----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:10:49]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.826579424999999 2.826579424999999 4.170253425000000 b 2.826579424999999 -2.826579424999999 4.170253425000000 c 2.826579424999999 2.826579424999999 -4.170253425000000 Atomic positions (fractional): *1 Be 0.87165056353306 0.37165056353306 0.24330112706612 9.012 2 Be 0.37165056353306 0.12834943646694 0.50000000000000 9.012 3 Be 0.62834943646694 0.87165056353306 0.50000000000000 9.012 4 Be 0.12834943646694 0.62834943646694 0.75669887293388 9.012 *5 N 0.83363560841730 0.66636439158270 0.50000000000000 14.007 6 N 0.33363560841730 0.83363560841730 0.16727121683460 14.007 7 N 0.16636439158270 0.33363560841730 0.50000000000000 14.007 8 N 0.66636439158270 0.16636439158270 0.83272878316540 14.007 *9 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 10 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.653158849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.653158849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.340506850000001 Atomic positions (fractional): *1 Be 0.37165056353306 0.87165056353306 0.00000000000000 9.012 > 1 2 Be 0.12834943646694 0.37165056353306 0.00000000000000 9.012 > 2 3 Be 0.87165056353306 0.62834943646694 0.00000000000000 9.012 > 3 4 Be 0.62834943646694 0.12834943646694 0.00000000000000 9.012 > 4 5 Be 0.87165056353306 0.37165056353306 0.50000000000000 9.012 > 1 6 Be 0.62834943646694 0.87165056353306 0.50000000000000 9.012 > 2 7 Be 0.37165056353306 0.12834943646694 0.50000000000000 9.012 > 3 8 Be 0.12834943646694 0.62834943646694 0.50000000000000 9.012 > 4 *9 N 0.66636439158270 0.83363560841730 0.00000000000000 14.007 > 5 10 N 0.83363560841730 0.33363560841730 0.00000000000000 14.007 > 6 11 N 0.33363560841730 0.16636439158270 0.00000000000000 14.007 > 7 12 N 0.16636439158270 0.66636439158270 0.00000000000000 14.007 > 8 13 N 0.16636439158270 0.33363560841730 0.50000000000000 14.007 > 5 14 N 0.33363560841730 0.83363560841730 0.50000000000000 14.007 > 6 15 N 0.83363560841730 0.66636439158270 0.50000000000000 14.007 > 7 16 N 0.66636439158270 0.16636439158270 0.50000000000000 14.007 > 8 *17 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 9 18 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 10 19 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 9 20 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.306317699999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.306317699999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.340506850000001 Atomic positions (fractional): *1 Be 0.18582528176653 0.43582528176653 0.00000000000000 9.012 > 1 2 Be 0.68582528176653 0.43582528176653 0.00000000000000 9.012 > 1 3 Be 0.18582528176653 0.93582528176653 0.00000000000000 9.012 > 1 4 Be 0.68582528176653 0.93582528176653 0.00000000000000 9.012 > 1 5 Be 0.06417471823347 0.18582528176653 0.00000000000000 9.012 > 2 6 Be 0.56417471823347 0.18582528176653 0.00000000000000 9.012 > 2 7 Be 0.06417471823347 0.68582528176653 0.00000000000000 9.012 > 2 8 Be 0.56417471823347 0.68582528176653 0.00000000000000 9.012 > 2 9 Be 0.43582528176653 0.31417471823347 0.00000000000000 9.012 > 3 10 Be 0.93582528176653 0.31417471823347 0.00000000000000 9.012 > 3 11 Be 0.43582528176653 0.81417471823347 0.00000000000000 9.012 > 3 12 Be 0.93582528176653 0.81417471823347 0.00000000000000 9.012 > 3 13 Be 0.31417471823347 0.06417471823347 0.00000000000000 9.012 > 4 14 Be 0.81417471823347 0.06417471823347 0.00000000000000 9.012 > 4 15 Be 0.31417471823347 0.56417471823347 0.00000000000000 9.012 > 4 16 Be 0.81417471823347 0.56417471823347 0.00000000000000 9.012 > 4 17 Be 0.43582528176653 0.18582528176653 0.50000000000000 9.012 > 1 18 Be 0.93582528176653 0.18582528176653 0.50000000000000 9.012 > 1 19 Be 0.43582528176653 0.68582528176653 0.50000000000000 9.012 > 1 20 Be 0.93582528176653 0.68582528176653 0.50000000000000 9.012 > 1 21 Be 0.31417471823347 0.43582528176653 0.50000000000000 9.012 > 2 22 Be 0.81417471823347 0.43582528176653 0.50000000000000 9.012 > 2 23 Be 0.31417471823347 0.93582528176653 0.50000000000000 9.012 > 2 24 Be 0.81417471823347 0.93582528176653 0.50000000000000 9.012 > 2 25 Be 0.18582528176653 0.06417471823347 0.50000000000000 9.012 > 3 26 Be 0.68582528176653 0.06417471823347 0.50000000000000 9.012 > 3 27 Be 0.18582528176653 0.56417471823347 0.50000000000000 9.012 > 3 28 Be 0.68582528176653 0.56417471823347 0.50000000000000 9.012 > 3 29 Be 0.06417471823347 0.31417471823347 0.50000000000000 9.012 > 4 30 Be 0.56417471823347 0.31417471823347 0.50000000000000 9.012 > 4 31 Be 0.06417471823347 0.81417471823347 0.50000000000000 9.012 > 4 32 Be 0.56417471823347 0.81417471823347 0.50000000000000 9.012 > 4 *33 N 0.33318219579135 0.41681780420865 0.00000000000000 14.007 > 5 34 N 0.83318219579135 0.41681780420865 0.00000000000000 14.007 > 5 35 N 0.33318219579135 0.91681780420865 0.00000000000000 14.007 > 5 36 N 0.83318219579135 0.91681780420865 0.00000000000000 14.007 > 5 37 N 0.41681780420865 0.16681780420865 0.00000000000000 14.007 > 6 38 N 0.91681780420865 0.16681780420865 0.00000000000000 14.007 > 6 39 N 0.41681780420865 0.66681780420865 0.00000000000000 14.007 > 6 40 N 0.91681780420865 0.66681780420865 0.00000000000000 14.007 > 6 41 N 0.16681780420865 0.08318219579135 0.00000000000000 14.007 > 7 42 N 0.66681780420865 0.08318219579135 0.00000000000000 14.007 > 7 43 N 0.16681780420865 0.58318219579135 0.00000000000000 14.007 > 7 44 N 0.66681780420865 0.58318219579135 0.00000000000000 14.007 > 7 45 N 0.08318219579135 0.33318219579135 0.00000000000000 14.007 > 8 46 N 0.58318219579135 0.33318219579135 0.00000000000000 14.007 > 8 47 N 0.08318219579135 0.83318219579135 0.00000000000000 14.007 > 8 48 N 0.58318219579135 0.83318219579135 0.00000000000000 14.007 > 8 49 N 0.08318219579135 0.16681780420865 0.50000000000000 14.007 > 5 50 N 0.58318219579135 0.16681780420865 0.50000000000000 14.007 > 5 51 N 0.08318219579135 0.66681780420865 0.50000000000000 14.007 > 5 52 N 0.58318219579135 0.66681780420865 0.50000000000000 14.007 > 5 53 N 0.16681780420865 0.41681780420865 0.50000000000000 14.007 > 6 54 N 0.66681780420865 0.41681780420865 0.50000000000000 14.007 > 6 55 N 0.16681780420865 0.91681780420865 0.50000000000000 14.007 > 6 56 N 0.66681780420865 0.91681780420865 0.50000000000000 14.007 > 6 57 N 0.41681780420865 0.33318219579135 0.50000000000000 14.007 > 7 58 N 0.91681780420865 0.33318219579135 0.50000000000000 14.007 > 7 59 N 0.41681780420865 0.83318219579135 0.50000000000000 14.007 > 7 60 N 0.91681780420865 0.83318219579135 0.50000000000000 14.007 > 7 61 N 0.33318219579135 0.08318219579135 0.50000000000000 14.007 > 8 62 N 0.83318219579135 0.08318219579135 0.50000000000000 14.007 > 8 63 N 0.33318219579135 0.58318219579135 0.50000000000000 14.007 > 8 64 N 0.83318219579135 0.58318219579135 0.50000000000000 14.007 > 8 *65 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 9 66 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 9 67 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 9 68 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 9 69 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 10 70 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 10 71 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 10 72 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 10 73 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 9 74 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 9 75 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 9 76 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 9 77 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 10 78 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 10 79 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 10 80 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5838196 0.0000000 0.0000000 0.0000000 5.5838196 0.0000000 0.0000000 0.0000000 6.0424861 -------------------------- Born effective charges -------------------------- 1 Be 2.0523632 0.1671825 0.0000000 0.1671825 2.0523632 0.0000000 0.0000000 0.0000000 0.3091704 2 Be 2.0523632 -0.1671825 0.0000000 -0.1671825 2.0523632 0.0000000 0.0000000 0.0000000 0.3091704 3 Be 2.0523632 -0.1671825 0.0000000 -0.1671825 2.0523632 0.0000000 0.0000000 0.0000000 0.3091704 4 Be 2.0523632 0.1671825 0.0000000 0.1671825 2.0523632 0.0000000 0.0000000 0.0000000 0.3091704 5 N -3.0894601 0.4217985 0.0000000 0.4217985 -3.0894601 0.0000000 0.0000000 0.0000000 -2.1272286 6 N -3.0894601 -0.4217985 0.0000000 -0.4217985 -3.0894601 0.0000000 0.0000000 0.0000000 -2.1272286 7 N -3.0894601 0.4217985 0.0000000 0.4217985 -3.0894601 0.0000000 0.0000000 0.0000000 -2.1272286 8 N -3.0894601 -0.4217985 0.0000000 -0.4217985 -3.0894601 0.0000000 0.0000000 0.0000000 -2.1272286 9 Ba 2.0741937 0.0000000 0.0000000 0.0000000 2.0741937 0.0000000 0.0000000 0.0000000 3.6361165 10 Ba 2.0741937 0.0000000 0.0000000 0.0000000 2.0741937 0.0000000 0.0000000 0.0000000 3.6361165 ---------------------------------------------------------------------------- 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: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 304 Number of blocks in projector: 304 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 70 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (304, 296), data: False |-- (34, 34), data: True |-- (70, 67), data: True |-- (90, 88), data: True |-- (110, 107), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.124 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.128 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 304 Number of blocks in projector: 304 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 70 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (304, 296), data: False |-- (34, 34), data: True |-- (70, 67), data: True |-- (90, 88), data: True |-- (110, 107), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:10:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:10:52]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.826579424999999 2.826579424999999 4.170253425000000 b 2.826579424999999 -2.826579424999999 4.170253425000000 c 2.826579424999999 2.826579424999999 -4.170253425000000 Atomic positions (fractional): 1 Be 0.87165056353306 0.37165056353306 0.24330112706612 9.012 2 Be 0.37165056353306 0.12834943646694 0.50000000000000 9.012 3 Be 0.62834943646694 0.87165056353306 0.50000000000000 9.012 4 Be 0.12834943646694 0.62834943646694 0.75669887293388 9.012 5 N 0.83363560841730 0.66636439158270 0.50000000000000 14.007 6 N 0.33363560841730 0.83363560841730 0.16727121683460 14.007 7 N 0.16636439158270 0.33363560841730 0.50000000000000 14.007 8 N 0.66636439158270 0.16636439158270 0.83272878316540 14.007 9 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 10 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.306317699999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.306317699999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.340506850000001 Atomic positions (fractional): 1 Be 0.18582528176653 0.43582528176653 0.00000000000000 9.012 > 1 2 Be 0.68582528176653 0.43582528176653 0.00000000000000 9.012 > 1 3 Be 0.18582528176653 0.93582528176653 0.00000000000000 9.012 > 1 4 Be 0.68582528176653 0.93582528176653 0.00000000000000 9.012 > 1 5 Be 0.06417471823347 0.18582528176653 0.00000000000000 9.012 > 5 6 Be 0.56417471823347 0.18582528176653 0.00000000000000 9.012 > 5 7 Be 0.06417471823347 0.68582528176653 0.00000000000000 9.012 > 5 8 Be 0.56417471823347 0.68582528176653 0.00000000000000 9.012 > 5 9 Be 0.43582528176653 0.31417471823347 0.00000000000000 9.012 > 9 10 Be 0.93582528176653 0.31417471823347 0.00000000000000 9.012 > 9 11 Be 0.43582528176653 0.81417471823347 0.00000000000000 9.012 > 9 12 Be 0.93582528176653 0.81417471823347 0.00000000000000 9.012 > 9 13 Be 0.31417471823347 0.06417471823347 0.00000000000000 9.012 > 13 14 Be 0.81417471823347 0.06417471823347 0.00000000000000 9.012 > 13 15 Be 0.31417471823347 0.56417471823347 0.00000000000000 9.012 > 13 16 Be 0.81417471823347 0.56417471823347 0.00000000000000 9.012 > 13 17 Be 0.43582528176653 0.18582528176653 0.50000000000000 9.012 > 1 18 Be 0.93582528176653 0.18582528176653 0.50000000000000 9.012 > 1 19 Be 0.43582528176653 0.68582528176653 0.50000000000000 9.012 > 1 20 Be 0.93582528176653 0.68582528176653 0.50000000000000 9.012 > 1 21 Be 0.31417471823347 0.43582528176653 0.50000000000000 9.012 > 5 22 Be 0.81417471823347 0.43582528176653 0.50000000000000 9.012 > 5 23 Be 0.31417471823347 0.93582528176653 0.50000000000000 9.012 > 5 24 Be 0.81417471823347 0.93582528176653 0.50000000000000 9.012 > 5 25 Be 0.18582528176653 0.06417471823347 0.50000000000000 9.012 > 9 26 Be 0.68582528176653 0.06417471823347 0.50000000000000 9.012 > 9 27 Be 0.18582528176653 0.56417471823347 0.50000000000000 9.012 > 9 28 Be 0.68582528176653 0.56417471823347 0.50000000000000 9.012 > 9 29 Be 0.06417471823347 0.31417471823347 0.50000000000000 9.012 > 13 30 Be 0.56417471823347 0.31417471823347 0.50000000000000 9.012 > 13 31 Be 0.06417471823347 0.81417471823347 0.50000000000000 9.012 > 13 32 Be 0.56417471823347 0.81417471823347 0.50000000000000 9.012 > 13 33 N 0.33318219579135 0.41681780420865 0.00000000000000 14.007 > 33 34 N 0.83318219579135 0.41681780420865 0.00000000000000 14.007 > 33 35 N 0.33318219579135 0.91681780420865 0.00000000000000 14.007 > 33 36 N 0.83318219579135 0.91681780420865 0.00000000000000 14.007 > 33 37 N 0.41681780420865 0.16681780420865 0.00000000000000 14.007 > 37 38 N 0.91681780420865 0.16681780420865 0.00000000000000 14.007 > 37 39 N 0.41681780420865 0.66681780420865 0.00000000000000 14.007 > 37 40 N 0.91681780420865 0.66681780420865 0.00000000000000 14.007 > 37 41 N 0.16681780420865 0.08318219579135 0.00000000000000 14.007 > 41 42 N 0.66681780420865 0.08318219579135 0.00000000000000 14.007 > 41 43 N 0.16681780420865 0.58318219579135 0.00000000000000 14.007 > 41 44 N 0.66681780420865 0.58318219579135 0.00000000000000 14.007 > 41 45 N 0.08318219579135 0.33318219579135 0.00000000000000 14.007 > 45 46 N 0.58318219579135 0.33318219579135 0.00000000000000 14.007 > 45 47 N 0.08318219579135 0.83318219579135 0.00000000000000 14.007 > 45 48 N 0.58318219579135 0.83318219579135 0.00000000000000 14.007 > 45 49 N 0.08318219579135 0.16681780420865 0.50000000000000 14.007 > 33 50 N 0.58318219579135 0.16681780420865 0.50000000000000 14.007 > 33 51 N 0.08318219579135 0.66681780420865 0.50000000000000 14.007 > 33 52 N 0.58318219579135 0.66681780420865 0.50000000000000 14.007 > 33 53 N 0.16681780420865 0.41681780420865 0.50000000000000 14.007 > 37 54 N 0.66681780420865 0.41681780420865 0.50000000000000 14.007 > 37 55 N 0.16681780420865 0.91681780420865 0.50000000000000 14.007 > 37 56 N 0.66681780420865 0.91681780420865 0.50000000000000 14.007 > 37 57 N 0.41681780420865 0.33318219579135 0.50000000000000 14.007 > 41 58 N 0.91681780420865 0.33318219579135 0.50000000000000 14.007 > 41 59 N 0.41681780420865 0.83318219579135 0.50000000000000 14.007 > 41 60 N 0.91681780420865 0.83318219579135 0.50000000000000 14.007 > 41 61 N 0.33318219579135 0.08318219579135 0.50000000000000 14.007 > 45 62 N 0.83318219579135 0.08318219579135 0.50000000000000 14.007 > 45 63 N 0.33318219579135 0.58318219579135 0.50000000000000 14.007 > 45 64 N 0.83318219579135 0.58318219579135 0.50000000000000 14.007 > 45 65 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 65 66 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 65 67 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 65 68 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 65 69 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 69 70 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 69 71 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 69 72 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 69 73 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 65 74 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 65 75 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 65 76 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 65 77 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 69 78 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 69 79 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 69 80 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5838196 0.0000000 0.0000000 0.0000000 5.5838196 0.0000000 0.0000000 0.0000000 6.0424861 -------------------------- Born effective charges -------------------------- 1 Be 2.0523632 0.1671825 0.0000000 0.1671825 2.0523632 0.0000000 0.0000000 0.0000000 0.3091704 2 Be 2.0523632 -0.1671825 0.0000000 -0.1671825 2.0523632 0.0000000 0.0000000 0.0000000 0.3091704 3 Be 2.0523632 -0.1671825 0.0000000 -0.1671825 2.0523632 0.0000000 0.0000000 0.0000000 0.3091704 4 Be 2.0523632 0.1671825 0.0000000 0.1671825 2.0523632 0.0000000 0.0000000 0.0000000 0.3091704 5 N -3.0894601 0.4217985 0.0000000 0.4217985 -3.0894601 0.0000000 0.0000000 0.0000000 -2.1272286 6 N -3.0894601 -0.4217985 0.0000000 -0.4217985 -3.0894601 0.0000000 0.0000000 0.0000000 -2.1272286 7 N -3.0894601 0.4217985 0.0000000 0.4217985 -3.0894601 0.0000000 0.0000000 0.0000000 -2.1272286 8 N -3.0894601 -0.4217985 0.0000000 -0.4217985 -3.0894601 0.0000000 0.0000000 0.0000000 -2.1272286 9 Ba 2.0741937 0.0000000 0.0000000 0.0000000 2.0741937 0.0000000 0.0000000 0.0000000 3.6361165 10 Ba 2.0741937 0.0000000 0.0000000 0.0000000 2.0741937 0.0000000 0.0000000 0.0000000 3.6361165 ---------------------------------------------------------------------------- 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[ 33, 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: 0.00000011 (xyy) 0.00000011 (xyy) 0.00000011 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 00:10:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:10:56]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.826579424999999 2.826579424999999 4.170253425000000 b 2.826579424999999 -2.826579424999999 4.170253425000000 c 2.826579424999999 2.826579424999999 -4.170253425000000 Atomic positions (fractional): 1 Be 0.87165056353306 0.37165056353306 0.24330112706612 9.012 2 Be 0.37165056353306 0.12834943646694 0.50000000000000 9.012 3 Be 0.62834943646694 0.87165056353306 0.50000000000000 9.012 4 Be 0.12834943646694 0.62834943646694 0.75669887293388 9.012 5 N 0.83363560841730 0.66636439158270 0.50000000000000 14.007 6 N 0.33363560841730 0.83363560841730 0.16727121683460 14.007 7 N 0.16636439158270 0.33363560841730 0.50000000000000 14.007 8 N 0.66636439158270 0.16636439158270 0.83272878316540 14.007 9 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 10 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.306317699999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.306317699999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.340506850000001 Atomic positions (fractional): 1 Be 0.18582528176653 0.43582528176653 0.00000000000000 9.012 > 1 2 Be 0.68582528176653 0.43582528176653 0.00000000000000 9.012 > 1 3 Be 0.18582528176653 0.93582528176653 0.00000000000000 9.012 > 1 4 Be 0.68582528176653 0.93582528176653 0.00000000000000 9.012 > 1 5 Be 0.06417471823347 0.18582528176653 0.00000000000000 9.012 > 5 6 Be 0.56417471823347 0.18582528176653 0.00000000000000 9.012 > 5 7 Be 0.06417471823347 0.68582528176653 0.00000000000000 9.012 > 5 8 Be 0.56417471823347 0.68582528176653 0.00000000000000 9.012 > 5 9 Be 0.43582528176653 0.31417471823347 0.00000000000000 9.012 > 9 10 Be 0.93582528176653 0.31417471823347 0.00000000000000 9.012 > 9 11 Be 0.43582528176653 0.81417471823347 0.00000000000000 9.012 > 9 12 Be 0.93582528176653 0.81417471823347 0.00000000000000 9.012 > 9 13 Be 0.31417471823347 0.06417471823347 0.00000000000000 9.012 > 13 14 Be 0.81417471823347 