ( -0.000 -0.000 -23.980) 23.980 19.369 ( -5.841 -10.117 -2.454) 11.937 19.369 ( 5.841 10.117 -2.454) 11.937 20.964 ( -0.878 -1.520 2.895) 3.385 20.964 ( 0.878 1.520 2.895) 3.385 21.680 ( -0.000 -0.000 9.675) 9.675 ======================= Grid point 218 (41/112) ======================= q-point: (-0.25 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -0.208 3.494 3.041) 4.637 1.089 ( 0.297 2.384 1.339) 2.750 1.205 ( -1.903 0.445 -0.104) 1.957 1.492 ( -4.915 3.116 -3.826) 6.964 1.747 ( -5.175 6.232 9.256) 12.300 2.676 ( 4.611 10.755 -2.003) 11.872 3.158 ( -17.556 15.460 -0.305) 23.395 5.004 ( -28.240 22.450 5.058) 36.429 5.492 ( 9.656 -6.893 -0.812) 11.892 5.901 ( -14.528 8.713 -6.546) 18.161 7.271 ( -1.183 -1.926 2.071) 3.065 7.419 ( -8.430 5.465 -0.885) 10.085 8.945 ( 5.205 -1.673 1.334) 5.628 9.483 ( 14.507 -14.094 -0.514) 20.232 9.656 ( 3.325 -16.770 0.447) 17.103 10.510 ( 29.265 5.903 -0.225) 29.855 11.548 ( -17.663 -13.737 0.391) 22.380 12.121 ( -2.424 15.789 2.027) 16.102 14.512 ( -3.978 -10.555 0.994) 11.324 15.065 ( 10.623 15.999 -0.103) 19.205 15.844 ( -20.225 5.708 -1.025) 21.040 16.579 ( -1.656 -0.499 4.995) 5.286 17.333 ( -8.595 9.157 -8.619) 15.232 18.065 ( 4.083 -1.171 -1.216) 4.419 18.148 ( 0.962 0.329 -1.638) 1.928 19.264 ( 15.648 -0.320 -8.096) 17.622 20.074 ( -4.007 -1.945 -2.034) 4.897 20.831 ( 0.166 -1.333 -0.953) 1.647 21.014 ( -0.089 -5.195 -2.551) 5.788 21.302 ( -0.586 -2.807 5.852) 6.517 ======================= Grid point 219 (42/112) ======================= q-point: (-0.17 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -1.474 2.554 2.954) 4.174 1.101 ( -0.268 0.465 5.263) 5.291 1.191 ( -0.956 1.656 -2.322) 3.008 1.459 ( -4.183 7.246 -4.233) 9.377 1.737 ( -3.400 5.889 9.710) 11.855 2.819 ( -2.245 3.888 -2.653) 5.214 3.061 ( -14.233 24.651 0.145) 28.465 4.848 ( -19.506 33.785 5.109) 39.345 5.543 ( 4.483 -7.765 -0.955) 9.017 5.823 ( -4.699 8.139 -6.898) 11.657 7.250 ( 1.541 -2.669 2.238) 3.809 7.370 ( -4.591 7.952 -1.139) 9.253 8.987 ( 2.016 -3.491 1.302) 4.236 9.529 ( 10.324 -17.882 0.559) 20.656 9.606 ( 7.718 -13.367 -0.424) 15.441 11.028 ( 4.344 -7.523 0.739) 8.719 11.094 ( 1.062 -1.839 -1.055) 2.371 12.179 ( -7.277 12.604 2.170) 14.715 14.422 ( 3.024 -5.239 1.394) 6.208 15.326 ( -2.314 4.009 -0.187) 4.633 15.605 ( -9.788 16.953 -1.467) 19.631 16.561 ( 0.914 -1.582 5.764) 6.046 17.308 ( -6.620 11.466 -8.003) 15.471 18.099 ( 3.040 -5.265 -0.681) 6.118 18.150 ( -2.748 4.760 -5.405) 7.709 19.434 ( 4.465 -7.734 -7.512) 11.670 20.002 ( 0.893 -1.547 1.818) 2.549 20.827 ( 0.534 -0.925 -1.446) 1.798 20.979 ( 2.219 -3.843 -2.921) 5.313 21.287 ( 0.804 -1.392 4.172) 4.471 ======================= Grid point 231 (43/112) ======================= q-point: (-0.33 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -0.440 2.964 2.736) 4.058 1.102 ( 0.488 1.459 -0.891) 1.778 1.234 ( -1.600 -0.112 1.730) 2.359 1.511 ( 1.103 -1.609 -2.844) 3.448 1.904 ( -5.067 3.896 3.023) 7.070 2.753 ( 3.684 17.848 -0.921) 18.248 3.643 ( -19.299 18.207 -0.413) 26.535 5.187 ( 16.717 -8.848 -0.679) 18.926 5.409 ( -6.687 5.463 1.863) 8.833 6.491 ( -35.530 16.174 -3.092) 39.160 7.278 ( -3.567 -4.784 1.367) 6.122 7.624 ( -8.751 4.070 -0.751) 9.680 8.869 ( 4.112 0.202 0.591) 4.159 9.088 ( 13.484 -14.865 -0.642) 20.080 9.405 ( 6.342 -15.790 0.483) 17.023 10.082 ( 28.428 9.594 0.600) 30.009 11.689 ( -14.993 -14.678 1.660) 21.047 12.295 ( 0.409 15.288 2.893) 15.564 14.478 ( -4.910 -11.744 0.431) 12.736 15.036 ( 10.600 15.266 0.302) 18.587 16.194 ( -13.568 4.858 -0.775) 14.432 16.662 ( -8.212 -0.170 4.966) 9.598 17.526 ( -5.466 3.778 -10.802) 12.682 17.945 ( 5.102 -5.871 -0.148) 7.780 18.082 ( 7.152 5.391 6.483) 11.057 19.068 ( 10.883 4.377 -8.768) 14.645 20.126 ( -4.539 -2.776 -5.734) 7.823 20.812 ( 0.348 -1.650 -0.907) 1.915 20.974 ( -0.827 -4.246 -2.759) 5.131 21.284 ( -1.055 -3.497 4.493) 5.790 ======================= Grid point 232 (44/112) ======================= q-point: (-0.25 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -0.413 3.019 2.692) 4.066 1.106 ( -0.374 -0.284 4.505) 4.530 1.216 ( -0.830 0.862 -2.040) 2.365 1.507 ( 0.481 -1.385 -3.287) 3.600 1.872 ( -4.112 5.609 3.506) 7.788 2.981 ( -2.572 19.891 -1.451) 20.109 3.560 ( -15.159 23.722 0.275) 28.153 5.328 ( -1.033 3.765 1.957) 4.367 5.354 ( 1.168 -0.624 0.680) 1.488 6.148 ( -20.769 16.172 -5.467) 26.885 7.184 ( 0.299 -6.541 1.166) 6.651 7.545 ( -6.435 6.798 -1.129) 9.428 8.931 ( 3.191 -1.620 0.706) 3.648 9.117 ( 13.032 -22.982 0.013) 26.420 9.397 ( 3.943 -5.478 0.243) 6.754 10.666 ( 28.515 8.294 0.704) 29.705 11.235 ( -18.848 -17.879 1.030) 25.999 12.402 ( -4.068 12.636 3.473) 13.721 14.337 ( -0.141 -7.345 0.745) 7.384 15.338 ( 7.174 10.630 0.419) 12.831 15.984 ( -16.443 9.457 -1.122) 19.002 16.561 ( -2.594 -0.760 5.728) 6.334 17.491 ( -3.856 5.012 -9.338) 11.278 17.964 ( 5.040 -7.711 -0.951) 9.260 18.198 ( 0.075 5.468 7.967) 9.663 19.312 ( 9.176 4.083 -12.947) 16.386 19.984 ( -3.928 -6.894 0.348) 7.942 20.808 ( 0.622 -0.988 -1.850) 2.188 20.920 ( 0.111 -4.035 -3.145) 5.117 21.260 ( 0.602 -1.680 1.356) 2.242 ======================= Grid point 244 (45/112) ======================= q-point: (-0.42 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 0.118 1.818 3.213) 3.693 1.102 ( 0.840 1.278 -2.786) 3.178 1.259 ( -1.265 -0.319 3.918) 4.129 1.472 ( 0.713 -1.646 -2.421) 3.013 1.979 ( -1.759 0.335 -0.242) 1.807 2.849 ( 8.225 20.185 -0.326) 21.799 4.149 ( -18.461 15.315 -0.459) 23.991 4.770 ( 20.291 -7.646 -0.888) 21.702 5.492 ( -0.990 1.361 0.221) 1.698 7.202 ( -24.814 1.746 0.082) 24.876 7.323 ( -12.820 0.121 0.140) 12.821 7.689 ( 4.283 -7.234 -0.537) 8.424 8.743 ( 1.538 -7.643 -0.587) 7.818 8.820 ( 3.178 -12.959 -0.916) 13.374 9.218 ( 10.273 10.305 0.828) 14.574 9.785 ( 16.051 10.028 1.229) 18.966 11.765 ( -11.617 -16.117 2.328) 20.003 12.395 ( 4.532 13.186 3.389) 14.349 14.453 ( -5.953 -11.761 0.171) 13.183 15.013 ( 9.772 15.563 0.573) 18.386 16.380 ( -4.370 1.837 -0.926) 4.830 16.802 ( -8.125 -4.109 5.438) 10.605 17.611 ( -4.938 -0.648 -5.430) 7.368 17.775 ( 5.920 -7.211 -1.513) 9.452 18.079 ( 6.656 14.832 -4.273) 16.809 18.963 ( 6.484 4.951 0.620) 8.182 20.164 ( -3.525 -3.849 -8.191) 9.712 20.793 ( -0.038 -1.328 -0.841) 1.572 20.958 ( -1.543 -3.409 -2.851) 4.704 21.272 ( -1.752 -3.709 3.735) 5.548 ======================= Grid point 245 (46/112) ======================= q-point: (-0.33 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.372 2.494 3.413) 4.243 1.109 ( -0.553 -0.682 2.306) 2.467 1.241 ( -0.903 1.118 0.228) 1.455 1.464 ( 1.124 -2.973 -1.779) 3.642 1.959 ( -1.874 1.905 -0.933) 2.830 3.226 ( 4.027 28.127 -0.515) 28.418 4.032 ( -14.956 19.718 -0.315) 24.750 5.037 ( 17.062 -6.002 -0.689) 18.100 5.486 ( -2.093 2.703 0.699) 3.489 6.746 ( -30.037 9.445 -2.048) 31.553 7.133 ( -4.202 -9.137 0.193) 10.059 7.663 ( -1.248 -1.513 -0.952) 2.180 8.697 ( 8.086 -19.147 -0.536) 20.791 8.798 ( 6.208 -8.656 -0.217) 10.654 9.425 ( -0.795 15.080 1.040) 15.136 10.262 ( 27.296 8.092 1.072) 28.490 11.351 ( -16.118 -19.544 1.905) 25.404 12.555 ( 0.077 11.004 4.499) 11.888 14.282 ( -2.380 -8.154 0.305) 8.500 15.317 ( 8.394 12.661 1.046) 15.227 16.291 ( -9.785 5.322 -0.502) 11.150 16.630 ( -6.605 -2.344 4.965) 8.589 17.535 ( -1.822 -2.411 -5.116) 5.942 17.787 ( 5.452 -9.148 -1.213) 10.718 18.307 ( 0.531 15.765 1.065) 15.809 19.182 ( 11.604 6.524 -4.563) 14.073 19.997 ( -6.984 -10.050 -3.169) 12.642 20.787 ( 0.613 -0.763 -1.962) 2.192 20.893 ( -1.331 -3.726 -3.239) 5.113 21.237 ( 0.154 -1.521 -0.638) 1.657 ======================= Grid point 246 (47/112) ======================= q-point: (-0.25 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -1.062 1.839 3.200) 3.840 1.092 ( 0.463 -0.802 5.378) 5.457 1.242 ( -1.025 1.775 -1.953) 2.832 1.458 ( 1.810 -3.134 -1.569) 3.945 1.953 ( -1.534 2.656 -1.163) 3.280 3.415 ( -13.014 22.542 -1.005) 26.048 4.012 ( -11.793 20.427 0.403) 23.590 5.168 ( 5.644 -9.775 -0.440) 11.296 5.479 ( -2.304 3.990 1.136) 4.745 6.508 ( -11.434 19.804 -3.190) 23.089 7.043 ( 3.916 -6.782 0.074) 7.831 7.642 ( -0.592 1.025 -1.167) 1.662 8.668 ( 11.403 -19.751 -0.266) 22.808 8.814 ( 5.456 -9.450 -0.190) 10.914 9.492 ( -7.844 13.586 0.989) 15.718 10.752 ( 4.657 -8.065 1.193) 9.389 10.906 ( 4.184 -7.247 1.624) 8.524 12.610 ( -4.790 8.297 4.843) 10.735 14.220 ( 2.639 -4.571 0.397) 5.293 15.473 ( -2.158 3.737 1.368) 4.527 16.211 ( -7.161 12.403 -0.662) 14.338 16.561 ( -0.457 0.791 5.232) 5.312 17.507 ( 1.195 -2.070 -4.850) 5.407 17.788 ( 5.606 -9.709 -1.334) 11.290 18.388 ( -7.436 12.879 3.015) 15.174 19.370 ( -0.242 0.419 -10.089) 10.100 19.835 ( 4.018 -6.959 2.342) 8.369 20.792 ( 0.365 -0.632 -2.493) 2.598 20.859 ( 1.267 -2.195 -3.448) 4.279 21.233 ( 0.628 -1.087 -2.284) 2.606 ======================= Grid point 256 (48/112) ======================= q-point: (-0.42 0.58 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 1.049 1.816 3.813) 4.352 1.110 ( -0.415 -0.719 1.280) 1.525 1.258 ( 0.341 0.591 1.564) 1.706 1.435 ( -1.149 -1.990 -1.675) 2.843 1.983 ( 0.068 0.118 -2.048) 2.052 3.337 ( 15.386 26.650 -0.349) 30.774 4.354 ( 1.391 2.409 -0.851) 2.909 4.762 ( 5.097 8.828 -0.412) 10.202 5.513 ( 0.457 0.792 0.090) 0.919 7.058 ( -6.342 -10.984 0.391) 12.690 7.261 ( -7.087 -12.276 -1.234) 14.228 7.538 ( -2.364 -4.095 -1.077) 4.849 8.552 ( -4.840 -8.382 -0.829) 9.714 8.662 ( -2.020 -3.499 -0.541) 4.077 9.576 ( 11.493 19.907 1.078) 23.012 10.005 ( 7.834 13.568 1.333) 15.724 11.393 ( -12.443 -21.553 2.184) 24.982 12.609 ( 4.867 8.429 4.901) 10.898 14.261 ( -4.399 -7.620 0.172) 8.800 15.307 ( 7.891 13.668 1.287) 15.835 16.401 ( 0.261 0.452 -0.179) 0.551 16.688 ( -3.677 -6.368 4.594) 8.671 17.558 ( -2.565 -4.444 -2.886) 5.887 17.657 ( -2.310 -4.001 -1.419) 4.832 18.401 ( 9.111 15.782 -6.050) 19.201 19.099 ( 5.173 8.959 2.383) 10.616 20.010 ( -6.606 -11.442 -4.625) 13.998 20.778 ( -0.128 -0.221 -1.980) 1.997 20.887 ( -1.986 -3.440 -3.261) 5.139 21.228 ( -0.627 -1.086 -1.372) 1.859 ======================= Grid point 258 (49/112) ======================= q-point: (-0.33 0.58 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 0.564 1.976 4.171) 4.650 1.081 ( -0.782 -1.867 4.700) 5.117 1.279 ( -0.291 2.573 -0.898) 2.740 1.401 ( 0.530 -3.325 -1.037) 3.523 1.985 ( -0.405 0.785 -2.894) 3.026 3.778 ( 1.861 26.212 -0.871) 26.292 4.311 ( -7.195 5.280 -0.717) 8.953 4.983 ( 9.092 1.322 0.718) 9.216 5.523 ( -0.414 1.160 0.155) 1.241 6.850 ( -8.783 -1.014 -0.517) 8.856 7.005 ( -10.184 1.092 -1.719) 10.386 7.501 ( 7.593 -14.840 -1.276) 16.719 8.455 ( -0.213 -3.873 -0.680) 3.938 8.628 ( 4.127 -8.222 -0.596) 9.219 9.838 ( -7.423 24.477 1.198) 25.606 10.383 ( 25.147 3.568 1.392) 25.437 10.931 ( -15.213 -22.479 1.999) 27.216 12.722 ( 0.001 5.817 5.708) 8.150 14.159 ( -0.622 -4.287 0.231) 4.338 15.513 ( 3.060 6.855 1.927) 7.750 16.407 ( -3.242 6.164 0.476) 6.981 16.583 ( -2.567 -2.591 3.997) 5.411 17.480 ( -1.662 -1.978 -2.288) 3.451 17.610 ( 3.456 -8.195 -1.459) 9.013 18.627 ( -1.547 14.750 -5.140) 15.696 19.313 ( 8.990 7.019 -0.431) 11.414 19.753 ( -6.347 -14.020 0.108) 15.390 20.782 ( 0.514 0.209 -2.829) 2.883 20.832 ( -0.750 -2.466 -3.522) 4.365 21.218 ( 0.152 -0.522 -4.333) 4.367 ======================= Grid point 271 (50/112) ======================= q-point: (-0.33 -0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -0.934 -1.617 4.875) 5.220 1.044 ( 0.934 1.617 4.875) 5.220 1.336 ( -1.584 -2.744 -0.874) 3.287 1.336 ( 1.584 2.744 -0.874) 3.287 1.992 ( 0.000 0.000 -3.459) 3.459 4.198 ( -7.568 -13.108 -1.242) 15.187 4.198 ( 7.568 13.108 -1.242) 15.187 5.026 ( 0.000 0.000 2.024) 2.024 5.534 ( 0.000 0.000 0.028) 0.028 6.800 ( 0.000 0.000 -0.337) 0.337 7.184 ( -7.222 -12.509 -1.813) 14.557 7.184 ( 7.222 12.509 -1.813) 14.557 8.489 ( -2.715 -4.703 -0.743) 5.481 8.489 ( 2.715 4.703 -0.743) 5.481 10.299 ( -8.888 -15.394 1.130) 17.812 10.299 ( 8.888 15.394 1.130) 17.812 10.614 ( 0.000 0.000 2.473) 2.473 12.780 ( 0.000 0.000 6.171) 6.171 14.116 ( 0.000 0.000 0.222) 0.222 15.580 ( 0.000 0.000 2.292) 2.292 16.516 ( -2.258 -3.911 2.218) 5.032 16.516 ( 2.258 3.911 2.218) 5.032 17.490 ( -1.714 -2.969 -1.601) 3.783 17.490 ( 1.714 2.969 -1.601) 3.783 18.793 ( 0.000 0.000 -9.045) 9.045 19.489 ( -5.784 -10.019 2.139) 11.765 19.489 ( 5.784 10.019 2.139) 11.765 20.796 ( -0.617 -1.069 -3.394) 3.611 20.796 ( 0.617 1.069 -3.394) 3.611 21.213 ( 0.000 0.000 -5.620) 5.620 ======================= Grid point 314 (51/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 0.000 -0.000 3.643) 3.643 0.357 ( 0.000 0.000 3.643) 3.643 1.144 ( 0.000 -0.000 7.803) 7.803 1.144 ( 0.000 0.000 7.803) 7.803 1.743 ( 0.000 -0.000 43.732) 43.732 2.132 ( 0.000 0.000 -3.560) 3.560 2.132 ( 0.000 0.000 -3.560) 3.560 3.676 ( 0.000 0.000 -22.096) 22.096 5.681 ( 0.000 0.000 -1.002) 1.002 5.766 ( 0.000 -0.000 0.127) 0.127 7.115 ( 0.000 0.000 -0.240) 0.240 7.115 ( 0.000 0.000 -0.240) 0.240 9.571 ( 0.000 0.000 1.875) 1.875 10.010 ( 0.000 -0.000 0.229) 0.229 10.010 ( -0.000 0.000 0.229) 0.229 10.389 ( 0.000 0.000 0.138) 0.138 11.563 ( 0.000 -0.000 -0.327) 0.327 11.563 ( 0.000 0.000 -0.327) 0.327 14.756 ( 0.000 -0.000 -0.125) 0.125 14.756 ( 0.000 0.000 -0.125) 0.125 14.992 ( 0.000 0.000 2.317) 2.317 14.992 ( 0.000 -0.000 2.317) 2.317 16.848 ( 0.000 0.000 3.324) 3.324 16.848 ( 0.000 -0.000 3.324) 3.324 18.180 ( 0.000 -0.000 -0.004) 0.004 19.973 ( 0.000 0.000 0.009) 0.009 20.853 ( 0.000 -0.000 -0.366) 0.366 21.193 ( -0.000 -0.000 -1.405) 1.405 21.193 ( 0.000 0.000 -1.405) 1.405 21.618 ( 0.000 0.000 -0.095) 0.095 ======================= Grid point 315 (52/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 18.220 1.753 0.527) 18.312 0.813 ( 17.396 16.486 -1.343) 24.004 1.105 ( 0.321 -0.567 8.309) 8.334 1.185 ( 1.672 -1.086 8.541) 8.771 1.742 ( 0.815 -0.471 35.120) 35.132 2.189 ( 2.343 9.474 -2.281) 10.023 2.556 ( 35.646 16.177 -2.122) 39.203 3.410 ( -18.706 -10.371 -12.585) 24.816 5.649 ( -2.121 -1.222 -2.447) 3.461 5.758 ( -0.870 -0.302 -0.006) 0.921 7.126 ( 0.717 1.854 -0.237) 2.002 7.176 ( 5.289 0.630 0.342) 5.337 9.460 ( -7.630 -3.608 4.222) 9.437 9.993 ( -0.524 -2.426 0.316) 2.502 10.175 ( -1.069 0.238 -3.608) 3.770 10.548 ( 17.311 11.750 -5.534) 21.642 11.504 ( -4.673 -1.634 -0.380) 4.965 11.603 ( 3.946 0.966 -0.089) 4.063 14.731 ( 2.074 -5.097 -0.043) 5.504 14.788 ( -0.792 5.449 1.042) 5.603 15.071 ( 7.045 4.646 0.742) 8.472 15.537 ( 41.672 23.529 -16.103) 50.492 16.801 ( -2.358 -4.242 3.439) 5.948 16.902 ( 3.694 4.236 2.663) 6.219 18.192 ( 0.727 0.664 0.048) 0.986 19.986 ( 1.087 0.482 0.221) 1.209 20.816 ( -12.988 -10.658 -0.166) 16.802 20.895 ( -11.547 -10.058 -0.979) 15.344 21.179 ( -3.029 2.131 -1.484) 3.990 21.592 ( -2.576 1.424 5.882) 6.577 ======================= Grid point 316 (53/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 8.358 -1.319 -1.190) 8.544 1.024 ( -0.434 3.440 4.836) 5.951 1.178 ( 2.017 -0.135 6.333) 6.647 1.245 ( 9.193 3.757 2.892) 10.343 1.779 ( 3.551 0.616 21.007) 21.314 2.389 ( 8.672 10.008 -0.277) 13.245 2.981 ( -13.409 -4.383 -9.485) 16.999 3.547 ( 47.240 24.264 4.768) 53.321 5.611 ( -0.963 -0.342 -5.273) 5.371 5.722 ( -2.950 -1.029 -0.240) 3.134 7.186 ( 3.444 3.521 -0.332) 4.936 7.267 ( 4.185 0.246 1.703) 4.525 9.268 ( -9.729 -4.649 3.831) 11.443 9.947 ( -1.823 -2.917 0.466) 3.471 10.010 ( -11.494 -6.313 -1.379) 13.186 10.809 ( -2.312 0.272 -4.348) 4.932 11.487 ( 5.200 4.566 -1.946) 7.189 11.708 ( 6.489 1.826 0.737) 6.781 14.722 ( 2.269 -4.418 -0.149) 4.969 14.819 ( -1.622 4.522 2.075) 5.233 15.323 ( 14.102 8.796 -0.827) 16.641 16.515 ( 34.637 20.432 -26.639) 48.237 16.714 ( -0.321 -3.355 1.895) 3.866 17.091 ( 14.718 8.109 -1.457) 16.867 18.203 ( -0.509 0.483 0.141) 0.716 20.000 ( -3.892 -3.561 1.774) 5.566 20.109 ( -26.981 -23.107 0.382) 35.526 20.859 ( -0.465 0.429 -0.202) 0.665 21.136 ( -3.979 1.519 -1.528) 4.525 21.566 ( -3.156 2.972 7.799) 8.923 ======================= Grid point 317 (54/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 1.862 -2.824 1.512) 3.705 1.024 ( 1.056 -2.028 3.726) 4.372 1.221 ( 1.448 2.193 0.964) 2.799 1.407 ( 4.890 2.622 -0.999) 5.638 1.866 ( 4.736 2.079 13.853) 14.787 2.544 ( -1.138 2.973 -3.052) 4.410 2.944 ( 10.901 7.993 -2.770) 13.798 4.619 ( 45.923 24.698 7.267) 52.647 5.594 ( -5.671 -1.717 -2.583) 6.463 5.661 ( 2.127 2.026 -6.228) 6.886 7.309 ( 4.330 3.675 1.163) 5.797 7.328 ( 4.596 2.099 0.657) 5.095 9.059 ( -8.777 -4.514 2.652) 10.219 9.695 ( -15.801 -9.224 -0.847) 18.316 9.873 ( -3.648 -2.910 0.545) 4.698 10.529 ( -19.727 -11.014 -1.013) 22.616 11.713 ( 10.176 8.270 -1.713) 13.224 11.850 ( 8.251 0.975 2.209) 8.597 14.721 ( 1.666 -2.702 0.043) 3.175 14.816 ( -2.531 1.895 1.412) 3.463 15.694 ( 16.979 11.054 -0.850) 20.278 16.626 ( 1.171 -4.362 3.439) 5.677 17.021 ( 8.747 9.504 -12.930) 18.277 17.646 ( 29.589 12.539 -10.734) 33.882 18.173 ( -3.143 -0.514 0.067) 3.186 19.304 ( -28.000 -24.298 -3.000) 37.194 20.042 ( 1.038 -0.792 -0.220) 1.324 20.855 ( -0.818 0.908 -0.062) 1.223 21.078 ( -4.255 1.205 -1.487) 4.666 21.540 ( -3.780 3.718 6.852) 8.664 ======================= Grid point 318 (55/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 2.715 -1.173 1.068) 3.144 1.028 ( 1.485 -2.200 0.569) 2.715 1.262 ( 1.218 2.046 0.226) 2.392 1.459 ( 0.610 -0.868 -2.394) 2.619 1.961 ( 2.857 2.837 7.353) 8.384 2.555 ( 1.080 3.202 -2.159) 4.010 3.343 ( 20.549 12.876 -0.535) 24.256 5.326 ( 5.750 1.251 3.502) 6.848 5.381 ( -6.247 -1.566 2.563) 6.932 6.044 ( 33.363 21.005 -7.209) 40.078 7.360 ( 1.535 1.949 2.337) 3.408 7.518 ( 9.509 6.161 -0.594) 11.346 8.900 ( -5.111 -3.086 1.395) 6.131 9.310 ( -17.553 -10.002 -0.703) 20.215 9.766 ( -5.754 -2.152 0.668) 6.180 10.001 ( -25.059 -16.415 -0.293) 29.958 11.939 ( 4.105 11.744 -0.837) 12.469 11.999 ( 11.729 -5.514 3.642) 13.462 14.725 ( 1.456 -1.989 0.343) 2.489 14.773 ( -3.650 0.404 0.485) 3.704 16.070 ( 13.711 9.187 -0.510) 16.512 16.674 ( 8.165 -0.440 3.398) 8.855 17.209 ( 4.835 7.012 -13.224) 15.730 18.034 ( 0.698 -1.674 3.148) 3.633 18.122 ( 1.278 -3.404 2.691) 4.524 18.766 ( -8.566 -10.023 -14.916) 19.908 20.038 ( 0.141 -2.086 -2.078) 2.948 20.847 ( -1.397 1.166 -0.022) 1.820 21.021 ( -3.602 1.367 -1.318) 4.072 21.512 ( -4.146 4.515 5.420) 8.183 ======================= Grid point 319 (56/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 3.264 -0.157 0.329) 3.284 1.021 ( -0.054 -1.960 -0.332) 1.989 1.309 ( 2.199 1.513 1.091) 2.883 1.432 ( -1.374 -2.167 -2.322) 3.461 2.010 ( 0.096 2.360 1.925) 3.047 2.626 ( 2.508 2.714 -0.386) 3.715 3.857 ( 23.126 14.603 -0.254) 27.352 4.970 ( -20.579 -10.536 -0.383) 23.123 5.476 ( 2.213 1.118 1.177) 2.745 6.917 ( 36.963 22.233 -1.367) 43.156 7.406 ( 0.902 2.626 2.430) 3.690 7.721 ( 5.624 3.927 -0.430) 6.873 8.826 ( -1.402 -1.295 0.171) 1.916 8.947 ( -12.633 -6.979 -0.859) 14.458 9.393 ( -26.846 -13.414 -0.287) 30.012 9.655 ( -2.743 -5.166 0.974) 5.929 12.074 ( -3.503 15.023 1.395) 15.489 12.128 ( 13.457 -13.237 2.823) 19.086 14.714 ( 0.391 -5.695 -0.031) 5.709 14.730 ( -2.264 4.239 0.572) 4.840 16.300 ( 6.139 3.389 -1.246) 7.122 16.894 ( 12.831 5.033 5.218) 14.738 17.335 ( 3.907 4.039 -15.893) 16.857 17.872 ( -13.320 -12.832 -0.716) 18.509 17.934 ( -4.338 -5.015 2.475) 7.078 18.821 ( 8.361 2.445 -4.642) 9.871 20.012 ( -0.003 -2.952 -5.747) 6.461 20.830 ( -1.804 1.368 0.028) 2.265 20.987 ( -2.294 1.910 -1.112) 3.185 21.491 ( -4.028 5.361 4.314) 7.973 ======================= Grid point 320 (57/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 0.272 -0.472 3.023) 3.072 0.990 ( 1.174 -2.033 -3.238) 4.000 1.351 ( 0.048 -0.084 3.373) 3.375 1.394 ( 0.570 -0.987 -4.059) 4.216 2.021 ( -1.112 1.925 0.292) 2.242 2.664 ( -0.356 0.617 -0.133) 0.724 4.299 ( -0.790 1.367 0.604) 1.691 4.569 ( -0.406 0.703 -1.233) 1.476 5.498 ( -0.036 0.062 0.325) 0.333 7.426 ( -0.111 0.193 2.634) 2.644 7.557 ( -0.951 1.647 -0.286) 1.923 7.647 ( -0.777 1.346 0.177) 1.564 8.811 ( -0.177 0.306 -0.446) 0.569 8.859 ( -0.513 0.889 -2.231) 2.456 8.975 ( 0.762 -1.320 0.369) 1.568 9.601 ( 0.960 -1.663 1.260) 2.297 12.119 ( -7.500 12.991 2.313) 15.177 12.179 ( 9.373 -16.235 2.400) 18.900 14.686 ( 1.240 -2.147 -0.205) 2.488 14.732 ( -1.064 1.842 0.675) 2.232 16.367 ( 0.382 -0.662 -2.090) 2.225 17.068 ( -1.211 2.098 8.688) 9.019 17.431 ( 4.240 -7.343 -18.633) 20.472 17.612 ( -0.507 0.878 -3.964) 4.092 17.867 ( 0.680 -1.178 1.041) 1.713 18.915 ( 1.016 -1.760 2.561) 3.270 19.995 ( 1.434 -2.483 -8.120) 8.611 20.820 ( -1.113 1.928 0.085) 2.227 20.978 ( -1.366 2.366 -1.031) 2.920 21.482 ( -3.455 5.984 3.904) 7.937 ======================= Grid point 328 (58/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 4.529 7.845 -0.607) 9.079 1.092 ( 1.498 2.594 4.801) 5.659 1.121 ( 2.173 3.764 5.727) 7.189 1.164 ( 3.367 5.831 5.260) 8.544 1.760 ( 1.494 2.588 23.266) 23.457 2.400 ( 7.033 12.182 -1.322) 14.129 3.086 ( -4.295 -7.440 -11.500) 14.355 3.228 ( 20.804 36.033 5.473) 41.966 5.620 ( -0.664 -1.151 -4.470) 4.663 5.741 ( -0.960 -1.663 -0.256) 1.937 7.169 ( 1.651 2.860 -0.632) 3.362 7.231 ( 2.404 4.165 1.985) 5.202 9.336 ( -4.872 -8.439 3.875) 10.487 9.923 ( -2.643 -4.577 0.644) 5.325 10.081 ( -5.396 -9.347 -1.567) 10.906 10.871 ( 8.408 14.563 -7.139) 18.269 11.386 ( -4.831 -8.367 -0.098) 9.662 11.706 ( 4.975 8.617 -0.079) 9.951 14.616 ( -2.502 -4.334 1.701) 5.285 15.025 ( 7.519 13.023 -0.717) 15.055 15.128 ( 2.622 4.542 0.198) 5.248 16.289 ( 25.990 45.017 -28.791) 59.421 16.695 ( -3.509 -6.077 3.908) 8.032 17.026 ( 5.244 9.083 1.178) 10.554 18.209 ( 0.386 0.669 0.057) 0.774 20.001 ( 0.515 0.891 0.619) 1.201 20.240 ( -21.673 -37.539 2.901) 43.443 20.865 ( 0.123 0.213 -0.402) 0.472 21.180 ( -0.856 -1.483 -1.557) 2.314 21.618 ( 0.457 0.791 6.273) 6.339 ======================= Grid point 329 (59/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 2.289 -0.428 -0.503) 2.383 1.011 ( -2.516 -3.865 10.374) 11.353 1.226 ( 2.436 5.234 2.291) 6.211 1.339 ( 5.676 4.094 -3.182) 7.687 1.839 ( 3.130 5.012 15.454) 16.545 2.665 ( 1.865 17.347 -0.740) 17.462 2.883 ( 1.085 -2.633 -5.748) 6.415 4.179 ( 37.340 36.801 5.670) 52.732 5.624 ( 1.026 2.194 -6.918) 7.330 5.682 ( -3.363 -3.157 -0.605) 4.652 7.260 ( 4.952 4.476 -0.819) 6.725 7.300 ( 1.633 2.154 2.678) 3.805 9.152 ( -7.333 -6.570 2.934) 10.274 9.796 ( -6.023 -11.115 0.226) 12.643 9.849 ( -7.042 -10.912 -0.366) 12.993 10.884 ( -20.415 6.810 -2.084) 21.622 11.364 ( 16.697 -13.244 -0.880) 21.330 11.900 ( 4.444 13.019 0.660) 13.773 14.556 ( 1.869 -7.670 1.628) 8.060 15.089 ( -9.712 15.863 -0.079) 18.600 15.444 ( 21.144 5.509 -1.021) 21.874 16.580 ( -2.192 -5.752 4.068) 7.378 16.991 ( 11.970 18.741 -17.413) 28.244 17.368 ( 20.961 21.326 -9.513) 31.379 18.203 ( -1.304 -0.848 0.025) 1.556 19.479 ( -24.522 -32.619 0.402) 40.810 20.015 ( 0.706 -0.875 0.935) 1.462 20.871 ( -0.067 0.720 -0.370) 0.812 21.136 ( -2.462 -1.211 -1.534) 3.143 21.623 ( -1.573 2.460 5.503) 6.230 ======================= Grid