----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:27:49]------------------------- 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: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.535606440000000 3.535606440000000 3.144844915000000 b 3.535606440000000 -3.535606440000000 3.144844915000000 c 3.535606440000000 3.535606440000000 -3.144844915000000 Atomic positions (fractional): *1 O 0.64279766753142 0.82440426278590 0.81839340474552 15.999 2 O 0.57440426278590 0.25601085804038 0.68160659525448 15.999 3 O 0.57440426278590 0.89279766753142 0.31839340474552 15.999 4 O 0.00601085804038 0.82440426278590 0.18160659525448 15.999 5 O 0.17559573721410 0.99398914195962 0.81839340474552 15.999 6 O 0.10720233246858 0.42559573721410 0.68160659525448 15.999 7 O 0.74398914195962 0.42559573721410 0.31839340474552 15.999 8 O 0.17559573721410 0.35720233246858 0.18160659525448 15.999 *9 As 0.75000000000000 0.25000000000000 0.50000000000000 74.922 10 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 *11 Tb 0.25000000000000 0.75000000000000 0.50000000000000 158.925 12 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.071212879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.071212879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.289689830000000 Atomic positions (fractional): *1 O 0.00000000000000 0.81839340474552 0.82440426278590 15.999 > 1 2 O 0.18160659525448 0.50000000000000 0.07440426278590 15.999 > 2 3 O 0.31839340474552 0.00000000000000 0.57440426278590 15.999 > 3 4 O 0.00000000000000 0.18160659525448 0.82440426278590 15.999 > 4 5 O 0.31839340474552 0.50000000000000 0.67559573721410 15.999 > 5 6 O 0.50000000000000 0.18160659525448 0.92559573721410 15.999 > 6 7 O 0.00000000000000 0.31839340474552 0.42559573721410 15.999 > 7 8 O 0.68160659525448 0.50000000000000 0.67559573721410 15.999 > 8 9 O 0.50000000000000 0.31839340474552 0.32440426278590 15.999 > 1 10 O 0.68160659525448 0.00000000000000 0.57440426278590 15.999 > 2 11 O 0.81839340474552 0.50000000000000 0.07440426278590 15.999 > 3 12 O 0.50000000000000 0.68160659525448 0.32440426278590 15.999 > 4 13 O 0.81839340474552 0.00000000000000 0.17559573721410 15.999 > 5 14 O 0.00000000000000 0.68160659525448 0.42559573721410 15.999 > 6 15 O 0.50000000000000 0.81839340474552 0.92559573721410 15.999 > 7 16 O 0.18160659525448 0.00000000000000 0.17559573721410 15.999 > 8 *17 As 0.50000000000000 0.00000000000000 0.75000000000000 74.922 > 9 18 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 10 19 As 0.00000000000000 0.50000000000000 0.25000000000000 74.922 > 9 20 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 10 *21 Tb 0.00000000000000 0.50000000000000 0.75000000000000 158.925 > 11 22 Tb 0.00000000000000 0.00000000000000 0.50000000000000 158.925 > 12 23 Tb 0.50000000000000 0.00000000000000 0.25000000000000 158.925 > 11 24 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.071212879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.071212879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.579379660000001 Atomic positions (fractional): *1 O 0.00000000000000 0.81839340474552 0.41220213139295 15.999 > 1 2 O 0.00000000000000 0.81839340474552 0.91220213139295 15.999 > 1 3 O 0.18160659525448 0.50000000000000 0.03720213139295 15.999 > 2 4 O 0.18160659525448 0.50000000000000 0.53720213139295 15.999 > 2 5 O 0.31839340474552 0.00000000000000 0.28720213139295 15.999 > 3 6 O 0.31839340474552 0.00000000000000 0.78720213139295 15.999 > 3 7 O 0.00000000000000 0.18160659525448 