0.06417471823347 0.00000000000000 9.012 > 13 15 Be 0.31417471823347 0.56417471823347 0.00000000000000 9.012 > 13 16 Be 0.81417471823347 0.56417471823347 0.00000000000000 9.012 > 13 17 Be 0.43582528176653 0.18582528176653 0.50000000000000 9.012 > 1 18 Be 0.93582528176653 0.18582528176653 0.50000000000000 9.012 > 1 19 Be 0.43582528176653 0.68582528176653 0.50000000000000 9.012 > 1 20 Be 0.93582528176653 0.68582528176653 0.50000000000000 9.012 > 1 21 Be 0.31417471823347 0.43582528176653 0.50000000000000 9.012 > 5 22 Be 0.81417471823347 0.43582528176653 0.50000000000000 9.012 > 5 23 Be 0.31417471823347 0.93582528176653 0.50000000000000 9.012 > 5 24 Be 0.81417471823347 0.93582528176653 0.50000000000000 9.012 > 5 25 Be 0.18582528176653 0.06417471823347 0.50000000000000 9.012 > 9 26 Be 0.68582528176653 0.06417471823347 0.50000000000000 9.012 > 9 27 Be 0.18582528176653 0.56417471823347 0.50000000000000 9.012 > 9 28 Be 0.68582528176653 0.56417471823347 0.50000000000000 9.012 > 9 29 Be 0.06417471823347 0.31417471823347 0.50000000000000 9.012 > 13 30 Be 0.56417471823347 0.31417471823347 0.50000000000000 9.012 > 13 31 Be 0.06417471823347 0.81417471823347 0.50000000000000 9.012 > 13 32 Be 0.56417471823347 0.81417471823347 0.50000000000000 9.012 > 13 33 N 0.33318219579135 0.41681780420865 0.00000000000000 14.007 > 33 34 N 0.83318219579135 0.41681780420865 0.00000000000000 14.007 > 33 35 N 0.33318219579135 0.91681780420865 0.00000000000000 14.007 > 33 36 N 0.83318219579135 0.91681780420865 0.00000000000000 14.007 > 33 37 N 0.41681780420865 0.16681780420865 0.00000000000000 14.007 > 37 38 N 0.91681780420865 0.16681780420865 0.00000000000000 14.007 > 37 39 N 0.41681780420865 0.66681780420865 0.00000000000000 14.007 > 37 40 N 0.91681780420865 0.66681780420865 0.00000000000000 14.007 > 37 41 N 0.16681780420865 0.08318219579135 0.00000000000000 14.007 > 41 42 N 0.66681780420865 0.08318219579135 0.00000000000000 14.007 > 41 43 N 0.16681780420865 0.58318219579135 0.00000000000000 14.007 > 41 44 N 0.66681780420865 0.58318219579135 0.00000000000000 14.007 > 41 45 N 0.08318219579135 0.33318219579135 0.00000000000000 14.007 > 45 46 N 0.58318219579135 0.33318219579135 0.00000000000000 14.007 > 45 47 N 0.08318219579135 0.83318219579135 0.00000000000000 14.007 > 45 48 N 0.58318219579135 0.83318219579135 0.00000000000000 14.007 > 45 49 N 0.08318219579135 0.16681780420865 0.50000000000000 14.007 > 33 50 N 0.58318219579135 0.16681780420865 0.50000000000000 14.007 > 33 51 N 0.08318219579135 0.66681780420865 0.50000000000000 14.007 > 33 52 N 0.58318219579135 0.66681780420865 0.50000000000000 14.007 > 33 53 N 0.16681780420865 0.41681780420865 0.50000000000000 14.007 > 37 54 N 0.66681780420865 0.41681780420865 0.50000000000000 14.007 > 37 55 N 0.16681780420865 0.91681780420865 0.50000000000000 14.007 > 37 56 N 0.66681780420865 0.91681780420865 0.50000000000000 14.007 > 37 57 N 0.41681780420865 0.33318219579135 0.50000000000000 14.007 > 41 58 N 0.91681780420865 0.33318219579135 0.50000000000000 14.007 > 41 59 N 0.41681780420865 0.83318219579135 0.50000000000000 14.007 > 41 60 N 0.91681780420865 0.83318219579135 0.50000000000000 14.007 > 41 61 N 0.33318219579135 0.08318219579135 0.50000000000000 14.007 > 45 62 N 0.83318219579135 0.08318219579135 0.50000000000000 14.007 > 45 63 N 0.33318219579135 0.58318219579135 0.50000000000000 14.007 > 45 64 N 0.83318219579135 0.58318219579135 0.50000000000000 14.007 > 45 65 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 65 66 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 65 67 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 65 68 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 65 69 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 69 70 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 69 71 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 69 72 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 69 73 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 65 74 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 65 75 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 65 76 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 65 77 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 69 78 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 69 79 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 69 80 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5838196 0.0000000 0.0000000 0.0000000 5.5838196 0.0000000 0.0000000 0.0000000 6.0424861 -------------------------- Born effective charges -------------------------- 1 Be 2.0523632 0.1671825 0.0000000 0.1671825 2.0523632 0.0000000 0.0000000 0.0000000 0.3091704 2 Be 2.0523632 -0.1671825 0.0000000 -0.1671825 2.0523632 0.0000000 0.0000000 0.0000000 0.3091704 3 Be 2.0523632 -0.1671825 0.0000000 -0.1671825 2.0523632 0.0000000 0.0000000 0.0000000 0.3091704 4 Be 2.0523632 0.1671825 0.0000000 0.1671825 2.0523632 0.0000000 0.0000000 0.0000000 0.3091704 5 N -3.0894601 0.4217985 0.0000000 0.4217985 -3.0894601 0.0000000 0.0000000 0.0000000 -2.1272286 6 N -3.0894601 -0.4217985 0.0000000 -0.4217985 -3.0894601 0.0000000 0.0000000 0.0000000 -2.1272286 7 N -3.0894601 0.4217985 0.0000000 0.4217985 -3.0894601 0.0000000 0.0000000 0.0000000 -2.1272286 8 N -3.0894601 -0.4217985 0.0000000 -0.4217985 -3.0894601 0.0000000 0.0000000 0.0000000 -2.1272286 9 Ba 2.0741937 0.0000000 0.0000000 0.0000000 2.0741937 0.0000000 0.0000000 0.0000000 3.6361165 10 Ba 2.0741937 0.0000000 0.0000000 0.0000000 2.0741937 0.0000000 0.0000000 0.0000000 3.6361165 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000011 (xyy) 0.00000011 (xyy) 0.00000011 (xyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... Generalized regular grid: [ 3 9 36 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 6 6 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.81, Number of G-points: 299, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 105 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 2.602 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.917 ( 0.000 0.000 0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 5.340 ( 0.000 0.000 0.000) 0.000 5.340 ( 0.000 0.000 0.000) 0.000 6.623 ( 0.000 0.000 0.000) 0.000 8.177 ( 0.000 0.000 0.000) 0.000 16.494 ( 0.000 0.000 0.000) 0.000 16.494 ( 0.000 0.000 0.000) 0.000 16.746 ( 0.000 0.000 0.000) 0.000 17.284 ( 0.000 0.000 0.000) 0.000 17.284 ( 0.000 0.000 0.000) 0.000 18.305 ( 0.000 0.000 0.000) 0.000 18.408 ( 0.000 0.000 0.000) 0.000 18.879 ( 0.000 0.000 0.000) 0.000 20.023 ( 0.000 0.000 0.000) 0.000 20.081 ( 0.000 0.000 0.000) 0.000 23.663 ( 0.000 0.000 0.000) 0.000 23.663 ( 0.000 0.000 0.000) 0.000 23.912 ( 0.000 0.000 0.000) 0.000 26.396 ( 0.000 0.000 0.000) 0.000 26.396 ( 0.000 0.000 0.000) 0.000 29.067 ( 0.000 0.000 0.000) 0.000 30.234 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( -0.000 7.723 16.602) 18.310 2.513 ( 0.000 15.109 1.596) 15.193 2.684 ( -0.000 -0.554 1.300) 1.413 2.911 ( -0.000 6.347 6.088) 8.794 3.200 ( 0.000 7.832 3.455) 8.560 3.204 ( -0.000 7.803 10.295) 12.918 5.334 ( -0.000 7.507 21.066) 22.364 5.802 ( 0.000 21.868 -9.711) 23.927 6.103 ( -0.000 -11.587 24.997) 27.552 6.506 ( -0.000 -7.152 -0.787) 7.195 7.288 ( 0.000 57.609 0.338) 57.610 8.472 ( 0.000 52.749 -2.387) 52.803 10.285 ( 0.000 59.079 -4.016) 59.215 14.509 ( -0.000 -35.929 1.000) 35.943 14.817 ( -0.000 -76.561 0.388) 76.562 15.534 ( -0.000 -40.870 3.428) 41.014 16.447 ( 0.000 -0.306 -0.639) 0.708 16.477 ( 0.000 -0.085 -1.493) 1.496 18.542 ( 0.000 8.265 -2.829) 8.735 18.851 ( -0.000 -7.982 5.750) 9.838 20.023 ( 0.000 1.085 -0.207) 1.104 20.071 ( -0.000 -1.054 0.085) 1.057 20.661 ( 0.000 28.578 -5.363) 29.077 21.625 ( -0.000 -19.459 3.298) 19.736 24.575 ( 0.000 20.285 -2.103) 20.394 25.458 ( -0.000 -9.314 2.404) 9.619 27.390 ( 0.000 41.528 -0.450) 41.530 28.938 ( 0.000 16.011 -38.456) 41.656 29.136 ( -0.000 -3.604 3.174) 4.802 29.593 ( -0.000 -18.574 -1.933) 18.674 ======================= Grid point 3 (3/105) ======================= q-point: (-0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( -0.966 -19.192 -15.247) 24.530 2.090 ( 0.914 -12.774 -21.960) 25.422 2.730 ( 2.723 0.874 -3.750) 4.716 2.810 ( 5.624 -9.563 -6.970) 13.102 3.062 ( 0.205 -4.009 -3.683) 5.448 3.116 ( 6.574 -9.718 -14.459) 18.620 5.172 ( 2.265 -7.957 -12.936) 15.355 5.486 ( 10.032 -20.464 4.668) 23.264 5.877 ( -10.294 -38.397 -0.055) 39.753 6.387 ( -7.867 14.367 -33.714) 37.483 6.601 ( -1.576 4.022 -0.643) 4.368 8.173 ( 59.769 -50.622 5.474) 78.517 9.420 ( 18.727 -47.861 1.593) 51.419 14.605 ( -60.511 60.967 0.179) 85.899 16.108 ( -14.910 31.489 -4.813) 35.171 16.437 ( -0.514 0.274 0.780) 0.974 16.499 ( 2.501 0.106 2.217) 3.343 16.637 ( 20.135 42.186 -2.452) 46.809 18.420 ( 2.194 -5.715 2.125) 6.480 18.987 ( -3.494 8.130 -6.886) 11.213 19.883 ( -0.467 -24.914 3.064) 25.106 20.062 ( -0.868 -5.548 0.117) 5.616 20.114 ( 1.934 -2.344 0.493) 3.079 22.040 ( -8.469 29.685 0.894) 30.882 24.155 ( -2.112 -19.364 -0.528) 19.486 25.654 ( 18.988 -14.379 3.616) 24.091 26.533 ( -7.427 -19.705 1.443) 21.107 28.427 ( -5.480 -14.338 25.992) 30.186 29.149 ( 12.898 -13.135 20.111) 27.264 30.137 ( 15.295 2.688 -0.225) 15.531 ======================= Grid point 4 (4/105) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 20.040 20.040 0.000) 28.342 0.913 ( 22.626 22.626 0.000) 31.998 2.088 ( 40.808 40.808 0.000) 57.712 2.569 ( -1.259 -1.259 0.000) 1.780 2.715 ( 3.899 3.899 0.000) 5.515 2.947 ( 1.655 1.655 0.000) 2.341 4.518 ( -5.124 -5.124 0.000) 7.246 5.152 ( 16.709 16.709 0.000) 23.630 5.156 ( 9.301 9.301 0.000) 13.153 5.449 ( 6.605 6.605 0.000) 9.340 6.619 ( -0.430 -0.430 0.000) 0.608 7.320 ( 45.675 45.675 0.000) 64.594 8.698 ( 24.861 24.861 0.000) 35.159 15.823 ( -59.062 -59.062 0.000) 83.526 16.433 ( -15.432 -15.432 0.000) 21.824 16.472 ( -0.991 -0.991 0.000) 1.401 16.525 ( 1.534 1.534 0.000) 2.170 17.117 ( -8.487 -8.487 0.000) 12.002 18.373 ( 3.268 3.268 0.000) 4.621 18.840 ( -1.884 -1.884 0.000) 2.664 19.396 ( 23.826 23.826 0.000) 33.696 20.022 ( 0.152 0.152 0.000) 0.215 20.104 ( 1.082 1.082 0.000) 1.530 22.780 ( -27.954 -27.954 0.000) 39.533 23.823 ( 7.365 7.365 0.000) 10.415 25.209 ( 31.826 31.826 0.000) 45.009 26.404 ( 0.286 0.286 0.000) 0.405 28.955 ( -9.523 -9.523 0.000) 13.468 30.160 ( -0.335 -0.335 0.000) 0.474 30.681 ( 0.753 0.753 0.000) 1.065 ======================= Grid point 5 (5/105) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 2.550 7.622 9.500) 12.444 2.602 ( 0.759 -1.373 -4.032) 4.326 2.733 ( -8.606 12.036 4.699) 15.525 2.947 ( -1.755 -1.361 1.351) 2.599 3.346 ( -0.857 9.411 0.846) 9.487 3.429 ( 7.097 3.436 1.164) 7.970 5.387 ( -0.577 0.001 30.020) 30.026 5.990 ( -4.674 5.192 5.496) 8.889 6.250 ( 2.948 0.727 -7.734) 8.308 6.386 ( 3.467 7.898 -9.376) 12.740 8.177 ( -14.133 61.380 1.312) 62.999 9.179 ( 12.321 -27.520 -0.991) 30.169 11.874 ( 23.915 66.437 -2.812) 70.666 12.849 ( -24.594 -34.547 0.636) 42.412 14.581 ( 25.969 -29.647 1.747) 39.451 14.703 ( -4.840 -27.762 -0.003) 28.181 16.437 ( 0.320 -0.002 0.796) 0.858 16.506 ( 3.194 -1.031 -1.729) 3.776 18.695 ( -0.484 -5.931 4.090) 7.221 18.719 ( 0.381 7.513 -3.150) 8.156 20.058 ( 1.432 0.714 -0.215) 1.614 20.060 ( 1.617 -1.007 0.436) 1.954 20.970 ( -14.242 18.722 -3.290) 23.752 21.178 ( -9.908 -17.012 2.575) 19.855 25.016 ( 2.021 21.136 -0.044) 21.232 25.367 ( 15.076 -16.072 0.516) 22.042 27.713 ( -31.406 24.071 -4.556) 39.831 28.006 ( -47.094 -20.471 0.441) 51.353 29.775 ( 37.868 -14.697 1.142) 40.636 29.798 ( 31.775 8.685 -14.095) 35.830 ======================= Grid point 6 (6/105) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 2.097 4.848 4.709) 7.076 2.589 ( 0.739 -0.467 -4.609) 4.691 2.768 ( -5.761 5.233 3.707) 8.621 2.865 ( -3.743 0.607 0.447) 3.818 3.498 ( -3.675 9.751 -1.640) 10.549 3.564 ( 4.746 -1.295 -8.552) 9.866 5.396 ( 2.113 -0.161 26.541) 26.625 6.017 ( -5.960 6.951 2.089) 9.392 6.049 ( -1.449 -10.005 -1.746) 10.259 6.799 ( 3.980 13.487 -20.844) 25.144 8.041 ( -4.606 -67.832 -1.939) 68.016 9.278 ( -0.335 62.537 1.598) 62.559 12.246 ( 11.331 -46.225 1.762) 47.626 12.672 ( 17.719 -14.931 -0.993) 23.193 14.512 ( -12.736 9.265 0.788) 15.769 15.124 ( 17.276 51.462 -2.143) 54.327 16.461 ( 1.677 0.063 2.450) 2.970 16.547 ( 4.089 -2.362 -2.343) 5.272 18.572 ( 0.766 -5.635 3.522) 6.689 18.866 ( -1.379 7.020 -3.931) 8.164 20.067 ( 2.946 -1.462 1.064) 3.457 20.139 ( 3.278 1.471 -0.773) 3.675 20.604 ( -10.602 -16.912 1.588) 20.024 20.971 ( -17.417 14.778 -1.005) 22.863 25.089 ( 2.579 -22.342 0.484) 22.496 25.547 ( -3.238 18.381 0.666) 18.676 26.881 ( -18.492 -12.316 4.188) 22.610 27.380 ( -32.961 8.679 -6.313) 34.664 30.080 ( 33.658 -22.916 4.698) 40.989 30.567 ( 25.240 4.270 -4.844) 26.053 ======================= Grid point 8 (7/105) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 14.336 14.336 0.000) 20.274 1.693 ( 15.871 15.871 0.000) 22.444 2.544 ( 0.295 0.295 0.000) 0.417 2.801 ( 0.290 0.290 0.000) 0.410 3.054 ( 3.691 3.691 0.000) 5.220 3.195 ( 18.447 18.447 0.000) 26.087 4.402 ( -0.686 -0.686 0.000) 0.970 5.475 ( 6.360 6.360 0.000) 8.995 5.964 ( 20.490 20.490 0.000) 28.978 5.983 ( 23.103 23.103 0.000) 32.672 6.564 ( -2.624 -2.624 0.000) 3.711 9.621 ( 62.736 62.736 0.000) 88.723 9.959 ( 37.142 37.142 0.000) 52.527 13.399 ( -59.191 -59.191 0.000) 83.708 15.591 ( -26.470 -26.470 0.000) 37.434 16.433 ( -0.779 -0.779 0.000) 1.102 16.611 ( 2.726 2.726 0.000) 3.855 16.627 ( -16.239 -16.239 0.000) 22.966 18.536 ( 4.618 4.618 0.000) 6.531 18.744 ( -2.730 -2.730 0.000) 3.861 20.051 ( 10.539 10.539 0.000) 14.905 20.059 ( 1.901 1.901 0.000) 2.688 20.147 ( 0.866 0.866 0.000) 1.225 21.761 ( -23.552 -23.552 0.000) 33.308 24.156 ( 8.539 8.539 0.000) 12.076 26.330 ( 23.212 23.212 0.000) 32.827 26.406 ( -0.301 -0.301 0.000) 0.425 28.124 ( -30.938 -30.938 0.000) 43.753 30.373 ( 9.656 9.656 0.000) 13.656 30.762 ( 3.807 3.807 0.000) 5.385 ======================= Grid point 9 (8/105) ======================= q-point: (-0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 9.085 9.085 0.000) 12.848 2.132 ( 6.971 6.971 0.000) 9.859 2.570 ( 0.190 0.190 0.000) 0.268 2.765 ( -1.626 -1.626 0.000) 2.300 3.208 ( 3.641 3.641 0.000) 5.150 3.719 ( 9.340 9.340 0.000) 13.208 4.459 ( 3.217 3.217 0.000) 4.549 5.635 ( 1.889 1.889 0.000) 2.671 6.412 ( -4.778 -4.778 0.000) 6.757 6.803 ( 17.191 17.191 0.000) 24.312 7.019 ( 30.961 30.961 0.000) 43.786 10.347 ( -40.708 -40.708 0.000) 57.570 11.472 ( 38.216 38.216 0.000) 54.046 12.874 ( 46.201 46.201 0.000) 65.338 14.444 ( -30.234 -30.234 0.000) 42.757 15.860 ( -22.360 -22.360 0.000) 31.622 16.422 ( 0.181 0.181 0.000) 0.256 16.725 ( 2.810 2.810 0.000) 3.974 18.619 ( -1.994 -1.994 0.000) 2.820 18.730 ( 3.462 3.462 0.000) 4.896 20.160 ( 2.601 2.601 0.000) 3.678 20.163 ( 0.276 0.276 0.000) 0.390 20.318 ( 4.164 4.164 0.000) 5.889 20.971 ( -15.943 -15.943 0.000) 22.547 24.437 ( 5.400 5.400 0.000) 7.636 26.381 ( -0.876 -0.876 0.000) 1.238 26.449 ( -31.641 -31.641 0.000) 44.748 27.240 ( 3.541 3.541 0.000) 5.007 30.769 ( 9.164 9.164 0.000) 12.960 30.978 ( 6.545 6.545 0.000) 9.256 ======================= Grid point 10 (9/105) ======================= q-point: (-0.67 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 0.171 -0.171 0.631) 0.676 2.619 ( -1.470 1.470 -3.687) 4.233 2.739 ( 0.713 -0.713 -0.877) 1.336 2.844 ( -5.628 5.628 6.589) 10.333 3.559 ( -6.706 6.706 -4.631) 10.554 3.595 ( 1.919 -1.919 -11.968) 12.272 5.428 ( 2.037 -2.037 25.064) 25.229 5.914 ( 4.685 -4.685 -4.208) 7.849 6.029 ( -7.372 7.372 4.138) 11.217 6.978 ( -4.713 4.713 -22.729) 23.686 7.209 ( 34.048 -34.048 -2.582) 48.221 10.204 ( -43.214 43.214 2.309) 61.158 11.504 ( 39.477 -39.477 -0.378) 55.830 12.754 ( 49.052 -49.052 1.259) 69.381 14.470 ( -34.556 34.556 -0.302) 48.870 15.996 ( -23.890 23.890 -2.235) 33.860 16.485 ( 0.908 -0.908 3.262) 3.506 16.565 ( 3.663 -3.663 -2.658) 5.822 18.520 ( 3.157 -3.157 2.968) 5.361 18.923 ( -4.256 4.256 -4.008) 7.232 20.127 ( 1.565 -1.565 0.668) 2.312 20.211 ( 1.092 -1.092 -0.723) 1.705 20.237 ( 7.001 -7.001 1.360) 9.994 20.940 ( -15.349 15.349 0.423) 21.711 24.737 ( 6.473 -6.473 -4.205) 10.074 25.684 ( -10.070 10.070 12.000) 18.623 26.854 ( 7.681 -7.681 -8.948) 14.074 26.935 ( -22.176 22.176 1.910) 31.420 30.186 ( 28.987 -28.987 5.384) 41.346 30.866 ( 9.600 -9.600 -1.889) 13.708 ======================= Grid point 13 (10/105) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 6.905 6.905 0.000) 9.765 2.295 ( 1.835 1.835 0.000) 2.595 2.503 ( -3.816 -3.816 0.000) 5.397 2.709 ( -0.899 -0.899 0.000) 1.271 3.312 ( 1.427 1.427 0.000) 2.017 3.964 ( 3.196 3.196 0.000) 4.519 4.594 ( 2.532 2.532 0.000) 3.581 5.657 ( -0.173 -0.173 0.000) 0.245 6.245 ( -2.796 -2.796 0.000) 3.955 7.268 ( 6.076 6.076 0.000) 8.592 8.092 ( 18.225 18.225 0.000) 25.774 8.880 ( -22.841 -22.841 0.000) 32.302 12.785 ( 23.685 23.685 0.000) 33.495 13.446 ( -15.439 -15.439 0.000) 21.834 14.519 ( 25.681 25.681 0.000) 36.318 14.968 ( -19.340 -19.340 0.000) 27.351 16.435 ( 0.316 0.316 0.000) 0.447 16.809 ( 1.224 1.224 0.000) 1.731 18.552 ( -0.972 -0.972 0.000) 1.374 18.837 ( 1.511 1.511 0.000) 2.137 20.157 ( -0.176 -0.176 0.000) 0.249 20.252 ( 1.377 1.377 0.000) 1.947 20.438 ( 1.976 1.976 0.000) 2.795 20.553 ( -5.119 -5.119 0.000) 7.239 24.574 ( 1.659 1.659 0.000) 2.346 25.207 ( -21.249 -21.249 0.000) 30.051 26.351 ( -0.474 -0.474 0.000) 0.670 27.432 ( 2.638 2.638 0.000) 3.730 31.020 ( 3.215 3.215 0.000) 4.547 31.203 ( 3.690 3.690 0.000) 5.218 ======================= Grid point 27 (11/105) ======================= q-point: (-0.14 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 0.000 -19.067 -30.830) 36.249 1.199 ( -0.000 -41.760 -13.645) 43.933 1.571 ( -0.000 -45.976 -24.609) 52.147 2.695 ( 0.000 -0.328 -6.613) 6.621 2.736 ( 0.000 -4.148 -8.591) 9.540 2.922 ( -0.000 -2.389 0.671) 2.481 4.872 ( 0.000 -1.344 -6.206) 6.350 4.997 ( -0.000 -15.570 -1.813) 15.675 5.531 ( 0.000 -14.763 -17.635) 22.998 5.555 ( -0.000 -24.012 1.681) 24.071 6.635 ( 0.000 0.638 -1.223) 1.380 7.360 ( 0.000 48.552 -45.665) 66.653 8.482 ( -0.000 -29.592 0.454) 29.595 16.480 ( -0.000 0.454 1.000) 1.098 16.489 ( -0.000 -0.539 1.100) 1.225 16.614 ( 0.000 55.085 2.431) 55.139 16.636 ( 0.000 16.687 -4.819) 17.369 16.999 ( 0.000 29.834 -1.027) 29.852 18.331 ( -0.000 -3.497 0.933) 3.619 18.959 ( -0.000 -17.161 -3.475) 17.509 19.291 ( 0.000 -11.717 -9.329) 14.977 20.028 ( -0.000 -0.659 0.008) 0.659 20.084 ( -0.000 -0.630 0.451) 0.774 22.798 ( 0.000 44.243 -0.155) 44.243 23.984 ( -0.000 -13.248 5.447) 14.324 24.816 ( -0.000 -47.731 0.940) 47.740 26.387 ( -0.000 -2.274 0.801) 2.411 28.470 ( -0.000 -103.360 108.180) 149.620 29.102 ( -0.000 -1.895 -1.115) 2.199 30.158 ( 0.000 7.465 0.194) 7.467 ======================= Grid point 28 (12/105) ======================= q-point: ( 0.19 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -0.000 17.341 23.084) 28.871 1.948 ( 0.000 32.610 5.622) 33.091 2.409 ( 0.000 34.379 6.448) 34.978 2.688 ( -0.000 -0.946 3.210) 3.346 2.836 ( -0.000 6.085 9.335) 11.143 3.000 ( 0.000 5.614 1.236) 5.748 4.852 ( -0.000 -3.284 22.173) 22.415 5.416 ( 0.000 25.747 -1.250) 25.777 5.639 ( -0.000 0.736 31.774) 31.783 6.251 ( 0.000 45.823 -0.741) 45.829 6.604 ( -0.000 -2.717 0.441) 2.752 7.465 ( 0.000 44.743 0.857) 44.751 9.278 ( 0.000 49.267 -1.634) 49.294 15.464 ( -0.000 -57.586 -0.277) 57.587 16.124 ( -0.000 -50.912 0.077) 50.912 16.180 ( -0.000 -36.359 4.044) 36.583 16.472 ( 0.000 -0.611 -0.724) 0.948 16.501 ( 0.000 0.382 -1.013) 1.083 18.432 ( 0.000 6.691 -1.229) 6.803 18.877 ( -0.000 -6.841 6.684) 9.564 19.953 ( 0.000 16.992 -1.091) 17.027 20.088 ( -0.000 -0.404 -0.214) 0.457 20.128 ( 0.000 23.824 -1.967) 23.905 22.061 ( -0.000 -30.528 1.057) 30.546 24.251 ( 0.000 15.573 -1.761) 15.672 