point 330 (60/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 2.107 -0.554 0.269) 2.195 0.979 ( 1.518 -1.569 4.911) 5.374 1.282 ( -0.324 3.173 -0.058) 3.190 1.419 ( 2.363 -1.187 -3.310) 4.237 1.950 ( 3.122 5.363 9.523) 11.366 2.704 ( -5.693 13.102 -2.983) 14.594 3.186 ( 16.055 17.384 -0.491) 23.669 5.079 ( 28.814 19.470 8.015) 35.687 5.525 ( -9.714 -4.817 -0.273) 10.847 5.792 ( 14.952 12.141 -9.553) 21.499 7.333 ( 1.675 -0.485 2.452) 3.008 7.424 ( 7.987 5.980 -0.837) 10.013 8.982 ( -6.665 -2.868 1.863) 7.491 9.473 ( -14.471 -13.105 -0.530) 19.531 9.661 ( -2.237 -16.669 0.542) 16.827 10.490 ( -29.581 5.051 -0.343) 30.011 11.550 ( 19.322 -14.491 0.444) 24.156 12.093 ( 2.485 13.667 1.675) 13.992 14.516 ( 3.742 -10.510 1.004) 11.201 15.069 ( -10.199 15.096 0.067) 18.218 15.867 ( 19.688 7.445 -0.889) 21.067 16.530 ( 3.386 -5.084 3.875) 7.234 17.243 ( 4.147 12.238 -11.766) 17.476 17.890 ( 14.389 9.203 -1.108) 17.117 18.142 ( -3.564 -2.918 -0.160) 4.609 18.852 ( -15.719 -18.189 -10.046) 26.055 20.002 ( 0.263 -3.447 0.395) 3.480 20.875 ( -0.536 1.093 -0.407) 1.284 21.080 ( -2.785 -0.695 -1.443) 3.213 21.616 ( -2.715 3.685 4.006) 6.083 ======================= Grid point 331 (61/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 3.046 0.602 0.098) 3.106 1.000 ( 1.178 -0.362 2.219) 2.538 1.299 ( 0.301 1.383 -0.145) 1.423 1.415 ( 0.151 -3.086 -2.282) 3.841 2.029 ( 0.973 3.366 3.151) 4.712 2.786 ( -5.136 19.918 -0.694) 20.581 3.668 ( 18.692 19.817 -0.290) 27.244 5.216 ( -17.122 -6.807 -0.392) 18.430 5.440 ( 4.728 3.143 2.721) 6.296 6.466 ( 37.482 19.726 -3.494) 42.500 7.359 ( 3.572 -2.957 2.055) 5.072 7.630 ( 8.582 4.993 -0.708) 9.954 8.870 ( -5.053 -1.201 0.628) 5.232 9.090 ( -13.956 -13.095 -0.601) 19.147 9.423 ( -5.593 -17.157 0.616) 18.057 10.043 ( -28.681 8.452 0.234) 29.901 11.714 ( 17.414 -16.448 1.735) 24.017 12.244 ( -0.150 12.416 2.303) 12.629 14.474 ( 4.651 -12.358 0.390) 13.210 15.044 ( -10.322 15.636 0.429) 18.741 16.201 ( 10.824 4.608 -0.703) 11.785 16.627 ( 13.874 -4.209 3.187) 14.845 17.404 ( 0.795 11.840 -14.404) 18.663 17.895 ( -6.807 -13.562 6.931) 16.682 18.004 ( -7.104 -5.001 -0.165) 8.689 18.743 ( 5.556 5.971 -10.882) 13.599 19.958 ( 0.379 -6.105 -1.961) 6.423 20.872 ( -1.269 1.430 -0.456) 1.966 21.035 ( -2.072 0.113 -1.283) 2.440 21.606 ( -3.245 4.659 2.574) 6.234 ======================= Grid point 332 (62/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 2.698 0.566 -0.667) 2.836 0.996 ( -1.091 -0.375 2.273) 2.549 1.328 ( 1.911 0.291 1.080) 2.215 1.378 ( -0.614 -3.036 -2.217) 3.810 2.057 ( -0.603 2.190 0.004) 2.272 2.873 ( -9.401 21.396 -0.048) 23.370 4.189 ( 18.646 17.913 -0.099) 25.857 4.792 ( -22.327 -6.716 -0.610) 23.323 5.500 ( 0.676 1.324 0.539) 1.582 7.213 ( 26.715 5.091 0.173) 27.197 7.418 ( 9.991 -0.383 1.196) 10.069 7.715 ( -3.578 -4.726 -0.251) 5.933 8.738 ( -2.092 -7.073 -0.606) 7.400 8.814 ( -3.776 -12.524 -1.209) 13.137 9.209 ( -11.316 8.156 0.665) 13.965 9.745 ( -14.398 8.161 0.843) 16.572 11.809 ( 13.820 -18.859 2.420) 23.506 12.326 ( -3.521 10.422 2.613) 11.306 14.440 ( 6.041 -12.512 0.054) 13.894 15.029 ( -9.910 16.353 0.738) 19.135 16.333 ( 3.212 0.319 -1.596) 3.601 16.844 ( 15.259 -9.635 4.662) 18.639 17.494 ( -3.679 11.085 -15.678) 19.550 17.646 ( -5.475 -7.490 -1.562) 9.408 17.865 ( -3.045 -3.811 1.086) 4.997 18.898 ( 2.855 5.073 0.725) 5.866 19.911 ( 2.290 -7.114 -5.362) 9.198 20.863 ( -1.526 1.943 -0.444) 2.510 21.014 ( -1.007 0.790 -1.175) 1.738 21.599 ( -3.285 5.310 1.730) 6.480 ======================= Grid point 341 (63/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 0.475 0.822 -0.508) 1.077 0.958 ( -0.368 -0.637 7.366) 7.403 1.313 ( 1.556 2.695 1.418) 3.420 1.381 ( 0.208 0.360 -5.406) 5.422 1.952 ( 3.302 5.720 10.207) 12.158 2.857 ( 3.410 5.906 -4.218) 8.019 3.128 ( 13.548 23.466 0.897) 27.111 4.895 ( 19.197 33.250 7.289) 39.080 5.587 ( -3.795 -6.573 -0.471) 7.605 5.733 ( 5.949 10.303 -9.084) 14.969 7.313 ( -0.565 -0.979 2.665) 2.895 7.382 ( 4.586 7.943 -1.023) 9.228 9.031 ( -3.064 -5.307 1.954) 6.432 9.534 ( -9.576 -16.586 0.655) 19.163 9.591 ( -7.615 -13.190 -0.461) 15.237 11.031 ( -4.707 -8.153 0.772) 9.446 11.053 ( -1.187 -2.057 -1.158) 2.642 12.140 ( 6.353 11.003 1.586) 12.804 14.429 ( -3.163 -5.479 1.410) 6.481 15.304 ( 2.661 4.609 -0.337) 5.332 15.657 ( 9.929 17.197 -1.049) 19.886 16.478 ( -2.319 -4.016 4.653) 6.569 17.271 ( 6.758 11.706 -10.886) 17.355 17.806 ( 10.183 17.637 -4.455) 20.847 18.159 ( -2.217 -3.841 -0.095) 4.436 18.901 ( -13.283 -23.007 -8.641) 27.936 19.980 ( -1.620 -2.806 1.634) 3.629 20.885 ( 0.408 0.706 -0.545) 0.981 21.101 ( -1.239 -2.145 -1.418) 2.854 21.660 ( 0.775 1.343 3.385) 3.724 ======================= Grid point 342 (64/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 2.092 1.445 0.202) 2.551 0.980 ( 1.574 1.511 4.427) 4.935 1.325 ( -1.622 1.069 -0.536) 2.015 1.375 ( 0.867 -2.883 -3.092) 4.316 2.042 ( 1.648 3.588 3.839) 5.507 3.049 ( 2.315 21.347 -1.136) 21.502 3.607 ( 14.458 23.973 0.726) 28.004 5.345 ( 5.266 7.519 3.562) 9.847 5.415 ( -6.116 -5.408 0.645) 8.190 6.129 ( 22.808 20.471 -6.092) 31.247 7.273 ( 0.216 -5.434 1.996) 5.793 7.559 ( 6.506 7.383 -0.986) 9.889 8.936 ( -4.387 -3.287 0.834) 5.545 9.143 ( -12.966 -21.476 0.289) 25.088 9.389 ( -3.406 -6.144 0.204) 7.028 10.632 ( -29.820 7.980 0.389) 30.872 11.213 ( 20.308 -19.475 0.961) 28.153 12.327 ( 3.338 10.071 2.377) 10.873 14.333 ( -0.307 -8.111 0.681) 8.145 15.342 ( -6.087 11.692 0.472) 13.190 16.023 ( 15.140 8.968 -1.026) 17.627 16.439 ( 2.901 -3.836 4.010) 6.261 17.478 ( 4.214 10.958 -13.105) 17.595 17.880 ( -5.201 -9.674 7.522) 13.312 18.049 ( -4.839 -6.262 -0.200) 7.916 18.732 ( 3.217 5.793 -15.134) 16.520 19.903 ( -1.843 -6.651 1.278) 7.019 20.897 ( -0.098 1.185 -0.724) 1.392 21.059 ( -1.480 -1.313 -1.343) 2.391 21.679 ( -0.791 2.648 1.601) 3.193 ======================= Grid point 343 (65/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 2.656 1.755 0.801) 3.283 1.010 ( -0.048 1.022 3.826) 3.960 1.310 ( -0.020 -0.304 -1.227) 1.265 1.353 ( -0.035 -2.890 -1.182) 3.122 2.082 ( 0.125 2.061 -0.014) 2.065 3.286 ( -5.646 29.035 0.083) 29.579 4.086 ( 15.588 21.055 0.238) 26.198 5.093 ( -18.187 -5.389 -0.071) 18.969 5.496 ( 2.230 2.688 1.054) 3.648 6.774 ( 30.133 11.369 -1.669) 32.250 7.238 ( 4.558 -8.550 1.191) 9.762 7.697 ( 2.266 0.562 -0.601) 2.410 8.723 ( -9.093 -18.640 -0.307) 20.742 8.785 ( -6.356 -9.324 -0.315) 11.288 9.406 ( 0.596 13.523 0.820) 13.561 10.206 ( -28.007 7.514 0.506) 29.002 11.339 ( 17.805 -21.516 1.862) 27.990 12.448 ( 0.039 8.410 2.900) 8.896 14.262 ( 2.115 -9.043 0.136) 9.288 15.347 ( -8.247 14.474 1.282) 16.708 16.267 ( 6.020 2.365 -0.820) 6.520 16.520 ( 11.446 -6.266 2.814) 13.349 17.590 ( -0.153 -0.873 -9.432) 9.473 17.698 ( -4.446 2.821 -3.462) 6.302 17.887 ( -5.458 -7.106 -0.050) 8.961 18.914 ( 4.460 10.224 -4.204) 11.920 19.801 ( 0.052 -9.711 -0.981) 9.760 20.904 ( -0.866 1.791 -0.854) 2.164 21.029 ( -0.823 -0.651 -1.286) 1.660 21.687 ( -1.728 3.493 0.376) 3.916 ======================= Grid point 344 (66/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -0.089 0.154 0.414) 0.451 1.005 ( -0.576 0.997 4.412) 4.560 1.323 ( 0.545 -0.943 1.689) 2.010 1.324 ( 1.130 -1.958 -3.440) 4.116 2.093 ( -0.819 1.418 -1.154) 2.003 3.385 ( -16.138 27.953 0.192) 32.278 4.443 ( -1.994 3.453 0.091) 3.989 4.790 ( -5.547 9.608 -0.067) 11.094 5.526 ( -0.684 1.184 0.383) 1.420 7.125 ( 5.932 -10.275 1.199) 11.925 7.327 ( 6.573 -11.384 -0.527) 13.156 7.617 ( 1.703 -2.949 -0.229) 3.413 8.558 ( 4.849 -8.399 -0.913) 9.741 8.650 ( 1.953 -3.382 -0.673) 3.963 9.549 ( -11.387 19.724 0.781) 22.788 9.937 ( -7.270 12.592 0.626) 14.554 11.387 ( 13.828 -23.950 2.167) 27.740 12.490 ( -3.653 6.328 3.104) 7.939 14.235 ( 4.743 -8.215 -0.042) 9.486 15.347 ( -8.826 15.288 1.601) 17.725 16.321 ( 0.772 -1.337 -1.296) 2.016 16.603 ( 7.294 -12.634 2.977) 14.889 17.556 ( 1.394 -2.415 -2.567) 3.790 17.714 ( -5.626 9.744 -13.736) 17.756 17.786 ( 2.125 -3.680 -0.102) 4.250 19.012 ( -3.619 6.268 1.708) 7.437 19.746 ( 5.256 -9.104 -3.166) 10.978 20.905 ( -1.247 2.160 -0.892) 2.649 21.019 ( 0.111 -0.192 -1.269) 1.288 21.689 ( -2.149 3.723 -0.061) 4.299 ======================= Grid point 351 (67/112) ======================= q-point: (-0.08 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -6.355 11.008 -3.108) 13.085 0.947 ( -1.991 3.449 2.159) 4.530 1.169 ( -3.770 6.531 7.673) 10.758 1.223 ( -0.644 1.116 5.968) 6.105 1.790 ( -2.150 3.724 25.919) 26.273 2.282 ( -7.126 12.343 -0.556) 14.263 2.998 ( 3.782 -6.550 -11.993) 14.179 3.323 ( -18.758 32.489 4.553) 37.790 5.618 ( 0.839 -1.454 -4.509) 4.811 5.730 ( 1.388 -2.405 -0.135) 2.780 7.144 ( -1.446 2.504 -0.354) 2.913 7.273 ( -2.464 4.268 1.202) 5.072 9.316 ( 5.167 -8.950 4.202) 11.156 9.957 ( 2.500 -4.331 0.267) 5.008 10.078 ( 5.238 -9.072 -1.615) 10.599 10.831 ( -8.321 14.412 -6.572) 17.892 11.372 ( 4.817 -8.343 0.033) 9.634 11.729 ( -5.231 9.061 -0.128) 10.463 14.654 ( 2.590 -4.486 1.412) 5.369 14.980 ( -7.051 12.213 -0.400) 14.108 15.130 ( -2.922 5.060 -0.086) 5.844 16.286 ( -24.831 43.008 -28.050) 57.036 16.764 ( 2.120 -3.672 3.405) 5.438 17.010 ( -6.712 11.626 -0.022) 13.424 18.196 ( 0.076 -0.132 0.187) 0.241 20.009 ( -0.851 1.475 0.532) 1.784 20.401 ( 18.680 -32.355 -0.425) 37.363 20.855 ( 0.422 -0.731 -0.097) 0.850 21.102 ( 1.988 -3.444 -0.801) 4.057 21.531 ( 1.514 -2.623 9.033) 9.528 ======================= Grid point 355 (68/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 1.679 2.907 1.573) 3.707 1.016 ( 0.856 1.483 4.601) 4.909 1.316 ( -1.161 -2.010 -3.917) 4.553 1.332 ( -0.549 -0.951 0.746) 1.328 2.092 ( 0.956 1.656 0.019) 1.912 3.499 ( 13.104 22.697 -0.247) 26.209 4.063 ( 12.135 21.018 1.009) 24.291 5.239 ( -5.820 -10.081 0.330) 11.645 5.484 ( 2.621 4.540 1.406) 5.427 6.547 ( 12.423 21.518 -2.749) 24.998 7.147 ( -3.614 -6.259 1.116) 7.313 7.676 ( 1.583 2.742 -0.812) 3.269 8.704 ( -11.752 -20.354 0.143) 23.504 8.801 ( -5.546 -9.605 -0.280) 11.095 9.466 ( 7.206 12.480 0.704) 14.428 10.734 ( -4.859 -8.417 1.019) 9.772 10.836 ( -4.760 -8.245 1.031) 9.576 12.489 ( 3.673 6.361 3.086) 7.967 14.199 ( -3.153 -5.461 0.208) 6.309 15.514 ( 3.419 5.922 1.709) 7.049 16.206 ( 4.838 8.380 -1.153) 9.744 16.388 ( -0.666 -1.153 3.117) 3.389 17.577 ( -2.400 -4.158 -4.976) 6.914 17.760 ( 2.190 3.793 -6.911) 8.182 17.900 ( -5.066 -8.774 -0.269) 10.135 18.930 ( 6.652 11.522 -7.239) 15.146 19.748 ( -5.060 -8.764 1.581) 10.242 20.921 ( 0.693 1.200 -1.002) 1.710 21.032 ( -0.785 -1.361 -1.335) 2.062 21.720 ( 0.892 1.546 -0.066) 1.786 ======================= Grid point 356 (69/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 1.445 2.553 2.768) 4.033 1.023 ( -0.723 -0.112 5.031) 5.084 1.293 ( 0.371 -0.965 -2.844) 3.026 1.311 ( -0.372 -1.485 0.039) 1.532 2.112 ( -0.014 0.963 -1.629) 1.893 3.855 ( -3.071 27.142 -0.012) 27.315 4.394 ( 9.131 6.772 0.262) 11.371 5.028 ( -10.469 -0.241 1.166) 10.537 5.542 ( 0.595 1.772 0.449) 1.923 6.913 ( 10.413 1.470 0.170) 10.517 7.107 ( 7.974 -0.277 -0.502) 7.995 7.580 ( -6.209 -13.043 -0.417) 14.452 8.464 ( -0.633 -4.951 -0.595) 5.027 8.618 ( -3.998 -7.907 -0.714) 8.889 9.800 ( 7.963 24.226 0.801) 25.514 10.323 ( -27.198 3.966 0.811) 27.497 10.879 ( 16.851 -24.763 1.498) 29.990 12.574 ( 0.018 4.396 3.581) 5.670 14.124 ( 0.526 -4.887 -0.039) 4.915 15.586 ( -3.292 9.129 2.558) 10.036 16.300 ( 0.863 1.207 -0.820) 1.696 16.402 ( 4.880 -5.218 1.634) 