0.41220213139295 15.999 > 4 8 O 0.00000000000000 0.18160659525448 0.91220213139295 15.999 > 4 9 O 0.31839340474552 0.50000000000000 0.33779786860705 15.999 > 5 10 O 0.31839340474552 0.50000000000000 0.83779786860705 15.999 > 5 11 O 0.50000000000000 0.18160659525448 0.46279786860705 15.999 > 6 12 O 0.50000000000000 0.18160659525448 0.96279786860705 15.999 > 6 13 O 0.00000000000000 0.31839340474552 0.21279786860705 15.999 > 7 14 O 0.00000000000000 0.31839340474552 0.71279786860705 15.999 > 7 15 O 0.68160659525448 0.50000000000000 0.33779786860705 15.999 > 8 16 O 0.68160659525448 0.50000000000000 0.83779786860705 15.999 > 8 17 O 0.50000000000000 0.31839340474552 0.16220213139295 15.999 > 1 18 O 0.50000000000000 0.31839340474552 0.66220213139295 15.999 > 1 19 O 0.68160659525448 0.00000000000000 0.28720213139295 15.999 > 2 20 O 0.68160659525448 0.00000000000000 0.78720213139295 15.999 > 2 21 O 0.81839340474552 0.50000000000000 0.03720213139295 15.999 > 3 22 O 0.81839340474552 0.50000000000000 0.53720213139295 15.999 > 3 23 O 0.50000000000000 0.68160659525448 0.16220213139295 15.999 > 4 24 O 0.50000000000000 0.68160659525448 0.66220213139295 15.999 > 4 25 O 0.81839340474552 0.00000000000000 0.08779786860705 15.999 > 5 26 O 0.81839340474552 0.00000000000000 0.58779786860705 15.999 > 5 27 O 0.00000000000000 0.68160659525448 0.21279786860705 15.999 > 6 28 O 0.00000000000000 0.68160659525448 0.71279786860705 15.999 > 6 29 O 0.50000000000000 0.81839340474552 0.46279786860705 15.999 > 7 30 O 0.50000000000000 0.81839340474552 0.96279786860705 15.999 > 7 31 O 0.18160659525448 0.00000000000000 0.08779786860705 15.999 > 8 32 O 0.18160659525448 0.00000000000000 0.58779786860705 15.999 > 8 *33 As 0.50000000000000 0.00000000000000 0.37500000000000 74.922 > 9 34 As 0.50000000000000 0.00000000000000 0.87500000000000 74.922 > 9 35 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 10 36 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 10 37 As 0.00000000000000 0.50000000000000 0.12500000000000 74.922 > 9 38 As 0.00000000000000 0.50000000000000 0.62500000000000 74.922 > 9 39 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 10 40 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 10 *41 Tb 0.00000000000000 0.50000000000000 0.37500000000000 158.925 > 11 42 Tb 0.00000000000000 0.50000000000000 0.87500000000000 158.925 > 11 43 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 > 12 44 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 > 12 45 Tb 0.50000000000000 0.00000000000000 0.12500000000000 158.925 > 11 46 Tb 0.50000000000000 0.00000000000000 0.62500000000000 158.925 > 11 47 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 > 12 48 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4620639 0.0000000 0.0000000 0.0000000 3.4620639 0.0000000 0.0000000 0.0000000 3.9435205 -------------------------- Born effective charges -------------------------- 1 O -1.0447356 0.0000000 0.0000000 0.0000000 -2.6179217 -0.5093161 0.0000000 -0.4190490 -2.1213515 2 O -2.6179217 0.0000000 0.5093161 0.0000000 -1.0447356 0.0000000 0.4190490 0.0000000 -2.1213515 3 O -2.6179217 0.0000000 -0.5093161 0.0000000 -1.0447356 0.0000000 -0.4190490 0.0000000 -2.1213515 4 O -1.0447356 0.0000000 0.0000000 0.0000000 -2.6179217 0.5093161 0.0000000 0.4190490 -2.1213515 5 O -2.6179217 0.0000000 0.5093161 0.0000000 -1.0447356 0.0000000 0.4190490 0.0000000 -2.1213515 6 O -1.0447356 0.0000000 0.0000000 0.0000000 -2.6179217 -0.5093161 0.0000000 -0.4190490 -2.1213515 7 O -1.0447356 0.0000000 0.0000000 0.0000000 -2.6179217 0.5093161 0.0000000 0.4190490 -2.1213515 8 O -2.6179217 0.0000000 -0.5093161 0.0000000 -1.0447356 0.0000000 -0.4190490 0.0000000 -2.1213515 9 As 3.3119058 0.0000000 0.0000000 0.0000000 3.3119058 0.0000000 0.0000000 0.0000000 4.2663665 10 As 3.3119058 0.0000000 0.0000000 0.0000000 3.3119058 0.0000000 0.0000000 0.0000000 4.2663665 11 Tb 4.0134089 0.0000000 0.0000000 0.0000000 4.0134089 0.0000000 0.0000000 0.0000000 4.2190394 12 Tb 4.0134089 0.0000000 0.0000000 0.0000000 4.0134089 0.0000000 0.0000000 0.0000000 4.2190394 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.058 Solver_block: 160 / 160 - Time: 0.031 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.091 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:27:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:27:52]------------------------- 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): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.535606440000000 3.535606440000000 3.144844915000000 b 3.535606440000000 -3.535606440000000 3.144844915000000 c 3.535606440000000 3.535606440000000 -3.144844915000000 Atomic positions (fractional): 1 O 0.64279766753142 0.82440426278590 0.81839340474552 15.999 2 O 0.57440426278590 0.25601085804038 0.68160659525448 15.999 3 O 0.57440426278590 0.89279766753142 0.31839340474552 15.999 4 O 0.00601085804038 0.82440426278590 0.18160659525448 15.999 5 O 0.17559573721410 0.99398914195962 0.81839340474552 15.999 6 O 0.10720233246858 0.42559573721410 0.68160659525448 15.999 7 O 0.74398914195962 0.42559573721410 0.31839340474552 15.999 8 O 0.17559573721410 0.35720233246858 0.18160659525448 15.999 9 As 0.75000000000000 0.25000000000000 0.50000000000000 74.922 10 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 11 Tb 0.25000000000000 0.75000000000000 0.50000000000000 158.925 12 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.071212879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.071212879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.579379660000001 Atomic positions (fractional): 1 O 0.00000000000000 0.81839340474552 0.41220213139295 15.999 > 1 2 O 0.00000000000000 0.81839340474552 0.91220213139295 15.999 > 1 3 O 0.18160659525448 0.50000000000000 0.03720213139295 15.999 > 3 4 O 0.18160659525448 0.50000000000000 0.53720213139295 15.999 > 3 5 O 0.31839340474552 0.00000000000000 0.28720213139295 15.999 > 5 6 O 0.31839340474552 0.00000000000000 0.78720213139295 15.999 > 5 7 O 0.00000000000000 0.18160659525448 0.41220213139295 15.999 > 7 8 O 0.00000000000000 0.18160659525448 0.91220213139295 15.999 > 7 9 O 0.31839340474552 0.50000000000000 0.33779786860705 15.999 > 9 10 O 0.31839340474552 0.50000000000000 0.83779786860705 15.999 > 9 11 O 0.50000000000000 0.18160659525448 0.46279786860705 15.999 > 11 12 O 0.50000000000000 0.18160659525448 0.96279786860705 15.999 > 11 13 O 0.00000000000000 0.31839340474552 0.21279786860705 15.999 > 13 14 O 0.00000000000000 0.31839340474552 0.71279786860705 15.999 > 13 15 O 0.68160659525448 0.50000000000000 0.33779786860705 15.999 > 15 16 O 0.68160659525448 0.50000000000000 0.83779786860705 15.999 > 15 17 O 0.50000000000000 0.31839340474552 0.16220213139295 15.999 > 1 18 O 0.50000000000000 0.31839340474552 0.66220213139295 15.999 > 1 19 O 0.68160659525448 0.00000000000000 0.28720213139295 15.999 > 3 20 O 0.68160659525448 0.00000000000000 0.78720213139295 15.999 > 3 21 O 0.81839340474552 0.50000000000000 0.03720213139295 15.999 > 5 22 O 