25.459 ( 0.000 12.549 -0.167) 12.550 26.651 ( 0.000 29.035 -0.322) 29.037 29.131 ( -0.000 0.377 0.985) 1.055 29.584 ( 0.000 22.265 -65.945) 69.602 29.946 ( -0.000 -13.001 -2.042) 13.161 ======================= Grid point 29 (13/105) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( 0.000 -2.843 -9.318) 9.742 2.490 ( -0.000 3.539 5.717) 6.724 2.875 ( -0.000 -7.859 -1.351) 7.974 3.006 ( 0.000 5.164 -3.061) 6.003 3.366 ( -0.000 -4.330 0.233) 4.336 3.431 ( 0.000 1.875 -5.770) 6.067 5.818 ( -0.000 -11.122 21.832) 24.502 5.884 ( 0.000 -7.980 -15.916) 17.805 6.274 ( 0.000 10.712 -16.011) 19.264 6.302 ( 0.000 9.237 2.668) 9.614 8.394 ( -0.000 -48.552 -1.426) 48.573 8.984 ( 0.000 4.471 1.278) 4.650 11.558 ( -0.000 -79.804 3.124) 79.865 13.216 ( 0.000 85.487 -1.170) 85.495 14.252 ( -0.000 -8.443 -1.296) 8.542 14.764 ( 0.000 38.748 -0.720) 38.755 16.442 ( -0.000 -0.396 -0.200) 0.444 16.447 ( -0.000 0.083 1.041) 1.044 18.634 ( -0.000 -8.234 4.196) 9.242 18.799 ( 0.000 8.429 -5.056) 9.829 20.036 ( -0.000 -0.913 0.402) 0.997 20.055 ( 0.000 0.995 -0.296) 1.038 21.020 ( -0.000 -20.325 5.736) 21.119 21.372 ( 0.000 16.274 -5.080) 17.048 24.919 ( -0.000 -19.537 3.516) 19.851 25.274 ( 0.000 16.006 -4.196) 16.547 28.164 ( -0.000 -35.225 -1.659) 35.264 28.593 ( -0.000 0.680 14.811) 14.827 29.166 ( 0.000 3.901 -8.879) 9.698 29.187 ( 0.000 12.846 4.917) 13.755 ======================= Grid point 30 (14/105) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( -0.786 -5.701 -10.460) 11.939 2.544 ( 1.934 -2.222 -2.027) 3.576 2.703 ( -2.266 -2.207 -4.447) 5.457 3.056 ( -1.882 3.280 -4.868) 6.164 3.266 ( -0.333 -5.754 -7.671) 9.595 3.482 ( 3.942 -1.306 -9.696) 10.548 5.599 ( 2.452 -11.117 3.713) 11.975 5.678 ( 3.988 -14.194 -0.065) 14.744 6.412 ( -6.740 11.346 -1.332) 13.263 6.614 ( -0.724 14.830 -21.232) 25.908 6.944 ( -20.149 -61.376 -0.567) 64.602 9.081 ( 50.696 -36.372 1.520) 62.412 10.459 ( 25.428 -63.811 3.649) 68.788 13.530 ( -59.354 44.352 -0.086) 74.094 15.436 ( -5.768 42.301 -1.228) 42.711 15.647 ( 29.277 58.390 -3.758) 65.426 16.437 ( 0.812 -0.938 -0.084) 1.244 16.470 ( 2.091 -0.329 2.349) 3.162 18.493 ( 1.254 -6.877 3.175) 7.677 18.950 ( -1.682 7.968 -5.438) 9.792 20.020 ( 0.700 -1.873 0.806) 2.156 20.095 ( 2.117 0.736 -0.295) 2.261 20.451 ( -8.370 -25.287 3.988) 26.933 21.582 ( -11.547 19.180 -2.103) 22.486 24.566 ( 2.827 -21.389 0.217) 21.576 25.656 ( 12.785 6.921 -0.496) 14.546 27.005 ( -24.159 -30.963 5.864) 39.708 28.269 ( -24.642 0.317 5.472) 25.245 29.113 ( 21.984 -18.142 12.590) 31.160 30.057 ( 28.542 7.124 -1.715) 29.468 ======================= Grid point 32 (15/105) ======================= q-point: ( 0.19 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 4.878 14.756 12.365) 19.860 2.287 ( -12.130 23.416 4.985) 26.839 2.655 ( -0.549 -0.261 1.449) 1.572 2.865 ( -1.720 3.767 2.366) 4.769 3.138 ( 1.413 8.627 1.265) 8.833 3.203 ( 13.596 14.157 3.154) 19.880 4.771 ( -1.779 -0.603 28.660) 28.722 5.708 ( -1.782 7.459 9.932) 12.548 6.082 ( 11.716 26.116 -5.862) 29.218 6.509 ( -0.960 -5.966 -0.664) 6.079 6.922 ( -21.882 60.238 0.440) 64.091 9.139 ( 48.831 30.861 -0.971) 57.774 10.599 ( 24.255 65.610 -2.463) 69.993 13.526 ( -57.769 -45.213 0.091) 73.359 15.362 ( -12.034 -36.643 1.691) 38.605 15.557 ( 35.641 -58.978 0.775) 68.915 16.437 ( -0.991 -0.620 -0.029) 1.170 16.550 ( 3.789 -0.089 -1.261) 3.994 18.599 ( 1.121 8.267 -1.569) 8.489 18.741 ( -1.003 -5.672 3.639) 6.813 20.037 ( 1.272 1.612 -0.138) 2.058 20.084 ( 1.493 -1.614 0.195) 2.207 20.589 ( -13.013 26.001 -2.148) 29.155 21.519 ( -6.868 -22.456 0.828) 23.497 24.570 ( -4.037 22.925 -0.049) 23.278 25.646 ( 20.637 -12.191 0.076) 23.969 27.193 ( -16.338 35.185 -2.565) 38.877 28.409 ( -44.025 -18.315 -1.279) 47.700 30.012 ( 26.088 -8.765 -0.416) 27.524 30.118 ( 25.168 1.039 -27.174) 37.053 ======================= Grid point 33 (16/105) ======================= q-point: ( 0.19 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 4.856 10.688 7.263) 13.805 2.450 ( -8.340 13.900 4.215) 16.749 2.648 ( -0.420 0.131 0.856) 0.963 2.837 ( -4.884 1.009 2.001) 5.374 3.313 ( -2.067 10.406 -1.354) 10.695 3.636 ( 10.266 5.237 -2.557) 11.804 4.803 ( -0.143 5.197 23.951) 24.509 5.793 ( -4.448 6.552 3.976) 8.861 6.309 ( -1.460 -9.188 -1.967) 9.509 6.796 ( 10.753 19.213 -10.160) 24.249 7.913 ( -8.123 67.982 1.342) 68.479 9.371 ( 2.928 -59.722 -0.851) 59.799 12.350 ( -0.027 44.600 -0.869) 44.608 12.634 ( 25.124 9.101 0.048) 26.722 14.557 ( -9.764 -1.756 -0.414) 9.929 15.010 ( 17.305 -50.441 0.948) 53.335 16.426 ( 0.515 -0.032 0.958) 1.088 16.629 ( 5.192 -1.217 -1.807) 5.630 18.612 ( -0.693 -4.720 2.592) 5.429 18.782 ( 0.456 7.367 -1.948) 7.634 20.085 ( 2.672 -1.982 0.551) 3.372 20.121 ( 3.561 1.577 -0.361) 3.911 20.692 ( -15.218 15.103 -0.707) 21.452 20.917 ( -12.844 -16.587 0.415) 20.982 24.927 ( -7.917 23.197 2.497) 24.638 25.703 ( 11.570 -21.157 -1.630) 24.169 27.087 ( -42.715 -14.308 0.852) 45.056 27.342 ( -13.747 9.751 -5.183) 17.633 30.380 ( 28.225 -11.703 0.881) 30.568 30.632 ( 23.239 2.015 -9.001) 25.003 ======================= Grid point 34 (17/105) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 7.173 -7.173 -11.983) 15.700 2.523 ( 2.997 -2.997 -13.707) 14.348 2.704 ( -2.033 2.033 2.018) 3.513 3.084 ( -2.415 2.415 -0.580) 3.464 3.176 ( 3.005 -3.005 -17.062) 17.583 3.510 ( 3.655 -3.655 -11.343) 12.465 5.516 ( 7.409 -7.409 -10.650) 14.940 5.550 ( 11.115 -11.115 11.245) 19.327 5.983 ( 23.784 -23.784 0.635) 33.641 6.464 ( -9.141 9.141 1.076) 12.972 6.794 ( -11.313 11.313 -24.587) 29.334 9.385 ( 68.569 -68.569 5.127) 97.107 9.956 ( 37.624 -37.624 0.090) 53.208 13.364 ( -60.825 60.825 0.931) 86.025 15.747 ( -30.340 30.340 -3.648) 43.062 16.435 ( 1.225 -1.225 -0.182) 1.742 16.483 ( 1.143 -1.143 2.878) 3.301 16.755 ( -16.068 16.068 -3.290) 22.961 18.433 ( 3.966 -3.966 2.661) 6.208 19.017 ( -5.494 5.494 -5.422) 9.474 19.931 ( 11.890 -11.890 3.243) 17.125 20.069 ( 1.502 -1.502 -0.066) 2.125 20.147 ( 1.669 -1.669 -0.013) 2.361 21.685 ( -20.971 20.971 1.505) 29.696 24.297 ( 10.746 -10.746 -3.910) 15.692 25.843 ( 13.245 -13.245 12.331) 22.425 26.491 ( 4.306 -4.306 -2.778) 6.693 27.958 ( -16.626 16.626 4.329) 23.909 29.162 ( 27.337 -27.337 16.227) 41.927 30.416 ( 10.721 -10.721 -0.778) 15.182 ======================= Grid point 35 (18/105) ======================= q-point: (-0.14 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 15.913 7.895 -19.798) 26.599 1.723 ( 33.033 -8.779 -11.211) 35.972 2.635 ( 6.447 3.961 -3.440) 8.312 2.770 ( 7.291 8.489 -0.891) 11.226 2.857 ( 14.720 9.205 -9.600) 19.839 3.016 ( 4.892 1.514 -1.260) 5.274 4.822 ( -3.535 -2.710 -24.616) 25.016 5.561 ( 24.003 13.617 1.873) 27.660 5.630 ( 2.092 -0.153 -25.555) 25.641 5.929 ( 37.078 -14.828 -2.435) 40.007 6.596 ( -2.821 -0.932 -0.160) 2.975 8.257 ( 50.633 62.814 2.847) 80.730 9.449 ( 49.955 17.406 1.121) 52.912 14.609 ( -61.266 -60.261 0.163) 85.936 16.026 ( -29.389 -14.310 -3.073) 32.832 16.449 ( -0.764 -1.139 0.462) 1.447 16.537 ( -0.634 3.245 1.433) 3.604 16.600 ( -41.257 19.349 -1.273) 45.587 18.455 ( 6.161 2.320 1.258) 6.702 18.851 ( -5.680 -2.411 -5.885) 8.527 19.929 ( 21.401 -0.428 1.508) 21.459 20.065 ( 7.542 -1.840 0.231) 7.767 20.124 ( 4.258 1.289 0.408) 4.468 22.059 ( -32.951 -5.770 0.879) 33.464 24.150 ( 19.714 -5.689 -0.104) 20.518 25.711 ( 11.577 23.960 1.972) 26.684 26.558 ( 22.451 -7.549 0.896) 23.703 28.703 ( -11.286 -29.768 4.546) 32.159 29.955 ( 15.460 21.868 49.837) 56.577 30.139 ( -2.400 16.694 1.615) 16.943 ======================= Grid point 36 (19/105) ======================= q-point: (-0.14 -0.03 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 11.321 8.111 -11.667) 18.168 2.132 ( 18.359 -2.661 -6.214) 19.564 2.656 ( -0.572 0.680 -5.724) 5.792 2.804 ( 1.886 -3.789 -0.905) 4.329 3.148 ( 6.295 0.721 0.778) 6.384 3.484 ( 10.629 12.956 0.069) 16.759 4.741 ( 0.879 -0.875 -27.940) 27.967 5.683 ( 4.392 -0.607 -7.550) 8.755 6.364 ( 20.320 15.622 7.757) 26.779 6.477 ( -3.641 -2.104 1.711) 4.540 6.706 ( 51.764 2.296 -1.196) 51.829 10.120 ( -7.118 46.253 0.558) 46.801 11.171 ( 69.868 22.974 1.456) 73.563 12.531 ( -18.402 -30.724 0.736) 35.821 15.007 ( -32.543 -23.991 -1.037) 40.443 16.010 ( -45.225 8.755 -1.148) 46.079 16.427 ( -0.113 -0.060 -0.490) 0.507 16.631 ( 0.951 4.178 1.798) 4.647 18.630 ( 5.740 1.919 1.070) 6.146 18.715 ( -3.561 -1.454 -2.699) 4.699 20.085 ( 1.542 3.729 0.213) 4.041 20.126 ( -1.296 2.649 -0.302) 2.965 20.363 ( 17.545 -8.250 1.042) 19.415 21.289 ( -21.628 -15.485 0.144) 26.600 24.472 ( 20.532 -4.558 -1.925) 21.120 26.102 ( -17.333 22.119 0.918) 28.116 26.900 ( 25.218 -13.837 5.530) 29.291 27.561 ( -24.266 -38.598 0.169) 45.592 30.455 ( 3.641 19.508 5.739) 20.658 30.592 ( 2.843 19.792 12.986) 23.843 ======================= Grid point 37 (20/105) ======================= q-point: ( 0.19 -0.03 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 1.436 5.459 2.682) 6.249 2.538 ( -5.150 9.676 5.843) 12.421 2.637 ( -1.688 1.334 2.313) 3.159 2.732 ( -5.245 -0.891 1.209) 5.456 3.437 ( -6.179 9.726 -2.920) 11.887 3.835 ( 5.008 0.064 -7.070) 8.664 4.912 ( -0.885 5.062 20.639) 21.269 5.797 ( -5.448 4.638 3.905) 8.152 6.127 ( 1.115 -6.897 -2.858) 7.549 7.211 ( 2.402 8.653 -12.393) 15.304 8.127 ( 9.414 -52.631 -1.717) 53.494 9.030 ( -20.035 61.913 1.788) 65.099 12.440 ( 17.880 -48.597 -0.020) 51.782 13.275 ( 26.620 24.264 -0.100) 36.019 14.242 ( -7.767 -36.924 0.663) 37.738 15.303 ( -3.379 47.183 -1.015) 47.315 16.443 ( 0.930 -0.173 1.752) 1.991 16.689 ( 4.897 -3.142 -2.300) 6.256 18.533 ( 0.979 -3.206 1.996) 3.901 18.893 ( -2.039 5.048 -2.100) 5.835 20.120 ( 3.416 -0.476 0.635) 3.507 20.220 ( 3.106 0.892 -0.563) 3.281 20.440 ( -3.654 -12.343 0.308) 12.876 20.679 ( -11.836 11.086 0.043) 16.217 25.035 ( -6.743 -11.730 -0.074) 13.530 25.213 ( -21.499 13.031 2.299) 25.245 26.563 ( -11.335 7.755 3.139) 14.088 27.221 ( 1.491 -7.183 -7.177) 10.264 30.600 ( 24.191 -18.528 1.302) 30.498 31.016 ( 13.180 -2.045 -2.353) 13.544 ======================= Grid point 40 (21/105) ======================= q-point: (-0.14 -0.03 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 7.415 5.464 -7.250) 11.722 2.346 ( 9.750 -2.125 -5.973) 11.630 2.644 ( -1.500 -0.338 -5.016) 5.247 2.739 ( 0.244 -4.555 -1.091) 4.690 3.272 ( 6.689 -1.772 3.424) 7.720 3.802 ( 3.465 6.477 5.272) 9.042 4.815 ( 4.487 1.354 -24.350) 24.797 5.725 ( 2.748 -2.378 -4.149) 5.515 6.269 ( -7.071 -2.554 2.638) 7.968 6.993 ( 13.297 8.973 11.804) 19.917 7.880 ( 52.652 5.266 -2.026) 52.954 9.252 ( -59.613 -14.806 1.561) 61.444 12.408 ( 49.314 12.574 -0.458) 50.894 13.294 ( -25.829 29.877 0.392) 39.496 14.343 ( 39.738 -8.538 0.877) 40.654 15.180 ( -45.690 -0.852 -0.833) 45.705 16.441 ( 0.362 0.823 -1.478) 1.730 16.725 ( -0.298 4.124 2.527) 4.846 18.595 ( -2.993 -0.982 -2.385) 3.952 18.795 ( 4.745 0.863 1.913) 5.189 20.142 ( -1.634 2.532 -0.595) 3.072 20.196 ( 1.414 3.632 0.496) 3.929 20.472 ( 9.815 -6.404 0.182) 11.721 20.688 ( -12.798 -9.528 0.083) 15.956 24.719 ( 19.507 -10.937 -3.172) 22.588 25.648 ( -35.047 -19.111 2.528) 39.999 26.495 ( 1.881 -13.816 -3.757) 14.441 27.264 ( 2.517 3.125 7.534) 8.536 30.826 ( -4.038 16.733 -0.546) 17.222 30.995 ( 3.735 13.608 5.281) 15.067 ======================= Grid point 43 (22/105) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( -3.419 1.009 8.180) 8.923 2.507 ( 3.788 1.596 -5.090) 6.543 2.826 ( -7.713 -4.090 3.815) 9.528 2.964 ( 5.982 -3.640 0.474) 7.018 3.381 ( -5.537 1.182 2.821) 6.326 3.467 ( 2.832 2.735 2.753) 4.804 5.810 ( -9.989 -0.288 -8.956) 13.419 5.906 ( -5.203 1.710 3.122) 6.304 6.214 ( 3.780 -3.488 1.879) 5.475 6.346 ( 12.052 1.897 10.808) 16.300 8.205 ( -61.664 -13.632 1.439) 63.169 9.158 ( 28.258 12.226 -1.099) 30.809 11.817 ( -68.725 24.418 -2.817) 72.988 12.863 ( 33.546 -24.728 0.800) 41.683 14.614 ( 29.273 25.911 1.404) 39.118 14.709 ( 31.558 -5.055 0.697) 31.968 16.456 ( -0.878 1.487 1.053) 2.022 16.469 ( 0.391 1.981 -1.860) 2.745 18.638 ( -7.788 0.401 -4.135) 8.827 18.794 ( 7.929 -0.524 4.967) 9.371 20.047 ( -1.271 1.258 -0.718) 1.927 20.073 ( 1.353 1.793 0.625) 2.331 20.893 ( -19.592 -11.617 -4.123) 23.147 21.241 ( 16.580 -12.345 3.475) 20.961 24.998 ( -21.911 6.385 -1.786) 22.893 25.397 ( 17.863 10.822 2.481) 21.032 27.594 ( -27.376 -37.219 -6.661) 46.681 28.049 ( 18.450 -42.168 3.662) 46.173 29.525 ( -20.103 36.325 -10.793) 42.896 29.856 ( 13.464 35.660 5.037) 38.449 ======================= Grid point 44 (23/105) ======================= q-point: (-0.14 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 2.895 -2.895 -1.808) 4.476 2.499 ( 1.647 -1.647 -7.445) 7.801 2.578 ( 2.217 -2.217 -11.589) 12.005 2.679 ( 0.411 -0.411 2.352) 2.423 3.323 ( 4.895 -4.895 4.363) 8.183 3.899 ( -1.414 1.414 8.085) 8.329 4.889 ( 1.607 -1.607 -22.963) 23.075 5.721 ( 2.366 -2.366 -4.109) 5.300 6.160 ( -2.269 2.269 3.170) 4.511 7.216 ( 1.883 -1.883 13.008) 13.278 8.423 ( -19.748 19.748 2.185) 28.014 8.560 ( 25.242 -25.242 -2.374) 35.777 12.902 ( -24.978 24.978 0.029) 35.324 13.320 ( 16.636 -16.636 -0.175) 23.527 14.480 ( -26.949 26.949 -0.188) 38.112 15.037 ( 22.442 -22.442 0.530) 31.743 16.456 ( -0.303 0.303 -1.961) 2.007 16.765 ( -2.457 2.457 2.873) 4.508 18.553 ( -1.059 1.059 -2.001) 2.499 18.852 ( 2.003 -2.003 2.037) 3.489 20.156 ( -0.584 0.584 -0.685) 1.073 20.255 ( -0.357 0.357 0.694) 0.858 20.453 ( -3.773 3.773 0.009) 5.336 20.519 ( 5.059 -5.059 -0.172) 7.156 24.804 ( 17.032 -17.032 -3.599) 24.355 24.953 ( -1.630 1.630 2.101) 3.119 26.427 ( 2.937 -2.937 -5.033) 6.526 27.318 ( -4.558 4.558 8.622) 10.765 30.949 ( -10.968 10.968 -0.771) 15.531 31.181 ( -3.834 3.834 1.891) 5.742 ======================= Grid point 48 (24/105) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( -6.304 2.077 8.172) 10.528 2.582 ( -2.225 1.999 6.405) 7.069 2.661 ( 0.626 -1.968 2.079) 2.931 3.013 ( 4.790 -1.867 -1.072) 5.252 3.264 ( -5.700 -0.251 12.818) 14.030 3.551 ( -0.034 2.384 4.219) 4.846 5.668 ( -7.900 4.423 7.389) 11.686 5.788 ( -12.119 7.010 -15.559) 20.930 6.254 ( 10.514 -8.664 2.061) 13.778 6.577 ( 10.239 -3.291 21.199) 23.771 6.771 ( -53.545 4.743 1.799) 53.785 10.084 ( 5.436 45.965 -1.033) 46.297 11.087 ( -69.958 28.758 -2.195) 75.670 12.489 ( 17.215 -34.626 -1.138) 38.686 15.068 ( 36.480 -26.093 1.652) 44.882 16.093 ( 45.968 8.945 2.744) 46.911 16.466 ( -1.689 1.971 1.354) 2.927 16.518 ( -0.283 2.634 -3.260) 4.200 18.528 ( -5.650 2.350 -3.236) 6.922 18.902 ( 6.111 -3.073 5.262) 8.630 20.062 ( -1.497 3.942 -0.987) 4.331 20.145 ( 0.061 2.696 0.529) 2.748 20.295 ( -17.527 -6.033 -1.983) 18.642 21.283 ( 18.828 -17.444 -0.100) 25.667 24.599 ( -19.968 0.355 3.727) 20.316 25.928 ( 7.407 11.952 -8.518) 16.439 26.683 ( -14.662 -7.435 -1.622) 16.519 27.569 ( 18.640 -37.873 0.848) 42.220 29.745 ( -28.092 33.842 -14.275) 46.241 30.542 ( -1.745 20.084 1.523) 20.217 ======================= Grid point 52 (25/105) ======================= q-point: ( 0.19 -0.03 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -18.481 18.481 15.845) 30.564 1.270 ( -11.272 11.272 33.561) 37.155 2.146 ( -35.237 35.237 7.783) 50.437 2.701 ( -0.645 0.645 11.423) 11.459 2.755 ( -1.947 1.947 3.436) 4.403 2.945 ( -2.376 2.376 0.269) 3.371 4.868 ( 0.789 -0.789 11.133) 11.188 5.152 ( -15.219 15.219 0.033) 21.523 5.439 ( -7.183 7.183 -1.013) 10.209 5.722 ( 0.356 -0.356 43.095) 43.098 6.628 ( 0.735 -0.735 0.896) 1.372 7.462 ( -22.400 22.400 13.139) 34.296 8.695 ( -24.915 24.915 -0.253) 35.236 15.809 ( 57.759 -57.759 -0.976) 81.689 16.465 ( 0.853 -0.853 -0.776) 1.434 16.477 ( 15.761 -15.761 4.252) 22.691 16.512 ( -1.280 1.280 -1.147) 2.144 17.130 ( 8.382 -8.382 1.343) 11.929 18.362 ( -3.183 3.183 -1.027) 4.617 18.962 ( 4.433 -4.433 9.073) 11.028 19.396 ( -20.408 20.408 0.067) 28.862 20.024 ( -0.187 0.187 0.172) 0.315 20.100 ( -1.160 1.160 -0.372) 1.682 22.725 ( 25.911 -25.911 -4.680) 36.941 23.828 ( -7.629 7.629 0.565) 10.803 25.192 ( -31.032 31.032 -1.701) 43.918 26.397 ( -0.571 0.571 -0.736) 1.093 28.814 ( -4.150 4.150 -30.513) 31.073 29.413 ( -35.933 35.933 -63.215) 81.108 30.159 ( 0.090 -0.090 -0.105) 0.166 ======================= Grid point 55 (26/105) ======================= q-point: (-0.28 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 0.000 -10.252 -21.774) 24.066 2.103 ( -0.000 -25.577 -9.444) 27.265 2.660 ( 0.000 -18.625 -18.950) 26.571 2.742 ( 0.000 3.705 -1.314) 3.931 3.062 ( 0.000 -6.231 -12.792) 14.229 3.064 ( 0.000 -6.040 -5.518) 8.182 5.152 ( 0.000 -9.521 -11.313) 14.786 5.380 ( -0.000 -20.228 2.300) 20.358 6.229 ( -0.000 -47.430 1.483) 47.453 6.316 ( 0.000 -6.703 -28.136) 28.923 6.615 ( 0.000 3.912 -0.572) 3.953 7.487 ( -0.000 -23.267 -1.298) 23.304 9.236 ( -0.000 -47.821 2.470) 47.885 15.462 ( 0.000 56.522 -0.173) 56.523 16.126 ( 0.000 53.190 -0.058) 53.190 16.292 ( 0.000 36.580 -6.900) 37.225 16.451 ( -0.000 0.155 1.293) 1.302 16.473 ( -0.000 -0.268 1.689) 1.710 18.398 ( -0.000 -6.137 2.040) 6.467 19.023 ( 0.000 9.639 -7.099) 11.971 19.913 ( -0.000 -25.142 3.066) 25.329 20.083 ( -0.000 0.017 0.367) 0.368 20.088 ( -0.000 -14.147 1.644) 14.243 22.091 ( 0.000 29.222 -1.891) 29.283 24.207 ( -0.000 -17.069 2.380) 17.234 25.456 ( -0.000 -14.736 0.086) 14.737 26.642 ( -0.000 -28.963 0.532) 28.968 28.325 ( -0.000 -46.544 52.373) 70.066 29.161 ( 0.000 -0.618 -1.965) 2.060 29.935 ( 0.000 14.673 0.283) 14.675 ======================= Grid point 56 (27/105) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.000 29.870 0.000) 29.870 1.052 ( 0.000 49.445 0.000) 49.445 1.356 ( 0.000 62.263 0.000) 62.263 2.623 ( 0.000 1.692 0.000) 1.692 2.635 ( 0.000 3.330 0.000) 3.330 2.932 ( 0.000 1.671 0.000) 1.671 4.585 ( -0.000 -8.748 -0.000) 8.748 4.978 ( 0.000 16.699 0.000) 16.699 5.053 ( 0.000 14.016 0.000) 14.016 5.572 ( 0.000 23.649 0.000) 23.649 6.622 ( -0.000 -0.311 -0.000) 0.311 6.664 ( 0.000 26.899 0.000) 26.899 8.486 ( 0.000 30.302 0.000) 30.302 16.490 ( -0.000 -0.388 -0.000) 0.388 16.500 ( 0.000 0.549 0.000) 0.549 16.586 ( -0.000 -16.045 -0.000) 16.045 16.660 ( -0.000 -60.349 -0.000) 60.349 16.989 ( -0.000 -29.823 -0.000) 29.823 18.340 ( 0.000 3.602 0.000) 3.602 18.859 ( -0.000 -2.028 -0.000) 2.028 19.175 ( 0.000 49.087 0.000) 49.087 20.029 ( 0.000 0.739 0.000) 0.739 20.089 ( 0.000 0.540 0.000) 0.540 22.796 ( -0.000 -44.661 -0.000) 44.661 24.054 ( 0.000 7.219 0.000) 7.219 24.825 ( 0.000 47.681 0.000) 47.681 26.395 ( 0.000 1.848 0.000) 1.848 29.091 ( 0.000 2.034 0.000) 2.034 30.159 ( -0.000 -7.651 -0.000) 7.651 30.613 ( -0.000 -5.747 -0.000) 5.747 ======================= Grid point 57 (28/105) ======================= q-point: ( 0.39 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( -0.000 7.849 10.044) 12.747 2.595 ( 0.000 -0.815 -4.611) 4.683 2.850 ( 0.000 12.103 1.105) 12.153 2.954 ( -0.000 -0.784 1.819) 1.980 3.324 ( -0.000 3.793 4.960) 6.245 3.369 ( 0.000 9.210 -0.056) 9.210 5.395 ( -0.000 -0.890 29.940) 29.953 6.059 ( -0.000 6.212 7.038) 9.387 6.187 ( 0.000 11.880 -13.783) 18.197 6.362 ( 0.000 -2.344 -4.007) 4.642 8.367 ( 0.000 48.094 1.241) 48.110 9.009 ( -0.000 -4.013 -1.165) 4.178 11.623 ( 0.000 77.472 -3.162) 77.537 13.194 ( -0.000 -86.687 0.956) 86.692 14.227 ( 0.000 9.370 1.124) 9.437 14.751 ( -0.000 -36.027 0.589) 36.032 16.439 ( -0.000 -0.467 0.114) 0.481 16.468 ( 0.000 -0.811 -0.971) 1.265 18.700 ( -0.000 -7.523 4.581) 8.808 18.715 ( 0.000 9.128 -3.654) 9.832 20.042 ( 0.000 0.895 -0.206) 0.918 20.047 ( -0.000 -1.222 0.426) 1.295 21.132 ( 0.000 19.873 -5.192) 20.540 21.277 ( -0.000 -17.110 4.228) 17.624 24.986 ( 0.000 20.715 -3.027) 20.935 25.197 ( -0.000 -16.149 3.430) 16.509 28.134 ( 0.000 30.809 1.255) 30.835 28.848 ( -0.000 -24.792 -8.766) 26.296 29.024 ( -0.000 -6.065 5.317) 8.066 29.385 ( 0.000 -1.219 -15.808) 15.855 ======================= Grid point 58 (29/105) ======================= q-point: ( 0.39 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( 1.808 6.518 5.341) 8.618 2.584 ( -0.150 -0.304 -6.133) 6.143 2.870 ( -3.474 -1.948 -0.981) 4.102 2.968 ( -6.772 7.451 0.345) 10.075 3.446 ( 6.422 0.250 -3.061) 7.119 3.544 ( -1.000 9.089 -4.967) 10.406 5.366 ( 0.939 -1.444 24.023) 24.084 6.053 ( -0.529 -11.807 -4.554) 12.666 6.166 ( -6.906 9.889 3.412) 12.535 6.702 ( 5.366 16.912 -17.973) 25.255 8.232 ( -13.213 -61.875 -1.185) 63.281 9.137 ( 12.062 29.006 0.906) 31.427 11.767 ( 24.744 -70.472 2.087) 74.719 12.879 ( -24.863 32.069 -0.744) 40.585 14.632 ( 19.763 28.412 -0.415) 34.611 14.732 ( 0.901 35.865 -1.486) 35.907 16.435 ( 0.884 -0.265 1.490) 1.753 16.477 ( 2.762 -1.784 -1.026) 3.445 18.560 ( 0.475 -6.812 3.581) 7.711 18.887 ( -0.686 8.430 -4.120) 9.408 20.031 ( 0.858 -1.327 0.846) 1.792 20.084 ( 2.239 1.176 -0.427) 2.565 20.814 ( -9.255 -19.775 3.521) 22.115 21.308 ( -14.874 15.567 -3.135) 21.757 24.952 ( 8.546 -19.578 2.517) 21.510 25.458 ( 8.395 16.630 -3.268) 18.913 27.472 ( -38.900 -28.407 5.146) 48.442 28.136 ( -38.560 13.355 -4.606) 41.067 29.364 ( 36.364 -23.900 5.531) 43.865 29.975 ( 34.347 7.498 -6.584) 35.767 ======================= Grid point 59 (30/105) ======================= q-point: (-0.28 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 12.270 -12.270 -21.530) 27.652 1.887 ( 11.822 -11.822 -23.821) 29.103 2.482 ( 16.019 -16.019 -27.402) 35.553 2.801 ( -1.413 1.413 -0.071) 2.000 2.979 ( 3.889 -3.889 -15.588) 16.529 2.997 ( 2.775 -2.775 -5.617) 6.853 5.043 ( 4.780 -4.780 -8.436) 10.810 5.151 ( 11.465 -11.465 0.186) 16.214 5.410 ( 8.440 -8.440 1.857) 12.080 6.257 ( 33.211 -33.211 -12.433) 48.585 6.653 ( -1.466 1.466 -1.476) 2.545 7.718 ( -8.915 8.915 -9.267) 15.647 8.688 ( 25.058 -25.058 0.443) 35.441 15.795 ( -57.045 57.045 0.345) 80.675 16.442 ( -0.434 0.434 1.385) 1.515 16.478 ( 1.226 -1.226 2.083) 2.710 16.596 ( -17.316 17.316 -7.083) 25.492 17.170 ( -8.077 8.077 -2.620) 11.719 18.334 ( 2.927 -2.927 1.677) 4.466 19.104 ( 2.567 -2.567 -4.380) 5.689 19.397 ( 10.810 -10.810 0.115) 15.288 20.028 ( 0.261 -0.261 -0.257) 0.451 20.090 ( 1.356 -1.356 0.596) 2.008 22.630 ( -24.212 24.212 4.202) 34.497 23.845 ( 8.388 -8.388 -1.092) 11.912 25.145 ( 28.958 -28.958 2.876) 41.053 26.377 ( 1.385 -1.385 1.184) 2.289 27.735 ( 46.048 -46.048 45.072) 79.198 29.098 ( -2.735 2.735 0.512) 3.901 30.157 ( 0.106 -0.106 0.118) 0.190 ======================= Grid point 60 (31/105) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 10.586 21.969 0.000) 24.387 1.616 ( -10.248 37.706 0.000) 39.074 2.581 ( -3.878 2.140 0.000) 4.429 2.758 ( 25.460 26.963 0.000) 37.084 2.778 ( 2.330 2.886 0.000) 3.709 3.005 ( 1.475 4.552 0.000) 4.785 4.434 ( -1.993 -2.636 -0.000) 3.305 5.371 ( 3.769 11.992 0.000) 12.570 5.592 ( 15.344 26.666 0.000) 30.766 5.917 ( -14.774 39.221 0.000) 41.912 6.594 ( -0.678 -2.398 -0.000) 2.492 8.286 ( 64.206 50.947 -0.000) 81.963 9.460 ( 16.905 50.852 0.000) 53.589 14.611 ( -60.263 -61.474 -0.000) 86.086 15.994 ( -13.987 -28.648 -0.000) 31.880 16.454 ( -1.384 -0.876 0.000) 1.638 16.552 ( 2.950 1.118 -0.000) 3.154 16.586 ( 19.523 -42.876 -0.000) 47.112 18.468 ( 2.346 6.308 0.000) 6.730 18.786 ( -1.461 -3.583 -0.000) 3.870 19.944 ( -0.233 19.378 0.000) 19.380 20.068 ( -2.289 8.409 0.000) 8.715 20.128 ( 0.864 5.558 0.000) 5.625 22.069 ( -4.738 -34.424 -0.000) 34.748 24.149 ( -7.095 19.776 0.000) 21.010 25.730 ( 25.547 10.471 -0.000) 27.610 26.567 ( -7.411 23.415 0.000) 24.560 28.738 ( -29.939 -13.194 0.000) 32.717 30.130 ( 13.970 -3.195 -0.000) 14.331 30.608 ( 11.246 -7.154 -0.000) 13.329 ======================= Grid point 61 (32/105) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 7.854 14.154 0.000) 16.187 2.072 ( -2.208 19.490 0.000) 19.614 2.580 ( -1.579 2.632 0.000) 3.070 2.806 ( -2.276 0.558 0.000) 2.343 3.156 ( 1.810 6.901 0.000) 7.134 3.487 ( 14.187 11.541 -0.000) 18.288 4.427 ( 0.279 3.531 0.000) 3.542 5.610 ( 0.642 7.141 0.000) 7.169 6.437 ( 12.935 14.207 0.000) 19.214 6.500 ( 2.235 3.854 0.000) 4.455 6.693 ( 1.830 51.793 0.000) 51.825 10.125 ( 46.241 -7.416 -0.000) 46.832 11.186 ( 21.850 69.675 0.000) 73.021 12.539 ( -29.925 -18.503 0.000) 35.184 14.996 ( -23.605 -31.882 -0.000) 39.669 15.998 ( 8.658 -45.110 -0.000) 45.933 16.422 ( -0.332 -0.366 -0.000) 0.494 16.650 ( 4.448 1.075 -0.000) 4.576 18.635 ( 0.667 3.230 0.000) 3.298 18.692 ( 0.106 -0.440 -0.000) 0.453 20.086 ( 3.713 1.649 -0.000) 4.063 20.123 ( 2.635 -1.504 -0.000) 3.035 20.374 ( -8.586 17.449 0.000) 19.447 21.291 ( -15.219 -22.102 -0.000) 26.835 24.452 ( -5.328 20.494 0.000) 21.175 26.109 ( 21.641 -17.577 -0.000) 27.880 26.959 ( -12.228 25.893 0.000) 28.636 27.563 ( -38.974 -25.122 0.000) 46.370 30.480 ( 19.836 0.637 -0.000) 19.846 30.775 ( 14.317 -1.732 -0.000) 14.421 ======================= Grid point 62 (33/105) ======================= q-point: (-0.61 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 0.513 -1.192 -1.603) 2.063 2.620 ( 1.219 3.384 -2.862) 4.597 2.761 ( -2.272 -2.429 -3.806) 5.054 2.968 ( -6.936 6.689 2.679) 10.002 3.532 ( 3.821 -1.781 -11.797) 12.528 3.666 ( -3.523 7.085 -7.594) 10.968 5.378 ( 2.661 -1.727 18.696) 18.963 5.841 ( 2.738 -9.662 -4.729) 11.100 6.201 ( -9.602 10.343 4.072) 14.689 6.800 ( 6.594 -55.528 -1.356) 55.935 7.033 ( -0.948 10.227 -20.046) 22.524 10.065 ( 45.462 4.865 0.803) 45.729 11.048 ( 31.168 -69.407 1.584) 76.101 12.468 ( -36.099 16.185 0.904) 39.572 15.098 ( -27.016 38.498 -1.244) 47.048 16.148 ( 8.777 46.503 -2.625) 47.397 16.457 ( 1.842 -0.121 2.709) 3.278 16.494 ( 3.360 -2.847 -1.353) 4.608 18.467 ( 2.225 -4.927 2.755) 6.068 18.997 ( -3.193 6.248 -4.108) 8.131 20.039 ( 4.229 -2.108 1.217) 4.879 20.154 ( 2.598 -0.802 -0.403) 2.749 20.259 ( -4.724 -16.675 1.570) 17.403 21.282 ( -18.720 17.430 -0.005) 25.578 24.666 ( 3.409 -18.551 -2.866) 19.078 25.752 ( 0.658 -0.342 8.194) 8.228 26.691 ( 2.652 -7.243 -1.821) 7.925 27.593 ( -38.175 14.673 -1.466) 40.924 29.533 ( 36.074 -31.706 7.339) 48.585 30.577 ( 19.781 -3.321 -1.899) 20.148 ======================= Grid point 64 (34/105) ======================= q-point: (-0.28 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 8.160 2.691 -14.835) 17.143 2.426 ( 17.434 -6.773 -8.211) 20.426 2.667 ( -3.330 0.296 -0.075) 3.344 2.941 ( 2.729 0.367 -5.254) 5.932 3.173 ( 7.564 -1.393 -2.523) 8.094 3.312 ( 8.660 8.769 -7.364) 14.357 5.325 ( 6.462 -0.432 -22.104) 23.034 5.892 ( 18.305 7.984 9.114) 21.952 6.061 ( -7.228 -3.501 -21.376) 22.834 6.492 ( -7.112 -1.566 0.913) 7.339 6.933 ( 60.903 -21.130 -0.587) 64.467 9.113 ( 33.235 49.655 1.568) 59.772 10.535 ( 64.907 24.756 3.758) 69.569 13.528 ( -44.830 -58.434 -0.122) 73.649 15.403 ( -38.625 -11.295 -2.061) 40.296 15.585 ( -59.169 34.860 -2.237) 68.711 16.437 ( 0.015 -0.265 0.002) 0.265 16.515 ( 0.069 3.042 2.121) 3.709 18.554 ( 7.754 1.244 2.797) 8.336 18.837 ( -7.238 -1.456 -5.574) 9.251 20.031 ( 1.617 1.070 0.396) 1.979 20.089 ( -1.197 1.739 -0.302) 2.133 20.529 ( 25.876 -10.917 3.655) 28.321 21.544 ( -21.042 -8.824 -1.627) 22.875 24.569 ( 22.519 -1.084 0.078) 22.546 25.649 ( -10.283 17.741 -0.217) 20.507 27.117 ( 33.701 -20.569 4.972) 39.793 28.363 ( -13.760 -40.512 3.542) 42.931 29.515 ( 18.013 29.673 27.452) 44.256 30.029 ( -8.792 28.440 -0.986) 29.784 ======================= Grid point 65 (35/105) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 5.124 10.412 0.000) 11.605 2.299 ( -2.619 9.278 0.000) 9.641 2.573 ( -3.093 0.082 0.000) 3.094 2.746 ( -3.043 -0.532 0.000) 3.089 3.308 ( -0.770 6.687 0.000) 6.731 3.856 ( 7.807 4.678 -0.000) 9.101 4.555 ( 1.289 6.342 0.000) 6.472 5.683 ( -2.441 2.987 0.000) 3.857 6.295 ( -2.226 -6.847 -0.000) 7.200 7.112 ( 9.655 13.835 0.000) 16.871 7.859 ( 4.957 52.657 0.000) 52.889 9.268 ( -14.413 -59.418 -0.000) 61.141 12.403 ( 12.121 49.146 0.000) 50.619 13.299 ( 30.040 -25.828 -0.000) 39.617 14.352 ( -8.547 39.987 0.000) 40.890 15.172 ( -0.686 -45.561 -0.000) 45.567 16.426 ( 0.584 0.167 -0.000) 0.607 16.751 ( 4.448 -0.286 -0.000) 4.457 18.570 ( -0.851 -2.800 -0.000) 2.927 18.814 ( 0.876 4.859 0.000) 4.937 20.136 ( 2.497 -1.725 -0.000) 3.035 20.201 ( 3.706 1.538 -0.000) 4.013 20.474 ( -6.607 9.596 0.000) 11.651 20.689 ( -9.353 -12.912 -0.000) 15.943 24.686 ( -11.013 19.100 0.000) 22.048 25.673 ( -18.843 -35.200 -0.000) 39.926 26.458 ( -15.343 1.439 0.000) 15.410 27.343 ( 4.182 2.902 -0.000) 5.090 30.820 ( 16.839 -4.496 -0.000) 17.428 31.052 ( 11.825 1.562 -0.000) 11.928 ======================= Grid point 68 (36/105) ======================= q-point: (-0.28 -0.06 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 6.605 3.906 -7.881) 11.000 2.585 ( 11.370 -5.352 -8.743) 15.309 2.622 ( -2.592 1.139 3.096) 4.196 2.901 ( -2.297 -2.160 -2.861) 4.258 3.299 ( 9.930 -3.834 -1.056) 10.696 3.569 ( 1.259 6.169 3.756) 7.331 5.385 ( 1.389 0.696 -30.638) 30.677 5.905 ( 2.882 -3.770 -7.057) 8.504 6.254 ( -9.272 -1.848 3.069) 9.940 6.505 ( 16.016 7.437 18.166) 25.335 7.950 ( 67.950 -7.137 -2.215) 68.360 9.347 ( -60.516 2.132 1.513) 60.573 12.324 ( 45.630 3.985 1.682) 45.835 12.639 ( 10.247 22.336 -0.447) 24.578 14.545 ( -3.847 -10.762 0.745) 11.453 15.038 ( -50.723 17.444 -1.793) 53.669 16.454 ( 0.581 1.343 -1.842) 2.352 16.580 ( -0.942 4.125 2.947) 5.157 18.682 ( -4.642 -0.893 -3.987) 6.184 18.728 ( 6.089 0.558 3.083) 6.848 20.098 ( -0.764 2.778 -0.544) 2.932 20.111 ( 0.450 3.349 0.376) 3.400 20.671 ( 15.905 -14.140 1.379) 21.327 20.929 ( -16.386 -13.861 -0.848) 21.479 24.994 ( 25.299 -5.816 -3.868) 26.245 25.654 ( -23.758 9.798 3.122) 25.888 27.095 ( 2.491 -35.872 1.779) 36.002 27.232 ( -4.131 -20.854 3.376) 21.526 30.392 ( 2.263 27.386 4.374) 27.826 30.436 ( -1.847 28.187 4.676) 28.631 ======================= Grid point 69 (37/105) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( -4.787 4.787 0.000) 6.769 2.413 ( -0.427 0.427 0.000) 0.604 2.453 ( -4.279 4.279 0.000) 6.052 2.704 ( -0.405 0.405 0.000) 0.573 3.369 ( -4.297 4.297 0.000) 6.077 3.980 ( 1.552 -1.552 -0.000) 2.195 4.647 ( -2.665 2.665 0.000) 3.769 5.678 ( -2.434 2.434 0.000) 3.442 6.192 ( 2.352 -2.352 -0.000) 3.327 7.346 ( -1.775 1.775 0.000) 2.510 8.445 ( 19.872 -19.872 -0.000) 28.103 8.536 ( -25.408 25.408 0.000) 35.932 12.901 ( 24.063 -24.063 -0.000) 34.030 13.319 ( -15.710 15.710 0.000) 22.217 14.478 ( 26.989 -26.989 -0.000) 38.169 15.042 ( -22.676 22.676 0.000) 32.068 16.436 ( 0.279 -0.279 -0.000) 0.395 16.795 ( 2.639 -2.639 -0.000) 3.733 18.533 ( 1.020 -1.020 -0.000) 1.443 18.873 ( -2.030 2.030 0.000) 2.871 20.149 ( 0.547 -0.547 -0.000) 0.773 20.262 ( 0.395 -0.395 -0.000) 0.559 20.453 ( 3.798 -3.798 -0.000) 5.371 20.518 ( -4.943 4.943 0.000) 6.991 24.767 ( -16.626 16.626 0.000) 23.512 24.974 ( 1.589 -1.589 -0.000) 2.247 26.377 ( -3.534 3.534 0.000) 4.998 27.408 ( 4.989 -4.989 -0.000) 7.055 30.941 ( 11.164 -11.164 -0.000) 15.789 31.201 ( 3.925 -3.925 -0.000) 5.551 ======================= Grid point 73 (38/105) ======================= q-point: (-0.28 -0.06 0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 3.197 -0.242 -3.665) 4.869 2.602 ( -0.462 0.003 4.209) 4.234 2.702 ( 6.275 -0.200 -9.181) 11.122 2.812 ( -3.255 -1.342 -3.558) 5.005 3.389 ( 9.789 -7.267 0.347) 12.196 3.634 ( -1.745 2.397 12.688) 13.030 5.445 ( 0.395 2.668 -30.388) 30.508 5.902 ( 4.339 -4.920 -6.271) 9.075 6.044 ( -7.272 0.449 5.282) 8.999 6.847 ( 8.520 0.828 23.557) 25.064 8.079 ( -52.662 8.516 3.087) 53.436 9.080 ( 61.485 -18.892 -3.010) 64.392 12.438 ( -49.246 16.895 0.198) 52.063 13.274 ( 24.903 27.432 -0.005) 37.050 14.261 ( -37.443 -8.046 -1.221) 38.317 15.275 ( 46.897 -2.778 1.695) 47.009 16.494 ( 0.032 1.464 -3.301) 3.611 16.628 ( -2.507 3.868 3.673) 5.894 18.589 ( -3.714 0.921 -3.437) 5.144 18.833 ( 4.799 -1.908 3.726) 6.368 20.137 ( -0.630 3.397 -1.049) 3.611 20.204 ( 1.036 2.913 0.983) 3.245 20.448 ( -11.847 -4.248 -0.482) 12.595 20.681 ( 11.480 -11.348 -0.090) 16.143 25.001 ( -20.522 -9.358 3.380) 22.807 25.303 ( 25.198 -19.385 -6.439) 32.437 26.661 ( 4.506 -7.789 -6.746) 11.247 27.031 ( -5.388 -1.844 11.079) 12.457 30.644 ( -17.160 23.133 -3.155) 28.975 30.957 ( 0.278 14.379 3.256) 14.745 ======================= Grid point 77 (39/105) ======================= q-point: ( 0.39 -0.06 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( -11.170 11.170 11.884) 19.768 2.153 ( -5.584 5.584 22.141) 23.507 2.748 ( 1.417 -1.417 -2.208) 2.982 2.880 ( -3.006 3.006 12.507) 13.210 3.071 ( -1.040 1.040 0.647) 1.607 3.314 ( -11.228 11.228 7.975) 17.769 5.241 ( -4.522 4.522 17.699) 18.819 5.759 ( -17.989 17.989 -9.179) 27.046 5.991 ( -21.563 21.563 -0.183) 30.495 6.147 ( 13.178 -13.178 30.922) 36.105 6.548 ( 3.998 -3.998 -0.200) 5.658 9.493 ( -65.657 65.657 -5.380) 93.009 9.958 ( -37.389 37.389 -0.056) 52.876 13.382 ( 60.051 -60.051 -0.784) 84.929 15.673 ( 28.503 -28.503 3.532) 40.464 16.433 ( -0.168 0.168 0.055) 0.244 16.540 ( -0.930 0.930 -2.686) 2.991 16.694 ( 15.112 -15.112 2.687) 21.540 18.484 ( -4.378 4.378 -2.386) 6.636 18.899 ( 5.052 -5.052 6.086) 9.385 19.992 ( -11.241 11.241 -2.730) 16.130 20.066 ( -1.718 1.718 0.211) 2.438 20.147 ( -1.273 1.273 -0.002) 1.800 21.718 ( 21.952 -21.952 -1.713) 31.092 24.224 ( -9.690 9.690 3.193) 14.071 26.087 ( -18.087 18.087 -11.275) 27.954 26.444 ( -1.862 1.862 1.921) 3.259 28.044 ( 25.771 -25.771 -3.915) 36.655 29.636 ( -27.676 27.676 -31.312) 50.124 30.406 ( -10.554 10.554 0.148) 14.926 ======================= Grid point 83 (40/105) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 0.000 -3.132 -12.677) 13.059 2.520 ( -0.000 -3.404 0.914) 3.525 2.731 ( 0.000 -4.263 -3.360) 5.428 3.072 ( 0.000 1.563 -8.846) 8.983 3.278 ( 0.000 -4.263 -4.184) 5.973 3.432 ( 0.000 -1.749 -12.930) 13.047 5.575 ( -0.000 -12.867 12.654) 18.047 5.638 ( 0.000 -14.433 -10.722) 17.980 6.487 ( 0.000 8.510 1.148) 8.587 6.616 ( 0.000 21.203 -23.619) 31.740 7.295 ( -0.000 -59.247 -0.311) 59.248 8.422 ( -0.000 -56.688 2.451) 56.741 10.204 ( -0.000 -58.014 3.972) 58.150 14.533 ( 0.000 35.205 -1.277) 35.228 14.822 ( 0.000 75.994 -0.148) 75.994 15.612 ( 0.000 44.613 -4.131) 44.803 16.433 ( -0.000 -0.520 0.696) 0.869 16.444 ( -0.000 -0.372 1.672) 1.713 18.480 ( -0.000 -7.283 3.165) 7.941 18.966 ( 0.000 8.705 -5.483) 10.288 20.016 ( -0.000 -1.277 0.501) 1.372 20.072 ( 0.000 0.628 0.005) 0.628 20.548 ( -0.000 -27.952 5.565) 28.500 21.699 ( 0.000 18.130 -3.947) 18.554 24.530 ( -0.000 -19.552 2.365) 19.695 25.515 ( 0.000 7.288 -3.203) 7.961 27.382 ( -0.000 -42.239 0.374) 42.241 28.259 ( -0.000 -29.180 27.885) 40.361 29.216 ( 0.000 0.846 -4.721) 4.796 29.576 ( 0.000 20.877 0.400) 20.881 ======================= Grid point 84 (41/105) ======================= q-point: (-0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 0.000 -30.121) 30.121 0.607 ( 0.000 0.000 -30.121) 30.121 1.118 ( 0.000 0.000 -55.257) 55.257 2.688 ( 0.000 0.000 -8.167) 8.167 2.688 ( 0.000 0.000 -8.167) 8.167 2.900 ( -0.000 -0.000 1.568) 1.568 4.839 ( 0.000 0.000 -2.892) 2.892 4.839 ( 0.000 0.000 -2.892) 2.892 5.320 ( -0.000 -0.000 2.022) 2.022 5.320 ( -0.000 -0.000 2.022) 2.022 6.639 ( 0.000 0.000 -1.554) 1.554 8.173 ( -0.000 -0.000 0.374) 0.374 8.597 ( -0.000 -0.000 4.466) 4.466 16.483 ( -0.000 -0.000 1.099) 1.099 16.483 ( -0.000 -0.000 1.099) 1.099 16.802 ( 0.000 0.000 -5.501) 5.501 17.295 ( 0.000 0.000 -1.016) 1.016 17.295 ( 0.000 0.000 -1.016) 1.016 18.296 ( -0.000 -0.000 0.831) 0.831 18.398 ( -0.000 -0.000 0.992) 0.992 19.686 ( -0.000 -0.000 2.216) 2.216 20.024 ( 0.000 0.000 -0.094) 0.094 20.076 ( -0.000 -0.000 0.537) 0.537 23.663 ( -0.000 -0.000 0.004) 0.004 23.663 ( -0.000 -0.000 0.004) 0.004 23.900 ( -0.000 -0.000 1.219) 1.219 26.383 ( -0.000 -0.000 1.285) 1.285 26.383 ( -0.000 -0.000 1.285) 1.285 29.080 ( 0.000 0.000 -1.282) 1.282 30.232 ( -0.000 -0.000 0.200) 0.200 ======================= Grid point 85 (42/105) ======================= q-point: ( 0.25 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( -0.000 16.034 13.042) 20.668 2.473 ( 0.000 21.437 1.835) 21.515 2.670 ( -0.000 -0.460 0.306) 0.553 2.846 ( 0.000 9.527 0.633) 9.548 3.015 ( -0.000 13.253 8.172) 15.570 3.146 ( 0.000 9.356 1.809) 9.529 4.792 ( -0.000 -1.326 29.048) 29.079 5.735 ( -0.000 8.901 11.113) 14.238 5.952 ( 0.000 27.491 -5.131) 27.965 6.518 ( -0.000 -6.143 -0.383) 6.155 7.283 ( 0.000 56.500 0.227) 56.500 8.511 ( 0.000 50.206 -1.414) 50.226 10.354 ( 0.000 59.824 -2.601) 59.880 14.494 ( -0.000 -36.610 0.519) 36.614 14.808 ( -0.000 -76.755 0.368) 76.756 15.480 ( -0.000 -38.260 1.885) 38.306 16.457 ( -0.000 -0.884 -0.372) 0.959 16.501 ( 0.000 -0.400 -0.884) 0.970 18.588 ( 0.000 8.950 -1.666) 9.103 18.751 ( -0.000 -6.277 3.886) 7.382 20.026 ( 0.000 1.063 -0.072) 1.065 20.069 ( -0.000 -1.440 0.093) 1.443 20.750 ( 0.000 28.657 -3.318) 28.848 21.572 ( -0.000 -20.396 1.843) 20.479 24.610 ( 0.000 20.627 -1.252) 20.665 25.422 ( -0.000 -10.832 1.239) 10.902 27.398 ( 0.000 41.124 -0.313) 41.126 29.090 ( -0.000 -5.085 1.496) 5.300 29.498 ( -0.000 -22.525 -7.035) 23.598 29.843 ( 0.000 -1.437 -28.890) 28.926 ======================= Grid point 86 (43/105) ======================= q-point: ( 0.25 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 2.971 12.663 6.889) 14.719 2.651 ( -6.507 6.324 0.357) 9.081 2.669 ( -6.262 9.828 0.383) 11.659 2.916 ( -2.785 1.242 1.402) 3.356 3.336 ( 1.036 11.053 0.292) 11.105 3.419 ( 9.838 8.815 -0.004) 13.210 4.815 ( -0.864 4.901 23.723) 24.239 5.891 ( -5.089 10.606 3.674) 12.324 6.325 ( -0.267 -8.851 -1.633) 9.004 6.593 ( 8.933 21.570 -8.257) 24.764 8.155 ( -14.558 61.160 0.790) 62.874 9.195 ( 12.345 -26.999 -0.586) 29.693 11.922 ( 23.429 64.361 -1.788) 68.516 12.839 ( -24.492 -34.943 0.341) 42.672 14.551 ( 24.533 -29.111 1.101) 38.086 14.705 ( -3.146 -25.812 -0.125) 26.003 16.425 ( -0.457 -0.627 0.412) 0.878 16.534 ( 4.150 -1.489 -1.046) 4.532 18.622 ( -0.335 -6.033 2.702) 6.619 18.776 ( 0.201 9.098 -2.057) 9.330 20.048 ( 1.085 -1.849 0.458) 2.192 20.065 ( 1.983 1.369 -0.206) 2.419 21.015 ( -15.564 14.383 -1.217) 21.228 21.144 ( -8.952 -13.669 0.740) 16.357 25.008 ( -1.430 17.591 0.581) 17.659 25.369 ( 18.180 -11.828 -0.358) 21.692 27.766 ( -26.886 14.140 -1.138) 30.399 28.023 ( -48.741 -13.297 -1.521) 50.545 29.737 ( 36.595 -18.910 1.199) 41.209 30.107 ( 28.206 -1.269 -13.359) 31.235 ======================= Grid point 87 (44/105) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( -2.096 -14.075 -14.116) 20.044 2.439 ( 6.107 -6.957 -12.403) 15.476 2.732 ( -0.873 2.631 1.187) 3.015 3.094 ( 1.144 0.707 -13.181) 13.250 3.170 ( -2.252 -3.554 -10.397) 11.216 3.427 ( 4.282 -3.924 -17.427) 18.369 5.379 ( 5.259 -11.716 2.703) 13.123 5.405 ( 4.327 -12.588 -7.449) 15.253 5.855 ( -10.434 -42.368 1.855) 43.674 6.588 ( -3.706 6.194 0.481) 7.234 6.960 ( -0.778 9.508 -21.621) 23.632 8.046 ( 57.807 -53.012 6.984) 78.744 9.389 ( 20.333 -45.640 1.437) 49.985 14.602 ( -61.174 60.879 0.132) 86.305 16.205 ( -14.713 34.512 -4.616) 37.801 16.420 ( 0.330 -0.555 0.852) 1.069 16.452 ( 1.695 -0.533 2.428) 3.009 16.698 ( 19.976 43.211 -3.589) 47.740 18.374 ( 1.983 -5.036 2.319) 5.888 19.108 ( -3.437 7.982 -5.069) 10.060 19.812 ( 0.130 -26.725 3.850) 27.001 20.061 ( -0.240 -4.104 -0.029) 4.111 20.105 ( 2.348 -1.471 0.420) 2.803 22.027 ( -11.810 26.408 0.330) 28.930 24.171 ( 2.354 -18.573 -1.011) 18.749 25.573 ( 11.253 -17.511 4.207) 21.236 26.505 ( -5.896 -16.087 1.303) 17.183 27.896 ( 23.595 -35.530 21.939) 47.963 28.993 ( -11.734 4.209 1.680) 12.579 30.144 ( 15.692 2.099 -0.464) 15.838 ======================= Grid point 89 (45/105) ======================= q-point: (-0.08 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 11.104 11.104 -18.123) 23.980 1.773 ( 14.484 14.484 -7.609) 21.852 2.657 ( 0.465 0.465 -9.671) 9.693 2.786 ( -0.301 -0.301 1.443) 1.504 3.059 ( 3.095 3.095 -0.499) 4.405 3.209 ( 17.339 17.339 -2.420) 