7.329 17.523 ( 0.871 -0.514 -1.303) 1.649 17.730 ( -3.195 -8.314 -0.075) 8.907 17.857 ( -0.383 7.065 -15.296) 16.853 19.126 ( 1.517 11.186 -0.389) 11.295 19.587 ( -0.259 -11.700 0.258) 11.705 20.941 ( -0.337 1.966 -1.177) 2.316 21.010 ( -0.122 -1.314 -1.347) 1.885 21.740 ( -0.473 1.835 -0.928) 2.110 ======================= Grid point 362 (70/112) ======================= q-point: (-0.17 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 2.344 2.062 3.740) 4.872 1.029 ( -2.939 2.419 -2.103) 4.349 1.221 ( 1.073 2.163 3.837) 4.533 1.328 ( -6.884 3.083 1.894) 7.777 1.868 ( -1.603 4.813 16.412) 17.178 2.581 ( -3.274 16.147 -0.805) 16.496 2.815 ( -4.332 -4.276 -5.966) 8.524 4.227 ( -35.966 38.242 5.814) 52.818 5.605 ( 0.104 0.309 -6.719) 6.727 5.658 ( 2.874 -4.440 -0.594) 5.322 7.233 ( -5.220 4.069 -0.446) 6.634 7.323 ( -0.341 1.159 2.248) 2.552 9.132 ( 6.603 -6.890 3.096) 10.033 9.814 ( 8.741 -11.422 -0.261) 14.385 9.857 ( 5.253 -10.537 -0.168) 11.775 10.869 ( 19.160 7.674 -2.050) 20.742 11.353 ( -16.969 -12.462 -0.880) 21.072 11.933 ( -4.760 14.295 0.554) 15.077 14.584 ( -1.237 -8.029 1.403) 8.244 15.072 ( 9.486 17.292 -0.040) 19.723 15.416 ( -21.312 3.412 -0.808) 21.598 16.688 ( 2.757 -1.507 3.354) 4.596 16.895 ( -11.593 13.786 -14.741) 23.275 17.465 ( -21.931 27.992 -13.241) 37.946 18.174 ( 1.305 -2.468 0.344) 2.813 19.695 ( 28.232 -23.717 -2.936) 36.989 20.039 ( -1.062 0.173 0.389) 1.144 20.842 ( 0.191 -1.068 0.226) 1.108 21.038 ( 0.652 -5.089 -0.664) 5.173 21.485 ( 0.397 -3.728 8.727) 9.499 ======================= Grid point 368 (71/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -1.041 -1.803 4.601) 5.050 1.000 ( 1.041 1.803 4.601) 5.050 1.289 ( -0.311 -0.539 -1.512) 1.635 1.289 ( 0.311 0.539 -1.512) 1.635 2.121 ( -0.000 -0.000 -2.113) 2.113 4.291 ( -7.804 -13.517 -0.189) 15.609 4.291 ( 7.804 13.517 -0.189) 15.609 5.052 ( -0.000 -0.000 2.298) 2.298 5.560 ( -0.000 -0.000 0.334) 0.334 6.887 ( -0.000 -0.000 0.729) 0.729 7.277 ( -7.237 -12.535 -0.742) 14.493 7.277 ( 7.237 12.535 -0.742) 14.493 8.485 ( -2.528 -4.378 -0.801) 5.118 8.485 ( 2.528 4.378 -0.801) 5.118 10.272 ( -8.960 -15.520 0.849) 17.941 10.272 ( 8.960 15.520 0.849) 17.941 10.498 ( -0.000 -0.000 1.301) 1.301 12.618 ( -0.000 -0.000 3.903) 3.903 14.075 ( -0.000 -0.000 -0.086) 0.086 15.680 ( -0.000 -0.000 3.235) 3.235 16.329 ( -1.106 -1.916 -0.015) 2.212 16.329 ( 1.106 1.916 -0.015) 2.212 17.582 ( -2.993 -5.183 -0.665) 6.022 17.582 ( 2.993 5.183 -0.665) 6.022 17.930 ( -0.000 -0.000 -16.632) 16.632 19.353 ( -5.925 -10.263 0.853) 11.881 19.353 ( 5.925 10.263 0.853) 11.881 20.979 ( -0.894 -1.549 -1.340) 2.235 20.979 ( 0.894 1.549 -1.340) 2.235 21.758 ( -0.000 -0.000 -1.359) 1.359 ======================= Grid point 375 (72/112) ======================= q-point: (-0.25 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 1.135 2.896 2.653) 4.088 1.066 ( 0.274 1.614 -2.378) 2.887 1.235 ( -0.953 1.205 2.045) 2.558 1.437 ( -3.338 0.396 -2.203) 4.019 1.933 ( -1.753 2.381 9.968) 10.397 2.630 ( 3.371 11.609 -2.848) 12.419 3.155 ( -17.438 16.698 0.042) 24.144 5.139 ( -28.009 22.504 9.226) 37.095 5.481 ( 9.385 -6.751 -0.327) 11.566 5.740 ( -15.066 8.373 -10.227) 20.042 7.317 ( -0.835 -2.118 2.535) 3.407 7.404 ( -8.554 5.175 -0.594) 10.016 8.977 ( 5.831 -2.467 1.825) 6.589 9.473 ( 14.844 -13.443 -0.485) 20.032 9.665 ( 3.048 -17.046 0.483) 17.323 10.503 ( 28.735 6.571 -0.510) 29.481 11.553 ( -18.968 -13.033 0.114) 23.014 12.154 ( -2.940 16.455 1.246) 16.762 14.531 ( -3.228 -10.586 0.888) 11.102 15.065 ( 10.132 15.806 0.052) 18.775 15.829 ( -20.559 5.762 -0.499) 21.357 16.660 ( -1.151 -0.149 3.056) 3.269 17.135 ( -6.366 8.404 -11.083) 15.297 18.036 ( -9.164 13.746 -2.030) 16.645 18.115 ( -2.240 0.642 -1.191) 2.616 19.050 ( 23.963 -11.940 -12.719) 29.641 20.047 ( -0.295 -1.195 -0.690) 1.412 20.827 ( 0.025 -1.574 0.393) 1.623 20.981 ( 0.093 -5.130 -0.689) 5.177 21.441 ( -0.130 -4.663 7.632) 8.944 ======================= Grid point 376 (73/112) ======================= q-point: (-0.17 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -0.687 1.190 4.407) 4.616 1.068 ( -0.793 1.373 -5.736) 5.951 1.245 ( -0.213 0.369 4.857) 4.875 1.397 ( -1.960 3.396 -2.942) 4.902 1.932 ( -1.020 1.768 10.476) 10.673 2.758 ( -3.559 6.165 -3.717) 8.030 3.077 ( -14.450 25.027 1.477) 28.937 4.977 ( -20.426 35.379 8.360) 41.698 5.535 ( 4.409 -7.637 0.096) 8.819 5.659 ( -3.681 6.376 -10.041) 12.451 7.300 ( 1.827 -3.164 2.698) 4.542 7.352 ( -4.542 7.866 -0.672) 9.108 9.019 ( 2.497 -4.326 1.959) 5.365 9.540 ( 10.385 -17.988 0.573) 20.778 9.597 ( 7.508 -13.004 -0.480) 15.024 11.041 ( 4.145 -7.179 0.608) 8.311 11.067 ( 0.078 -0.135 -1.560) 1.568 12.211 ( -7.778 13.473 0.992) 15.589 14.449 ( 3.378 -5.851 1.210) 6.863 15.319 ( -2.652 4.593 -0.558) 5.332 15.588 ( -9.823 17.013 -0.280) 19.647 16.649 ( 0.958 -1.659 2.992) 3.552 17.126 ( -6.005 10.400 -9.916) 15.574 18.019 ( -14.327 24.815 -7.301) 29.569 18.099 ( 3.078 -5.331 0.605) 6.185 19.217 ( 13.010 -22.534 -13.652) 29.384 20.031 ( 0.749 -1.298 1.038) 1.823 20.819 ( 0.668 -1.157 0.555) 1.447 20.950 ( 2.188 -3.790 0.088) 4.377 21.418 ( 1.852 -3.209 8.230) 9.026 ======================= Grid point 388 (74/112) ======================= q-point: (-0.33 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -0.208 3.679 1.381) 3.935 1.064 ( 1.580 1.541 -1.830) 2.867 1.275 ( -2.431 0.774 1.660) 3.044 1.451 ( 0.508 -1.581 -2.971) 3.403 1.972 ( -1.576 -0.216 3.722) 4.048 2.742 ( 2.976 19.101 -0.171) 19.332 3.640 ( -18.935 18.553 0.130) 26.509 5.180 ( 16.828 -8.790 0.019) 18.985 5.454 ( -3.439 3.343 2.607) 5.459 6.428 ( -39.627 18.297 -3.169) 43.762 7.316 ( -3.544 -5.364 2.428) 6.873 7.612 ( -9.065 4.062 -0.478) 9.946 8.880 ( 4.989 -0.836 0.456) 5.079 9.078 ( 13.883 -14.385 -0.393) 19.995 9.417 ( 6.268 -15.525 0.701) 16.757 10.086 ( 28.022 9.816 -0.261) 29.692 11.718 ( -16.025 -14.466 1.303) 21.628 12.341 ( 0.261 16.058 1.614) 16.141 14.485 ( -4.478 -11.967 0.294) 12.781 15.043 ( 10.405 15.754 0.409) 18.884 16.181 ( -13.284 4.771 -0.564) 14.126 16.739 ( -8.570 -0.717 2.467) 8.947 17.304 ( -4.716 7.680 -11.663) 14.739 17.949 ( 5.475 -7.147 0.707) 9.031 18.185 ( 13.173 1.152 4.169) 13.865 18.826 ( -0.765 8.568 -15.077) 17.359 20.027 ( 0.195 -2.779 -3.866) 4.765 20.809 ( 0.108 -1.927 0.481) 1.989 20.939 ( -0.782 -4.288 -0.674) 4.410 21.401 ( -0.977 -5.172 6.676) 8.502 ======================= Grid point 389 (75/112) ======================= q-point: (-0.25 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -0.221 3.328 2.852) 4.389 1.091 ( -0.284 1.357 -4.309) 4.527 1.252 ( -0.698 0.211 4.038) 4.104 1.432 ( -0.564 -0.926 -4.325) 4.458 1.953 ( -0.651 0.229 4.549) 4.601 2.967 ( -3.776 21.317 0.006) 21.648 3.575 ( -14.387 24.232 1.147) 28.205 5.338 ( 10.071 -7.582 0.519) 12.617 5.423 ( -5.855 7.066 4.878) 10.393 6.033 ( -25.534 20.111 -6.207) 33.091 7.220 ( 0.734 -7.296 2.434) 7.726 7.527 ( -6.640 6.798 -0.611) 9.522 8.945 ( 3.938 -2.791 0.638) 4.869 9.123 ( 13.571 -22.655 0.538) 26.414 9.401 ( 3.203 -5.098 0.116) 6.022 10.673 ( 28.752 9.005 -0.085) 30.129 11.248 ( -20.045 -17.674 0.320) 26.726 12.451 ( -4.482 13.434 1.262) 14.218 14.350 ( 0.359 -7.848 0.499) 7.872 15.346 ( 6.724 11.695 0.434) 13.497 15.969 ( -16.685 9.403 -0.395) 19.157 16.640 ( -1.902 -1.348 2.013) 3.080 17.304 ( -4.273 7.508 -9.388) 12.758 17.963 ( 4.980 -7.928 0.843) 9.400 18.321 ( -0.076 5.349 5.295) 7.527 18.935 ( 4.209 2.630 -24.377) 24.877 19.986 ( 0.686 -4.985 -0.082) 5.032 20.797 ( 0.470 -1.348 0.725) 1.600 20.891 ( 0.350 -3.829 0.299) 3.857 21.359 ( 1.014 -3.752 7.628) 8.561 ======================= Grid point 401 (76/112) ======================= q-point: (-0.42 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -0.382 2.946 2.058) 3.613 1.046 ( 2.401 1.878 -2.287) 3.811 1.326 ( -2.583 0.120 2.493) 3.592 1.412 ( 1.452 -1.679 -3.294) 3.972 1.986 ( -1.069 -1.236 0.840) 1.837 2.848 ( 8.350 20.527 0.246) 22.162 4.148 ( -18.886 15.653 0.403) 24.533 4.759 ( 20.959 -7.734 -0.276) 22.342 5.499 ( -0.438 1.032 0.472) 1.216 7.202 ( -29.486 4.744 0.031) 29.865 7.346 ( -9.701 -3.228 2.140) 10.446 7.685 ( 3.892 -7.037 0.143) 8.043 8.731 ( 1.819 -8.343 -0.612) 8.561 8.803 ( 4.149 -12.299 -0.840) 13.007 9.231 ( 10.705 10.495 0.424) 14.998 9.799 ( 15.339 9.771 0.146) 18.187 11.808 ( -12.182 -16.393 1.965) 20.518 12.448 ( 4.779 14.026 1.822) 14.930 14.454 ( -5.866 -11.959 -0.098) 13.320 15.026 ( 9.971 16.266 0.755) 19.094 16.355 ( -3.552 2.066 -1.622) 4.418 16.886 ( -9.795 -6.264 2.345) 11.861 17.476 ( -7.767 7.555 -8.305) 13.652 17.738 ( 11.394 -6.917 -2.647) 13.589 17.968 ( 10.283 5.767 -5.367) 12.953 18.964 ( -0.954 8.101 -0.380) 8.166 19.998 ( -0.680 -3.192 -7.846) 8.498 20.790 ( -0.287 -1.683 0.550) 1.794 20.922 ( -1.626 -3.543 -0.627) 3.949 21.377 ( -2.176 -5.087 6.140) 8.265 ======================= Grid point 402 (77/112) ======================= q-point: (-0.33 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.070 3.489 2.783) 4.464 1.100 ( 1.318 2.203 -2.194) 3.377 1.278 ( -2.432 -0.505 2.607) 3.601 1.409 ( 0.810 -2.509 -3.697) 4.540 1.963 ( -0.646 -0.438 1.262) 1.484 3.230 ( 3.879 28.277 0.807) 28.553 4.037 ( -14.318 20.072 0.829) 24.669 5.035 ( 17.364 -5.391 0.566) 18.191 5.502 ( -0.918 1.818 0.900) 2.226 6.714 ( -32.465 10.662 -1.077) 34.188 7.155 ( -3.904 -10.120 2.039) 11.037 7.653 ( -1.754 -1.302 -0.071) 2.186 8.692 ( 8.825 -19.160 0.079) 21.095 8.792 ( 6.626 -9.239 -0.401) 11.376 9.440 ( -0.929 15.086 0.440) 15.121 10.271 ( 27.331 8.401 -0.214) 28.594 11.381 ( -16.869 -19.694 1.115) 25.955 12.616 ( -0.076 11.775 1.484) 11.869 14.284 ( -2.106 -8.441 -0.122) 8.700 15.342 ( 8.382 13.877 1.383) 16.271 16.278 ( -9.606 5.359 -0.907) 11.037 16.690 ( -6.308 -3.462 0.792) 7.239 17.421 ( -4.082 2.847 -6.234) 7.977 17.783 ( 5.816 -9.254 0.749) 10.955 18.231 ( 9.974 5.022 -9.060) 14.380 19.042 ( -1.842 12.020 -8.208) 14.671 19.921 ( -0.991 -7.861 -3.757) 8.769 20.777 ( 0.348 -1.160 0.858) 1.484 20.862 ( -1.070 -3.473 0.234) 3.642 21.314 ( -0.190 -3.650 7.281) 8.147 ======================= Grid point 403 (78/112) ======================= q-point: (-0.25 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -1.464 2.535 3.502) 4.564 1.124 ( -0.952 1.649 -2.662) 3.273 1.251 ( -0.064 0.110 3.213) 3.215 1.401 ( 1.247 -2.160 -4.253) 4.930 1.955 ( -0.061 0.105 1.404) 1.409 3.415 ( -13.094 22.680 0.905) 26.204 4.030 ( -11.632 20.148 1.332) 23.303 5.174 ( 5.233 -9.064 1.067) 10.520 5.503 ( -1.271 2.201 1.272) 2.842 6.456 ( -12.842 22.244 -1.939) 25.758 7.063 ( 4.384 -7.593 1.938) 8.980 7.628 ( -0.816 1.413 -0.229) 1.647 8.670 ( 11.728 -20.313 0.482) 23.460 8.808 ( 5.791 -10.031 -0.379) 11.589 9.505 ( -7.971 13.805 0.321) 15.944 10.770 ( 4.699 -8.138 0.576) 9.415 10.921 ( 3.852 -6.672 -0.052) 7.705 12.674 ( -5.218 9.038 1.410) 10.530 14.223 ( 2.878 -4.984 -0.097) 5.756 15.506 ( -2.832 4.905 1.889) 5.971 16.196 ( -7.214 12.495 -0.939) 14.459 16.620 ( 0.322 -0.558 0.587) 0.872 17.400 ( -1.364 2.362 -5.704) 6.322 17.785 ( 5.642 -9.772 1.037) 11.331 18.345 ( -0.110 0.190 -8.576) 8.578 19.099 ( -6.144 10.642 -14.588) 19.074 19.861 ( 4.207 -7.287 0.269) 8.419 20.776 ( 0.466 -0.808 0.873) 1.278 20.832 ( 1.241 -2.150 0.818) 2.614 21.295 ( 1.510 -2.616 7.487) 8.073 ======================= Grid point 413 (79/112) ======================= q-point: (-0.42 0.58 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 1.359 2.354 3.725) 4.611 1.096 ( 1.684 2.916 -2.163) 