0.81839340474552 0.50000000000000 0.53720213139295 15.999 > 5 23 O 0.50000000000000 0.68160659525448 0.16220213139295 15.999 > 7 24 O 0.50000000000000 0.68160659525448 0.66220213139295 15.999 > 7 25 O 0.81839340474552 0.00000000000000 0.08779786860705 15.999 > 9 26 O 0.81839340474552 0.00000000000000 0.58779786860705 15.999 > 9 27 O 0.00000000000000 0.68160659525448 0.21279786860705 15.999 > 11 28 O 0.00000000000000 0.68160659525448 0.71279786860705 15.999 > 11 29 O 0.50000000000000 0.81839340474552 0.46279786860705 15.999 > 13 30 O 0.50000000000000 0.81839340474552 0.96279786860705 15.999 > 13 31 O 0.18160659525448 0.00000000000000 0.08779786860705 15.999 > 15 32 O 0.18160659525448 0.00000000000000 0.58779786860705 15.999 > 15 33 As 0.50000000000000 0.00000000000000 0.37500000000000 74.922 > 33 34 As 0.50000000000000 0.00000000000000 0.87500000000000 74.922 > 33 35 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 35 36 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 35 37 As 0.00000000000000 0.50000000000000 0.12500000000000 74.922 > 33 38 As 0.00000000000000 0.50000000000000 0.62500000000000 74.922 > 33 39 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 35 40 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 35 41 Tb 0.00000000000000 0.50000000000000 0.37500000000000 158.925 > 41 42 Tb 0.00000000000000 0.50000000000000 0.87500000000000 158.925 > 41 43 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 > 43 44 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 > 43 45 Tb 0.50000000000000 0.00000000000000 0.12500000000000 158.925 > 41 46 Tb 0.50000000000000 0.00000000000000 0.62500000000000 158.925 > 41 47 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 > 43 48 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4620639 0.0000000 0.0000000 0.0000000 3.4620639 0.0000000 0.0000000 0.0000000 3.9435205 -------------------------- Born effective charges -------------------------- 1 O -1.0447356 0.0000000 0.0000000 0.0000000 -2.6179217 -0.5093161 0.0000000 -0.4190490 -2.1213515 2 O -2.6179217 0.0000000 0.5093161 0.0000000 -1.0447356 0.0000000 0.4190490 0.0000000 -2.1213515 3 O -2.6179217 0.0000000 -0.5093161 0.0000000 -1.0447356 0.0000000 -0.4190490 0.0000000 -2.1213515 4 O -1.0447356 0.0000000 0.0000000 0.0000000 -2.6179217 0.5093161 0.0000000 0.4190490 -2.1213515 5 O -2.6179217 0.0000000 0.5093161 0.0000000 -1.0447356 0.0000000 0.4190490 0.0000000 -2.1213515 6 O -1.0447356 0.0000000 0.0000000 0.0000000 -2.6179217 -0.5093161 0.0000000 -0.4190490 -2.1213515 7 O -1.0447356 0.0000000 0.0000000 0.0000000 -2.6179217 0.5093161 0.0000000 0.4190490 -2.1213515 8 O -2.6179217 0.0000000 -0.5093161 0.0000000 -1.0447356 0.0000000 -0.4190490 0.0000000 -2.1213515 9 As 3.3119058 0.0000000 0.0000000 0.0000000 3.3119058 0.0000000 0.0000000 0.0000000 4.2663665 10 As 3.3119058 0.0000000 0.0000000 0.0000000 3.3119058 0.0000000 0.0000000 0.0000000 4.2663665 11 Tb 4.0134089 0.0000000 0.0000000 0.0000000 4.0134089 0.0000000 0.0000000 0.0000000 4.2190394 12 Tb 4.0134089 0.0000000 0.0000000 0.0000000 4.0134089 0.0000000 0.0000000 0.0000000 4.2190394 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 41, 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: 0.00000006 (xzx) 0.00000006 (xzx) 0.00000006 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 2026-01-07 19:27:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:27:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.535606440000000 3.535606440000000 3.144844915000000 b 