24.640 4.763 ( -2.685 -2.685 -28.364) 28.617 5.631 ( 0.802 0.802 -16.780) 16.818 5.905 ( 21.711 21.711 5.271) 31.153 5.991 ( 20.854 20.854 -0.236) 29.493 6.560 ( -3.020 -3.020 0.488) 4.298 9.585 ( 63.511 63.511 3.487) 89.886 9.959 ( 37.209 37.209 0.024) 52.622 13.395 ( -59.434 -59.434 0.447) 84.054 15.614 ( -27.032 -27.032 -2.198) 38.292 16.433 ( -0.538 -0.538 0.007) 0.760 16.586 ( 0.143 0.143 1.877) 1.887 16.650 ( -13.831 -13.831 -1.724) 19.635 18.523 ( 4.595 4.595 1.354) 6.639 18.790 ( -3.643 -3.643 -4.314) 6.719 20.036 ( 10.733 10.733 1.548) 15.257 20.061 ( 1.856 1.856 -0.187) 2.631 20.147 ( 0.976 0.976 0.007) 1.380 21.748 ( -23.051 -23.051 1.186) 32.620 24.174 ( 8.855 8.855 -1.754) 12.645 26.267 ( 21.847 21.847 6.313) 31.535 26.415 ( 0.253 0.253 -0.923) 0.990 28.104 ( -30.039 -30.039 1.997) 42.529 30.289 ( 12.594 12.594 21.265) 27.738 30.452 ( 12.206 12.206 12.706) 21.434 ======================= Grid point 90 (46/105) ======================= q-point: ( 0.25 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 2.708 8.130 3.753) 9.355 2.647 ( -2.373 3.004 -1.302) 4.044 2.707 ( -8.702 9.208 1.902) 12.811 2.841 ( -5.115 -0.285 1.271) 5.278 3.543 ( -3.826 12.147 -2.192) 12.922 3.708 ( 7.328 2.848 -5.367) 9.519 4.928 ( -0.837 7.055 18.173) 19.513 5.933 ( -8.232 7.287 3.386) 11.503 6.115 ( 0.239 -9.644 -2.329) 9.925 7.123 ( 6.289 13.894 -11.100) 18.863 8.071 ( -3.744 -67.703 -1.063) 67.815 9.252 ( -1.352 63.195 0.936) 63.216 12.218 ( 12.925 -46.086 0.992) 47.875 12.689 ( 16.921 -16.822 -0.637) 23.869 14.499 ( -13.273 11.103 0.461) 17.310 15.160 ( 17.091 51.762 -1.306) 54.526 16.423 ( 0.935 -0.314 1.312) 1.642 16.586 ( 5.282 -3.058 -1.456) 6.275 18.515 ( 0.824 -4.926 2.046) 5.397 18.929 ( -1.551 7.285 -2.202) 7.766 20.049 ( 2.928 -1.495 0.694) 3.360 20.151 ( 3.506 1.342 -0.422) 3.777 20.579 ( -9.317 -17.120 0.932) 19.513 20.987 ( -18.800 14.099 -0.590) 23.507 25.062 ( 4.656 -15.401 1.624) 16.171 25.552 ( -8.527 9.653 -0.710) 12.899 26.822 ( -17.558 -9.405 1.784) 19.998 27.492 ( -30.502 4.814 -4.414) 31.193 30.016 ( 34.644 -24.798 1.936) 42.649 30.656 ( 23.517 -0.093 -3.616) 23.793 ======================= Grid point 93 (47/105) ======================= q-point: (-0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 8.491 8.491 -12.277) 17.172 2.175 ( 6.396 6.396 -4.181) 9.965 2.670 ( -0.123 -0.123 -9.620) 9.622 2.742 ( -1.664 -1.664 2.229) 3.241 3.180 ( 2.822 2.822 2.773) 4.859 3.691 ( 8.010 8.010 2.689) 11.643 4.750 ( 1.911 1.911 -26.723) 26.859 5.687 ( 1.075 1.075 -5.240) 5.456 6.391 ( -5.163 -5.163 2.013) 7.574 6.698 ( 16.325 16.325 10.336) 25.295 7.039 ( 31.124 31.124 -1.820) 44.053 10.335 ( -40.893 -40.893 1.184) 57.843 11.476 ( 38.350 38.350 -0.327) 54.236 12.860 ( 46.525 46.525 1.348) 65.810 14.447 ( -30.673 -30.673 -0.277) 43.379 15.871 ( -22.474 -22.474 -1.106) 31.802 16.432 ( 0.445 0.445 -1.022) 1.200 16.701 ( 2.583 2.583 2.283) 4.308 18.644 ( -1.508 -1.508 -2.140) 3.021 18.717 ( 2.663 2.663 1.093) 3.922 20.159 ( 2.740 2.740 0.196) 3.881 20.167 ( 0.096 0.096 -0.407) 0.429 20.312 ( 4.409 4.409 0.655) 6.269 20.968 ( -15.877 -15.877 0.293) 22.455 24.465 ( 5.600 5.600 -2.753) 8.385 26.393 ( -29.049 -29.049 5.685) 41.472 26.414 ( -0.250 -0.250 -3.342) 3.361 27.190 ( 0.518 0.518 4.568) 4.626 30.755 ( 10.400 10.400 2.701) 14.954 30.875 ( 9.339 9.339 7.996) 15.439 ======================= Grid point 94 (48/105) ======================= q-point: (-0.75 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( -1.296 1.296 1.215) 2.198 2.693 ( -2.460 2.460 -2.406) 4.229 2.716 ( -3.845 3.845 2.075) 5.821 2.733 ( -7.265 7.265 3.699) 10.920 3.630 ( -9.044 9.044 -3.178) 13.179 3.810 ( 2.135 -2.135 -7.737) 8.305 5.001 ( -3.808 3.808 16.131) 17.006 5.900 ( -4.446 4.446 3.164) 7.039 6.024 ( 1.837 -1.837 -1.893) 3.214 7.249 ( 34.877 -34.877 -1.423) 49.343 7.328 ( -3.216 3.216 -11.897) 12.737 10.166 ( -44.016 44.016 1.372) 62.263 11.510 ( 39.705 -39.705 -0.190) 56.152 12.735 ( 49.576 -49.576 0.599) 70.114 14.475 ( -35.425 35.425 -0.154) 50.099 16.033 ( -24.451 24.451 -1.368) 34.607 16.433 ( 0.757 -0.757 1.821) 2.113 16.610 ( 4.703 -4.703 -1.672) 6.858 18.473 ( 2.865 -2.865 1.687) 4.389 18.987 ( -4.387 4.387 -2.225) 6.591 20.116 ( 1.318 -1.318 0.428) 1.913 20.215 ( 7.734 -7.734 0.830) 10.969 20.222 ( 1.361 -1.361 -0.419) 1.970 20.933 ( -15.259 15.259 0.229) 21.580 24.803 ( 6.399 -6.399 -2.321) 9.342 25.495 ( -8.452 8.452 6.594) 13.651 26.909 ( -25.058 25.058 0.756) 35.446 27.006 ( 10.277 -10.277 -5.728) 15.622 30.113 ( 30.563 -30.563 2.194) 43.279 30.900 ( 10.031 -10.031 -1.340) 14.249 ======================= Grid point 97 (49/105) ======================= q-point: (-0.08 -0.08 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 1.667 1.667 -2.841) 3.692 2.400 ( 6.161 6.161 -10.189) 13.406 2.610 ( -3.088 -3.088 -10.809) 11.658 2.685 ( -0.921 -0.921 2.374) 2.708 3.262 ( 1.146 1.146 4.925) 5.184 3.889 ( 2.427 2.427 7.427) 8.182 4.851 ( 2.098 2.098 -24.241) 24.422 5.700 ( -0.159 -0.159 -4.190) 4.196 6.213 ( -2.931 -2.931 3.109) 5.181 7.139 ( 5.767 5.767 12.806) 15.183 8.117 ( 18.325 18.325 -2.435) 26.030 8.858 ( -23.017 -23.017 2.139) 32.621 12.799 ( 24.166 24.166 -1.294) 34.200 13.433 ( -15.918 -15.918 1.295) 22.549 14.516 ( 25.827 25.827 0.350) 36.526 14.973 ( -19.556 -19.556 -0.426) 27.660 16.454 ( 0.449 0.449 -1.853) 1.959 16.778 ( 1.120 1.120 2.948) 3.346 18.574 ( -1.086 -1.086 -2.149) 2.641 18.817 ( 1.474 1.474 1.973) 2.870 20.164 ( -0.137 -0.137 -0.685) 0.712 20.245 ( 1.301 1.301 0.656) 1.953 20.440 ( 2.129 2.129 -0.160) 3.014 20.550 ( -5.141 -5.141 0.267) 7.276 24.607 ( 1.716 1.716 -3.199) 4.015 25.184 ( -21.062 -21.062 2.234) 29.870 26.404 ( -0.185 -0.185 -5.278) 5.285 27.341 ( 2.383 2.383 8.809) 9.432 31.025 ( 3.270 3.270 -0.523) 4.654 31.172 ( 4.638 4.638 2.825) 7.142 ======================= Grid point 100 (50/105) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( -4.074 1.639 6.024) 7.455 2.542 ( 4.010 1.593 -3.995) 5.880 2.754 ( -7.328 -2.395 6.260) 9.931 2.897 ( 6.839 -2.273 -2.850) 7.750 3.390 ( -6.658 -0.770 7.586) 10.123 3.505 ( 4.523 0.485 -2.083) 5.003 5.820 ( -7.451 1.393 2.558) 8.000 5.938 ( 1.576 1.393 -6.140) 6.490 6.159 ( -5.529 -1.912 -8.799) 10.566 6.361 ( 11.527 -0.475 17.687) 21.117 7.997 ( -67.916 -5.840 2.395) 68.208 9.313 ( 61.560 0.954 -1.800) 61.593 12.286 ( -46.181 8.293 -2.049) 46.965 12.653 ( -12.441 19.500 0.902) 23.148 14.529 ( 6.625 -11.859 -0.890) 13.614 15.079 ( 51.082 17.437 2.281) 54.024 16.498 ( -1.452 2.624 2.416) 3.851 16.518 ( 0.529 2.820 -3.113) 4.234 18.649 ( -6.481 0.644 -3.980) 7.632 18.778 ( 6.505 -1.115 4.718) 8.113 20.089 ( -1.519 3.052 -0.994) 3.551 20.122 ( 1.698 3.047 0.929) 3.610 20.639 ( -16.531 -12.409 -1.747) 20.744 20.949 ( 15.674 -15.564 1.100) 22.116 25.065 ( -26.609 -2.097 2.780) 26.836 25.588 ( 24.499 4.691 -3.124) 25.139 26.990 ( -15.051 -21.160 -6.499) 26.768 27.263 ( 13.472 -33.857 4.759) 36.749 30.210 ( -18.786 31.488 -8.377) 37.611 30.477 ( 8.400 26.859 3.840) 28.403 ======================= Grid point 101 (51/105) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( -3.359 3.359 6.290) 7.882 2.613 ( 2.531 -2.531 -2.756) 4.517 2.643 ( -4.131 4.131 9.072) 10.790 2.979 ( 2.400 -2.400 -6.655) 7.471 3.269 ( -1.694 1.694 17.161) 17.327 3.557 ( 2.002 -2.002 -1.797) 3.354 5.765 ( -5.162 5.162 11.125) 13.307 5.944 ( -8.385 8.385 -25.300) 27.941 6.096 ( 6.717 -6.717 1.364) 9.596 6.480 ( 6.522 -6.522 22.393) 24.218 7.150 ( -32.934 32.934 3.173) 46.684 10.254 ( 42.255 -42.255 -2.562) 59.812 11.495 ( -39.114 39.114 0.515) 55.318 12.785 ( -48.255 48.255 -1.853) 68.268 14.463 ( 33.256 -33.256 0.415) 47.033 15.948 ( 23.300 -23.300 2.429) 33.040 16.510 ( -2.368 2.368 2.690) 4.296 16.559 ( -1.368 1.368 -4.020) 4.462 18.586 ( -3.491 3.491 -3.426) 6.009 18.832 ( 3.919 -3.919 4.879) 7.384 20.141 ( -1.945 1.945 -0.648) 2.826 20.195 ( -0.729 0.729 0.834) 1.326 20.266 ( -6.029 6.029 -1.464) 8.651 20.950 ( 15.509 -15.509 -0.527) 21.939 24.642 ( -6.387 6.387 5.131) 10.388 25.953 ( 14.320 -14.320 -14.265) 24.771 26.671 ( -4.450 4.450 8.892) 10.893 26.990 ( 16.466 -16.466 -3.688) 23.577 30.336 ( -25.461 25.461 -9.770) 37.309 30.831 ( -9.139 9.139 1.498) 13.011 ======================= Grid point 110 (52/105) ======================= q-point: ( 0.44 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( -0.000 7.053 5.468) 8.924 2.587 ( 0.000 0.019 -6.825) 6.825 2.903 ( -0.000 -4.168 -1.328) 4.375 3.062 ( 0.000 9.293 -2.209) 9.552 3.360 ( -0.000 0.389 0.365) 0.534 3.552 ( 0.000 9.178 -6.138) 11.042 5.357 ( -0.000 -2.098 23.111) 23.206 6.058 ( -0.000 -12.885 -4.190) 13.550 6.250 ( 0.000 11.287 2.549) 11.571 6.634 ( 0.000 18.466 -16.959) 25.072 8.421 ( -0.000 -49.039 -1.231) 49.055 8.960 ( 0.000 5.138 1.051) 5.245 11.504 ( -0.000 -81.795 2.271) 81.826 13.239 ( 0.000 83.865 -1.074) 83.872 14.277 ( -0.000 -7.482 -1.117) 7.565 14.779 ( 0.000 41.574 -0.671) 41.579 16.428 ( -0.000 -0.660 0.841) 1.070 16.447 ( -0.000 -1.272 -0.246) 1.296 18.555 ( -0.000 -7.215 3.598) 8.062 18.893 ( 0.000 8.911 -4.196) 9.850 20.025 ( -0.000 -0.990 0.589) 1.152 20.059 ( 0.000 0.822 -0.138) 0.833 20.914 ( -0.000 -20.571 4.675) 21.095 21.470 ( 0.000 15.368 -4.516) 16.018 24.852 ( -0.000 -18.471 3.035) 18.718 25.356 ( 0.000 16.134 -3.803) 16.576 28.196 ( -0.000 -38.847 -1.441) 38.873 28.332 ( -0.000 -13.875 10.475) 17.386 29.133 ( 0.000 19.913 1.389) 19.961 29.369 ( 0.000 -1.808 -10.913) 11.062 ======================= Grid point 111 (53/105) ======================= q-point: (-0.22 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 0.000 -28.567 -19.785) 34.750 1.577 ( 0.000 -25.036 -21.076) 32.726 2.308 ( 0.000 -12.776 -43.242) 45.090 2.811 ( 0.000 3.180 -1.547) 3.536 2.953 ( 0.000 -4.717 -12.559) 13.416 2.961 ( 0.000 -4.463 -7.289) 8.547 4.993 ( 0.000 -6.364 -6.639) 9.197 5.047 ( -0.000 -12.623 -3.076) 12.992 5.506 ( -0.000 -24.886 3.146) 25.084 5.656 ( -0.000 -37.859 -0.202) 37.859 6.667 ( 0.000 1.496 -1.853) 2.381 7.903 ( 0.000 42.450 -11.479) 43.975 8.465 ( -0.000 -28.352 1.281) 28.381 16.452 ( -0.000 0.170 1.735) 1.743 16.459 ( -0.000 -0.556 1.882) 1.963 16.590 ( 0.000 54.656 0.166) 54.657 16.766 ( 0.000 19.102 -7.673) 20.586 17.032 ( 0.000 29.265 -2.336) 29.358 18.306 ( -0.000 -3.201 1.502) 3.536 18.978 ( -0.000 -35.133 0.432) 35.135 19.421 ( 0.000 6.696 -3.036) 7.352 20.029 ( -0.000 -0.478 -0.110) 0.491 20.072 ( -0.000 -0.850 0.717) 1.112 22.802 ( 0.000 43.072 -0.278) 43.073 23.888 ( -0.000 -16.036 3.676) 16.452 24.790 ( -0.000 -47.920 1.550) 47.945 26.365 ( -0.000 -3.431 1.358) 3.690 27.156 ( -0.000 -65.719 35.873) 74.872 29.134 ( 0.000 -1.553 -2.073) 2.590 30.153 ( 0.000 7.433 0.308) 7.439 ======================= Grid point 112 (54/105) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 0.000 25.981 0.000) 25.981 1.890 ( 0.000 35.331 0.000) 35.331 2.358 ( 0.000 38.966 0.000) 38.966 2.651 ( 0.000 0.979 0.000) 0.979 2.729 ( 0.000 6.044 0.000) 6.044 2.991 ( 0.000 4.690 0.000) 4.690 4.458 ( -0.000 -3.859 -0.000) 3.859 5.338 ( 0.000 14.813 0.000) 14.813 5.428 ( 0.000 27.680 0.000) 27.680 6.259 ( 0.000 45.279 0.000) 45.279 6.600 ( -0.000 -2.269 -0.000) 2.269 7.456 ( 0.000 51.886 0.000) 51.886 9.296 ( 0.000 49.901 0.000) 49.901 15.468 ( -0.000 -58.361 -0.000) 58.361 16.122 ( -0.000 -44.301 -0.000) 44.301 16.139 ( -0.000 -42.004 -0.000) 42.004 16.479 ( -0.000 -0.763 -0.000) 0.763 16.511 ( 0.000 0.374 0.000) 0.374 18.445 ( 0.000 6.887 0.000) 6.887 18.801 ( -0.000 -3.863 -0.000) 3.863 19.963 ( 0.000 14.067 0.000) 14.067 20.091 ( -0.000 -0.560 -0.000) 0.560 20.150 ( 0.000 27.318 0.000) 27.318 22.051 ( -0.000 -30.996 -0.000) 30.996 24.270 ( 0.000 14.698 0.000) 14.698 25.461 ( 0.000 11.771 0.000) 11.771 26.654 ( 0.000 29.067 0.000) 29.067 29.122 ( 0.000 0.327 0.000) 0.327 29.930 ( -0.000 -15.706 -0.000) 15.706 30.450 ( -0.000 -10.647 -0.000) 10.647 ======================= Grid point 113 (55/105) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 5.362 18.798 0.000) 19.547 2.237 ( -13.534 25.186 0.000) 28.592 2.631 ( -3.039 2.403 0.000) 3.875 2.842 ( -1.176 3.600 0.000) 3.787 3.124 ( 3.700 9.433 0.000) 10.133 3.178 ( 14.425 14.836 0.000) 20.692 4.436 ( -0.799 3.096 0.000) 3.198 5.613 ( -0.939 12.372 0.000) 12.407 6.142 ( 12.625 27.676 0.000) 30.420 6.516 ( -0.662 -5.475 -0.000) 5.515 6.917 ( -22.198 60.025 0.000) 63.998 9.149 ( 48.527 30.003 -0.000) 57.053 10.625 ( 24.067 65.828 0.000) 70.090 13.525 ( -57.527 -45.361 0.000) 73.259 15.344 ( -11.521 -36.134 -0.000) 37.926 15.549 ( 35.142 -58.684 -0.000) 68.402 16.437 ( -1.242 -0.841 0.000) 1.500 16.563 ( 4.073 -0.142 -0.000) 4.076 18.614 ( 0.939 8.223 0.000) 8.277 18.703 ( -0.649 -4.596 -0.000) 4.641 20.038 ( 1.326 1.635 0.000) 2.105 20.082 ( 1.412 -1.785 -0.000) 2.276 20.611 ( -13.826 25.983 0.000) 29.432 21.511 ( -6.170 -22.978 -0.000) 23.792 24.571 ( -5.120 22.989 0.000) 23.552 25.646 ( 21.542 -12.785 -0.000) 25.050 27.219 ( -14.678 35.607 0.000) 38.514 28.421 ( -44.096 -19.081 0.000) 48.047 30.010 ( 27.432 -9.718 -0.000) 29.103 30.433 ( 18.548 -9.879 -0.000) 21.014 ======================= Grid point 114 (56/105) ======================= q-point: (-0.56 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( -0.674 0.548 -0.510) 1.008 2.593 ( 1.211 1.635 -5.381) 5.753 2.796 ( -0.974 -4.379 -3.911) 5.951 3.112 ( -7.465 6.381 -1.334) 9.911 3.440 ( 5.341 -0.422 -7.756) 9.427 3.710 ( -1.241 7.554 -12.925) 15.022 5.334 ( 1.621 -1.902 14.083) 14.303 5.802 ( 1.243 -12.806 -4.770) 13.721 6.379 ( -7.628 10.776 2.417) 13.422 6.939 ( -17.908 -60.369 -1.857) 62.996 7.029 ( -0.202 11.076 -14.966) 18.620 9.055 ( 51.520 -39.066 0.968) 64.664 10.395 ( 26.086 -62.703 2.651) 67.964 13.532 ( -60.295 43.927 -0.030) 74.599 15.453 ( -0.145 45.352 -0.580) 45.355 15.725 ( 23.614 58.131 -3.754) 62.857 16.426 ( 1.218 -0.650 1.950) 2.389 16.440 ( 1.961 -1.919 -0.149) 2.748 18.433 ( 1.207 -5.926 2.670) 6.611 19.046 ( -1.688 7.744 -4.064) 8.907 20.000 ( 0.301 -2.619 1.154) 2.877 20.100 ( 2.531 0.378 -0.199) 2.566 20.378 ( -6.218 -24.101 3.091) 25.081 21.624 ( -14.268 17.429 -1.955) 22.609 24.560 ( 6.365 -19.606 0.425) 20.618 25.669 ( 6.897 2.670 -0.790) 7.438 26.900 ( -23.999 -27.706 4.313) 36.907 28.171 ( -4.632 -14.941 3.834) 16.105 28.968 ( 5.583 -10.184 3.323) 12.080 30.096 ( 28.747 4.715 -2.100) 29.207 ======================= Grid point 117 (57/105) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( 4.182 13.002 0.000) 13.658 2.411 ( -8.912 15.008 0.000) 17.455 2.627 ( -2.572 2.081 0.000) 3.309 2.824 ( -4.444 0.870 0.000) 4.529 3.329 ( -1.095 10.688 0.000) 10.744 3.662 ( 11.673 6.638 -0.000) 13.429 4.545 ( -0.269 8.329 0.000) 8.333 5.752 ( -4.564 7.359 0.000) 8.659 6.328 ( -1.106 -8.992 -0.000) 9.059 6.898 ( 11.678 20.057 0.000) 23.209 7.899 ( -8.491 68.003 0.000) 68.531 9.380 ( 3.206 -59.426 -0.000) 59.512 12.358 ( -1.631 44.018 0.000) 44.048 12.634 ( 26.249 8.845 -0.000) 27.699 14.561 ( -9.347 -0.990 0.000) 9.399 15.000 ( 17.214 -50.322 -0.000) 53.185 16.417 ( 0.234 -0.252 -0.000) 0.344 16.648 ( 5.607 -1.312 -0.000) 5.758 18.585 ( -0.609 -4.432 -0.000) 4.473 18.802 ( 0.408 7.553 0.000) 7.564 20.079 ( 2.655 -2.154 -0.000) 3.419 20.124 ( 3.633 1.716 -0.000) 4.018 20.699 ( -15.537 14.683 0.000) 21.378 20.913 ( -12.555 -16.539 -0.000) 20.764 24.901 ( -8.629 22.369 0.000) 23.976 25.719 ( 11.889 -19.985 -0.000) 23.254 27.078 ( -43.102 -16.931 0.000) 46.308 27.397 ( -12.911 11.281 0.000) 17.145 30.371 ( 28.427 -12.290 -0.000) 30.970 30.731 ( 20.922 -2.064 -0.000) 21.023 ======================= Grid point 118 (58/105) ======================= q-point: (-0.56 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( 2.778 -2.778 -7.703) 8.647 2.680 ( -1.433 1.433 -0.101) 2.029 2.711 ( 2.121 -2.121 -6.100) 6.797 3.094 ( -6.239 6.239 -0.438) 8.834 3.493 ( 2.372 -2.372 -12.376) 12.823 3.777 ( -4.334 4.334 -15.533) 16.699 5.329 ( 3.007 -3.007 10.354) 11.194 5.676 ( 7.079 -7.079 -5.344) 11.349 5.967 ( 26.523 -26.523 0.914) 37.520 6.408 ( -10.036 10.036 3.455) 14.607 7.207 ( -7.399 7.399 -16.127) 19.224 9.298 ( 71.198 -71.198 3.433) 100.748 9.954 ( 37.850 -37.850 0.101) 53.528 13.346 ( -61.566 61.566 0.836) 87.071 15.813 ( -31.952 31.952 -2.804) 45.274 16.430 ( 1.092 -1.092 2.355) 2.816 16.440 ( 2.375 -2.375 -0.266) 3.369 16.820 ( -16.864 16.864 -3.050) 24.043 18.383 ( 3.496 -3.496 2.179) 5.404 19.109 ( -5.041 5.041 -3.745) 8.052 19.868 ( 12.503 -12.503 2.911) 17.921 20.068 ( 1.264 -1.264 0.091) 1.791 20.147 ( 2.051 -2.051 -0.020) 2.900 21.660 ( -20.427 20.427 0.953) 28.904 24.373 ( 11.674 -11.674 -3.552) 16.888 25.620 ( 8.998 -8.998 9.481) 15.869 26.550 ( 7.073 -7.073 -2.952) 10.429 27.884 ( -7.259 7.259 2.830) 10.648 28.946 ( 20.857 -20.857 6.522) 30.209 30.434 ( 11.122 -11.122 -0.981) 15.759 ======================= Grid point 120 (59/105) ======================= q-point: (-0.22 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 8.022 5.395 -10.574) 14.327 2.338 ( 12.838 -1.094 -13.876) 18.935 2.689 ( -3.770 1.129 1.792) 4.324 2.925 ( 0.479 -0.827 -9.399) 9.448 3.134 ( 6.108 -2.515 -0.206) 6.609 3.495 ( 6.578 8.578 -1.460) 10.908 5.332 ( 4.080 1.182 -25.532) 25.883 5.935 ( -6.256 -4.520 -17.829) 19.428 6.137 ( 18.353 12.154 13.816) 25.989 6.440 ( -6.747 -3.748 1.419) 7.848 6.736 ( 52.518 3.360 -1.716) 52.653 10.104 ( -6.336 46.214 0.952) 46.656 11.132 ( 70.121 25.706 2.250) 74.718 12.512 ( -18.006 -32.618 1.123) 37.275 15.035 ( -34.278 -24.961 -1.636) 42.435 16.043 ( -45.535 8.924 -2.153) 46.452 16.442 ( 0.612 0.741 -0.987) 1.378 16.582 ( 0.638 3.487 2.985) 4.634 18.590 ( 6.210 2.401 2.744) 7.201 18.796 ( -5.384 -2.587 -5.051) 7.822 20.077 ( 1.380 3.790 0.556) 4.072 20.134 ( -0.770 2.682 -0.499) 2.835 20.334 ( 17.695 -7.318 1.790) 19.232 21.286 ( -20.387 -16.266 0.181) 26.081 24.526 ( 20.495 -2.487 -3.347) 20.915 26.057 ( -14.930 20.878 4.089) 25.991 26.768 ( 22.216 -14.762 6.501) 27.454 27.559 ( -21.962 -37.993 -0.118) 43.884 30.105 ( 19.534 27.912 21.056) 40.050 30.521 ( 0.668 20.448 -0.416) 20.463 ======================= Grid point 121 (60/105) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( 2.948 8.088 0.000) 8.609 2.485 ( -7.957 9.675 0.000) 12.527 2.590 ( -5.981 2.552 0.000) 6.503 2.736 ( -3.342 -0.561 0.000) 3.388 3.470 ( -5.588 9.582 0.000) 11.092 3.907 ( 5.802 0.624 -0.000) 5.836 4.695 ( -2.240 7.472 0.000) 7.800 5.757 ( -5.620 4.653 0.000) 7.296 6.156 ( 1.360 -6.951 -0.000) 7.083 7.335 ( 2.906 8.680 0.000) 9.153 8.145 ( 9.746 -52.608 -0.000) 53.503 9.012 ( -20.461 62.054 0.000) 65.340 12.440 ( 18.213 -48.292 -0.000) 51.613 13.276 ( 26.317 23.985 -0.000) 35.607 14.235 ( -7.647 -36.746 -0.000) 37.533 15.313 ( -3.610 47.284 0.000) 47.422 16.425 ( 0.752 -0.263 -0.000) 0.796 16.713 ( 5.299 -3.382 -0.000) 6.286 18.513 ( 1.005 -3.003 -0.000) 3.166 18.914 ( -2.078 5.131 0.000) 5.536 20.113 ( 3.438 -0.429 -0.000) 3.464 20.225 ( 3.181 0.844 -0.000) 3.291 20.437 ( -3.436 -12.522 -0.000) 12.985 20.679 ( -12.014 10.938 0.000) 16.248 25.029 ( -6.233 -3.474 0.000) 7.136 25.196 ( -21.898 3.617 0.000) 22.195 26.532 ( -12.517 8.888 0.000) 15.351 27.296 ( 2.638 -7.831 -0.000) 8.263 30.588 ( 24.500 -18.924 -0.000) 30.958 31.041 ( 12.636 -3.071 -0.000) 13.004 ======================= Grid point 124 (61/105) ======================= q-point: (-0.22 -0.11 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 4.439 1.696 -5.370) 7.170 2.553 ( 8.285 2.198 -12.019) 14.763 2.634 ( -2.355 -0.203 3.538) 4.255 2.890 ( -3.920 1.347 -8.990) 9.900 3.200 ( 8.569 -5.808 1.444) 10.452 3.655 ( -0.113 2.573 8.936) 9.300 5.417 ( 2.227 2.397 -32.141) 32.307 5.846 ( 1.249 -2.231 -8.145) 8.537 6.199 ( -7.969 -3.523 3.675) 9.457 6.648 ( 11.636 6.746 22.392) 26.121 7.936 ( 52.652 6.119 -3.394) 53.115 9.207 ( -60.138 -15.882 2.784) 62.262 12.419 ( 49.632 13.797 -0.641) 51.518 13.285 ( -25.769 29.350 0.502) 