4.002 1.306 ( -1.150 -1.993 2.735) 3.574 1.380 ( -0.838 -1.452 -3.939) 4.281 1.966 ( -0.420 -0.728 0.325) 0.901 3.341 ( 15.420 26.709 0.704) 30.849 4.356 ( 1.273 2.205 1.064) 2.759 4.760 ( 5.825 10.089 0.251) 11.653 5.517 ( 0.465 0.805 0.331) 0.987 7.078 ( -6.607 -11.443 1.627) 13.313 7.252 ( -7.309 -12.660 0.365) 14.623 7.534 ( -2.489 -4.311 0.665) 5.022 8.538 ( -4.667 -8.083 -0.599) 9.353 8.650 ( -2.083 -3.607 -0.646) 4.215 9.590 ( 11.546 19.999 0.292) 23.095 10.016 ( 7.819 13.543 -0.249) 15.641 11.429 ( -12.727 -22.043 1.400) 25.491 12.676 ( 5.192 8.993 1.605) 10.507 14.259 ( -4.442 -7.693 -0.358) 8.890 15.338 ( 8.481 14.689 1.765) 17.053 16.384 ( 0.543 0.940 -1.576) 1.914 16.740 ( -4.406 -7.631 0.343) 8.818 17.501 ( -1.989 -3.444 -2.627) 4.766 17.642 ( -1.638 -2.838 -0.381) 3.299 18.169 ( 7.168 12.415 -16.483) 21.845 19.126 ( 4.745 8.218 0.366) 9.496 19.887 ( -4.461 -7.727 -6.689) 11.152 20.767 ( -0.363 -0.630 0.908) 1.163 20.854 ( -1.826 -3.163 0.186) 3.657 21.297 ( -1.718 -2.976 7.176) 7.957 ======================= Grid point 415 (80/112) ======================= q-point: (-0.33 0.58 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 0.166 2.699 4.149) 4.952 1.141 ( 0.620 1.246 0.844) 1.628 1.268 ( -1.516 0.158 0.233) 1.542 1.355 ( 0.666 -2.859 -3.703) 4.726 1.957 ( -0.160 -0.157 0.138) 0.264 3.778 ( 1.633 25.926 0.894) 25.993 4.315 ( -6.504 4.726 1.097) 8.114 5.005 ( 9.158 2.958 1.473) 9.736 5.529 ( -0.171 0.925 0.418) 1.029 6.852 ( -11.400 1.233 0.700) 11.488 6.995 ( -8.542 -1.103 0.790) 8.649 7.494 ( 7.546 -14.913 0.559) 16.723 8.444 ( 0.068 -4.223 -0.381) 4.241 8.615 ( 4.232 -8.394 -0.662) 9.424 9.852 ( -7.436 24.473 0.238) 25.578 10.397 ( 25.382 3.771 0.016) 25.661 10.956 ( -15.624 -22.736 0.530) 27.592 12.797 ( -0.049 6.379 1.631) 6.585 14.156 ( -0.543 -4.431 -0.468) 4.489 15.562 ( 3.189 7.955 2.948) 9.063 16.396 ( -3.351 6.483 -1.648) 7.481 16.615 ( -2.306 -4.164 -0.824) 4.831 17.436 ( -2.476 0.180 -1.992) 3.183 17.605 ( 3.635 -8.362 0.873) 9.160 18.362 ( 2.697 6.643 -20.958) 22.151 19.275 ( -0.059 11.558 -2.882) 11.912 19.730 ( -0.933 -11.108 -1.974) 11.321 20.765 ( 0.330 -0.107 1.043) 1.099 20.805 ( -0.577 -2.253 0.874) 2.484 21.259 ( 0.020 -1.886 7.415) 7.651 ======================= Grid point 428 (81/112) ======================= q-point: (-0.33 -0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -0.860 -1.489 4.334) 4.663 1.133 ( 0.860 1.489 4.334) 4.663 1.299 ( -1.320 -2.287 -3.127) 4.093 1.299 ( 1.320 2.287 -3.127) 4.093 1.956 ( 0.000 0.000 -0.178) 0.178 4.195 ( -7.577 -13.123 0.910) 15.180 4.195 ( 7.577 13.123 0.910) 15.180 5.068 ( 0.000 0.000 2.113) 2.113 5.538 ( 0.000 0.000 0.364) 0.364 6.811 ( 0.000 0.000 1.453) 1.453 7.170 ( -7.453 -12.909 0.443) 14.912 7.170 ( 7.453 12.909 0.443) 14.912 8.475 ( -2.702 -4.681 -0.666) 5.446 8.475 ( 2.702 4.681 -0.666) 5.446 10.314 ( -8.903 -15.420 0.358) 17.809 10.314 ( 8.903 15.420 0.358) 17.809 10.637 ( 0.000 0.000 -0.173) 0.173 12.860 ( 0.000 0.000 1.761) 1.761 14.112 ( 0.000 0.000 -0.589) 0.589 15.641 ( 0.000 0.000 3.755) 3.755 16.519 ( -2.849 -4.934 -1.928) 6.015 16.519 ( 2.849 4.934 -1.928) 6.015 17.475 ( -2.169 -3.757 0.112) 4.340 17.475 ( 2.169 3.757 0.112) 4.340 18.436 ( 0.000 0.000 -25.542) 25.542 19.502 ( -5.845 -10.124 -0.753) 11.715 19.502 ( 5.845 10.124 -0.753) 11.715 20.773 ( -0.500 -0.866 1.100) 1.487 20.773 ( 0.500 0.866 1.100) 1.487 21.241 ( 0.000 0.000 7.407) 7.407 ======================= Grid point 471 (82/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 0.000 0.000 0.551) 0.551 0.391 ( 0.000 0.000 0.551) 0.551 1.266 ( -0.000 0.000 4.042) 4.042 1.266 ( 0.000 0.000 4.042) 4.042 2.074 ( 0.000 0.000 -2.015) 2.015 2.074 ( 0.000 -0.000 -2.015) 2.015 2.516 ( 0.000 0.000 38.484) 38.484 3.174 ( 0.000 -0.000 -31.239) 31.239 5.666 ( 0.000 0.000 -0.415) 0.415 5.768 ( -0.000 0.000 0.057) 0.057 7.112 ( -0.000 -0.000 -0.107) 0.107 7.112 ( 0.000 -0.000 -0.107) 0.107 9.598 ( 0.000 0.000 0.824) 0.824 10.013 ( 0.000 -0.000 0.100) 0.100 10.013 ( 0.000 0.000 0.100) 0.100 10.391 ( 0.000 -0.000 0.059) 0.059 11.558 ( 0.000 -0.000 -0.146) 0.146 11.558 ( -0.000 -0.000 -0.146) 0.146 14.755 ( 0.000 0.000 -0.053) 0.053 14.755 ( 0.000 -0.000 -0.053) 0.053 15.025 ( 0.000 0.000 0.984) 0.984 15.025 ( 0.000 -0.000 0.984) 0.984 16.898 ( 0.000 -0.000 1.545) 1.545 16.898 ( -0.000 0.000 1.545) 1.545 18.180 ( 0.000 0.000 -0.002) 0.002 19.973 ( 0.000 0.000 0.004) 0.004 20.847 ( 0.000 -0.000 -0.163) 0.163 21.172 ( 0.000 0.000 -0.651) 0.651 21.172 ( -0.000 0.000 -0.651) 0.651 21.616 ( 0.000 0.000 -0.042) 0.042 ======================= Grid point 472 (83/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 14.192 4.483 0.124) 14.883 0.790 ( 18.096 13.376 -0.788) 22.517 1.237 ( -0.018 -1.395 5.366) 5.544 1.281 ( -0.026 0.061 1.315) 1.316 2.146 ( 4.533 6.519 -0.209) 7.943 2.310 ( 6.304 -0.300 15.770) 16.986 2.607 ( 19.116 13.272 13.978) 27.146 3.053 ( -6.024 -4.342 -23.939) 25.064 5.614 ( -3.786 -2.178 -1.039) 4.490 5.758 ( -0.969 -0.471 -0.002) 1.078 7.123 ( 0.979 1.261 -0.080) 1.599 7.180 ( 5.410 2.117 0.058) 5.810 9.518 ( -6.690 -3.582 1.678) 7.772 9.998 ( -0.922 -1.485 0.168) 1.756 10.131 ( 0.897 1.045 -1.132) 1.783 10.491 ( 12.684 7.915 -1.245) 15.002 11.499 ( -4.592 -2.188 -0.129) 5.089 11.601 ( 3.956 1.702 -0.048) 4.307 14.734 ( 0.164 -2.178 0.182) 2.192 14.801 ( 2.109 3.390 0.272) 4.001 15.083 ( 5.615 3.591 0.386) 6.677 15.383 ( 29.180 16.559 -3.032) 33.687 16.854 ( -2.886 -3.072 1.697) 4.544 16.940 ( 3.311 2.991 1.149) 4.607 18.193 ( 0.844 0.598 0.022) 1.034 19.989 ( 1.313 0.693 0.098) 1.488 20.821 ( -18.738 -12.458 0.816) 22.516 20.860 ( -6.428 -4.661 -1.949) 8.176 21.156 ( -2.179 0.557 -0.729) 2.364 21.657 ( 1.185 1.527 1.562) 2.485 ======================= Grid point 473 (84/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 7.681 1.450 -0.156) 7.819 1.078 ( 4.657 6.261 1.324) 7.914 1.224 ( -1.342 -1.935 0.341) 2.379 1.307 ( 4.400 0.992 2.272) 5.050 2.197 ( -2.719 -4.275 20.396) 21.016 2.382 ( 6.776 6.669 -0.915) 9.551 2.725 ( -5.863 -0.402 -14.979) 16.091 3.625 ( 47.815 26.103 2.507) 54.534 5.532 ( -2.962 -1.587 -2.457) 4.162 5.719 ( -2.927 -1.387 -0.104) 3.241 7.182 ( 3.755 2.846 -0.139) 4.714 7.288 ( 4.290 1.578 0.575) 4.607 9.324 ( -10.048 -5.387 1.739) 11.532 9.954 ( -2.142 -2.185 0.251) 3.070 9.992 ( -10.962 -6.052 -0.483) 12.531 10.751 ( 1.118 1.374 -1.629) 2.407 11.463 ( 4.500 3.225 -0.624) 5.572 11.718 ( 6.761 3.051 0.317) 7.424 14.723 ( 0.660 -1.646 0.092) 1.775 14.849 ( -0.076 1.901 0.860) 2.088 15.310 ( 13.818 8.315 -0.403) 16.132 16.188 ( 36.758 21.338 -8.154) 43.277 16.761 ( -3.357 -3.622 1.635) 5.202 17.090 ( 10.694 6.457 0.268) 12.495 18.205 ( -0.281 0.184 0.062) 0.342 20.022 ( 0.599 0.068 0.629) 0.871 20.094 ( -33.976 -22.973 -0.921) 41.024 20.853 ( -0.039 0.230 -0.234) 0.331 21.112 ( -3.118 -0.012 -0.763) 3.210 21.661 ( -1.706 0.711 2.472) 3.086 ======================= Grid point 474 (85/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 1.920 -1.642 0.289) 2.542 1.108 ( -3.189 0.022 4.413) 5.445 1.201 ( 1.429 0.248 -2.870) 3.215 1.402 ( 3.621 1.214 0.292) 3.831 2.123 ( -1.984 -2.640 11.658) 12.117 2.442 ( -0.731 2.553 -7.132) 7.610 2.894 ( 16.279 10.077 -1.690) 19.220 4.747 ( 49.882 27.706 4.801) 57.262 5.492 ( -1.000 0.282 -4.788) 4.899 5.617 ( -6.476 -3.308 -0.421) 7.284 7.311 ( 7.060 4.680 -0.164) 8.471 7.351 ( 2.070 0.881 0.828) 2.398 9.099 ( -9.475 -5.202 1.244) 10.881 9.684 ( -15.689 -9.110 -0.295) 18.144 9.881 ( -3.816 -2.559 0.250) 4.602 10.515 ( -18.764 -10.653 -0.398) 21.581 11.689 ( 11.363 7.453 -0.710) 13.607 11.881 ( 8.329 3.301 0.946) 9.009 14.723 ( 0.839 -0.967 0.108) 1.285 14.836 ( -2.273 0.015 0.600) 2.351 15.682 ( 17.527 10.695 -0.403) 20.536 16.683 ( 0.882 -2.851 2.486) 3.884 16.807 ( 12.752 10.237 -7.692) 18.072 17.546 ( 29.832 15.537 -1.834) 33.685 18.174 ( -3.048 -1.173 0.031) 3.266 19.257 ( -34.147 -23.246 -1.467) 41.335 20.045 ( 0.333 -0.313 0.215) 0.506 20.853 ( -0.375 0.325 -0.089) 0.505 21.055 ( -3.333 -0.191 -0.741) 3.420 21.624 ( -3.056 0.503 2.198) 3.798 ======================= Grid point 475 (86/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 1.346 -0.972 -0.184) 1.670 1.061 ( -1.175 -0.999 1.919) 2.462 1.244 ( 2.222 1.463 -1.466) 3.037 1.438 ( 0.388 -0.402 -0.182) 0.587 2.068 ( -2.246 -0.859 3.362) 4.133 2.514 ( 4.456 3.875 -1.601) 6.119 3.334 ( 21.227 12.653 -0.326) 24.714 5.347 ( -12.015 -6.916 0.101) 13.864 5.472 ( 1.764 0.667 4.443) 4.826 5.918 ( 43.868 26.418 -4.900) 51.442 7.392 ( 1.789 1.521 0.940) 2.529 7.510 ( 9.677 5.883 -0.263) 11.328 8.921 ( -5.993 -3.501 0.637) 6.970 9.301 ( -17.521 -10.065 -0.274) 20.208 9.776 ( -5.299 -2.529 0.299) 5.879 9.997 ( -25.442 -15.565 -0.123) 29.826 11.924 ( 7.676 6.425 -0.481) 10.022 12.053 ( 8.586 1.685 1.659) 8.906 14.730 ( 0.990 -0.795 0.195) 1.285 14.780 ( -3.571 -0.833 0.205) 3.672 16.063 ( 14.053 8.720 -0.207) 16.540 16.724 ( 6.989 0.948 1.703) 7.255 17.006 ( 4.419 5.024 -6.747) 9.502 18.071 ( -5.357 -2.444 0.821) 5.945 18.200 ( 22.314 9.021 4.358) 24.459 18.538 ( -22.552 -14.556 -7.994) 28.006 20.021 ( -1.974 -1.927 -0.244) 2.769 20.845 ( -0.906 0.290 -0.069) 0.954 21.002 ( -2.635 0.127 -0.620) 2.710 21.576 ( -3.243 0.853 1.540) 3.690 ======================= Grid point 476 (87/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 2.292 0.104 -0.793) 2.427 1.038 ( -0.809 -0.857 0.949) 1.513 1.300 ( 2.581 1.237 -1.020) 3.038 1.421 ( -1.181 -1.103 0.301) 1.644 2.033 ( -1.466 0.187 0.558) 1.580 2.620 ( 3.341 2.486 -0.169) 4.168 3.853 ( 23.654 14.193 -0.134) 27.586 4.964 ( -20.404 -11.180 -0.176) 23.267 5.495 ( 0.749 0.380 0.651) 1.063 6.897 ( 39.019 22.931 -0.598) 45.262 7.440 ( 1.535 1.850 1.027) 2.614 7.715 ( 6.065 3.779 -0.206) 7.149 8.828 ( -2.219 -1.480 0.069) 2.668 8.934 ( -12.930 -7.338 -0.389) 14.872 9.389 ( -26.444 -14.504 -0.111) 30.160 9.668 ( -3.371 -3.387 0.377) 4.794 12.071 ( 2.869 5.057 -0.427) 5.830 12.190 ( 6.713 -1.293 2.161) 7.170 14.713 ( -1.599 -2.837 -0.014) 3.257 14.739 ( -0.473 1.478 0.267) 1.575 16.282 ( 5.228 2.950 -0.524) 6.025 16.961 ( 14.660 7.203 1.758) 16.428 17.095 ( 2.368 1.894 -7.647) 8.226 17.866 ( -16.576 -10.766 -0.052) 19.765 17.980 ( -8.468 -6.894 1.779) 11.064 18.758 ( 16.329 8.677 -1.824) 18.581 19.947 ( -3.252 -2.929 -1.523) 4.634 20.829 ( -1.180 0.342 -0.089) 1.232 20.972 ( -1.431 0.723 -0.472) 1.671 21.537 ( -2.574 1.572 0.983) 3.172 ======================= Grid point 477 (88/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 0.491 -0.851 -1.017) 1.414 1.021 ( 0.119 -0.206 0.799) 0.834 1.338 ( 0.261 -0.453 -1.567) 1.652 1.395 ( 0.053 -0.092 1.267) 1.271 2.022 ( -0.487 0.843 -0.105) 0.979 2.662 ( -0.159 0.275 -0.047) 0.321 4.308 ( -0.349 0.605 0.250) 0.742 4.552 ( -0.181 0.314 -0.540) 0.650 5.504 ( -0.024 0.041 0.227) 0.232 7.465 ( 0.023 -0.040 1.208) 1.209 7.553 ( -0.508 0.879 -0.133) 1.024 7.650 ( -0.340 0.589 0.090) 0.686 8.804 ( -0.070 0.122 -0.198) 0.243 8.826 ( -0.186 0.322 -1.063) 1.126 8.980 ( 0.328 -0.569 0.151) 0.674 9.618 ( 0.396 -0.686 0.493) 0.933 12.120 ( -1.668 2.889 -0.420) 3.363 12.243 ( 2.511 -4.349 2.343) 5.541 14.683 ( 0.463 -0.802 -0.095) 0.930 14.742 ( -0.388 0.671 0.309) 0.835 16.336 ( 0.197 -0.341 -0.969) 1.046 17.118 ( -3.842 6.655 -6.216) 9.884 17.228 ( 5.306 -9.190 1.351) 10.697 17.557 ( -0.254 0.440 -1.611) 1.689 17.891 ( 0.194 -0.337 0.953) 1.030 18.953 ( 0.436 -0.756 1.152) 1.445 19.893 ( 0.510 -0.884 -2.664) 2.853 20.819 ( -0.477 0.825 -0.082) 0.957 20.964 ( -0.654 1.132 -0.418) 1.372 21.522 ( -1.378 2.387 0.770) 2.862 ======================= Grid point 485 (89/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 4.540 7.864 2.291) 9.365 1.068 ( 6.891 11.935 -3.328) 14.178 1.225 ( 0.683 1.183 4.811) 5.001 1.263 ( -1.387 -2.402 2.551) 3.768 2.224 ( -3.226 -5.588 23.629) 24.495 2.357 ( 7.872 13.634 -3.050) 16.037 2.789 ( -4.461 -7.727 -19.005) 20.996 3.316 ( 24.203 41.921 3.771) 48.553 5.554 ( -1.836 -3.180 -2.080) 4.220 5.735 ( -1.167 -2.022 -0.324) 2.357 7.155 ( 1.504 2.605 -0.770) 3.105 7.264 ( 2.937 5.087 1.425) 6.044 9.389 ( -5.181 -8.974 1.374) 10.453 9.939 ( -2.536 -4.392 0.942) 5.158 10.060 ( -4.902 -8.491 -0.602) 9.823 10.774 ( 9.114 15.786 -3.128) 18.495 11.381 ( -4.698 -8.137 -0.322) 9.402 11.712 ( 5.139 8.901 0.568) 10.294 14.648 ( -2.294 -3.973 1.509) 4.829 15.007 ( 7.288 12.622 -1.149) 14.620 15.131 ( 2.266 3.925 0.025) 4.533 15.974 ( 22.577 39.104 -7.227) 45.728 16.767 ( -3.024 -5.237 3.248) 6.864 17.041 ( 4.485 7.768 0.092) 8.970 18.207 ( 0.294 0.510 -0.219) 0.628 20.012 ( 0.811 1.404 0.436) 1.679 20.280 ( -20.779 -35.990 2.482) 41.631 20.855 ( 0.147 0.255 -0.488) 0.570 21.141 ( -1.068 -1.851 -2.299) 3.139 21.681 ( 0.203 0.352 0.795) 0.892 ======================= Grid point 486 (90/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 2.240 0.457 3.061) 3.821 1.167 ( -4.619 -3.777 3.955) 7.158 1.211 ( 0.407 5.908 -2.943) 6.613 1.315 ( 6.372 0.348 1.558) 6.569 2.136 ( -2.196 -2.073 14.451) 14.764 2.585 ( -5.347 10.453 -8.997) 14.792 2.756 ( 12.931 9.022 -4.854) 16.497 4.287 ( 38.706 38.575 4.627) 54.842 5.511 ( -0.875 -0.149 -4.085) 4.180 5.670 ( -3.631 -3.675 -0.717) 5.215 7.243 ( 5.081 4.147 -0.872) 6.616 7.340 ( 1.338 2.353 1.410) 3.052 9.191 ( -7.664 -7.398 0.968) 10.696 9.801 ( -8.618 -10.996 0.284) 13.973 9.849 ( -4.602 -10.641 0.276) 11.597 10.851 ( -17.891 8.288 -1.226) 19.756 11.350 ( 16.259 -12.283 -0.593) 20.386 11.918 ( 5.152 13.685 1.110) 14.664 14.585 ( 1.206 -7.471 1.296) 7.678 15.085 ( -9.140 15.320 -0.372) 17.843 15.423 ( 21.020 5.079 -1.086) 21.652 16.651 ( 1.056 3.465 1.726) 4.012 16.720 ( 14.696 17.017 -6.832) 23.500 17.315 ( 16.700 18.079 0.176) 24.613 18.198 ( -1.327 -1.264 -0.555) 1.915 19.508 ( -27.283 -33.644 3.231) 43.436 20.033 ( 0.541 0.034 0.899) 1.050 20.859 ( 0.003 0.337 -0.693) 0.771 21.093 ( -2.219 -1.794 -2.720) 3.942 21.669 ( -1.588 -0.044 -0.358) 1.629 ======================= Grid point 487 (91/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 1.424 -0.168 2.642) 3.006 1.074 ( -1.988 -2.025 3.434) 4.455 1.249 ( -0.345 3.045 -2.211) 3.779 1.394 ( 3.241 -1.529 0.233) 3.591 2.091 ( -1.696 -1.031 4.616) 5.025 2.626 ( -2.455 15.650 -4.415) 16.445 3.172 ( 16.253 18.733 -0.785) 24.813 5.261 ( 29.327 18.896 10.812) 36.525 5.515 ( -6.962 -3.067 -0.991) 7.672 5.591 ( 11.982 10.147 -11.117) 19.238 7.363 ( 1.247 -0.866 0.641) 1.648 7.408 ( 8.226 5.600 -0.751) 9.980 9.008 ( -7.090 -3.468 0.731) 7.927 9.466 ( -14.791 -12.794 -0.184) 19.557 9.670 ( -2.285 -16.902 0.336) 17.059 10.488 ( -29.024 5.843 0.109) 29.606 11.555 ( 19.994 -13.442 0.049) 24.092 12.132 ( 3.136 14.536 2.096) 15.017 14.534 ( 3.074 -10.555 0.764) 11.020 15.070 ( -9.843 15.010 -0.068) 17.950 15.845 ( 20.192 6.986 -1.225) 21.402 16.612 ( 2.044 -3.988 4.507) 6.355 17.038 ( 4.166 12.187 -8.159) 15.246 17.918 ( 24.267 20.327 3.278) 31.825 18.130 ( -3.771 -3.428 -1.044) 5.202 18.759 ( -24.385 -25.074 0.178) 34.976 20.020 ( -0.911 -2.494 1.167) 2.900 20.860 ( -0.383 0.382 -1.035) 1.168 21.038 ( -2.246 -1.392 -2.764) 3.824 21.634 ( -2.546 0.429 -1.713) 3.098 ======================= Grid point 488 (92/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 1.733 1.479 1.547) 2.754 1.051 ( -0.691 0.398 2.177) 2.318 1.275 ( 1.223 1.084 -1.242) 2.053 1.405 ( 0.790 -2.402 0.477) 2.573 2.058 ( -1.399 -0.234 -0.071) 1.420 2.767 ( -3.868 20.940 -1.212) 21.329 3.659 ( 18.538 19.937 -0.658) 27.231 5.203 ( -17.243 -7.160 -0.857) 18.691 5.486 ( 1.366 1.038 1.772) 2.466 6.405 ( 41.807 21.555 -2.490) 47.103 7.378 ( 3.562 -3.846 -0.064) 5.242 7.616 ( 8.907 4.805 -0.648) 10.141 8.880 ( -5.784 -1.937 0.453) 6.116 9.080 ( -14.279 -13.087 -0.451) 19.374 9.431 ( -5.799 -16.580 0.130) 17.565 10.055 ( -28.227 8.891 0.930) 29.609 11.735 ( 17.502 -15.454 0.493) 23.354 12.299 ( 0.251 13.253 3.186) 13.633 14.482 ( 4.287 -12.447 0.407) 13.171 15.050 ( -10.199 15.986 0.161) 18.963 16.186 ( 11.288 4.461 -0.777) 12.162 16.685 ( 11.909 -4.117 3.059) 12.966 17.186 ( 0.685 11.443 -7.537) 13.720 17.991 ( -7.720 -6.451 -0.913) 10.102 18.061 ( -13.558 -15.695 9.953) 23.005 18.593 ( 15.247 14.102 -4.847) 21.327 19.952 ( -2.404 -5.226 0.804) 5.808 20.853 ( -0.960 0.509 -1.407) 1.778 20.996 ( -1.385 -0.683 -2.600) 3.024 21.597 ( -2.601 1.275 -2.919) 4.113 ======================= Grid point 489 (93/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 1.003 1.738 0.940) 2.216 1.040 ( -1.453 1.161 1.568) 2.433 1.309 ( 2.012 -0.552 -0.778) 2.226 1.386 ( 0.004 -2.042 1.044) 2.294 2.040 ( -0.829 0.464 -1.576) 1.840 2.868 ( -9.259 21.494 -0.493) 23.409 4.179 ( 19.007 17.751 -0.836) 26.021 4.777 ( -22.535 -6.961 -0.935) 23.604 5.509 ( 0.136 0.949 0.254) 0.992 7.211 ( 29.870 6.617 -0.265) 30.595 7.422 ( 8.674 -2.818 -0.799) 9.155 7.706 ( -3.270 -4.959 -0.655) 5.976 8.728 ( -2.392 -7.906 -0.468) 8.273 8.795 ( -4.721 -12.115 -0.659) 13.020 9.223 ( -11.494 8.949 0.691) 14.583 9.767 ( -14.050 8.278 1.357) 16.363 11.837 ( 13.432 -17.886 0.563) 22.375 12.393 ( -3.518 11.054 3.946) 12.253 14.444 ( 5.926 -12.520 0.299) 13.855 15.039 ( -10.061 16.826 0.257) 19.607 16.315 ( 2.474 0.697 -0.214) 2.579 16.873 ( 13.982 -9.723 -0.828) 17.051 17.321 ( 1.270 13.898 -2.466) 14.172 17.643 ( -13.054 -9.304 1.264) 16.080 17.884 ( -2.168 -4.464 1.058) 5.074 18.923 ( 6.937 7.836 1.610) 10.589 19.860 ( -0.682 -5.780 -0.323) 5.830 20.842 ( -1.000 0.931 -1.639) 2.134 20.978 ( -0.394 -0.119 -2.442) 2.476 21.575 ( -1.948 2.151 -3.632) 4.649 ======================= Grid point 498 (94/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 0.639 1.107 3.946) 4.148 1.083 ( -1.842 -3.190 3.757) 5.261 1.295 ( 0.622 1.077 -2.210) 2.536 1.330 ( 1.075 1.862 0.194) 2.159 2.102 ( -0.933 -1.616 4.806) 5.156 2.753 ( 6.080 10.531 -5.540) 13.363 3.131 ( 13.880 24.041 -0.586) 27.766 5.056 ( 21.106 36.557 8.649) 43.090 5.552 ( 3.643 6.310 -8.978) 11.562 5.570 ( -3.853 -6.673 -1.249) 7.806 7.347 ( -0.980 -1.697 0.756) 2.101 7.362 ( 4.537 7.859 -1.039) 9.134 9.057 ( -3.382 -5.857 0.620) 6.792 9.545 ( -9.792 -16.960 0.405) 19.587 9.586 ( -7.473 -12.943 -0.012) 14.946 11.039 ( -0.244 -0.422 -0.299) 0.572 11.044 ( -4.428 -7.670 0.518) 8.872 12.178 ( 7.008 12.138 2.179) 14.185 14.453 ( -3.477 -6.022 1.003) 7.026 15.302 ( 2.900 5.023 0.128) 5.802 15.626 ( 9.804 16.982 -1.896) 19.700 16.580 ( -2.095 -3.629 5.505) 6.918 17.066 ( 7.208 12.485 -8.646) 16.810 17.805 ( 16.256 28.156 3.217) 32.671 18.145 ( -2.444 -4.232 -1.220) 5.037 18.846 ( -18.198 -31.521 2.608) 36.490 20.014 ( -1.306 -2.261 1.720) 3.127 20.865 ( 0.138 0.239 -1.384) 1.412 21.050 ( -1.378 -2.386 -3.639) 4.564 21.660 ( -0.491 -0.850 -3.009) 3.165 ======================= Grid point 499 (95/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 1.735 2.424 3.752) 4.792 1.062 ( 0.230 0.983 2.989) 3.155 1.285 ( -1.240 0.233 -1.301) 1.812 1.360 ( 1.568 -1.504 -0.107) 2.175 2.074 ( -0.932 -0.729 -0.472) 1.274 3.015 ( 4.033 22.823 -2.126) 23.274 3.612 ( 13.732 24.546 -0.282) 28.128 5.378 ( -9.512 -4.637 -0.517) 10.595 5.459 ( 3.602 1.719 3.896) 5.577 6.007 ( 28.276 25.048 -5.960) 38.242 7.290 ( -0.315 -6.338 -0.310) 6.353 7.538 ( 6.700 7.262 -1.050) 9.936 8.950 ( -4.921 -4.151 0.500) 6.457 9.144 ( -13.554 -21.411 -0.261) 25.342 9.395 ( -2.815 -5.717 0.370) 6.383 10.646 ( -29.770 8.735 0.962) 31.040 11.233 ( 21.099 -18.920 0.993) 28.357 12.386 ( 3.834 11.231 3.553) 12.388 14.346 ( -0.691 -8.431 0.624) 8.482 15.350 ( -5.890 12.459 0.319) 13.785 15.995 ( 15.709 8.808 -1.704) 18.091 16.536 ( 1.593 -3.576 5.683) 6.901 17.258 ( 3.399 9.730 -8.658) 13.461 18.029 ( -4.798 -6.582 -1.715) 8.324 18.100 ( -7.142 -11.684 15.699) 20.832 18.527 ( 7.787 11.433 -7.236) 15.611 19.939 ( -2.799 -5.829 2.227) 6.839 20.868 ( -0.214 0.480 -2.130) 2.194 21.006 ( -1.265 -1.705 -3.953) 4.487 21.640 ( -1.306 0.159 -5.143) 5.309 ======================= Grid point 500 (96/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 1.516 3.422 3.199) 4.924 1.080 ( -0.812 2.332 2.769) 3.710 1.275 ( 0.737 -1.121 -0.817) 1.571 1.357 ( 0.572 -2.404 0.334) 2.493 2.056 ( -0.729 0.012 -2.518) 2.621 3.276 ( -5.067 29.054 -1.018) 29.510 4.080 ( 14.819 21.226 -0.827) 25.900 5.081 ( -18.248 -4.903 -1.164) 18.931 5.514 ( 0.950 1.659 0.614) 2.008 6.737 ( 32.706 12.311 -1.952) 35.001 7.237 ( 4.137 -9.625 -1.181) 10.543 7.679 ( 2.576 0.349 -1.105) 2.825 8.713 ( -9.697 -18.751 -0.743) 21.124 8.782 ( -6.817 -9.774 0.004) 11.916 9.425 ( 0.768 13.863 1.028) 13.922 10.226 ( -27.919 7.940 1.511) 29.066 11.373 ( 18.131 -21.204 1.474) 27.937 12.524 ( 0.145 9.533 4.726) 10.641 14.269 ( 1.915 -9.105 0.479) 9.317 15.364 ( -8.272 15.230 0.469) 17.338 16.256 ( 6.829 2.920 -0.251) 7.431 16.584 ( 9.267 -5.925 3.854) 11.655 17.390 ( 2.592 7.829 -7.227) 10.965 17.771 ( -11.446 -8.894 6.736) 15.984 17.878 ( -4.044 -7.630 0.061) 8.635 18.882 ( 10.308 14.472 0.551) 17.776 19.815 ( -2.697 -8.605 2.006) 9.238 20.867 ( -0.732 0.967 -2.757) 3.012 20.977 ( -0.435 -1.168 -3.918) 4.112 21.622 ( -1.460 1.159 -6.574) 6.833 ======================= Grid point 501 (97/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -1.361 2.358 2.859) 3.948 1.079 ( -1.482 2.567 2.913) 4.155 1.280 ( 1.204 -2.085 -0.765) 2.526 1.346 ( 1.189 -2.060 0.663) 2.469 2.050 ( -0.288 0.498 -3.060) 3.114 3.379 ( -16.028 27.761 -0.757) 32.064 4.427 ( -1.773 3.070 -1.647) 3.909 4.784 ( -6.181 10.705 -0.618) 12.376 5.530 ( -0.612 1.059 -0.041) 1.224 7.133 ( 6.249 -10.823 -0.419) 12.505 7.305 ( 6.890 -11.933 -1.678) 13.881 7.597 ( 1.992 -3.451 -1.759) 4.355 8.540 ( 4.593 -7.955 -0.784) 9.219 8.641 ( 2.033 -3.522 -0.279) 4.076 9.568 ( -11.464 19.857 1.131) 22.957 9.962 ( -7.371 12.767 1.856) 14.858 11.424 ( 13.768 -23.846 1.597) 27.581 12.573 ( -4.150 7.189 5.207) 9.799 14.239 ( 4.697 -8.136 0.466) 9.406 15.369 ( -9.182 15.904 0.517) 18.372 16.316 ( 0.270 -0.468 0.819) 0.981 16.654 ( 6.681 -11.572 2.399) 13.576 17.505 ( 1.100 -1.905 -2.507) 3.335 17.576 ( -4.743 8.216 -0.218) 9.489 17.797 ( 2.372 -4.108 1.190) 4.890 19.060 ( -3.498 6.059 3.065) 7.638 19.732 ( 3.902 -6.758 1.343) 7.919 20.865 ( -0.797 1.380 -3.015) 3.410 20.968 ( 0.452 -0.782 -3.850) 3.955 21.615 ( -1.038 1.798 -7.083) 7.381 ======================= Grid point 508 (98/112) ======================= q-point: (-0.08 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -5.299 9.178 -3.746) 11.240 1.000 ( -5.020 8.695 3.532) 10.644 1.260 ( -0.900 1.559 2.561) 3.130 1.278 ( 0.012 -0.021 -0.229) 0.230 2.285 ( 2.868 -4.967 23.477) 24.167 2.301 ( -8.050 13.942 2.409) 16.278 2.710 ( 4.376 -7.579 -16.871) 19.006 3.360 ( -23.272 40.307 -0.514) 46.546 5.553 ( 1.934 -3.350 -1.976) 4.344 5.730 ( 1.357 -2.351 0.151) 2.719 7.144 ( -1.414 2.449 0.327) 2.847 7.281 ( -2.984 5.169 -0.329) 5.977 9.381 ( 5.335 -9.241 2.202) 10.896 9.954 ( 2.474 -4.285 -0.530) 4.977 10.058 ( 4.801 -8.316 -0.433) 9.612 10.757 ( -8.995 15.580 -1.431) 18.047 11.375 ( 4.695 -8.132 0.284) 9.394 11.723 ( -5.292 9.165 -0.512) 10.595 14.666 ( 2.333 -4.041 -0.238) 4.672 14.986 ( -7.094 12.288 0.876) 14.216 15.130 ( -2.395 4.148 0.079) 4.790 15.975 ( -22.297 38.620 -7.268) 45.183 16.800 ( 2.391 -4.142 0.084) 4.783 17.029 ( -4.815 8.339 1.203) 9.704 18.202 ( -0.089 0.155 0.328) 0.373 20.015 ( -0.960 1.663 0.076) 1.922 20.344 ( 19.500 -33.775 -4.039) 39.209 20.851 ( 0.046 -0.080 -0.131) 0.160 21.106 ( 1.581 -2.738 1.230) 3.393 21.652 ( 0.605 -1.048 3.943) 4.125 ======================= Grid point 512 (99/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 2.239 3.878 4.405) 6.282 1.100 ( 1.310 2.270 3.299) 4.213 1.265 ( -0.974 -1.686 -0.695) 2.068 1.336 ( -0.729 -1.262 -0.487) 1.536 2.063 ( -0.236 -0.408 -2.840) 2.879 3.479 ( 13.257 22.962 -1.660) 26.566 4.071 ( 11.938 20.677 -0.232) 23.877 5.231 ( -5.398 -9.350 -1.099) 10.853 5.510 ( 1.441 2.495 1.132) 3.096 6.487 ( 13.727 23.776 -3.136) 27.632 7.145 ( -4.145 -7.179 -1.260) 8.384 7.655 ( 1.607 2.784 -1.292) 3.464 8.699 ( -12.000 -20.784 -0.606) 24.007 8.799 ( -5.887 -10.196 0.015) 11.774 9.485 ( 7.464 12.928 1.107) 14.969 10.755 ( -4.862 -8.422 1.143) 9.791 10.868 ( -4.337 -7.512 2.094) 8.924 12.570 ( 4.263 7.383 5.078) 9.923 14.206 ( -3.257 -5.641 0.568) 6.538 15.537 ( 3.806 6.592 0.646) 7.639 16.184 ( 5.380 9.318 -0.934) 10.800 16.478 ( -1.222 -2.117 5.887) 6.374 17.404 ( 2.758 4.777 -8.086) 9.788 17.831 ( -5.626 -9.744 10.390) 15.315 17.872 ( -5.214 -9.030 -2.407) 10.702 18.865 ( 10.116 17.521 -0.178) 20.232 19.794 ( -5.025 -8.704 2.969) 10.480 20.879 ( 0.360 0.623 -3.141) 3.222 20.974 ( -0.864 -1.497 -4.486) 4.808 21.641 ( -0.008 -0.014 -7.586) 7.587 ======================= Grid point 513 (100/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 0.842 4.204 4.574) 6.270 1.124 ( -0.947 1.354 5.095) 5.356 1.244 ( 0.608 -1.208 -1.876) 2.313 1.309 ( 0.113 -2.562 -0.462) 2.606 2.057 ( -0.207 0.082 -3.763) 3.769 3.840 ( -2.543 26.709 -1.467) 26.870 4.383 ( 7.966 5.934 -1.442) 10.038 5.040 ( -10.196 1.708 0.084) 10.338 5.545 ( 0.302 1.324 -0.149) 1.366 6.903 ( 12.564 3.132 -1.242) 13.008 7.079 ( 6.972 -1.996 -2.355) 7.624 7.557 ( -6.453 -13.421 -1.857) 15.008 8.451 ( -0.795 -5.084 -0.653) 5.187 8.607 ( -4.144 -8.165 -0.344) 9.163 9.822 ( 7.866 24.290 1.393) 25.570 10.350 ( -27.067 4.128 1.847) 27.443 10.915 ( 16.967 -24.642 2.122) 29.994 12.671 ( 0.031 5.236 6.095) 8.036 14.130 ( 0.475 -4.872 0.610) 4.933 15.619 ( -3.413 9.779 0.686) 10.380 16.307 ( 1.593 2.452 1.529) 3.299 16.464 ( 3.946 -5.883 4.652) 8.475 17.470 ( 2.222 2.087 -3.739) 4.824 17.689 ( -4.838 -5.786 -2.729) 8.021 17.754 ( -0.925 -0.444 3.636) 3.778 19.152 ( 4.218 12.986 2.823) 13.942 19.621 ( -2.137 -10.822 2.987) 11.428 20.891 ( -0.328 1.393 -3.857) 4.113 20.951 ( 0.012 -1.486 -4.549) 4.785 21.641 ( -0.415 0.664 -8.862) 8.897 ======================= Grid point 519 (101/112) ======================= q-point: (-0.17 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -0.806 3.123 -4.369) 5.431 1.081 ( -0.871 -1.049 6.123) 6.273 1.249 ( 2.967 3.125 -1.048) 4.435 1.341 ( -5.196 -0.051 -0.473) 5.217 2.179 ( 4.106 -3.258 13.482) 14.465 2.517 ( 4.765 9.506 -5.823) 12.123 2.723 ( -15.631 9.594 -1.433) 18.397 4.313 ( -38.096 39.463 2.186) 54.894 5.501 ( 1.341 -1.162 -3.153) 3.618 5.658 ( 3.577 -4.328 0.412) 5.630 7.232 ( -5.248 3.955 0.295) 6.578 7.349 ( -0.754 1.931 0.467) 2.125 9.183 ( 7.362 -7.581 1.852) 10.728 9.807 ( 9.670 -11.069 -0.365) 14.702 9.854 ( 3.950 -10.530 -0.230) 11.248 10.843 ( 17.258 8.642 -0.507) 19.308 11.344 ( -16.278 -11.963 -0.048) 20.201 11.934 ( -5.273 14.264 -0.476) 15.215 14.598 ( -0.917 -7.653 0.015) 7.708 15.076 ( 9.019 15.994 0.454) 18.367 15.409 ( -21.139 4.145 0.200) 21.543 16.672 ( -16.714 22.776 -6.162) 28.915 16.717 ( 2.387 -2.940 -0.523) 3.823 17.341 ( -18.191 21.250 -2.838) 28.117 18.185 ( 1.329 -1.979 0.712) 2.488 19.599 ( 28.649 -29.997 -5.934) 41.902 20.043 ( -0.620 0.613 -0.106) 0.878 20.848 ( 0.074 -0.379 0.466) 0.605 21.049 ( 1.459 -3.509 1.710) 4.168 21.617 ( 1.242 -2.569 5.073) 5.820 ======================= Grid point 525 (102/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -1.630 -2.822 5.839) 6.687 1.102 ( 1.630 2.822 5.839) 6.687 1.258 ( -1.148 -1.988 -1.844) 2.944 1.258 ( 1.148 1.988 -1.844) 2.944 2.058 ( -0.000 -0.000 -4.134) 4.134 4.270 ( -7.770 -13.458 -1.937) 15.660 4.270 ( 7.770 13.458 -1.937) 15.660 5.088 ( -0.000 -0.000 1.326) 1.326 5.559 ( -0.000 -0.000 -0.428) 0.428 6.882 ( -0.000 -0.000 -1.189) 1.189 7.246 ( -7.465 -12.930 -2.411) 15.124 7.246 ( 7.465 12.930 -2.411) 15.124 8.472 ( -2.551 -4.419 -0.553) 5.132 8.472 ( 2.551 4.419 -0.553) 5.132 10.292 ( -8.964 -15.525 1.187) 17.967 10.292 ( 8.964 15.526 1.187) 17.967 10.545 ( -0.000 -0.000 3.396) 3.396 12.723 ( -0.000 -0.000 6.657) 6.657 14.081 ( -0.000 -0.000 0.679) 0.679 15.719 ( -0.000 -0.000 0.693) 0.693 16.366 ( -1.934 -3.351 3.754) 5.391 16.366 ( 1.934 3.351 3.754) 5.391 17.548 ( -3.115 -5.396 -2.677) 6.781 17.548 ( 3.115 5.396 -2.677) 6.781 17.776 ( -0.000 -0.000 1.295) 1.295 19.397 ( -5.956 -10.316 3.425) 12.395 19.397 ( 5.956 10.316 3.425) 12.395 20.920 ( -0.789 -1.366 -4.502) 4.771 20.920 ( 0.789 1.366 -4.502) 4.771 21.647 ( -0.000 -0.000 -9.636) 9.636 ======================= Grid point 532 (103/112) ======================= q-point: (-0.25 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 1.166 1.906 -3.030) 3.764 1.066 ( -0.057 -1.370 2.542) 2.888 1.247 ( 0.831 3.092 -0.832) 3.308 1.407 ( -3.049 -1.519 -1.094) 3.578 2.087 ( 2.706 -3.065 5.236) 6.643 2.587 ( 0.867 15.721 -0.775) 15.764 3.160 ( -16.853 18.413 0.457) 24.965 5.333 ( -34.125 26.090 9.999) 44.104 5.465 ( 5.289 -3.023 -2.840) 6.721 5.553 ( -5.299 1.718 -6.890) 8.860 7.356 ( -0.953 -1.541 1.344) 2.256 7.399 ( -8.405 5.169 0.125) 9.868 9.005 ( 6.701 -3.307 0.979) 7.537 9.466 ( 14.954 -12.924 -0.180) 19.766 9.672 ( 2.643 -17.079 0.139) 17.283 10.494 ( 28.631 6.515 -0.436) 29.366 11.554 ( -19.815 -12.814 0.065) 23.597 12.160 ( -3.354 15.782 -0.706) 16.150 14.541 ( -2.849 -10.608 0.076) 10.984 15.067 ( 9.805 15.348 0.172) 18.213 15.828 ( -20.557 6.250 0.463) 21.491 16.676 ( -1.273 -2.123 -1.600) 2.948 16.986 ( -5.059 10.916 -3.157) 12.439 17.985 ( -24.258 24.799 -3.383) 34.856 18.111 ( 3.331 -4.258 0.686) 5.450 18.844 ( 27.981 -22.760 -8.392) 37.033 20.038 ( 0.993 -1.546 -0.622) 1.940 20.841 ( 0.207 -0.731 0.954) 1.220 20.992 ( 1.075 -3.376 1.796) 3.973 21.565 ( 1.442 -2.971 5.359) 6.295 ======================= Grid point 533 (104/112) ======================= q-point: (-0.17 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -0.703 1.217 -6.376) 6.529 1.052 ( 0.562 -0.974 4.929) 5.056 1.312 ( -0.538 0.933 2.222) 2.469 1.332 ( -0.614 1.063 -4.027) 4.210 2.095 ( 2.436 -4.220 5.619) 7.437 2.704 ( -6.709 11.620 -0.892) 13.447 3.109 ( -14.282 24.737 1.664) 28.612 5.119 ( -23.859 41.326 4.229) 47.906 5.494 ( -0.397 0.687 -5.030) 5.092 5.547 ( 4.128 -7.149 1.081) 8.326 7.340 ( 1.549 -2.682 1.400) 3.399 7.348 ( -4.519 7.827 0.284) 9.042 9.051 ( 3.132 -5.425 1.197) 6.378 9.547 ( 10.150 -17.580 0.160) 20.301 9.589 ( 7.421 -12.853 -0.296) 14.845 11.044 ( -0.251 0.435 -0.808) 0.952 11.048 ( 4.181 -7.242 0.072) 8.362 12.210 ( -7.636 13.226 -1.038) 15.308 14.462 ( 3.579 -6.200 0.126) 7.160 15.308 ( -2.919 5.056 -0.491) 5.859 15.596 ( -9.772 16.925 1.133) 19.577 16.657 ( 1.507 -2.611 -2.163) 3.711 17.001 ( -6.836 11.841 -2.105) 13.833 17.895 ( -18.204 31.530 -5.877) 36.879 18.119 ( 2.819 -4.883 1.417) 5.814 18.978 ( 18.194 -31.512 -10.773) 37.948 20.036 ( 0.926 -1.604 -0.505) 1.919 20.839 ( 0.332 -0.575 1.348) 1.502 20.982 ( 1.797 -3.112 3.116) 4.757 21.564 ( 1.613 -2.794 6.850) 7.572 ======================= Grid point 545 (105/112) ======================= q-point: (-0.33 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 0.075 3.160 -2.419) 3.981 1.061 ( 0.718 0.715 0.727) 1.247 1.278 ( -1.488 1.656 -0.988) 2.435 1.416 ( -0.551 -2.363 -0.825) 2.563 2.032 ( 1.067 -1.871 2.510) 3.307 2.747 ( 2.908 20.649 0.735) 20.866 3.647 ( -18.607 19.374 0.539) 26.867 5.188 ( 17.096 -8.031 0.687) 18.901 5.493 ( -0.549 1.035 1.132) 1.629 6.388 ( -42.965 20.977 -0.762) 47.819 7.359 ( -3.556 -4.940 1.892) 6.374 7.608 ( -9.135 4.401 0.123) 10.140 8.884 ( 5.742 -1.791 0.032) 6.015 9.075 ( 14.249 -13.614 0.060) 19.707 9.428 ( 6.067 -15.877 0.408) 17.002 10.074 ( 27.953 9.501 -0.922) 29.538 11.735 ( -16.875 -14.595 0.493) 22.317 12.345 ( -0.236 14.920 -1.279) 14.976 14.487 ( -4.208 -12.288 -0.093) 12.989 15.050 ( 10.235 16.053 0.219) 19.040 16.176 ( -12.402 4.520 0.133) 13.201 16.740 ( -9.403 -3.001 -2.193) 10.111 17.148 ( -2.744 10.967 -3.641) 11.877 17.969 ( 6.324 -6.844 1.285) 9.406 18.207 ( 21.733 -12.266 -3.315) 25.175 18.597 ( -17.864 16.671 -6.838) 25.373 19.977 ( 2.707 -3.946 -1.820) 5.120 20.826 ( 0.502 -0.927 1.294) 1.669 20.951 ( 0.105 -2.673 1.799) 3.224 21.516 ( 0.901 -2.720 5.420) 6.131 ======================= Grid point 546 (106/112) ======================= q-point: (-0.25 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -0.017 3.177 -4.986) 5.912 1.063 ( -1.338 1.122 1.918) 2.594 1.298 ( 1.888 1.682 -0.238) 2.539 1.363 ( -2.323 -2.608 -1.785) 3.922 2.032 ( 1.289 -2.208 3.605) 4.420 2.981 ( -4.622 22.899 1.387) 23.402 3.598 ( -13.743 24.609 1.116) 28.209 5.357 ( 10.258 -6.853 1.337) 12.408 5.493 ( -0.837 1.339 1.375) 2.094 5.952 ( -31.466 26.292 -1.097) 41.019 7.265 ( 0.733 -7.178 2.114) 7.519 7.524 ( -6.761 7.006 0.344) 9.742 8.953 ( 4.710 -3.923 0.166) 6.132 9.135 ( 13.793 -21.967 0.640) 25.947 9.401 ( 2.744 -5.213 -0.172) 5.894 10.664 ( 29.282 9.194 -0.803) 30.702 11.247 ( -20.955 -18.097 -0.435) 27.691 12.443 ( -4.388 12.748 -2.022) 13.632 14.353 ( 0.712 -8.325 -0.113) 8.356 15.352 ( 6.177 12.494 0.098) 13.938 15.971 ( -16.346 9.024 0.669) 18.684 16.626 ( -1.242 -2.603 -3.280) 4.368 17.190 ( -4.030 9.212 -1.669) 10.193 17.992 ( 4.881 -7.461 2.007) 9.139 18.388 ( 12.607 -12.934 -2.007) 18.173 18.502 ( -11.980 16.846 -16.234) 26.284 19.974 ( 2.529 -4.995 -1.322) 5.753 20.826 ( 0.402 -0.646 2.126) 2.258 20.930 ( 0.825 -2.765 3.601) 4.615 21.511 ( 1.392 -2.529 8.050) 8.551 ======================= Grid point 558 (107/112) ======================= q-point: (-0.42 0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 0.043 3.294 -2.343) 4.042 1.049 ( 1.801 1.498 0.603) 2.419 1.322 ( -2.103 0.311 -1.835) 2.808 1.391 ( 0.369 -2.241 0.402) 2.306 2.009 ( 0.056 -1.037 1.545) 1.861 2.857 ( 8.811 21.111 0.604) 22.884 4.162 ( -19.104 16.753 0.945) 25.427 4.762 ( 21.934 -7.426 0.556) 23.164 5.508 ( -0.044 0.795 0.346) 0.868 7.205 ( -31.002 6.464 0.300) 31.670 7.391 ( -8.651 -4.070 2.294) 9.832 7.693 ( 3.423 -6.015 0.645) 6.951 8.724 ( 2.306 -8.492 -0.120) 8.801 8.792 ( 4.802 -11.932 -0.287) 12.865 9.232 ( 11.220 9.925 -0.256) 14.982 9.790 ( 14.508 9.022 -0.950) 17.111 11.834 ( -12.707 -16.810 0.808) 21.088 12.450 ( 4.081 12.724 -1.708) 13.471 14.450 ( -5.849 -12.288 -0.304) 13.612 15.038 ( 10.093 16.801 0.389) 19.603 16.326 ( -2.692 1.569 -1.250) 3.358 16.880 ( -10.441 -8.264 -1.757) 13.431 17.347 ( -7.319 14.237 -4.454) 16.616 17.683 ( 16.896 -8.313 -2.768) 19.032 17.908 ( 4.277 -3.131 -1.666) 5.556 18.950 ( -6.413 9.250 -1.170) 11.316 19.891 ( 1.300 -4.321 -3.602) 5.774 20.810 ( 0.232 -0.634 1.496) 1.642 20.935 ( -0.804 -2.091 1.777) 2.860 21.486 ( -0.263 -2.067 5.440) 5.825 ======================= Grid point 559 (108/112) ======================= q-point: (-0.33 0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 