3.535606440000000 -3.535606440000000 3.144844915000000 c 3.535606440000000 3.535606440000000 -3.144844915000000 Atomic positions (fractional): 1 O 0.64279766753142 0.82440426278590 0.81839340474552 15.999 2 O 0.57440426278590 0.25601085804038 0.68160659525448 15.999 3 O 0.57440426278590 0.89279766753142 0.31839340474552 15.999 4 O 0.00601085804038 0.82440426278590 0.18160659525448 15.999 5 O 0.17559573721410 0.99398914195962 0.81839340474552 15.999 6 O 0.10720233246858 0.42559573721410 0.68160659525448 15.999 7 O 0.74398914195962 0.42559573721410 0.31839340474552 15.999 8 O 0.17559573721410 0.35720233246858 0.18160659525448 15.999 9 As 0.75000000000000 0.25000000000000 0.50000000000000 74.922 10 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 11 Tb 0.25000000000000 0.75000000000000 0.50000000000000 158.925 12 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.071212879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.071212879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.579379660000001 Atomic positions (fractional): 1 O 0.00000000000000 0.81839340474552 0.41220213139295 15.999 > 1 2 O 0.00000000000000 0.81839340474552 0.91220213139295 15.999 > 1 3 O 0.18160659525448 0.50000000000000 0.03720213139295 15.999 > 3 4 O 0.18160659525448 0.50000000000000 0.53720213139295 15.999 > 3 5 O 0.31839340474552 0.00000000000000 0.28720213139295 15.999 > 5 6 O 0.31839340474552 0.00000000000000 0.78720213139295 15.999 > 5 7 O 0.00000000000000 0.18160659525448 0.41220213139295 15.999 > 7 8 O 0.00000000000000 0.18160659525448 0.91220213139295 15.999 > 7 9 O 0.31839340474552 0.50000000000000 0.33779786860705 15.999 > 9 10 O 0.31839340474552 0.50000000000000 0.83779786860705 15.999 > 9 11 O 0.50000000000000 0.18160659525448 0.46279786860705 15.999 > 11 12 O 0.50000000000000 0.18160659525448 0.96279786860705 15.999 > 11 13 O 0.00000000000000 0.31839340474552 0.21279786860705 15.999 > 13 14 O 0.00000000000000 0.31839340474552 0.71279786860705 15.999 > 13 15 O 0.68160659525448 0.50000000000000 0.33779786860705 15.999 > 15 16 O 0.68160659525448 0.50000000000000 0.83779786860705 15.999 > 15 17 O 0.50000000000000 0.31839340474552 0.16220213139295 15.999 > 1 18 O 0.50000000000000 0.31839340474552 0.66220213139295 15.999 > 1 19 O 0.68160659525448 0.00000000000000 0.28720213139295 15.999 > 3 20 O 0.68160659525448 0.00000000000000 0.78720213139295 15.999 > 3 21 O 0.81839340474552 0.50000000000000 0.03720213139295 15.999 > 5 22 O 0.81839340474552 0.50000000000000 0.53720213139295 15.999 > 5 23 O 0.50000000000000 0.68160659525448 0.16220213139295 15.999 > 7 24 O 0.50000000000000 0.68160659525448 0.66220213139295 15.999 > 7 25 O 0.81839340474552 0.00000000000000 0.08779786860705 15.999 > 9 26 O 0.81839340474552 0.00000000000000 0.58779786860705 15.999 > 9 27 O 0.00000000000000 0.68160659525448 0.21279786860705 15.999 > 11 28 O 0.00000000000000 0.68160659525448 0.71279786860705 15.999 > 11 29 O 0.50000000000000 0.81839340474552 0.46279786860705 15.999 > 13 30 O 0.50000000000000 0.81839340474552 0.96279786860705 15.999 > 13 31 O 0.18160659525448 0.00000000000000 0.08779786860705 15.999 > 15 32 O 0.18160659525448 0.00000000000000 0.58779786860705 15.999 > 15 33 As 0.50000000000000 0.00000000000000 0.37500000000000 74.922 > 33 34 As 0.50000000000000 0.00000000000000 0.87500000000000 74.922 > 33 35 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 35 36 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 35 37 As 0.00000000000000 0.50000000000000 