39.061 14.319 ( 39.076 -8.481 1.434) 40.011 15.204 ( -46.032 -1.324 -1.514) 46.076 16.484 ( 0.908 1.528 -2.848) 3.357 16.656 ( -0.300 3.299 4.078) 5.254 18.660 ( -3.232 -1.255 -3.898) 5.217 18.741 ( 4.186 0.799 3.238) 5.352 20.158 ( -1.315 2.701 -0.966) 3.155 20.181 ( 1.019 3.403 0.860) 3.655 20.467 ( 10.394 -5.841 0.357) 11.928 20.686 ( -12.473 -10.011 0.131) 15.994 24.804 ( 20.491 -10.798 -5.144) 23.726 25.571 ( -33.895 -19.375 5.198) 39.386 26.609 ( 3.061 -9.777 -7.677) 12.802 27.067 ( 1.067 -0.010 11.370) 11.420 30.834 ( 3.032 17.104 1.616) 17.446 30.877 ( 2.589 16.690 3.836) 17.320 ======================= Grid point 125 (62/105) ======================= q-point: (-0.22 -0.11 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 1.759 -1.759 -4.076) 4.776 2.602 ( -0.406 0.406 3.644) 3.689 2.696 ( 1.949 -1.949 -10.089) 10.458 2.844 ( -4.553 4.553 -11.453) 13.139 3.229 ( 8.270 -8.270 2.431) 11.945 3.665 ( -1.055 1.055 14.949) 15.023 5.484 ( -0.738 0.738 -34.281) 34.297 5.831 ( 2.149 -2.149 -6.608) 7.274 6.069 ( -2.139 2.139 5.909) 6.639 6.832 ( 2.258 -2.258 25.001) 25.204 8.361 ( -19.421 19.421 3.872) 27.737 8.626 ( 24.783 -24.783 -4.013) 35.277 12.895 ( -26.542 26.542 0.714) 37.543 13.330 ( 18.227 -18.227 -0.915) 25.794 14.485 ( -26.811 26.811 -0.392) 37.919 15.022 ( 21.813 -21.813 0.891) 30.862 16.513 ( -0.396 0.396 -3.734) 3.775 16.688 ( -1.981 1.981 4.581) 5.370 18.609 ( -1.166 1.166 -3.467) 3.840 18.795 ( 1.909 -1.909 3.573) 4.478 20.175 ( -0.698 0.698 -1.178) 1.537 20.235 ( -0.253 0.253 1.198) 1.250 20.452 ( -3.573 3.573 0.095) 5.054 20.525 ( 5.237 -5.237 -0.355) 7.414 24.891 ( -1.731 1.731 3.967) 4.662 24.901 ( 18.111 -18.111 -5.678) 26.235 26.578 ( 1.417 -1.417 -10.057) 10.255 27.088 ( -3.424 3.424 13.654) 14.488 30.975 ( -10.312 10.312 -1.896) 14.706 31.133 ( -3.603 3.603 2.697) 5.765 ======================= Grid point 138 (63/105) ======================= q-point: ( 0.31 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 0.000 13.390 6.865) 15.047 2.668 ( 0.000 1.032 -2.620) 2.816 2.832 ( 0.000 14.960 0.708) 14.977 2.935 ( 0.000 1.476 0.309) 1.508 3.237 ( 0.000 8.201 3.450) 8.897 3.369 ( 0.000 13.249 0.012) 13.249 4.825 ( -0.000 4.599 23.712) 24.154 5.954 ( 0.000 12.564 3.614) 13.074 6.324 ( -0.000 -6.316 -2.078) 6.649 6.494 ( 0.000 19.897 -6.996) 21.091 8.347 ( 0.000 47.776 0.721) 47.782 9.028 ( -0.000 -3.795 -0.695) 3.858 11.677 ( 0.000 75.531 -2.027) 75.558 13.179 ( -0.000 -87.298 0.529) 87.300 14.209 ( 0.000 10.033 0.647) 10.054 14.742 ( -0.000 -34.108 0.330) 34.110 16.438 ( -0.000 -1.087 0.047) 1.088 16.484 ( -0.000 -1.332 -0.592) 1.458 18.625 ( -0.000 -6.530 2.734) 7.079 18.774 ( 0.000 9.710 -2.114) 9.937 20.039 ( -0.000 -1.454 0.340) 1.493 20.044 ( 0.000 0.891 -0.085) 0.895 21.210 ( -0.000 -17.662 2.346) 17.817 21.217 ( 0.000 19.412 -3.073) 19.654 25.034 ( 0.000 21.618 -1.733) 21.687 25.143 ( -0.000 -16.403 1.884) 16.511 28.116 ( 0.000 27.461 0.584) 27.467 28.946 ( -0.000 -32.866 -2.217) 32.941 28.949 ( -0.000 -6.254 2.319) 6.670 29.743 ( 0.000 -7.885 -16.471) 18.261 ======================= Grid point 139 (64/105) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( 0.000 -9.235 -14.495) 17.187 2.305 ( 0.000 -16.242 -10.160) 19.158 2.740 ( 0.000 2.625 0.895) 2.773 3.079 ( 0.000 -0.121 -18.150) 18.151 3.207 ( 0.000 -2.899 -8.057) 8.563 3.373 ( 0.000 -4.037 -20.548) 20.941 5.327 ( -0.000 -12.011 2.821) 12.338 5.361 ( 0.000 -13.113 -9.643) 16.277 6.193 ( -0.000 -50.009 2.104) 50.053 6.625 ( 0.000 5.472 -0.365) 5.484 6.695 ( -0.000 -43.676 -11.007) 45.042 7.507 ( 0.000 1.886 -0.408) 1.930 9.186 ( -0.000 -46.238 2.336) 46.297 15.471 ( 0.000 55.920 -0.642) 55.924 16.127 ( 0.000 54.661 -0.043) 54.661 16.422 ( 0.000 11.541 -1.068) 11.591 16.423 ( -0.000 -0.492 1.477) 1.557 16.456 ( 0.000 26.846 -4.791) 27.270 18.355 ( -0.000 -5.344 2.208) 5.783 19.143 ( 0.000 8.863 -4.791) 10.075 19.835 ( -0.000 -30.550 4.421) 30.869 20.068 ( -0.000 -6.919 0.478) 6.935 20.074 ( -0.000 -0.416 0.416) 0.589 22.134 ( 0.000 27.381 -2.273) 27.475 24.162 ( -0.000 -17.759 2.045) 17.876 25.457 ( -0.000 -17.881 -0.251) 17.883 26.631 ( -0.000 -28.894 0.573) 28.899 27.533 ( -0.000 -42.985 28.377) 51.507 29.208 ( 0.000 -1.220 -2.702) 2.964 29.930 ( 0.000 14.662 0.249) 14.664 ======================= Grid point 142 (65/105) ======================= q-point: ( 0.31 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 1.815 9.695 3.601) 10.501 2.680 ( -1.335 1.349 -3.368) 3.866 2.887 ( -5.557 2.563 -0.959) 6.194 2.946 ( -8.256 7.171 1.675) 11.063 3.491 ( 8.982 4.449 -1.480) 10.132 3.645 ( -1.210 14.642 -4.256) 15.296 4.945 ( -0.766 7.698 16.346) 18.084 6.090 ( -4.404 -2.852 1.244) 5.392 6.127 ( -3.771 1.865 -0.497) 4.237 6.982 ( 7.189 17.205 -9.614) 20.979 8.250 ( -12.956 -61.946 -0.658) 63.290 9.123 ( 11.906 29.542 0.503) 31.855 11.735 ( 24.875 -71.452 1.064) 75.666 12.891 ( -24.967 30.712 -0.449) 39.583 14.635 ( 14.228 28.650 -0.018) 31.988 14.760 ( 6.342 38.159 -1.118) 38.699 16.411 ( 0.155 -0.756 0.810) 1.119 16.494 ( 3.759 -2.463 -0.639) 4.539 18.502 ( 0.488 -6.014 2.058) 6.375 18.952 ( -0.808 8.615 -2.313) 8.957 20.015 ( 0.603 -1.462 0.613) 1.696 20.090 ( 2.579 1.074 -0.204) 2.801 20.759 ( -7.730 -19.796 1.961) 21.342 21.359 ( -16.749 14.809 -1.826) 22.432 24.908 ( 8.856 -17.581 1.670) 19.757 25.515 ( 7.697 15.523 -2.171) 17.462 27.395 ( -38.773 -29.150 2.490) 48.572 28.216 ( -35.897 9.736 -3.039) 37.318 29.290 ( 35.583 -24.894 2.169) 43.481 30.099 ( 32.427 0.815 -5.130) 32.841 ======================= Grid point 143 (66/105) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 7.358 -7.358 -21.113) 23.538 2.246 ( 13.142 -13.142 -14.521) 23.585 2.772 ( -1.343 1.343 2.284) 2.971 3.096 ( 0.000 -0.000 -26.038) 26.038 3.142 ( -0.553 0.553 -7.941) 7.979 3.340 ( 4.692 -4.692 -23.978) 24.880 5.141 ( 7.996 -7.996 0.899) 11.343 5.218 ( 6.978 -6.978 -8.878) 13.274 5.369 ( 8.542 -8.542 2.143) 12.269 6.373 ( 52.113 -52.113 -1.512) 73.715 6.681 ( -1.910 1.910 -1.144) 2.934 7.796 ( -13.705 13.705 0.916) 19.404 8.678 ( 25.249 -25.249 0.522) 35.712 15.793 ( -57.351 57.351 -0.109) 81.107 16.412 ( 0.142 -0.142 1.586) 1.598 16.432 ( 1.036 -1.036 2.364) 2.782 16.744 ( -19.251 19.251 -7.282) 28.182 17.234 ( -7.729 7.729 -3.739) 11.553 18.299 ( 2.555 -2.555 1.752) 4.015 19.148 ( 12.974 -12.974 -0.534) 18.355 19.386 ( 2.411 -2.411 1.045) 3.567 20.033 ( 0.319 -0.319 -0.224) 0.503 20.077 ( 1.576 -1.576 0.596) 2.307 22.565 ( -24.340 24.340 2.362) 34.503 23.871 ( 9.516 -9.516 -1.449) 13.535 25.083 ( 26.400 -26.400 3.226) 37.474 26.352 ( 2.588 -2.588 1.217) 3.857 27.120 ( 37.158 -37.158 19.780) 56.148 29.116 ( -6.063 6.063 -1.696) 8.740 30.155 ( 0.497 -0.497 0.080) 0.707 ======================= Grid point 146 (67/105) ======================= q-point: (-0.69 -0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 0.367 3.759 1.181) 3.957 2.692 ( 0.091 2.188 -3.097) 3.793 2.807 ( -3.930 -0.494 -1.237) 4.150 2.919 ( -10.163 9.162 1.930) 13.819 3.685 ( 4.625 0.837 -4.282) 6.358 3.842 ( -6.275 11.887 -8.056) 15.671 5.061 ( -2.334 6.074 11.915) 13.576 5.893 ( 2.424 -8.993 -0.834) 9.351 6.135 ( -10.005 9.690 2.205) 14.102 6.820 ( 7.659 -56.839 -0.689) 57.357 7.338 ( 1.979 8.001 -10.293) 13.186 10.053 ( 44.920 4.722 0.417) 45.169 11.024 ( 32.597 -68.859 0.794) 76.189 12.454 ( -36.904 15.305 0.501) 39.955 15.117 ( -27.572 39.866 -0.647) 48.476 16.193 ( 8.631 47.271 -1.671) 48.081 16.414 ( 1.208 -0.402 1.577) 2.027 16.517 ( 4.484 -3.784 -0.856) 5.930 18.423 ( 2.125 -4.328 1.557) 5.067 19.061 ( -3.146 6.109 -2.219) 7.220 20.017 ( 4.570 -2.915 0.879) 5.491 20.160 ( 2.306 -1.765 -0.193) 2.910 20.235 ( -3.650 -15.352 0.810) 15.801 21.283 ( -19.698 16.508 -0.040) 25.700 24.709 ( 5.911 -16.618 -1.360) 17.690 25.624 ( -6.730 -5.047 4.353) 9.472 26.732 ( 8.828 -2.970 -1.795) 9.486 27.621 ( -38.396 11.068 -1.218) 39.978 29.434 ( 36.714 -32.964 2.901) 49.426 30.611 ( 19.500 -4.857 -1.360) 20.142 ======================= Grid point 154 (68/105) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( -3.121 0.923 4.828) 5.822 2.552 ( 3.320 -0.715 -3.619) 4.964 2.758 ( -6.962 3.006 6.844) 10.215 2.894 ( 6.173 1.642 -6.731) 9.280 3.349 ( -6.038 -2.878 13.705) 15.250 3.475 ( 5.929 -3.504 -7.694) 10.326 5.864 ( -4.900 2.933 8.771) 10.466 5.961 ( 5.001 0.890 -5.897) 7.783 6.143 ( -9.370 0.290 -23.498) 25.298 6.326 ( 8.873 -2.940 23.868) 25.633 8.009 ( -52.663 7.306 3.741) 53.299 9.145 ( 60.833 -17.371 -3.344) 63.353 12.431 ( -49.686 15.405 0.487) 52.022 13.277 ( 25.487 28.463 -0.293) 38.208 14.289 ( -38.223 -8.319 -1.529) 39.148 15.238 ( 46.478 -2.019 1.855) 46.559 16.551 ( -1.686 2.618 3.757) 4.879 16.571 ( 0.218 2.309 -4.249) 4.841 18.663 ( -4.316 0.855 -3.812) 5.822 18.750 ( 4.391 -1.644 4.346) 6.393 20.159 ( -0.880 3.482 -1.072) 3.748 20.182 ( 1.247 2.657 1.092) 3.132 20.458 ( -11.141 -5.052 -0.481) 12.243 20.683 ( 11.995 -10.679 -0.129) 16.060 24.911 ( -21.372 -10.543 5.232) 24.399 25.445 ( 30.740 -19.077 -7.143) 36.877 26.784 ( -5.356 -1.948 5.855) 8.171 26.855 ( 2.523 -7.455 -5.418) 9.555 30.729 ( -14.343 20.976 -5.407) 25.980 30.896 ( 2.578 15.520 2.596) 15.945 ======================= Grid point 166 (69/105) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 0.000 20.800 0.000) 20.800 2.453 ( 0.000 22.833 0.000) 22.833 2.667 ( 0.000 0.969 0.000) 0.969 2.852 ( 0.000 5.802 0.000) 5.802 2.919 ( 0.000 19.791 0.000) 19.791 3.128 ( 0.000 9.514 0.000) 9.514 4.445 ( 0.000 2.815 0.000) 2.815 5.630 ( 0.000 14.804 0.000) 14.804 6.004 ( 0.000 29.356 0.000) 29.356 6.522 ( -0.000 -5.754 -0.000) 5.754 7.280 ( 0.000 56.113 0.000) 56.113 8.526 ( 0.000 49.374 0.000) 49.374 10.381 ( 0.000 60.076 0.000) 60.076 14.489 ( -0.000 -36.905 -0.000) 36.905 14.804 ( -0.000 -76.749 -0.000) 76.749 15.461 ( -0.000 -37.362 -0.000) 37.362 16.461 ( -0.000 -1.086 -0.000) 1.086 16.510 ( -0.000 -0.510 -0.000) 0.510 18.605 ( 0.000 9.193 0.000) 9.193 18.710 ( -0.000 -5.291 -0.000) 5.291 20.027 ( 0.000 1.067 0.000) 1.067 20.068 ( -0.000 -1.600 -0.000) 1.600 20.785 ( 0.000 28.598 0.000) 28.598 21.554 ( -0.000 -20.728 -0.000) 20.728 24.623 ( 0.000 20.703 0.000) 20.703 25.409 ( -0.000 -11.391 -0.000) 11.391 27.402 ( 0.000 41.002 0.000) 41.002 29.075 ( -0.000 -5.533 -0.000) 5.533 29.536 ( -0.000 -24.493 -0.000) 24.493 30.207 ( -0.000 -13.739 -0.000) 13.739 ======================= Grid point 167 (70/105) ======================= q-point: (-0.50 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 0.000 3.731 1.991) 4.229 2.580 ( 0.000 -1.351 -8.389) 8.497 2.803 ( 0.000 -5.378 -3.487) 6.409 3.216 ( 0.000 6.461 -5.111) 8.238 3.359 ( 0.000 -0.144 -3.709) 3.712 3.722 ( 0.000 7.967 -15.254) 17.210 5.318 ( -0.000 -2.022 12.430) 12.593 5.790 ( -0.000 -13.934 -4.832) 14.748 6.462 ( 0.000 9.901 1.219) 9.976 7.000 ( 0.000 18.453 -14.713) 23.601 7.300 ( -0.000 -61.031 -0.204) 61.031 8.381 ( -0.000 -60.636 1.614) 60.657 10.133 ( -0.000 -56.988 2.938) 57.064 14.558 ( 0.000 34.634 -1.190) 34.655 14.823 ( 0.000 75.286 0.059) 75.286 15.692 ( 0.000 48.348 -3.666) 48.487 16.413 ( -0.000 -0.863 1.411) 1.654 16.420 ( -0.000 -1.373 0.546) 1.477 18.421 ( -0.000 -6.254 2.639) 6.788 19.063 ( 0.000 8.305 -4.030) 9.232 20.002 ( -0.000 -1.902 0.891) 2.101 20.071 ( 0.000 0.288 0.078) 0.299 20.449 ( -0.000 -26.634 4.162) 26.957 21.775 ( 0.000 16.771 -3.508) 17.134 24.485 ( -0.000 -18.592 2.025) 18.702 25.581 ( 0.000 5.363 -3.158) 6.224 27.376 ( -0.000 -43.126 0.201) 43.126 27.830 ( -0.000 -33.080 15.533) 36.545 29.318 ( 0.000 -3.021 -5.174) 5.992 29.571 ( 0.000 21.239 0.163) 21.239 ======================= Grid point 168 (71/105) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 0.000 0.000 -28.807) 28.807 1.197 ( 0.000 0.000 -28.807) 28.807 2.195 ( 0.000 0.000 -52.187) 52.187 2.857 ( -0.000 -0.000 2.638) 2.638 2.900 ( 0.000 0.000 -12.265) 12.265 2.900 ( 0.000 0.000 -12.265) 12.265 4.917 ( 0.000 0.000 -4.531) 4.531 4.917 ( 0.000 0.000 -4.531) 4.531 5.263 ( -0.000 -0.000 3.351) 3.351 5.263 ( -0.000 -0.000 3.351) 3.351 6.680 ( 0.000 0.000 -2.388) 2.388 8.163 ( -0.000 -0.000 0.649) 0.649 8.464 ( -0.000 -0.000 8.762) 8.762 16.452 ( -0.000 -0.000 1.892) 1.892 16.452 ( -0.000 -0.000 1.892) 1.892 16.955 ( 0.000 0.000 -9.447) 9.447 17.323 ( 0.000 0.000 -1.755) 1.755 17.323 ( 0.000 0.000 -1.755) 1.755 18.274 ( -0.000 -0.000 1.316) 1.316 18.370 ( -0.000 -0.000 1.715) 1.715 19.624 ( -0.000 -0.000 3.849) 3.849 20.026 ( 0.000 0.000 -0.162) 0.162 20.061 ( -0.000 -0.000 0.840) 0.840 23.663 ( 0.000 0.000 -0.010) 0.010 23.663 ( 0.000 0.000 -0.010) 0.010 23.866 ( -0.000 -0.000 2.114) 2.114 26.347 ( -0.000 -0.000 2.196) 2.196 26.347 ( -0.000 -0.000 2.196) 2.196 29.117 ( 0.000 0.000 -2.328) 2.328 30.226 ( -0.000 -0.000 0.344) 0.344 ======================= Grid point 170 (72/105) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 2.798 15.009 0.000) 15.268 2.637 ( -13.137 16.491 0.000) 21.084 2.674 ( -1.998 2.118 0.000) 2.911 2.901 ( -3.073 1.883 0.000) 3.604 3.333 ( 2.645 11.505 0.000) 11.805 3.420 ( 10.403 10.882 0.000) 15.054 4.559 ( -0.835 9.140 0.000) 9.178 5.853 ( -5.217 12.056 0.000) 13.137 6.341 ( -0.209 -9.252 -0.000) 9.254 6.678 ( 9.779 23.179 0.000) 25.158 8.147 ( -14.727 61.083 0.000) 62.833 9.201 ( 12.343 -26.813 -0.000) 29.518 11.941 ( 23.225 63.505 0.000) 67.618 12.835 ( -24.452 -35.009 -0.000) 42.703 14.540 ( 23.988 -28.805 -0.000) 37.485 14.706 ( -2.492 -25.212 -0.000) 25.335 16.421 ( -0.724 -0.852 -0.000) 1.118 16.545 ( 4.514 -1.655 -0.000) 4.808 18.594 ( -0.303 -5.638 -0.000) 5.646 18.797 ( 0.146 9.303 0.000) 9.304 20.043 ( 1.004 -1.962 -0.000) 2.204 20.067 ( 2.075 1.401 -0.000) 2.504 21.025 ( -15.171 9.851 0.000) 18.088 21.140 ( -9.530 -9.506 0.000) 13.461 25.001 ( -2.517 15.914 0.000) 16.111 25.373 ( 19.082 -9.904 -0.000) 21.500 27.775 ( -26.373 9.150 0.000) 27.915 28.042 ( -47.739 -9.014 0.000) 48.583 29.726 ( 36.595 -19.415 -0.000) 41.426 30.253 ( 25.656 -7.621 -0.000) 26.764 ======================= Grid point 171 (73/105) ======================= q-point: (-0.50 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( -1.870 -6.331 -10.129) 12.090 2.617 ( 5.419 -1.606 -5.763) 8.072 2.723 ( -0.906 -1.835 -1.263) 2.405 3.216 ( -6.200 4.283 -3.868) 8.471 3.433 ( 3.752 -0.425 -10.206) 10.882 3.842 ( -2.393 5.998 -22.753) 23.651 5.283 ( 1.226 -3.812 4.453) 5.988 5.564 ( 4.020 -11.246 -5.931) 13.334 5.810 ( -10.132 -46.054 2.494) 47.221 6.569 ( -5.864 8.091 1.276) 10.073 7.284 ( 4.307 2.708 -11.547) 12.618 7.909 ( 59.562 -59.603 6.326) 84.499 9.365 ( 21.652 -43.952 1.001) 49.006 14.600 ( -62.021 60.958 0.085) 86.962 16.283 ( -13.086 37.519 -3.151) 39.861 16.404 ( 1.211 -1.240 0.956) 1.980 16.407 ( 1.059 -1.085 1.750) 2.315 16.774 ( 18.231 43.840 -3.803) 47.632 18.332 ( 1.766 -4.295 1.876) 5.009 19.188 ( -2.820 6.486 -3.024) 7.692 19.736 ( 0.937 -27.175 3.503) 27.416 20.062 ( -0.105 -3.462 -0.029) 3.464 20.098 ( 2.609 -1.273 0.287) 2.918 22.026 ( -14.756 23.919 -0.130) 28.105 24.193 ( 6.555 -17.467 -1.097) 18.688 25.495 ( 3.359 -19.931 3.385) 20.494 26.485 ( -2.946 -13.241 0.653) 13.580 27.580 ( 31.109 -38.666 10.490) 50.724 28.990 ( -18.401 7.659 -0.696) 19.943 30.155 ( 16.280 1.299 -0.584) 16.342 ======================= Grid point 174 (74/105) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( 2.580 9.850 0.000) 10.183 2.669 ( -2.761 2.503 0.000) 3.727 2.675 ( -11.202 12.140 0.000) 16.519 2.830 ( -5.169 -0.284 0.000) 5.177 3.567 ( -3.405 12.729 0.000) 13.176 3.764 ( 7.994 4.435 -0.000) 9.141 4.736 ( -2.033 10.528 0.000) 10.722 5.898 ( -8.601 7.192 0.000) 11.211 6.137 ( 0.560 -9.563 -0.000) 9.580 7.235 ( 7.064 13.934 0.000) 15.623 8.082 ( -3.437 -67.636 -0.000) 67.724 9.243 ( -1.740 63.420 0.000) 63.444 12.208 ( 13.402 -46.011 -0.000) 47.923 12.696 ( 16.712 -17.521 -0.000) 24.213 14.494 ( -13.451 11.756 0.000) 17.864 15.173 ( 17.011 51.877 0.000) 54.594 16.410 ( 0.682 -0.461 -0.000) 0.823 16.601 ( 5.745 -3.319 -0.000) 6.635 18.494 ( 0.840 -4.646 -0.000) 4.721 18.951 ( -1.613 7.363 0.000) 7.537 20.042 ( 2.942 -1.526 -0.000) 3.314 20.156 ( 3.598 1.304 -0.000) 3.828 20.569 ( -8.864 -17.187 -0.000) 19.338 20.993 ( -19.306 13.853 0.000) 23.762 25.043 ( 4.823 -12.840 -0.000) 13.716 25.561 ( -9.986 6.414 0.000) 11.868 26.805 ( -17.303 -8.283 0.000) 19.183 27.539 ( -29.398 3.422 0.000) 29.596 29.997 ( 34.926 -25.326 -0.000) 43.142 30.695 ( 22.724 -2.071 -0.000) 22.818 ======================= Grid point 175 (75/105) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( -1.322 1.322 0.000) 1.869 2.683 ( -10.482 10.482 0.000) 14.824 2.691 ( -5.956 5.956 0.000) 8.424 2.730 ( -0.786 0.786 0.000) 1.111 3.665 ( -9.287 9.287 0.000) 13.134 3.889 ( 1.776 -1.776 -0.000) 2.512 4.833 ( -6.283 6.283 0.000) 8.885 5.864 ( -5.635 5.635 0.000) 7.969 6.045 ( 3.250 -3.250 -0.000) 4.596 7.264 ( 35.182 -35.182 -0.000) 49.755 7.447 ( -2.661 2.661 0.000) 3.763 10.152 ( -44.332 44.332 0.000) 62.694 11.512 ( 39.781 -39.781 -0.000) 56.259 12.730 ( 49.759 -49.759 -0.000) 70.370 14.476 ( -35.726 35.726 0.000) 50.525 16.047 ( -24.713 24.713 0.000) 34.949 16.415 ( 0.770 -0.770 -0.000) 1.089 16.627 ( 5.104 -5.104 -0.000) 7.218 18.455 ( 2.749 -2.749 -0.000) 3.888 19.009 ( -4.417 4.417 0.000) 6.247 20.112 ( 1.234 -1.234 -0.000) 1.745 20.206 ( 8.007 -8.007 -0.000) 11.323 20.227 ( 1.460 -1.460 -0.000) 2.065 20.931 ( -15.232 15.232 0.000) 21.541 24.827 ( 6.348 -6.348 -0.000) 8.977 25.428 ( -8.085 8.085 0.000) 11.434 26.902 ( -25.929 25.929 0.000) 36.669 27.066 ( 11.275 -11.275 -0.000) 15.945 30.092 ( 31.003 -31.003 -0.000) 43.845 30.914 ( 10.209 -10.209 -0.000) 14.438 ======================= Grid point 178 (76/105) ======================= q-point: (-0.17 -0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 4.979 4.979 -6.740) 9.747 2.396 ( 6.635 6.635 -14.660) 17.406 2.682 ( -1.910 -1.910 3.550) 4.460 2.931 ( 0.371 0.371 -15.819) 15.827 3.099 ( 0.617 0.617 5.157) 5.230 3.621 ( 3.980 3.980 3.911) 6.854 5.369 ( 2.409 2.409 -29.871) 30.065 5.858 ( -2.520 -2.520 -12.926) 13.409 6.341 ( -6.167 -6.167 2.215) 8.999 6.398 ( 13.376 13.376 19.391) 27.089 7.087 ( 31.848 31.848 -2.934) 45.136 10.301 ( -41.429 -41.429 2.125) 58.627 11.485 ( 38.694 38.694 -0.515) 54.724 12.825 ( 47.324 47.324 2.004) 66.956 14.454 ( -31.818 -31.818 -0.425) 44.999 15.903 ( -22.802 -22.802 -1.993) 32.309 16.462 ( 1.211 1.211 -2.004) 2.636 16.639 ( 2.014 2.014 3.745) 4.705 18.648 ( 3.389 3.389 2.399) 5.360 18.739 ( -2.986 -2.986 -3.949) 5.782 20.152 ( 2.380 2.380 0.446) 3.396 20.179 ( 0.367 0.367 -0.722) 0.889 20.293 ( 5.085 5.085 1.187) 7.288 20.960 ( -15.708 -15.708 0.487) 22.220 24.541 ( 6.039 6.039 -4.649) 9.724 26.220 ( -21.850 -21.850 11.549) 32.988 26.514 ( 1.597 1.597 -6.556) 6.934 27.083 ( -7.675 -7.675 5.464) 12.151 30.569 ( 19.014 19.014 12.831) 29.795 30.812 ( 8.860 8.860 -0.207) 12.532 ======================= Grid point 179 (77/105) ======================= q-point: (-0.17 -0.17 0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( 1.246 1.246 -4.766) 5.081 2.618 ( -1.023 -1.023 4.158) 4.403 2.630 ( 4.282 4.282 -11.918) 13.368 2.920 ( -0.782 -0.782 -19.055) 19.087 3.121 ( 0.361 0.361 8.915) 8.930 3.677 ( -0.023 -0.023 13.377) 13.377 5.467 ( 2.190 2.190 -34.288) 34.427 5.818 ( -0.569 -0.569 -7.692) 7.734 6.126 ( -3.557 -3.557 5.203) 7.237 6.762 ( 4.795 4.795 24.660) 25.576 8.185 ( 18.603 18.603 -4.121) 26.629 8.797 ( -23.495 -23.495 3.782) 33.442 12.833 ( 25.421 25.421 -1.975) 36.005 13.398 ( -17.163 -17.163 2.030) 24.357 14.506 ( 26.175 26.175 0.553) 37.021 14.985 ( -20.150 -20.150 -0.787) 28.507 16.509 ( 0.826 0.826 -3.559) 3.746 16.699 ( 0.865 0.865 4.722) 4.878 18.634 ( -1.344 -1.344 -3.680) 4.142 18.762 ( 1.358 1.358 3.432) 3.933 20.183 ( -0.031 -0.031 -1.189) 1.190 20.227 ( 1.108 1.108 1.149) 1.943 20.444 ( 2.547 2.547 -0.240) 3.610 20.543 ( -5.205 -5.205 0.445) 7.374 24.693 ( 