0.001 4.447 -3.547) 5.688 1.093 ( 0.461 2.516 0.999) 2.746 1.294 ( -0.635 -0.189 -1.606) 1.737 1.359 ( -0.822 -3.252 -0.590) 3.406 2.003 ( 0.419 -1.052 2.796) 3.017 3.252 ( 4.335 28.706 1.425) 29.066 4.059 ( -14.260 20.757 1.309) 25.218 5.055 ( 17.905 -4.903 1.387) 18.616 5.515 ( -0.309 1.242 0.410) 1.344 6.710 ( -33.745 11.970 0.716) 35.812 7.200 ( -3.906 -10.275 2.497) 11.272 7.660 ( -2.351 -0.477 0.818) 2.534 8.699 ( 9.565 -19.023 0.618) 21.301 8.785 ( 6.896 -9.704 -0.294) 11.908 9.440 ( -0.891 14.561 -0.478) 14.596 10.255 ( 27.619 8.343 -1.356) 28.883 11.389 ( -17.678 -20.347 -0.237) 26.955 12.601 ( -0.220 11.057 -2.917) 11.437 14.278 ( -1.909 -8.854 -0.452) 9.068 15.362 ( 8.342 15.001 0.668) 17.177 16.261 ( -8.516 4.314 -0.724) 9.573 16.658 ( -6.601 -4.804 -3.585) 8.916 17.340 ( -4.829 7.128 -1.453) 8.731 17.808 ( 7.456 -8.865 1.534) 11.684 18.011 ( 11.688 -6.268 -12.415) 18.166 18.926 ( -10.563 15.911 -4.092) 19.531 19.862 ( 2.611 -7.697 -2.815) 8.602 20.813 ( 0.532 -0.343 2.702) 2.775 20.901 ( -0.346 -2.346 3.624) 4.331 21.471 ( 0.636 -1.833 8.845) 9.056 ======================= Grid point 560 (109/112) ======================= q-point: (-0.25 0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -2.069 3.583 -5.039) 6.520 1.105 ( -1.641 2.842 2.121) 3.907 1.309 ( 0.644 -1.115 2.397) 2.721 1.312 ( 1.080 -1.871 -4.728) 5.198 2.001 ( 0.579 -1.004 3.256) 3.456 3.444 ( -13.219 22.896 1.950) 26.510 4.056 ( -11.701 20.266 1.288) 23.437 5.203 ( 5.124 -8.875 1.734) 10.394 5.519 ( -0.731 1.266 0.272) 1.487 6.446 ( -13.982 24.217 0.940) 27.979 7.107 ( 4.463 -7.730 2.505) 9.270 7.634 ( -1.272 2.204 0.837) 2.679 8.684 ( 11.994 -20.775 0.886) 24.005 8.802 ( 5.980 -10.357 -0.281) 11.962 9.502 ( -7.797 13.504 -0.628) 15.606 10.771 ( 4.788 -8.293 -0.436) 9.586 10.905 ( 3.918 -6.786 -1.611) 7.999 12.655 ( -4.981 8.627 -3.264) 10.483 14.217 ( 3.142 -5.442 -0.502) 6.304 15.535 ( -3.554 6.155 0.934) 7.169 16.180 ( -6.448 11.168 -0.543) 12.907 16.581 ( 1.085 -1.880 -4.416) 4.920 17.333 ( -3.082 5.338 -0.456) 6.181 17.822 ( 5.480 -9.492 2.651) 11.277 18.091 ( 6.361 -11.017 -16.020) 20.457 18.913 ( -10.969 18.998 -5.524) 22.622 19.844 ( 4.640 -8.036 -2.023) 9.498 20.817 ( 0.171 -0.296 3.130) 3.149 20.885 ( 1.050 -1.819 4.405) 4.881 21.468 ( 1.016 -1.760 10.057) 10.260 ======================= Grid point 570 (110/112) ======================= q-point: (-0.42 0.58 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 2.042 3.536 -3.243) 5.214 1.096 ( 1.813 3.139 1.163) 3.807 1.306 ( -1.084 -1.877 -3.300) 3.949 1.343 ( -1.455 -2.520 1.089) 3.107 1.994 ( -0.263 -0.455 2.503) 2.558 3.360 ( 15.710 27.211 1.183) 31.443 4.389 ( 1.453 2.516 2.162) 3.621 4.770 ( 6.305 10.921 0.721) 12.631 5.525 ( 0.504 0.873 0.408) 1.087 7.112 ( -6.554 -11.351 1.698) 13.217 7.272 ( -7.217 -12.501 1.622) 14.526 7.560 ( -2.333 -4.040 1.931) 5.049 8.532 ( -4.537 -7.859 0.042) 9.074 8.641 ( -2.090 -3.620 -0.294) 4.190 9.586 ( 11.535 19.979 -0.673) 23.080 9.997 ( 7.636 13.226 -1.665) 15.362 11.441 ( -13.245 -22.941 -0.130) 26.490 12.659 ( 4.832 8.369 -3.264) 10.200 14.250 ( -4.570 -7.916 -0.609) 9.161 15.365 ( 9.049 15.673 0.909) 18.120 16.346 ( 0.318 0.552 -2.140) 2.233 16.706 ( -5.182 -8.976 -3.100) 10.818 17.477 ( -1.408 -2.438 0.210) 2.823 17.625 ( 1.467 2.541 -2.327) 3.745 17.890 ( 1.362 2.359 -10.673) 11.015 19.111 ( 4.014 6.953 -1.977) 8.269 19.785 ( -3.479 -6.026 -4.159) 8.106 20.806 ( 0.090 0.157 2.927) 2.933 20.893 ( -1.167 -2.021 3.577) 4.271 21.456 ( -0.586 -1.015 9.135) 9.210 ======================= Grid point 572 (111/112) ======================= q-point: (-0.33 0.58 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 0.060 4.609 -3.624) 5.863 1.154 ( 0.249 3.384 2.183) 4.035 1.268 ( 0.172 -2.449 -3.812) 4.534 1.293 ( -0.809 -3.293 0.649) 3.453 1.989 ( 0.105 -0.382 3.051) 3.076 3.807 ( 1.944 26.158 1.901) 26.299 4.347 ( -6.850 5.027 2.086) 8.749 5.030 ( 9.650 3.127 1.085) 10.201 5.538 ( -0.098 0.926 0.513) 1.063 6.874 ( -13.159 3.151 1.564) 13.621 7.030 ( -7.098 -2.488 2.570) 7.948 7.519 ( 7.068 -14.268 1.935) 16.040 8.442 ( 0.520 -4.755 0.209) 4.788 8.606 ( 4.244 -8.378 -0.257) 9.395 9.845 ( -7.613 24.399 -0.912) 25.575 10.383 ( 26.233 4.045 -1.421) 26.582 10.949 ( -16.394 -23.687 -1.233) 28.834 12.773 ( -0.069 6.140 -3.973) 7.313 14.144 ( -0.481 -4.682 -0.789) 4.773 15.609 ( 3.361 9.258 1.697) 9.995 16.351 ( -2.808 4.874 -2.797) 6.282 16.558 ( -2.568 -5.344 -4.753) 7.599 17.423 ( -3.388 2.598 0.881) 4.360 17.639 ( 4.288 -8.211 2.591) 9.619 17.966 ( 3.212 0.676 -18.249) 18.541 19.215 ( -4.142 13.520 -3.467) 14.559 19.682 ( 1.978 -10.329 -3.121) 10.970 20.814 ( 0.322 0.447 3.833) 3.872 20.860 ( -0.283 -1.825 4.516) 4.879 21.444 ( 0.206 -0.921 11.169) 11.209 ======================= Grid point 585 (112/112) ======================= q-point: (-0.33 -0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -1.460 -2.529 -0.495) 2.961 1.188 ( 1.460 2.529 -0.495) 2.961 1.234 ( -1.094 -1.895 -1.700) 2.771 1.234 ( 1.094 1.895 -1.700) 2.771 1.986 ( 0.000 0.000 3.133) 3.133 4.228 ( -7.662 -13.271 2.307) 15.497 4.228 ( 7.662 13.271 2.307) 15.497 5.095 ( 0.000 0.000 0.627) 0.627 5.548 ( 0.000 0.000 0.644) 0.644 6.848 ( 0.000 0.000 2.199) 2.199 7.198 ( -7.561 -13.097 2.325) 15.300 7.198 ( 7.561 13.097 2.325) 15.300 8.467 ( -2.632 -4.558 -0.102) 5.264 8.467 ( 2.632 4.558 -0.102) 5.264 10.311 ( -8.938 -15.481 -0.655) 17.888 10.311 ( 8.938 15.481 -0.655) 17.888 10.607 ( 0.000 0.000 -2.786) 2.786 12.835 ( 0.000 0.000 -4.311) 4.311 14.097 ( 0.000 0.000 -0.922) 0.922 15.703 ( 0.000 0.000 2.357) 2.357 16.452 ( -2.665 -4.616 -4.755) 7.142 16.452 ( 2.665 4.616 -4.755) 7.142 17.498 ( -2.821 -4.886 2.259) 6.078 17.498 ( 2.821 4.886 2.259) 6.078 17.982 ( 0.000 0.000 -19.708) 19.708 19.463 ( -5.918 -10.251 -3.201) 12.262 19.463 ( 5.918 10.251 -3.201) 12.262 20.830 ( -0.591 -1.023 4.514) 4.667 20.830 ( 0.591 1.023 4.514) 4.667 21.435 ( 0.000 0.000 11.993) 11.993 =================== 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 3/30240 10.0 31.903 31.903 24.756 -0.000 0.000 -0.000 3/30240 20.0 10.139 10.139 12.428 -0.000 0.000 -0.000 3/30240 30.0 6.950 6.950 7.652 -0.000 0.000 -0.000 3/30240 40.0 6.530 6.530 5.542 -0.000 0.000 -0.000 3/30240 50.0 6.613 6.613 4.367 -0.000 0.000 -0.000 3/30240 60.0 6.720 6.720 3.617 -0.000 0.000 -0.000 3/30240 70.0 6.769 6.769 3.095 -0.000 0.000 -0.000 3/30240 80.0 6.753 6.753 2.711 -0.000 0.000 -0.000 3/30240 90.0 6.678 6.678 2.415 -0.000 0.000 -0.000 3/30240 100.0 6.556 6.556 2.181 -0.000 0.000 -0.000 3/30240 110.0 6.398 6.398 1.992 -0.000 0.000 -0.000 3/30240 120.0 6.216 6.216 1.837 -0.000 0.000 -0.000 3/30240 130.0 6.019 6.019 1.707 -0.000 0.000 -0.000 3/30240 140.0 5.816 5.816 1.597 -0.000 0.000 -0.000 3/30240 150.0 5.611 5.611 1.503 -0.000 0.000 -0.000 3/30240 160.0 5.410 5.410 1.422 -0.000 0.000 -0.000 3/30240 170.0 5.215 5.215 1.351 -0.000 0.000 -0.000 3/30240 180.0 5.026 5.026 1.288 -0.000 0.000 -0.000 3/30240 190.0 4.847 4.847 1.232 -0.000 0.000 -0.000 3/30240 200.0 4.676 4.676 1.182 -0.000 0.000 -0.000 3/30240 210.0 4.513 4.513 1.136 -0.000 0.000 -0.000 3/30240 220.0 4.360 4.360 1.095 -0.000 0.000 -0.000 3/30240 230.0 4.214 4.214 1.057 -0.000 0.000 -0.000 3/30240 240.0 4.077 4.077 1.021 -0.000 0.000 -0.000 3/30240 250.0 3.947 3.947 0.989 -0.000 0.000 -0.000 3/30240 260.0 3.824 3.824 0.958 -0.000 0.000 -0.000 3/30240 270.0 3.707 3.707 0.930 -0.000 0.000 -0.000 3/30240 280.0 3.597 3.597 0.903 -0.000 0.000 -0.000 3/30240 290.0 3.493 3.493 0.878 -0.000 0.000 -0.000 3/30240 300.0 3.394 3.394 0.855 -0.000 0.000 -0.000 3/30240 310.0 3.300 3.300 0.832 -0.000 0.000 -0.000 3/30240 320.0 3.211 3.211 0.811 -0.000 0.000 -0.000 3/30240 330.0 3.126 3.126 0.791 -0.000 0.000 -0.000 3/30240 340.0 3.045 3.045 0.772 -0.000 0.000 -0.000 3/30240 350.0 2.968 2.968 0.753 -0.000 0.000 -0.000 3/30240 360.0 2.895 2.895 0.736 -0.000 0.000 -0.000 3/30240 370.0 2.825 2.825 0.719 -0.000 0.000 -0.000 3/30240 380.0 2.758 2.758 0.703 -0.000 0.000 -0.000 3/30240 390.0 2.694 2.694 0.688 -0.000 0.000 -0.000 3/30240 400.0 2.633 2.633 0.673 -0.000 0.000 -0.000 3/30240 410.0 2.574 2.574 0.659 -0.000 0.000 -0.000 3/30240 420.0 2.518 2.518 0.646 -0.000 0.000 -0.000 3/30240 430.0 2.464 2.464 0.633 -0.000 0.000 -0.000 3/30240 440.0 2.413 2.413 0.620 -0.000 0.000 -0.000 3/30240 450.0 2.363 2.363 0.608 -0.000 0.000 -0.000 3/30240 460.0 2.316 2.316 0.597 -0.000 0.000 -0.000 3/30240 470.0 2.270 2.270 0.586 -0.000 0.000 -0.000 3/30240 480.0 2.226 2.226 0.575 -0.000 0.000 -0.000 3/30240 490.0 2.183 2.183 0.565 -0.000 0.000 -0.000 3/30240 500.0 2.142 2.142 0.554 -0.000 0.000 -0.000 3/30240 510.0 2.103 2.103 0.545 -0.000 0.000 -0.000 3/30240 520.0 2.065 2.065 0.535 -0.000 0.000 -0.000 3/30240 530.0 2.028 2.028 0.526 -0.000 0.000 -0.000 3/30240 540.0 1.992 1.992 0.518 -0.000 0.000 -0.000 3/30240 550.0 1.958 1.958 0.509 -0.000 0.000 -0.000 3/30240 560.0 1.925 1.925 0.501 -0.000 0.000 -0.000 3/30240 570.0 1.893 1.893 0.493 -0.000 0.000 -0.000 3/30240 580.0 1.862 1.862 0.485 -0.000 0.000 -0.000 3/30240 590.0 1.832 1.832 0.478 -0.000 0.000 -0.000 3/30240 600.0 1.803 1.803 0.470 -0.000 0.000 -0.000 3/30240 610.0 1.774 1.774 0.463 -0.000 0.000 -0.000 3/30240 620.0 1.747 1.747 0.456 -0.000 0.000 -0.000 3/30240 630.0 1.720 1.720 0.450 -0.000 0.000 -0.000 3/30240 640.0 1.695 1.695 0.443 -0.000 0.000 -0.000 3/30240 650.0 1.669 1.669 0.437 -0.000 0.000 -0.000 3/30240 660.0 1.645 1.645 0.431 -0.000 0.000 -0.000 3/30240 670.0 1.621 1.621 0.425 -0.000 0.000 -0.000 3/30240 680.0 1.598 1.598 0.419 -0.000 0.000 -0.000 3/30240 690.0 1.576 1.576 0.413 -0.000 0.000 -0.000 3/30240 700.0 1.554 1.554 0.408 -0.000 0.000 -0.000 3/30240 710.0 1.533 1.533 0.402 -0.000 0.000 -0.000 3/30240 720.0 1.513 1.513 0.397 -0.000 0.000 -0.000 3/30240 730.0 1.493 1.493 0.392 -0.000 0.000 -0.000 3/30240 740.0 1.473 1.473 0.387 -0.000 0.000 -0.000 3/30240 750.0 1.454 1.454 0.382 -0.000 0.000 -0.000 3/30240 760.0 1.435 1.435 0.377 -0.000 0.000 -0.000 3/30240 770.0 1.417 1.417 0.373 -0.000 0.000 -0.000 3/30240 780.0 1.400 1.400 0.368 -0.000 0.000 -0.000 3/30240 790.0 1.382 1.382 0.364 -0.000 0.000 -0.000 3/30240 800.0 1.366 1.366 0.360 -0.000 0.000 -0.000 3/30240 810.0 1.349 1.349 0.355 -0.000 0.000 -0.000 3/30240 820.0 1.333 1.333 0.351 -0.000 0.000 -0.000 3/30240 830.0 1.317 1.317 0.347 -0.000 0.000 -0.000 3/30240 840.0 1.302 1.302 0.343 -0.000 0.000 -0.000 3/30240 850.0 1.287 1.287 0.339 -0.000 0.000 -0.000 3/30240 860.0 1.273 1.273 0.336 -0.000 0.000 -0.000 3/30240 870.0 1.258 1.258 0.332 -0.000 0.000 -0.000 3/30240 880.0 1.244 1.244 0.328 -0.000 0.000 -0.000 3/30240 890.0 1.231 1.231 0.325 -0.000 0.000 -0.000 3/30240 900.0 1.217 1.217 0.321 -0.000 0.000 -0.000 3/30240 910.0 1.204 1.204 0.318 -0.000 0.000 -0.000 3/30240 920.0 1.191 1.191 0.315 -0.000 0.000 -0.000 3/30240 930.0 1.179 1.179 0.311 -0.000 0.000 -0.000 3/30240 940.0 1.166 1.166 0.308 -0.000 0.000 -0.000 3/30240 950.0 1.154 1.154 0.305 -0.000 0.000 -0.000 3/30240 960.0 1.143 1.143 0.302 -0.000 0.000 -0.000 3/30240 970.0 1.131 1.131 0.299 -0.000 0.000 -0.000 3/30240 980.0 1.120 1.120 0.296 -0.000 0.000 -0.000 3/30240 990.0 1.109 1.109 0.293 -0.000 0.000 -0.000 3/30240 1000.0 1.098 1.098 0.290 -0.000 0.000 -0.000 3/30240 Thermal conductivity related properties were written into "kappa-m12127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:43:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|