0.12500000000000 74.922 > 33 38 As 0.00000000000000 0.50000000000000 0.62500000000000 74.922 > 33 39 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 35 40 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 35 41 Tb 0.00000000000000 0.50000000000000 0.37500000000000 158.925 > 41 42 Tb 0.00000000000000 0.50000000000000 0.87500000000000 158.925 > 41 43 Tb 0.00000000000000 0.00000000000000 0.25000000000000 158.925 > 43 44 Tb 0.00000000000000 0.00000000000000 0.75000000000000 158.925 > 43 45 Tb 0.50000000000000 0.00000000000000 0.12500000000000 158.925 > 41 46 Tb 0.50000000000000 0.00000000000000 0.62500000000000 158.925 > 41 47 Tb 0.50000000000000 0.50000000000000 0.00000000000000 158.925 > 43 48 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4620639 0.0000000 0.0000000 0.0000000 3.4620639 0.0000000 0.0000000 0.0000000 3.9435205 -------------------------- Born effective charges -------------------------- 1 O -1.0447356 0.0000000 0.0000000 0.0000000 -2.6179217 -0.5093161 0.0000000 -0.4190490 -2.1213515 2 O -2.6179217 0.0000000 0.5093161 0.0000000 -1.0447356 0.0000000 0.4190490 0.0000000 -2.1213515 3 O -2.6179217 0.0000000 -0.5093161 0.0000000 -1.0447356 0.0000000 -0.4190490 0.0000000 -2.1213515 4 O -1.0447356 0.0000000 0.0000000 0.0000000 -2.6179217 0.5093161 0.0000000 0.4190490 -2.1213515 5 O -2.6179217 0.0000000 0.5093161 0.0000000 -1.0447356 0.0000000 0.4190490 0.0000000 -2.1213515 6 O -1.0447356 0.0000000 0.0000000 0.0000000 -2.6179217 -0.5093161 0.0000000 -0.4190490 -2.1213515 7 O -1.0447356 0.0000000 0.0000000 0.0000000 -2.6179217 0.5093161 0.0000000 0.4190490 -2.1213515 8 O -2.6179217 0.0000000 -0.5093161 0.0000000 -1.0447356 0.0000000 -0.4190490 0.0000000 -2.1213515 9 As 3.3119058 0.0000000 0.0000000 0.0000000 3.3119058 0.0000000 0.0000000 0.0000000 4.2663665 10 As 3.3119058 0.0000000 0.0000000 0.0000000 3.3119058 0.0000000 0.0000000 0.0000000 4.2663665 11 Tb 4.0134089 0.0000000 0.0000000 0.0000000 4.0134089 0.0000000 0.0000000 0.0000000 4.2190394 12 Tb 4.0134089 0.0000000 0.0000000 0.0000000 4.0134089 0.0000000 0.0000000 0.0000000 4.2190394 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000006 (xzx) 0.00000006 (xzx) 0.00000006 (xxz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 112 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 8 8 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: 0.77, Number of G-points: 297, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 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 2.590 ( -0.000 0.000 -0.000) 0.000 3.244 ( -0.000 0.000 0.000) 0.000 3.244 ( -0.000 0.000 0.000) 0.000 3.931 ( -0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 -0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.334 ( -0.000 0.000 -0.000) 0.000 5.653 ( -0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 7.032 ( 0.000 0.000 0.000) 0.000 7.113 ( 0.000 0.000 0.000) 0.000 7.222 ( 0.000 0.000 0.000) 0.000 7.222 ( 0.000 0.000 0.000) 0.000 8.736 ( -0.000 0.000 0.000) 0.000 8.736 ( -0.000 0.000 -0.000) 0.000 9.639 ( -0.000 0.000 0.000) 0.000 9.694 ( 0.000 0.000 -0.000) 0.000 9.694 ( -0.000 0.000 0.000) 0.000 11.672 ( 0.000 0.000 0.000) 0.000 12.381 ( 0.000 0.000 0.000) 0.000 12.381 ( 0.000 0.000 -0.000) 0.000 12.856 ( -0.000 0.000 0.000) 0.000 14.219 ( 0.000 0.000 -0.000) 0.000 14.325 ( -0.000 0.000 0.000) 0.000 22.397 ( 0.000 0.000 0.000) 0.000 22.397 ( 0.000 0.000 0.000) 0.000 23.255 ( 0.000 0.000 -0.000) 0.000 23.255 ( -0.000 0.000 -0.000) 0.000 24.168 ( 0.000 0.000 0.000) 