1.810 1.810 -5.084) 5.692 25.119 ( -20.464 -20.464 4.277) 29.255 26.561 ( 0.670 0.670 -10.303) 10.347 27.106 ( 1.627 1.627 13.878) 14.067 31.042 ( 3.597 3.597 -1.238) 5.235 31.102 ( 6.554 6.554 3.805) 10.019 ======================= Grid point 195 (78/105) ======================= q-point: ( 0.36 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 0.000 10.242 3.503) 10.824 2.694 ( 0.000 1.420 -3.830) 4.085 2.925 ( -0.000 -2.169 -0.870) 2.337 3.089 ( 0.000 11.345 -0.606) 11.361 3.353 ( 0.000 4.217 0.254) 4.224 3.661 ( 0.000 16.176 -4.234) 16.721 4.953 ( -0.000 7.761 15.659) 17.477 6.106 ( -0.000 -12.971 -1.089) 13.017 6.206 ( 0.000 12.726 1.630) 12.830 6.897 ( 0.000 18.394 -8.945) 20.453 8.441 ( -0.000 -49.414 -0.710) 49.419 8.943 ( 0.000 5.760 0.588) 5.790 11.469 ( -0.000 -83.046 1.137) 83.054 13.256 ( 0.000 82.413 -0.645) 82.415 14.295 ( -0.000 -6.752 -0.641) 6.782 14.790 ( 0.000 43.702 -0.413) 43.704 16.415 ( -0.000 -1.212 0.464) 1.298 16.451 ( -0.000 -1.917 -0.176) 1.926 18.497 ( -0.000 -6.387 2.054) 6.709 18.960 ( 0.000 9.054 -2.359) 9.356 20.014 ( -0.000 -1.136 0.491) 1.237 20.061 ( 0.000 0.707 -0.045) 0.708 20.841 ( -0.000 -20.607 2.542) 20.763 21.544 ( 0.000 14.671 -2.639) 14.907 24.803 ( -0.000 -17.784 1.736) 17.869 25.419 ( 0.000 16.416 -2.250) 16.569 28.181 ( -0.000 -19.787 4.756) 20.351 28.219 ( -0.000 -40.754 -0.784) 40.761 29.116 ( 0.000 22.201 0.428) 22.205 29.569 ( 0.000 -9.126 -8.040) 12.163 ======================= Grid point 196 (79/105) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 0.000 -17.502 -20.155) 26.694 1.984 ( 0.000 -17.780 -19.677) 26.520 2.785 ( -0.000 1.593 2.431) 2.907 3.097 ( 0.000 2.212 -25.181) 25.278 3.164 ( 0.000 -1.559 -10.890) 11.001 3.276 ( 0.000 -5.603 -28.333) 28.882 5.112 ( -0.000 -9.860 -3.203) 10.367 5.137 ( 0.000 -9.835 -7.458) 12.343 5.434 ( -0.000 -24.982 3.899) 25.284 5.619 ( -0.000 -44.552 3.222) 44.668 6.703 ( 0.000 2.575 -1.731) 3.103 7.961 ( 0.000 25.718 3.384) 25.939 8.436 ( -0.000 -28.002 1.380) 28.036 16.414 ( -0.000 -0.257 1.987) 2.004 16.417 ( -0.000 -0.600 2.145) 2.228 16.597 ( 0.000 55.538 -0.687) 55.542 16.913 ( 0.000 25.466 -6.142) 26.196 17.104 ( 0.000 25.487 -5.226) 26.017 18.274 ( -0.000 -2.773 1.553) 3.178 18.961 ( -0.000 -39.629 1.149) 39.645 19.433 ( 0.000 6.215 1.129) 6.316 20.032 ( -0.000 -0.371 -0.189) 0.416 20.058 ( -0.000 -1.082 0.715) 1.297 22.809 ( 0.000 41.404 -0.336) 41.406 23.836 ( -0.000 -14.789 1.759) 14.894 24.757 ( -0.000 -48.312 1.656) 48.340 26.336 ( -0.000 -5.000 1.520) 5.226 26.698 ( -0.000 -36.855 14.159) 39.482 29.182 ( 0.000 -1.175 -2.621) 2.873 30.146 ( 0.000 7.353 0.349) 7.362 ======================= Grid point 199 (80/105) ======================= q-point: (-0.64 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 0.459 5.919 1.345) 6.087 2.700 ( -0.734 0.534 -4.183) 4.280 2.854 ( -1.015 -3.086 -1.915) 3.771 3.126 ( -10.503 8.594 -0.199) 13.573 3.552 ( 8.092 2.026 -3.540) 9.062 3.951 ( -4.025 15.867 -9.690) 19.022 5.095 ( -1.193 7.160 8.987) 11.552 5.856 ( 1.279 -12.307 -0.976) 12.411 6.337 ( -9.294 11.153 1.604) 14.606 6.949 ( -19.121 -66.672 -0.161) 69.360 7.268 ( 4.411 11.943 -7.987) 15.030 9.042 ( 51.912 -40.563 0.389) 65.881 10.355 ( 26.554 -61.954 1.341) 67.418 13.532 ( -60.999 43.648 0.002) 75.007 15.461 ( 2.749 46.935 -0.245) 47.016 15.787 ( 20.715 58.538 -2.268) 62.136 16.395 ( 0.610 -0.945 1.094) 1.569 16.443 ( 2.847 -2.675 -0.118) 3.908 18.390 ( 1.149 -5.192 1.501) 5.525 19.108 ( -1.615 7.205 -2.147) 7.690 19.977 ( 0.079 -3.629 0.936) 3.749 20.103 ( 2.859 0.156 -0.084) 2.864 20.331 ( -4.946 -22.733 1.561) 23.317 21.656 ( -16.239 16.225 -1.167) 22.986 24.551 ( 8.548 -17.955 0.381) 19.890 25.685 ( 2.284 -0.908 -0.666) 2.547 26.837 ( -21.817 -25.173 1.964) 33.369 28.119 ( 6.468 -23.423 1.490) 24.346 28.937 ( -4.608 -5.501 0.440) 7.189 30.134 ( 28.810 2.275 -1.544) 28.941 ======================= Grid point 200 (81/105) ======================= q-point: (-0.64 -0.19 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( -1.182 1.182 -1.285) 2.109 2.718 ( -0.164 0.164 -2.949) 2.958 2.794 ( 0.559 -0.559 -2.518) 2.640 3.101 ( -9.029 9.029 -0.199) 12.770 3.658 ( 2.988 -2.988 -4.938) 6.499 4.076 ( -10.861 10.861 -12.327) 19.694 5.158 ( -3.766 3.766 6.239) 8.203 5.735 ( 6.728 -6.728 -0.987) 9.565 5.950 ( 28.833 -28.833 0.695) 40.782 6.345 ( -11.101 11.101 2.466) 15.892 7.442 ( -2.683 2.683 -7.577) 8.473 9.249 ( 72.730 -72.730 1.537) 102.868 9.953 ( 38.010 -38.010 0.069) 53.754 13.333 ( -62.104 62.104 0.496) 87.830 15.856 ( -32.986 32.986 -1.479) 46.672 16.392 ( 1.015 -1.015 1.308) 1.942 16.445 ( 3.271 -3.271 -0.199) 4.630 16.870 ( -17.478 17.478 -1.840) 24.787 18.349 ( 3.129 -3.129 1.195) 4.584 19.166 ( -4.418 4.418 -1.880) 6.525 19.820 ( 12.949 -12.949 1.740) 18.396 20.066 ( 1.082 -1.082 0.113) 1.535 20.148 ( 2.319 -2.319 -0.014) 3.280 21.647 ( -20.225 20.225 0.423) 28.605 24.431 ( 12.254 -12.254 -2.110) 17.458 25.475 ( 6.290 -6.290 4.933) 10.172 26.601 ( 9.329 -9.329 -1.960) 13.337 27.845 ( -1.762 1.762 1.169) 2.752 28.865 ( 16.138 -16.138 2.175) 22.926 30.452 ( 11.516 -11.516 -0.696) 16.301 ======================= Grid point 210 (82/105) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.504 ( -0.879 0.879 4.596) 4.761 2.527 ( 1.415 -1.415 -4.175) 4.630 2.849 ( -5.212 5.212 8.742) 11.435 2.917 ( 0.744 -0.744 -11.104) 11.154 3.315 ( -0.619 0.619 18.654) 18.674 3.382 ( 5.182 -5.182 -14.145) 15.931 5.924 ( -2.816 2.816 8.669) 9.540 5.963 ( 0.929 -0.929 -4.426) 4.617 6.175 ( -3.083 3.083 -33.242) 33.527 6.252 ( 4.275 -4.275 30.077) 30.679 8.274 ( -18.999 18.999 4.612) 27.261 8.713 ( 24.144 -24.144 -4.495) 34.439 12.871 ( -26.672 26.672 1.683) 37.757 13.358 ( 18.390 -18.390 -1.831) 26.072 14.495 ( -26.546 26.546 -0.549) 37.545 15.003 ( 20.973 -20.973 0.975) 29.676 16.592 ( -1.380 1.380 4.687) 5.076 16.601 ( -0.591 0.591 -4.868) 4.939 18.685 ( -1.349 1.349 -3.767) 4.222 18.716 ( 1.756 -1.756 3.966) 4.680 20.201 ( -0.888 0.888 -1.330) 1.829 20.209 ( -0.107 0.107 1.363) 1.372 20.449 ( -3.104 3.104 0.206) 4.395 20.533 ( 5.271 -5.271 -0.473) 7.469 24.798 ( -1.818 1.818 5.186) 5.788 25.017 ( 19.419 -19.419 -5.699) 28.048 26.806 ( -1.978 1.978 13.801) 14.082 26.821 ( -0.316 0.316 -13.810) 13.817 31.026 ( -9.035 9.035 -3.109) 13.150 31.082 ( -3.318 3.318 2.166) 5.169 ======================= Grid point 222 (83/105) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 0.000 15.865 0.000) 15.865 2.695 ( 0.000 1.856 0.000) 1.856 2.824 ( 0.000 15.732 0.000) 15.732 2.933 ( 0.000 2.069 0.000) 2.069 3.200 ( 0.000 10.084 0.000) 10.084 3.369 ( 0.000 14.882 0.000) 14.882 4.568 ( 0.000 9.345 0.000) 9.345 5.917 ( 0.000 14.325 0.000) 14.325 6.341 ( -0.000 -8.403 -0.000) 8.403 6.568 ( 0.000 23.197 0.000) 23.197 8.340 ( 0.000 47.664 0.000) 47.664 9.035 ( -0.000 -3.737 -0.000) 3.737 11.698 ( 0.000 74.767 0.000) 74.767 13.174 ( -0.000 -87.466 -0.000) 87.466 14.203 ( 0.000 10.273 0.000) 10.273 14.738 ( -0.000 -33.422 -0.000) 33.422 16.437 ( -0.000 -1.310 -0.000) 1.310 16.490 ( -0.000 -1.520 -0.000) 1.520 18.597 ( -0.000 -6.088 -0.000) 6.088 18.795 ( 0.000 9.909 0.000) 9.909 20.035 ( -0.000 -1.558 -0.000) 1.558 20.045 ( 0.000 0.889 0.000) 0.889 21.186 ( -0.000 -17.848 -0.000) 17.848 21.249 ( 0.000 19.214 0.000) 19.214 25.052 ( 0.000 21.951 0.000) 21.951 25.123 ( -0.000 -16.524 -0.000) 16.524 28.110 ( 0.000 26.275 0.000) 26.275 28.927 ( -0.000 -6.145 -0.000) 6.145 28.966 ( -0.000 -33.513 -0.000) 33.513 29.925 ( -0.000 -14.477 -0.000) 14.477 ======================= Grid point 223 (84/105) ======================= q-point: (-0.44 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( 0.000 -5.241 -6.601) 8.428 2.512 ( 0.000 -5.973 -10.595) 12.163 2.731 ( 0.000 -1.069 -0.669) 1.262 3.316 ( 0.000 3.666 -7.348) 8.212 3.359 ( 0.000 0.140 -6.731) 6.733 3.867 ( 0.000 6.882 -25.680) 26.586 5.273 ( -0.000 -2.731 2.504) 3.705 5.524 ( -0.000 -12.915 -6.216) 14.333 6.148 ( -0.000 -53.273 2.260) 53.321 6.629 ( 0.000 6.942 -0.066) 6.943 6.815 ( -0.000 -69.736 -2.322) 69.774 7.499 ( 0.000 12.205 1.078) 12.253 9.146 ( -0.000 -44.868 1.634) 44.898 15.485 ( 0.000 55.563 -0.745) 55.568 16.127 ( 0.000 55.956 -0.034) 55.956 16.394 ( -0.000 -0.683 1.672) 1.806 16.395 ( -0.000 -1.153 1.242) 1.694 16.595 ( 0.000 41.286 -6.586) 41.808 18.314 ( -0.000 -4.516 1.780) 4.854 19.216 ( 0.000 6.855 -2.687) 7.363 19.748 ( -0.000 -31.593 4.041) 31.850 20.064 ( -0.000 -4.506 0.000) 4.506 20.067 ( -0.000 -0.741 0.353) 0.821 22.178 ( 0.000 25.491 -2.038) 25.572 24.128 ( -0.000 -17.603 1.398) 17.659 25.465 ( -0.000 -21.227 -0.549) 21.234 26.620 ( -0.000 -28.850 0.459) 28.853 27.125 ( -0.000 -36.443 13.901) 39.004 29.264 ( 0.000 -2.188 -2.743) 3.509 29.925 ( 0.000 14.559 0.196) 14.561 ======================= Grid point 224 (85/105) ======================= q-point: (-0.44 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 3.278 -3.278 -16.781) 17.409 2.504 ( 8.398 -8.398 -11.252) 16.360 2.728 ( -0.914 0.914 1.840) 2.248 3.289 ( -3.414 3.414 -6.340) 7.969 3.414 ( 1.827 -1.827 -9.923) 10.254 3.944 ( -4.086 4.086 -31.022) 31.555 5.113 ( 8.654 -8.654 1.911) 12.387 5.331 ( 4.741 -4.741 1.532) 6.878 5.380 ( 7.443 -7.443 -6.813) 12.539 6.366 ( 60.703 -60.703 1.530) 85.861 6.695 ( -3.369 3.369 -0.303) 4.775 7.719 ( -9.730 9.730 5.738) 14.908 8.668 ( 25.433 -25.433 0.463) 35.971 15.797 ( -57.895 57.895 -0.232) 81.876 16.382 ( 0.726 -0.726 1.347) 1.693 16.388 ( 0.857 -0.857 2.003) 2.341 16.872 ( -20.739 20.739 -5.241) 29.794 17.315 ( -7.825 7.825 -4.126) 11.811 18.267 ( 2.171 -2.171 1.350) 3.354 19.144 ( 18.703 -18.703 0.622) 26.457 19.358 ( -1.065 1.065 1.585) 2.187 20.037 ( 0.335 -0.335 -0.112) 0.487 20.067 ( 1.715 -1.715 0.415) 2.461 22.531 ( -24.738 24.738 1.106) 35.003 23.901 ( 10.749 -10.749 -1.428) 15.268 25.022 ( 24.154 -24.154 2.718) 34.267 26.330 ( 3.906 -3.906 0.916) 5.600 26.850 ( 31.432 -31.432 8.720) 45.298 29.154 ( -7.417 7.417 -1.883) 10.656 30.154 ( 0.979 -0.979 0.012) 1.384 ======================= Grid point 226 (86/105) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 1.674 11.075 0.000) 11.201 2.715 ( -1.813 1.940 0.000) 2.656 2.909 ( -2.665 -0.970 0.000) 2.836 2.914 ( -12.603 12.191 0.000) 17.534 3.506 ( 9.670 5.799 -0.000) 11.276 3.690 ( -0.912 16.974 0.000) 16.999 4.772 ( -1.479 11.912 0.000) 12.003 6.070 ( -7.280 4.221 0.000) 8.415 6.136 ( -1.070 -5.026 -0.000) 5.139 7.079 ( 7.843 17.091 0.000) 18.805 8.257 ( -12.872 -61.950 -0.000) 63.273 9.118 ( 11.842 29.731 0.000) 32.003 11.724 ( 24.900 -71.753 -0.000) 75.951 12.896 ( -25.006 30.162 0.000) 39.180 14.635 ( 12.549 28.897 0.000) 31.504 14.772 ( 7.995 38.841 0.000) 39.655 16.403 ( -0.096 -0.938 -0.000) 0.943 16.501 ( 4.136 -2.714 -0.000) 4.947 18.481 ( 0.484 -5.704 -0.000) 5.725 18.976 ( -0.855 8.654 0.000) 8.696 20.009 ( 0.526 -1.540 -0.000) 1.627 20.092 ( 2.703 1.040 -0.000) 2.897 20.739 ( -7.217 -19.781 -0.000) 21.057 21.378 ( -17.440 14.537 0.000) 22.704 24.890 ( 8.788 -16.914 -0.000) 19.060 25.538 ( 7.591 15.204 0.000) 16.993 27.371 ( -38.595 -29.416 0.000) 48.527 28.248 ( -34.787 8.516 0.000) 35.814 29.270 ( 35.217 -25.022 -0.000) 43.201 30.154 ( 31.450 -2.295 -0.000) 31.534 ======================= Grid point 227 (87/105) ======================= q-point: ( 0.22 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 0.424 4.945 0.000) 4.963 2.724 ( -0.691 2.657 0.000) 2.745 2.819 ( -4.469 -0.485 0.000) 4.496 2.898 ( -11.438 10.793 0.000) 15.726 3.727 ( 4.367 1.823 -0.000) 4.732 3.929 ( -6.783 13.592 0.000) 15.190 4.937 ( -4.294 9.398 0.000) 10.333 5.896 ( 1.806 -8.298 -0.000) 8.492 6.114 ( -9.468 8.617 0.000) 12.802 6.827 ( 8.051 -57.303 -0.000) 57.866 7.441 ( 3.063 7.063 0.000) 7.699 10.048 ( 44.684 4.736 -0.000) 44.934 11.016 ( 33.057 -68.640 -0.000) 76.186 12.449 ( -37.149 14.960 0.000) 40.048 15.123 ( -27.753 40.345 0.000) 48.968 16.210 ( 8.627 47.859 0.000) 48.631 16.397 ( 0.911 -0.823 -0.000) 1.228 16.525 ( 4.918 -4.142 -0.000) 6.430 18.407 ( 2.089 -4.094 -0.000) 4.596 19.084 ( -3.109 6.020 0.000) 6.775 20.008 ( 4.730 -3.282 -0.000) 5.757 20.162 ( 2.089 -2.283 -0.000) 3.095 20.227 ( -3.176 -14.631 -0.000) 14.971 21.283 ( -20.062 16.191 0.000) 25.781 24.722 ( 6.887 -15.653 -0.000) 17.101 25.580 ( -9.257 -6.700 0.000) 11.427 26.751 ( 10.780 -1.539 -0.000) 10.890 27.634 ( -38.424 9.554 0.000) 39.593 29.407 ( 36.841 -33.264 -0.000) 49.636 30.626 ( 19.374 -5.518 -0.000) 20.145 ======================= Grid point 249 (88/105) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 0.000 0.000 -25.985) 25.985 1.748 ( 0.000 0.000 -25.985) 25.985 2.800 ( -0.000 -0.000 2.910) 2.910 3.147 ( 0.000 0.000 -11.876) 11.876 3.147 ( 0.000 0.000 -11.876) 11.876 3.188 ( 0.000 0.000 -46.755) 46.755 4.987 ( 0.000 0.000 -0.983) 0.983 4.987 ( 0.000 0.000 -0.983) 0.983 5.212 ( -0.000 -0.000 0.446) 0.446 5.212 ( -0.000 -0.000 0.446) 0.446 6.728 ( 0.000 0.000 -2.289) 2.289 8.149 ( -0.000 -0.000 0.750) 0.750 8.250 ( -0.000 -0.000 12.431) 12.431 16.411 ( -0.000 -0.000 2.165) 2.165 16.411 ( -0.000 -0.000 2.165) 2.165 17.162 ( 0.000 0.000 -10.763) 10.763 17.362 ( 0.000 0.000 -2.019) 2.019 17.362 ( 0.000 0.000 -2.019) 2.019 18.247 ( -0.000 -0.000 1.324) 1.324 18.332 ( -0.000 -0.000 1.976) 1.976 19.539 ( -0.000 -0.000 4.463) 4.463 20.030 ( 0.000 0.000 -0.187) 0.187 20.044 ( -0.000 -0.000 0.804) 0.804 23.663 ( 0.000 0.000 -0.040) 0.040 23.663 ( 0.000 0.000 -0.040) 0.040 23.819 ( -0.000 -0.000 2.445) 2.445 26.299 ( -0.000 -0.000 2.490) 2.490 26.299 ( -0.000 -0.000 2.490) 2.490 29.170 ( 0.000 0.000 -2.863) 2.863 30.218 ( -0.000 -0.000 0.394) 0.394 ======================= Grid point 251 (89/105) ======================= q-point: (-0.58 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 0.000 6.871 1.456) 7.023 2.710 ( 0.000 -0.175 -4.573) 4.577 2.860 ( -0.000 -4.129 -2.054) 4.611 3.282 ( 0.000 8.292 -1.764) 8.477 3.420 ( 0.000 2.758 -2.220) 3.541 3.991 ( 0.000 17.019 -10.493) 19.994 5.107 ( -0.000 7.430 7.927) 10.865 5.843 ( -0.000 -13.269 -0.929) 13.301 6.441 ( 0.000 10.948 0.800) 10.977 7.212 ( 0.000 13.811 -6.721) 15.359 7.303 ( -0.000 -62.432 -0.090) 62.432 8.359 ( -0.000 -62.999 0.635) 63.002 10.089 ( -0.000 -56.306 1.505) 56.326 14.578 ( 0.000 34.285 -0.717) 34.293 14.821 ( 0.000 74.753 0.094) 74.753 15.751 ( 0.000 51.006 -2.139) 51.051 16.390 ( -0.000 -1.250 0.803) 1.486 16.412 ( -0.000 -2.011 0.286) 2.031 18.379 ( -0.000 -5.478 1.475) 5.673 19.124 ( 0.000 7.586 -2.110) 7.874 19.984 ( -0.000 -2.893 0.836) 3.011 20.069 ( -0.000 0.078 0.070) 0.105 20.387 ( -0.000 -25.049 2.045) 25.133 21.832 ( 0.000 15.774 -2.052) 15.907 24.452 ( -0.000 -17.793 1.166) 17.831 25.634 ( 0.000 4.054 -1.988) 4.516 27.373 ( -0.000 -43.873 0.066) 43.873 27.615 ( -0.000 -34.119 6.568) 34.745 29.408 ( -0.000 -6.764 -3.525) 7.627 29.568 ( 0.000 21.302 0.065) 21.302 ======================= Grid point 252 (90/105) ======================= q-point: (-0.58 -0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( -1.395 1.823 -2.292) 3.244 2.703 ( 1.484 -0.003 -3.918) 4.190 2.782 ( 0.591 -4.171 -3.176) 5.276 3.274 ( -8.602 6.530 -1.897) 10.965 3.574 ( 5.535 0.140 -4.323) 7.024 4.248 ( -6.231 13.817 -15.944) 21.999 5.213 ( -1.936 4.352 2.468) 5.365 5.633 ( 3.463 -10.154 -1.265) 10.803 5.764 ( -9.923 -50.034 1.871) 51.042 6.543 ( -8.100 9.439 1.211) 12.497 7.445 ( 4.487 2.242 -4.955) 7.051 7.807 ( 65.465 -69.987 3.597) 95.900 9.350 ( 22.438 -42.970 0.503) 48.478 14.599 ( -62.708 61.073 0.044) 87.534 16.330 ( -11.188 39.431 -1.511) 41.015 16.374 ( 0.693 -0.891 1.142) 1.606 16.394 ( 1.838 -2.151 0.374) 2.853 16.839 ( 16.213 44.289 -2.449) 47.227 18.302 ( 1.614 -3.719 1.024) 4.181 19.232 ( -2.296 5.231 -1.415) 5.886 19.679 ( 1.555 -27.279 2.114) 27.405 20.062 ( -0.161 -3.209 0.008) 3.213 20.094 ( 2.740 -1.300 0.136) 3.036 22.030 ( -16.693 22.391 -0.204) 27.929 24.212 ( 9.539 -16.431 -0.685) 19.011 25.443 ( -2.117 -21.499 1.764) 21.674 26.478 ( -0.205 -11.872 0.144) 11.875 27.443 ( 33.575 -39.438 3.967) 51.946 29.006 ( -21.049 8.560 -0.727) 22.735 30.166 ( 16.792 0.558 -0.427) 16.806 ======================= Grid point 276 (91/105) ======================= q-point: (-0.39 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( 0.000 -8.717 -16.439) 18.607 2.348 ( 0.000 -9.806 -16.172) 18.913 2.738 ( -0.000 0.777 2.022) 2.167 3.358 ( 0.000 0.592 -8.437) 8.457 3.360 ( 0.000 -0.174 -8.322) 8.324 3.987 ( 0.000 4.992 -34.287) 34.648 5.162 ( -0.000 -14.152 -1.343) 14.216 5.276 ( -0.000 -15.480 -6.092) 16.636 5.363 ( -0.000 -18.547 2.702) 18.743 5.544 ( -0.000 -45.044 3.971) 45.219 6.733 ( 0.000 3.551 -1.154) 3.733 7.826 ( -0.000 14.554 9.003) 17.114 8.414 ( -0.000 -27.526 0.860) 27.539 16.376 ( -0.000 -0.644 1.696) 1.814 16.377 ( -0.000 -0.659 1.833) 1.948 16.613 ( 0.000 56.171 -0.775) 56.176 16.997 ( 0.000 32.129 -2.619) 32.235 17.235 ( 0.000 21.464 -7.045) 22.590 18.246 ( -0.000 -2.321 1.186) 2.606 18.937 ( -0.000 -41.141 1.085) 41.155 19.396 ( 0.000 4.291 2.169) 4.808 20.036 ( -0.000 -0.355 -0.168) 0.392 20.045 ( -0.000 -1.211 0.507) 1.313 22.815 ( 0.000 39.655 -0.303) 39.656 23.812 ( -0.000 -13.460 0.790) 13.484 24.727 ( -0.000 -48.872 1.304) 48.890 26.307 ( -0.000 -6.560 1.274) 6.682 26.501 ( -0.000 -24.264 6.598) 25.145 29.234 ( 0.000 -0.907 -2.473) 2.634 30.140 ( 0.000 7.266 0.297) 7.273 ======================= Grid point 278 (92/105) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 0.000 11.568 0.000) 11.568 2.734 ( 0.000 1.844 0.000) 1.844 2.934 ( -0.000 -1.653 -0.000) 1.653 3.093 ( 0.000 11.927 0.000) 11.927 3.351 ( 0.000 5.817 0.000) 5.817 3.705 ( 0.000 19.060 0.000) 19.060 4.788 ( 0.000 12.263 0.000) 12.263 6.115 ( -0.000 -13.149 -0.000) 13.149 6.189 ( 0.000 13.288 0.000) 13.288 6.986 ( 0.000 18.102 0.000) 18.102 8.449 ( -0.000 -49.555 -0.000) 49.555 8.937 ( 0.000 6.014 0.000) 6.014 11.458 ( -0.000 -83.462 -0.000) 83.462 13.263 ( 0.000 81.825 0.000) 81.825 14.301 ( -0.000 -6.478 -0.000) 6.478 14.794 ( 0.000 44.491 0.000) 44.491 16.410 ( -0.000 -1.415 -0.000) 1.415 16.453 ( -0.000 -2.154 -0.000) 2.154 18.476 ( -0.000 -6.067 -0.000) 6.067 18.984 ( 0.000 9.072 0.000) 9.072 20.009 ( -0.000 -1.219 -0.000) 1.219 20.061 ( 0.000 0.665 0.000) 0.665 20.815 ( -0.000 -20.584 -0.000) 20.584 21.571 ( 0.000 14.411 0.000) 14.411 24.785 ( -0.000 -17.555 -0.000) 17.555 25.442 ( 0.000 16.559 0.000) 16.559 28.135 ( -0.000 -21.397 -0.000) 21.397 28.227 ( -0.000 -41.288 -0.000) 41.288 29.112 ( 0.000 22.756 0.000) 22.756 29.655 ( -0.000 -12.614 -0.000) 12.614 ======================= Grid point 279 (93/105) ======================= q-point: ( 0.28 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( 0.504 7.067 0.000) 7.085 2.743 ( -1.103 0.855 0.000) 1.396 2.873 ( -1.208 -2.487 -0.000) 2.765 3.127 ( -11.495 9.564 0.000) 14.953 3.587 ( 8.749 2.685 -0.000) 9.152 4.054 ( -4.791 19.246 0.000) 19.834 5.002 ( -2.286 10.916 0.000) 11.153 5.862 ( 1.314 -12.450 -0.000) 12.519 6.320 ( -9.868 11.172 0.000) 14.906 6.951 ( -18.998 -67.254 -0.000) 69.886 7.347 ( 5.593 10.330 0.000) 11.747 9.039 ( 52.003 -40.985 -0.000) 66.212 10.341 ( 26.721 -61.701 -0.000) 67.239 13.532 ( -61.260 43.553 0.000) 75.164 15.464 ( 3.580 47.410 0.000) 47.545 15.810 ( 19.891 58.786 0.000) 62.060 16.384 ( 0.393 -1.071 -0.000) 1.141 16.444 ( 3.177 -2.960 -0.000) 4.343 18.375 ( 1.124 -4.916 -0.000) 5.043 19.130 ( -1.579 6.954 0.000) 7.131 19.967 ( 0.034 -4.112 -0.000) 4.112 20.104 ( 2.985 0.078 -0.000) 2.986 20.316 ( -4.558 -22.115 -0.000) 22.580 21.668 ( -16.954 15.801 0.000) 23.176 24.547 ( 9.237 -17.296 -0.000) 19.608 25.692 ( 0.586 -2.289 -0.000) 2.362 26.818 ( -20.707 -24.232 -0.000) 31.874 28.105 ( 9.711 -25.952 -0.000) 27.709 28.934 ( -7.718 -4.201 0.000) 8.787 30.151 ( 28.793 1.198 -0.000) 28.818 ======================= Grid point 283 (94/105) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( -2.092 2.092 0.000) 2.958 2.754 ( -0.291 0.291 0.000) 0.411 2.818 ( -0.220 0.220 0.000) 0.311 3.102 ( -10.003 10.003 0.000) 14.147 3.706 ( 3.103 -3.103 -0.000) 4.389 4.208 ( -13.315 13.315 0.000) 18.830 5.094 ( -6.446 6.446 0.000) 9.116 5.739 ( 6.800 -6.800 -0.000) 9.617 5.943 ( 29.751 -29.751 -0.000) 42.075 6.319 ( -11.318 11.318 0.000) 16.006 7.517 ( -0.841 0.841 0.000) 1.190 9.234 ( 73.177 -73.177 -0.000) 103.487 9.952 ( 38.068 -38.068 -0.000) 53.836 13.328 ( -62.302 62.302 0.000) 88.109 15.871 ( -33.334 33.334 0.000) 47.142 16.379 ( 0.987 -0.987 -0.000) 1.396 16.447 ( 3.610 -3.610 -0.000) 5.105 16.889 ( -17.717 17.717 0.000) 25.056 18.337 ( 2.992 -2.992 -0.000) 4.231 19.184 ( -4.157 4.157 0.000) 5.879 19.802 ( 13.117 -13.117 -0.000) 18.551 20.065 ( 1.015 -1.015 -0.000) 1.435 20.148 ( 2.415 -2.415 -0.000) 3.416 21.643 ( -20.182 20.182 0.000) 28.542 24.453 ( 12.443 -12.443 -0.000) 17.596 25.426 ( 5.380 -5.380 -0.000) 7.608 26.622 ( 10.207 -10.207 -0.000) 14.434 27.834 ( -0.076 0.076 0.000) 0.107 28.845 ( 14.600 -14.600 -0.000) 20.648 30.459 ( 11.681 -11.681 -0.000) 16.519 ======================= Grid point 304 (95/105) ======================= q-point: (-0.53 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( 0.000 3.340 -1.153) 3.533 2.680 ( 0.000 -2.809 -6.039) 6.661 2.776 ( 0.000 -4.125 -2.964) 5.079 3.414 ( 0.000 5.129 -2.891) 5.887 3.464 ( 0.000 1.762 -3.616) 4.022 4.310 ( 0.000 14.930 -17.128) 22.722 5.232 ( 0.000 5.036 1.420) 5.232 5.599 ( -0.000 -11.275 -1.471) 11.370 6.108 ( -0.000 -56.362 1.540) 56.384 6.629 ( 0.000 7.963 0.065) 7.963 6.829 ( -0.000 -79.953 0.244) 79.954 7.474 ( 0.000 9.747 1.214) 9.822 9.122 ( -0.000 -43.949 0.804) 43.957 15.498 ( 0.000 55.334 -0.481) 55.336 16.128 ( 0.000 56.944 -0.026) 56.944 16.366 ( -0.000 -1.066 0.987) 1.453 16.375 ( -0.000 -1.650 0.697) 1.791 16.700 ( 0.000 43.224 -3.748) 43.386 18.286 ( -0.000 -3.891 0.970) 4.010 19.255 ( 0.000 5.452 -1.224) 5.587 19.682 ( -0.000 -31.645 2.411) 31.736 20.061 ( -0.000 -0.910 0.200) 0.932 20.065 ( -0.000 -3.845 -0.070) 3.846 22.211 ( 0.000 24.086 -1.203) 24.116 24.106 ( -0.000 -17.192 0.706) 17.207 25.476 ( -0.000 -23.816 -0.468) 23.821 26.613 ( -0.000 -28.826 0.248) 28.827 26.937 ( -0.000 -32.688 5.629) 33.169 29.311 ( -0.000 -3.167 -1.767) 3.627 29.922 ( 0.000 14.468 0.108) 14.468 ======================= Grid point 308 (96/105) ======================= q-point: (-0.53 -0.31 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( -0.659 0.659 -7.578) 7.635 2.684 ( 4.242 -4.242 -6.468) 8.822 2.715 ( 0.235 -0.235 -1.074) 1.125 3.386 ( -5.134 5.134 -3.298) 7.975 3.553 ( 2.298 -2.298 -4.382) 5.455 4.473 ( -8.442 8.442 -20.333) 23.579 5.073 ( 12.657 -12.657 1.828) 17.993 5.309 ( -1.211 1.211 0.634) 1.826 5.474 ( 6.115 -6.115 -2.379) 8.969 6.331 ( 65.440 -65.440 1.629) 92.561 6.695 ( -5.307 5.307 0.265) 7.509 7.604 ( -4.162 4.162 4.940) 7.685 8.661 ( 25.563 -25.563 0.273) 36.153 15.801 ( -58.325 58.325 -0.159) 82.485 16.356 ( 0.745 -0.745 1.137) 1.550 16.360 ( 1.161 -1.161 0.764) 1.811 16.949 ( -21.287 21.287 -2.528) 30.210 17.387 ( -8.441 8.441 -2.800) 12.261 18.247 ( 1.887 -1.887 0.707) 2.760 19.131 ( 21.235 -21.235 0.542) 30.036 19.330 ( -2.194 2.194 1.121) 3.299 20.038 ( 0.352 -0.352 -0.020) 0.499 20.061 ( 1.727 -1.727 0.184) 2.449 22.517 ( -24.922 24.922 0.419) 35.247 23.925 ( 11.717 -11.717 -0.902) 16.595 24.978 ( 22.684 -22.684 1.538) 32.117 26.317 ( 4.953 -4.953 0.467) 7.020 26.735 ( 29.164 -29.164 3.385) 41.383 29.186 ( -8.185 8.185 -1.197) 11.637 30.154 ( 1.396 -1.396 -0.021) 1.974 ======================= Grid point 331 (97/105) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( 0.000 7.833 0.000) 7.833 2.757 ( 0.000 0.266 0.000) 0.266 2.881 ( -0.000 -3.419 -0.000) 3.419 3.298 ( 0.000 8.883 0.000) 8.883 3.443 ( 0.000 3.728 0.000) 3.728 4.102 ( 0.000 20.725 0.000) 20.725 5.025 ( 0.000 11.294 0.000) 11.294 5.848 ( -0.000 -13.427 -0.000) 13.427 6.433 ( 0.000 11.338 0.000) 11.338 7.278 ( 0.000 11.791 0.000) 11.791 7.304 ( -0.000 -62.965 -0.000) 62.965 8.353 ( -0.000 -63.658 -0.000) 63.658 10.074 ( -0.000 -56.077 -0.000) 56.077 14.585 ( 0.000 34.169 0.000) 34.169 14.820 ( 0.000 74.561 0.000) 74.561 15.773 ( 0.000 51.958 0.000) 51.958 16.382 ( -0.000 -1.400 -0.000) 1.400 16.409 ( -0.000 -2.247 -0.000) 2.247 18.364 ( -0.000 -5.189 -0.000) 5.189 19.146 ( 0.000 7.264 0.000) 7.264 19.975 ( -0.000 -3.408 -0.000) 3.408 20.068 ( 0.000 0.006 0.000) 0.006 20.367 ( -0.000 -24.308 -0.000) 24.308 21.853 ( 0.000 15.410 0.000) 15.410 24.440 ( -0.000 -17.487 -0.000) 17.487 25.655 ( 0.000 3.604 0.000) 3.604 27.373 ( -0.000 -44.165 -0.000) 44.165 27.552 ( -0.000 -34.334 -0.000) 34.334 29.446 ( -0.000 -8.366 -0.000) 8.366 29.568 ( 0.000 21.307 0.000) 21.307 ======================= Grid point 332 (98/105) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 0.000 0.000 -20.872) 20.872 2.221 ( 0.000 0.000 -20.872) 20.872 2.746 ( -0.000 -0.000 2.388) 2.388 3.356 ( 0.000 0.000 -8.725) 8.725 3.356 ( 0.000 0.000 -8.725) 8.725 4.041 ( 0.000 0.000 -37.968) 37.968 4.932 ( -0.000 -0.000 5.268) 5.268 4.932 ( -0.000 -0.000 5.268) 5.268 5.265 ( 0.000 0.000 -4.473) 4.473 5.265 ( 0.000 0.000 -4.473) 4.473 6.768 ( 0.000 0.000 -1.584) 1.584 7.979 ( -0.000 -0.000 14.201) 14.201 8.134 ( -0.000 -0.000 0.651) 0.651 16.370 ( -0.000 -0.000 1.855) 1.855 16.370 ( -0.000 -0.000 1.855) 1.855 17.366 ( 0.000 0.000 -9.168) 9.168 17.400 ( 0.000 0.000 -1.740) 1.740 17.400 ( 0.000 0.000 -1.740) 1.740 18.224 ( -0.000 -0.000 0.976) 0.976 18.295 ( -0.000 -0.000 1.707) 1.707 19.454 ( -0.000 -0.000 3.881) 3.881 20.031 ( -0.000 -0.000 0.520) 0.520 20.033 ( 0.000 0.000 -0.162) 0.162 23.664 ( 0.000 0.000 -0.060) 0.060 23.664 ( 0.000 0.000 -0.060) 0.060 23.772 ( -0.000 -0.000 2.121) 2.121 26.252 ( -0.000 -0.000 2.116) 2.116 26.252 ( -0.000 -0.000 2.116) 2.116 29.226 ( 0.000 0.000 -2.635) 2.635 30.211 ( -0.000 -0.000 0.339) 0.339 ======================= Grid point 335 (99/105) ======================= q-point: ( 0.33 0.67 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( -1.155 3.903 0.000) 4.070 2.749 ( 0.491 -0.120 -0.000) 0.505 2.816 ( 0.412 -3.234 -0.000) 3.260 3.293 ( -9.329 7.362 0.000) 11.884 3.616 ( 5.933 0.282 -0.000) 5.939 4.418 ( -7.519 17.003 0.000) 18.591 5.188 ( -3.110 7.805 0.000) 8.402 5.639 ( 3.350 -9.760 -0.000) 10.319 5.744 ( -9.895 -52.083 -0.000) 53.014 6.529 ( -9.035 9.798 0.000) 13.328 7.493 ( 2.448 4.830 0.000) 5.415 7.771 ( 69.933 -76.671 -0.000) 103.774 9.345 ( 22.691 -42.655 -0.000) 48.315 14.598 ( -62.970 61.123 0.000) 87.757 16.345 ( -10.514 40.259 0.000) 41.610 16.362 ( 0.640 -1.068 -0.000) 1.246 16.390 ( 2.102 -2.412 -0.000) 3.200 16.864 ( 15.390 44.479 0.000) 47.066 18.292 ( 1.561 -3.501 -0.000) 3.834 19.246 ( -2.113 4.811 0.000) 5.255 19.657 ( 1.788 -27.337 -0.000) 27.395 20.062 ( -0.193 -3.137 -0.000) 3.143 20.092 ( 2.768 -1.334 -0.000) 3.073 22.032 ( -17.361 21.874 0.000) 27.927 24.219 ( 10.615 -15.996 -0.000) 19.198 25.426 ( -4.027 -22.074 -0.000) 22.438 26.477 ( 0.868 -11.530 -0.000) 11.563 27.405 ( 34.207 -39.662 -0.000) 52.376 29.014 ( -21.843 8.750 0.000) 23.531 30.170 ( 16.994 0.249 -0.000) 16.995 ======================= Grid point 363 (100/105) ======================= q-point: (-0.47 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( 0.000 -0.733 -7.841) 7.876 2.609 ( 0.000 -3.991 -9.418) 10.229 2.718 ( -0.000 -1.409 -0.601) 1.531 3.480 ( 0.000 1.582 -3.951) 4.256 3.487 ( 0.000 0.477 -4.264) 4.291 4.557 ( 0.000 9.650 -21.449) 23.520 5.159 ( -0.000 -29.753 1.146) 29.775 5.338 ( -0.000 -2.104 0.091) 2.106 5.366 ( -0.000 -30.950 -2.772) 31.074 5.472 ( -0.000 -32.364 2.881) 32.492 6.749 ( 0.000 4.199 -0.524) 4.231 7.647 ( -0.000 6.709 7.760) 10.258 8.401 ( -0.000 -27.209 0.415) 27.213 16.347 ( -0.000 -0.712 1.048) 1.266 16.349 ( -0.000 -0.925 0.966) 1.337 16.626 ( 0.000 56.514 -0.475) 56.516 17.032 ( 0.000 34.428 -1.059) 34.444 17.354 ( 0.000 21.119 -4.436) 21.580 18.228 ( -0.000 -1.974 0.618) 2.069 18.920 ( -0.000 -41.723 0.634) 41.728 19.358 ( 0.000 3.024 1.486) 3.370 20.038 ( -0.000 -1.222 0.238) 1.245 20.039 ( -0.000 -0.360 -0.092) 0.371 22.820 ( 0.000 38.320 -0.179) 38.321 23.801 ( -0.000 -12.681 0.304) 12.685 24.707 ( -0.000 -49.398 0.693) 49.403 26.287 ( -0.000 -7.698 0.716) 7.731 26.411 ( -0.000 -19.208 2.778) 19.408 29.275 ( 0.000 -0.783 -1.516) 1.706 30.135 ( 0.000 7.200 0.169) 7.202 ======================= Grid point 390 (101/105) ======================= q-point: ( 0.39 0.61 -0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( 0.000 4.915 0.000) 4.915 2.742 ( -0.000 -1.591 -0.000) 1.591 2.811 ( -0.000 -3.595 -0.000) 3.595 3.442 ( 0.000 5.717 0.000) 5.717 3.501 ( 0.000 2.208 0.000) 2.208 4.493 ( 0.000 18.235 0.000) 18.235 5.218 ( 0.000 8.158 0.000) 8.158 5.607 ( -0.000 -10.746 -0.000) 10.746 6.092 ( -0.000 -57.708 -0.000) 57.708 6.628 ( 0.000 8.325 0.000) 8.325 6.824 ( -0.000 -82.239 -0.000) 82.239 7.460 ( 0.000 7.029 0.000) 7.029 9.114 ( -0.000 -43.631 -0.000) 43.631 15.503 ( 0.000 55.250 0.000) 55.250 16.128 ( 0.000 57.335 0.000) 57.335 16.356 ( -0.000 -1.209 -0.000) 1.209 16.368 ( -0.000 -1.835 -0.000) 1.835 16.739 ( 0.000 43.897 0.000) 43.897 18.276 ( -0.000 -3.660 -0.000) 3.660 19.267 ( 0.000 5.040 0.000) 5.040 19.657 ( -0.000 -31.679 -0.000) 31.679 20.059 ( -0.000 -0.958 -0.000) 0.958 20.066 ( -0.000 -3.716 -0.000) 3.716 22.224 ( 0.000 23.570 0.000) 23.570 24.099 ( -0.000 -17.000 -0.000) 17.000 25.481 ( -0.000 -24.795 -0.000) 24.795 26.611 ( -0.000 -28.818 -0.000) 28.818 26.882 ( -0.000 -31.572 -0.000) 31.572 29.330 ( -0.000 -3.589 -0.000) 3.589 29.921 ( 0.000 14.432 0.000) 14.432 ======================= Grid point 395 (102/105) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( -2.347 2.347 0.000) 3.319 2.745 ( 0.803 -0.803 -0.000) 1.136 2.751 ( 2.649 -2.649 -0.000) 3.747 3.419 ( -5.710 5.710 0.000) 8.076 3.596 ( 2.337 -2.337 -0.000) 3.305 4.691 ( -9.906 9.906 0.000) 14.010 5.052 ( 14.728 -14.728 -0.000) 20.828 5.303 ( -3.861 3.861 0.000) 5.460 5.490 ( 5.165 -5.165 -0.000) 7.305 6.313 ( 66.995 -66.995 -0.000) 94.745 6.691 ( -6.176 6.176 0.000) 8.734 7.550 ( -1.369 1.369 0.000) 1.936 8.658 ( 25.609 -25.609 -0.000) 36.217 15.803 ( -58.485 58.485 0.000) 82.710 16.344 ( 0.709 -0.709 -0.000) 1.002 16.353 ( 1.323 -1.323 -0.000) 1.871 16.974 ( -21.361 21.361 0.000) 30.209 17.416 ( -8.792 8.792 0.000) 12.434 18.240 ( 1.783 -1.783 -0.000) 2.521 19.125 ( 21.973 -21.973 -0.000) 31.075 19.318 ( -2.471 2.471 0.000) 3.494 20.038 ( 0.369 -0.369 -0.000) 0.522 20.059 ( 1.700 -1.700 -0.000) 2.405 22.513 ( -24.960 24.960 0.000) 35.299 23.934 ( 12.085 -12.085 -0.000) 17.090 24.963 ( 22.179 -22.179 -0.000) 31.365 26.312 ( 5.354 -5.354 -0.000) 7.572 26.702 ( 28.611 -28.611 -0.000) 40.462 29.198 ( -8.448 8.448 0.000) 11.947 30.155 ( 1.564 -1.564 -0.000) 2.212 ======================= Grid point 421 (103/105) ======================= q-point: (-0.42 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( 0.000 0.000 -12.294) 12.294 2.559 ( 0.000 0.000 -12.294) 12.294 2.709 ( -0.000 -0.000 1.318) 1.318 3.489 ( 0.000 0.000 -4.456) 4.456 3.489 ( 0.000 0.000 -4.456) 4.456 4.666 ( 0.000 0.000 -23.181) 23.181 4.825 ( -0.000 -0.000 4.610) 4.610 4.825 ( -0.000 -0.000 4.610) 4.610 5.348 ( 0.000 0.000 -3.216) 3.216 5.348 ( 0.000 0.000 -3.216) 3.216 6.791 ( 0.000 0.000 -0.749) 0.749 7.715 ( -0.000 -0.000 11.022) 11.022 8.124 ( -0.000 -0.000 0.376) 0.376 16.340 ( -0.000 -0.000 1.062) 1.062 16.340 ( -0.000 -0.000 1.062) 1.062 17.428 ( 0.000 0.000 -1.001) 1.001 17.428 ( 0.000 0.000 -1.001) 1.001 17.512 ( 0.000 0.000 -5.215) 5.215 18.209 ( -0.000 -0.000 0.491) 0.491 18.267 ( -0.000 -0.000 0.984) 0.984 19.391 ( -0.000 -0.000 2.248) 2.248 20.024 ( -0.000 -0.000 0.211) 0.211 20.036 ( 0.000 0.000 -0.094) 0.094 23.665 ( 0.000 0.000 -0.046) 0.046 23.665 ( 0.000 0.000 -0.046) 0.046 23.738 ( -0.000 -0.000 1.226) 1.226 26.219 ( -0.000 -0.000 1.205) 1.205 26.219 ( -0.000 -0.000 1.205) 1.205 29.269 ( 0.000 0.000 -1.589) 1.589 30.206 ( -0.000 -0.000 0.195) 0.195 ======================= Grid point 450 (104/105) ======================= q-point: ( 0.44 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( 0.000 3.127 0.000) 3.127 2.706 ( -0.000 -1.770 -0.000) 1.770 2.745 ( -0.000 -3.007 -0.000) 3.007 3.519 ( 0.000 2.100 0.000) 2.100 3.529 ( 0.000 0.682 0.000) 0.682 4.785 ( 0.000 10.622 0.000) 10.622 5.143 ( -0.000 -35.989 -0.000) 35.989 5.340 ( 0.000 4.177 0.000) 4.177 5.392 ( -0.000 -57.321 -0.000) 57.321 5.440 ( -0.000 -5.921 -0.000) 5.921 6.754 ( 0.000 4.422 0.000) 4.422 7.561 ( 0.000 3.366 0.000) 3.366 8.397 ( -0.000 -27.128 -0.000) 27.128 16.337 ( -0.000 -0.732 -0.000) 0.732 16.339 ( -0.000 -1.029 -0.000) 1.029 16.630 ( 0.000 56.620 0.000) 56.620 17.042 ( 0.000 35.000 0.000) 35.000 17.400 ( 0.000 21.264 0.000) 21.264 18.222 ( -0.000 -1.844 -0.000) 1.844 18.913 ( -0.000 -41.881 -0.000) 41.881 19.342 ( 0.000 2.602 0.000) 2.602 20.035 ( -0.000 -1.205 -0.000) 1.205 20.040 ( -0.000 -0.361 -0.000) 0.361 22.822 ( 0.000 37.820 0.000) 37.820 23.798 ( -0.000 -12.430 -0.000) 12.430 24.700 ( -0.000 -49.616 -0.000) 49.616 26.280 ( -0.000 -8.114 -0.000) 8.114 26.384 ( -0.000 -17.867 -0.000) 17.867 29.291 ( -0.000 -0.753 -0.000) 0.753 30.133 ( 0.000 7.174 0.000) 7.174 ======================= Grid point 506 (105/105) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( 0.000 -0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 -0.000 0.000) 0.000 3.533 ( 0.000 -0.000 0.000) 0.000 4.775 ( 0.000 -0.000 0.000) 0.000 4.775 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 -0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 6.798 ( 0.000 0.000 0.000) 0.000 7.594 ( 0.000 -0.000 0.000) 0.000 8.120 ( 0.000 -0.000 0.000) 0.000 16.329 ( 0.000 -0.000 0.000) 0.000 16.329 ( 0.000 0.000 0.000) 0.000 17.438 ( 0.000 -0.000 0.000) 0.000 17.438 ( 0.000 -0.000 0.000) 0.000 17.566 ( 0.000 -0.000 0.000) 0.000 18.204 ( 0.000 0.000 0.000) 0.000 18.257 ( 0.000 -0.000 0.000) 0.000 19.368 ( 0.000 0.000 0.000) 0.000 20.022 ( 0.000 -0.000 0.000) 0.000 20.037 ( 0.000 -0.000 0.000) 0.000 23.666 ( 0.000 -0.000 0.000) 0.000 23.666 ( 0.000 -0.000 0.000) 0.000 23.726 ( 0.000 -0.000 0.000) 0.000 26.206 ( 0.000 -0.000 0.000) 0.000 26.206 ( 0.000 -0.000 0.000) 0.000 29.286 ( 0.000 -0.000 0.000) 0.000 30.204 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/29160 10.0 1546.157 1546.157 2165.115 0.000 -0.000 0.000 3/29160 20.0 718.930 718.930 419.158 0.000 -0.000 0.000 3/29160 30.0 273.236 273.236 170.241 0.000 -0.000 0.000 3/29160 40.0 129.046 129.046 90.661 0.000 -0.000 0.000 3/29160 50.0 75.645 75.645 57.576 0.000 -0.000 0.000 3/29160 60.0 51.804 51.804 41.113 0.000 -0.000 0.000 3/29160 70.0 39.734 39.734 31.750 0.000 -0.000 0.000 3/29160 80.0 33.128 33.128 25.854 0.000 -0.000 0.000 3/29160 90.0 29.375 29.375 21.842 0.000 -0.000 0.000 3/29160 100.0 27.221 27.221 18.944 0.000 -0.000 0.000 3/29160 110.0 25.990 25.990 16.753 0.000 -0.000 0.000 3/29160 120.0 25.279 25.279 15.036 0.000 -0.000 0.000 3/29160 130.0 24.841 24.841 13.651 0.000 -0.000 0.000 3/29160 140.0 24.525 24.525 12.509 0.000 -0.000 0.000 3/29160 150.0 24.245 24.245 11.550 0.000 -0.000 0.000 3/29160 160.0 23.953 23.953 10.732 0.000 -0.000 0.000 3/29160 170.0 23.629 23.629 10.025 0.000 -0.000 0.000 3/29160 180.0 23.266 23.266 9.408 0.000 -0.000 0.000 3/29160 190.0 22.866 22.866 8.864 0.000 -0.000 0.000 3/29160 200.0 22.434 22.434 8.381 0.000 -0.000 0.000 3/29160 210.0 21.979 21.979 7.948 0.000 -0.000 0.000 3/29160 220.0 21.507 21.507 7.559 0.000 -0.000 0.000 3/29160 230.0 21.026 21.026 7.207 0.000 -0.000 0.000 3/29160 240.0 20.540 20.540 6.887 0.000 -0.000 0.000 3/29160 250.0 20.056 20.056 6.595 0.000 -0.000 0.000 3/29160 260.0 19.577 19.577 6.327 0.000 -0.000 0.000 3/29160 270.0 19.105 19.105 6.080 0.000 -0.000 0.000 3/29160 280.0 18.643 18.643 5.853 0.000 -0.000 0.000 3/29160 290.0 18.193 18.193 5.642 0.000 -0.000 0.000 3/29160 300.0 17.755 17.755 5.446 0.000 -0.000 0.000 3/29160 310.0 17.331 17.331 5.263 0.000 -0.000 0.000 3/29160 320.0 16.920 16.920 5.093 0.000 -0.000 0.000 3/29160 330.0 16.523 16.523 4.933 0.000 -0.000 0.000 3/29160 340.0 16.139 16.139 4.784 0.000 -0.000 0.000 3/29160 350.0 15.770 15.770 4.643 0.000 -0.000 0.000 3/29160 360.0 15.413 15.413 4.510 0.000 -0.000 0.000 3/29160 370.0 15.070 15.070 4.386 0.000 -0.000 0.000 3/29160 380.0 14.739 14.739 4.267 0.000 -0.000 0.000 3/29160 390.0 14.420 14.420 4.156 0.000 -0.000 0.000 3/29160 400.0 14.113 14.113 4.050 0.000 -0.000 0.000 3/29160 410.0 13.817 13.817 3.949 0.000 -0.000 0.000 3/29160 420.0 13.532 13.532 3.854 0.000 -0.000 0.000 3/29160 430.0 13.257 13.257 3.763 0.000 -0.000 0.000 3/29160 440.0 12.992 12.992 3.676 0.000 -0.000 0.000 3/29160 450.0 12.737 12.737 3.593 0.000 -0.000 0.000 3/29160 460.0 12.490 12.490 3.514 0.000 -0.000 0.000 3/29160 470.0 12.252 12.252 3.438 0.000 -0.000 0.000 3/29160 480.0 12.023 12.023 3.366 0.000 -0.000 0.000 3/29160 490.0 11.801 11.801 3.297 0.000 -0.000 0.000 3/29160 500.0 11.587 11.587 3.230 0.000 -0.000 0.000 3/29160 510.0 11.380 11.380 3.166 0.000 -0.000 0.000 3/29160 520.0 11.179 11.179 3.105 0.000 -0.000 0.000 3/29160 530.0 10.986 10.986 3.046 0.000 -0.000 0.000 3/29160 540.0 10.798 10.798 2.989 0.000 -0.000 0.000 3/29160 550.0 10.617 10.617 2.935 0.000 -0.000 0.000 3/29160 560.0 10.441 10.441 2.882 0.000 -0.000 0.000 3/29160 570.0 10.271 10.271 2.831 0.000 -0.000 0.000 3/29160 580.0 10.106 10.106 2.782 0.000 -0.000 0.000 3/29160 590.0 9.946 9.946 2.735 0.000 -0.000 0.000 3/29160 600.0 9.791 9.791 2.689 0.000 -0.000 0.000 3/29160 610.0 9.640 9.640 2.645 0.000 -0.000 0.000 3/29160 620.0 9.494 9.494 2.602 0.000 -0.000 0.000 3/29160 630.0 9.352 9.352 2.561 0.000 -0.000 0.000 3/29160 640.0 9.214 9.214 2.521 0.000 -0.000 0.000 3/29160 650.0 9.080 9.080 2.482 0.000 -0.000 0.000 3/29160 660.0 8.949 8.949 2.444 0.000 -0.000 0.000 3/29160 670.0 8.823 8.823 2.408 0.000 -0.000 0.000 3/29160 680.0 8.699 8.699 2.372 0.000 -0.000 0.000 3/29160 690.0 8.579 8.579 2.338 0.000 -0.000 0.000 3/29160 700.0 8.462 8.462 2.304 0.000 -0.000 0.000 3/29160 710.0 8.349 8.349 2.272 0.000 -0.000 0.000 3/29160 720.0 8.238 8.238 2.240 0.000 -0.000 0.000 3/29160 730.0 8.130 8.130 2.210 0.000 -0.000 0.000 3/29160 740.0 8.024 8.024 2.180 0.000 -0.000 0.000 3/29160 750.0 7.922 7.922 2.151 0.000 -0.000 0.000 3/29160 760.0 7.822 7.822 2.122 0.000 -0.000 0.000 3/29160 770.0 7.724 7.724 2.095 0.000 -0.000 0.000 3/29160 780.0 7.629 7.629 2.068 0.000 -0.000 0.000 3/29160 790.0 7.536 7.536 2.042 0.000 -0.000 0.000 3/29160 800.0 7.445 7.445 2.016 0.000 -0.000 0.000 3/29160 810.0 7.356 7.356 1.991 0.000 -0.000 0.000 3/29160 820.0 7.270 7.270 1.967 0.000 -0.000 0.000 3/29160 830.0 7.185 7.185 1.943 0.000 -0.000 0.000 3/29160 840.0 7.102 7.102 1.920 0.000 -0.000 0.000 3/29160 850.0 7.021 7.021 1.898 0.000 -0.000 0.000 3/29160 860.0 6.942 6.942 1.876 0.000 -0.000 0.000 3/29160 870.0 6.865 6.865 1.854 0.000 -0.000 0.000 3/29160 880.0 6.789 6.789 1.833 0.000 -0.000 0.000 3/29160 890.0 6.715 6.715 1.813 0.000 -0.000 0.000 3/29160 900.0 6.643 6.643 1.792 0.000 -0.000 0.000 3/29160 910.0 6.572 6.572 1.773 0.000 -0.000 0.000 3/29160 920.0 6.502 6.502 1.754 0.000 -0.000 0.000 3/29160 930.0 6.434 6.434 1.735 0.000 -0.000 0.000 3/29160 940.0 6.367 6.367 1.716 0.000 -0.000 0.000 3/29160 950.0 6.302 6.302 1.698 0.000 -0.000 0.000 3/29160 960.0 6.238 6.238 1.681 0.000 -0.000 0.000 3/29160 970.0 6.175 6.175 1.663 0.000 -0.000 0.000 3/29160 980.0 6.114 6.114 1.646 0.000 -0.000 0.000 3/29160 990.0 6.054 6.054 1.630 0.000 -0.000 0.000 3/29160 1000.0 5.995 5.995 1.613 0.000 -0.000 0.000 3/29160 Thermal conductivity related properties were written into "kappa-m3936.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:11:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|