0.000 24.865 ( 0.000 0.000 0.000) 0.000 25.144 ( -0.000 0.000 0.000) 0.000 25.523 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 22.527 22.527 0.000) 31.859 1.155 ( 28.156 28.156 0.000) 39.819 1.303 ( 31.569 31.569 0.000) 44.645 2.820 ( 10.536 10.536 0.000) 14.900 3.434 ( 8.985 8.985 0.000) 12.706 3.436 ( 8.983 8.983 0.000) 12.704 3.850 ( -4.013 -4.013 -0.000) 5.675 4.702 ( 0.770 0.770 0.000) 1.089 4.708 ( 1.159 1.159 0.000) 1.640 5.250 ( -4.172 -4.172 -0.000) 5.899 5.636 ( -1.104 -1.104 -0.000) 1.562 6.215 ( -7.589 -7.589 -0.000) 10.733 6.648 ( 6.218 6.218 0.000) 8.794 7.010 ( -0.826 -0.826 -0.000) 1.169 7.096 ( -0.732 -0.732 -0.000) 1.036 7.164 ( -2.486 -2.486 -0.000) 3.516 7.227 ( 0.320 0.320 0.000) 0.453 8.622 ( -5.596 -5.596 -0.000) 7.914 8.641 ( -4.534 -4.534 -0.000) 6.411 9.512 ( -6.129 -6.129 -0.000) 8.668 9.762 ( 3.406 3.406 0.000) 4.817 11.424 ( 2.027 2.027 0.000) 2.867 11.876 ( 9.116 9.116 0.000) 12.892 11.991 ( -13.872 -13.872 -0.000) 19.618 12.338 ( -2.096 -2.096 -0.000) 2.963 13.160 ( 9.719 9.719 0.000) 13.745 14.137 ( -4.091 -4.091 -0.000) 5.785 14.287 ( -1.833 -1.833 -0.000) 2.592 22.382 ( -0.631 -0.631 -0.000) 0.892 23.071 ( -7.418 -7.418 -0.000) 10.491 23.366 ( 5.438 5.438 0.000) 7.691 24.336 ( 6.725 6.725 0.000) 9.511 24.881 ( 0.710 0.710 0.000) 1.004 25.147 ( 0.220 0.220 0.000) 0.312 25.404 ( -5.655 -5.655 -0.000) 7.998 25.642 ( -1.771 -1.771 -0.000) 2.505 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 19.529 19.529 0.000) 27.618 2.243 ( 24.948 24.948 0.000) 35.281 2.522 ( 28.357 28.357 0.000) 40.103 3.352 ( 14.761 14.761 0.000) 20.875 3.617 ( -7.115 -7.115 -0.000) 10.062 3.877 ( 10.694 10.694 0.000) 15.123 3.917 ( 14.075 14.075 0.000) 19.905 4.672 ( -3.251 -3.251 -0.000) 4.598 4.735 ( 0.316 0.316 0.000) 0.447 4.993 ( -8.584 -8.584 -0.000) 12.140 5.537 ( -4.118 -4.118 -0.000) 5.824 5.810 ( -12.321 -12.321 -0.000) 17.425 6.940 ( 7.444 7.444 0.000) 10.528 7.002 ( 0.765 0.765 0.000) 1.081 7.067 ( -0.523 -0.523 -0.000) 0.740 7.072 ( -1.271 -1.271 -0.000) 1.798 7.262 ( 1.857 1.857 0.000) 2.626 8.297 ( -10.130 -10.130 -0.000) 14.326 8.432 ( -4.713 -4.713 -0.000) 6.665 9.166 ( -10.585 -10.585 -0.000) 14.970 9.974 ( 7.119 7.119 0.000) 10.068 11.401 ( -14.791 -14.791 -0.000) 20.917 11.567 ( 4.854 4.854 0.000) 6.864 12.215 ( -3.944 -3.944 -0.000) 5.578 12.344 ( 13.421 13.421 0.000) 18.980 13.520 ( 7.921 7.921 0.000) 11.202 13.884 ( -8.445 -8.445 -0.000) 11.944 14.181 ( -3.403 -3.403 -0.000) 4.812 22.361 ( -0.180 -0.180 -0.000) 0.255 22.760 ( -7.275 -7.275 -0.000) 10.289 23.680 ( 9.831 9.831 0.000) 13.904 24.611 ( 6.202 6.202 0.000) 8.771 24.910 ( 0.498 0.498 0.000) 0.704 25.086 ( -9.815 -9.815 -0.000) 13.880 25.173 ( 1.198 1.198 0.000) 1.695 25.535 ( -3.383 -3.383 -0.000) 4.784 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 15.177 15.177 0.000) 21.463 2.918 ( 0.088 0.088 0.000) 0.124 3.487 ( 8.354 8.354 0.000) 11.814 3.557 ( 22.363 22.363 0.000) 31.626 3.889 ( 3.024 3.024 0.000) 4.277 4.064 ( 4.593 4.593 0.000) 6.496 4.258 ( -9.529 -9.529 -0.000) 13.476 4.561 ( -12.586 -12.586 -0.000) 17.799 4.626 ( 12.425 12.425 0.000) 17.572 4.895 ( 8.878 8.878 0.000) 12.555 5.242 ( -15.372 -15.372 -0.000) 21.739 5.282 ( -8.543 -8.543 -0.000) 12.082 7.046 ( 0.765 0.765 0.000) 1.082 7.057 ( -0.061 -0.061 -0.000) 0.086 7.097 ( 2.147 2.147 0.000) 3.037 7.145 ( 1.490 1.490 0.000) 2.108 7.441 ( 7.608 7.608 0.000) 10.759 7.846 ( -11.484 -11.484 -0.000) 16.241 8.383 ( 3.673 3.673 0.000) 5.194 8.710 ( -11.025 -11.025 -0.000) 15.591 10.335 ( 10.668 10.668 0.000) 15.086 10.825 ( -13.436 -13.436 -0.000) 19.001 11.792 ( 5.934 5.934 0.000) 8.392 12.025 ( -5.398 -5.398 -0.000) 7.634 12.915 ( 14.310 14.310 0.000) 20.237 13.461 ( -12.308 -12.308 -0.000) 17.407 13.801 ( 6.059 6.059 0.000) 8.569 14.016 ( -4.689 -4.689 -0.000) 6.631 22.388 ( 1.748 1.748 0.000) 2.472 22.516 ( -4.647 -4.647 -0.000) 6.573 24.134 ( 12.229 12.229 0.000) 17.294 24.635 ( -12.170 -12.170 -0.000) 17.211 24.811 ( 3.612 3.612 0.000) 5.108 24.903 ( -1.046 -1.046 -0.000) 1.479 25.252 ( 2.727 2.727 0.000) 3.856 25.386 ( -3.736 -3.736 -0.000) 5.284 ======================= Grid point 7 (5/90) ======================= q-point: ( 0.13 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -0.000 7.475 25.474) 26.548 1.110 ( -0.000 32.515 22.307) 39.431 1.730 ( -0.000 30.364 53.387) 61.418 2.770 ( -0.000 9.910 5.940) 11.554 3.305 ( -0.000 6.706 -0.748) 6.748 3.364 ( -0.000 12.061 -0.718) 12.083 4.028 ( -0.000 -4.134 11.458) 12.181 4.478 ( 0.000 0.963 -16.854) 16.882 4.550 ( 0.000 4.794 -12.453) 13.344 5.469 ( -0.000 -0.681 10.343) 10.365 5.659 ( -0.000 9.131 -13.533) 16.326 5.672 ( -0.000 -0.924 2.558) 2.720 6.503 ( -0.000 4.941 2.413) 5.498 6.991 ( 0.000 -0.424 -10.860) 10.869 7.178 ( 0.000 -6.115 2.939) 6.784 7.259 ( -0.000 1.082 3.038) 3.225 8.071 ( 0.000 -33.902 30.231) 45.424 8.677 ( 0.000 -7.987 1.884) 8.206 8.729 ( 0.000 -2.485 1.665) 2.991 9.530 ( 0.000 -6.218 -4.349) 7.588 9.775 ( -0.000 1.246 6.645) 6.761 10.525 ( -0.000 36.335 -33.103) 49.153 11.736 ( -0.000 6.487 -0.851) 6.542 12.254 ( 0.000 -9.237 -2.922) 9.689 12.340 ( 0.000 0.971 -5.036) 5.129 13.718 ( 0.000 -2.940 -24.534) 24.709 14.172 ( 0.000 -42.109 49.167) 64.734 14.750 ( -0.000 -2.711 23.065) 23.224 22.409 ( -0.000 -0.390 1.545) 1.594 23.111 ( -0.000 15.945 -19.886) 25.489 23.250 ( -0.000 0.688 -1.060) 1.264 23.283 ( -0.000 23.046 -21.841) 31.751 24.743 ( 0.000 0.158 -9.609) 9.610 25.210 ( -0.000 -1.017 4.706) 4.814 25.461 ( 0.000 0.417 -5.864) 5.879 26.339 ( 0.000 -22.763 26.413) 34.868 ======================= Grid point 8 (6/90) ======================= q-point: ( 0.13 -0.01 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 36.397 10.792 9.728) 39.190 1.820 ( 16.180 21.848 24.001) 36.265 2.586 ( 4.624 42.022 26.984) 50.153 3.125 ( 9.281 14.532 2.397) 17.408 3.608 ( 10.303 11.288 -0.602) 15.295 3.733 ( 4.690 14.930 -0.389) 15.654 3.856 ( -5.707 -3.395 7.745) 10.202 4.562 ( 3.680 1.681 -15.419) 15.941 4.592 ( 0.250 -1.799 -4.207) 4.582 5.286 ( -11.216 -4.536 5.862) 13.444 5.622 ( -1.863 -2.712 2.391) 4.067 5.743 ( 1.088 -6.686 -13.467) 15.075 6.703 ( 5.299 8.335 -0.850) 9.913 6.985 ( 0.583 -0.291 -8.147) 8.174 7.085 ( 1.973 -3.224 3.815) 5.370 7.233 ( -4.992 2.646 5.338) 7.773 7.571 ( -3.534 -10.654 23.312) 25.874 8.437 ( -2.692 -12.248 1.956) 12.692 8.582 ( -6.688 -4.573 1.463) 8.233 9.295 ( -5.616 -10.894 -3.735) 12.813 9.881 ( 6.315 2.558 5.671) 8.864 11.041 ( 1.186 10.429 -24.376) 26.539 11.920 ( -2.457 -13.263 9.297) 16.383 12.019 ( 7.480 9.317 -7.754) 14.244 12.295 ( -6.411 1.481 -4.152) 7.780 13.590 ( -1.030 -6.818 -16.291) 17.691 13.752 ( -1.838 0.495 22.267) 22.348 14.630 ( -3.791 -5.121 22.343) 23.233 22.384 ( -1.020 -0.493 1.209) 1.657 22.919 ( -8.530 -6.954 -0.141) 11.007 23.439 ( 12.007 2.612 -1.297) 12.356 23.953 ( 8.028 17.023 -34.267) 39.095 24.758 ( 2.263 -0.895 -7.553) 7.935 25.189 ( 2.164 -2.988 4.269) 5.642 25.431 ( -1.509 -2.637 -2.122) 3.706 25.888 ( -12.204 -6.608 23.298) 27.119 ======================= Grid point 9 (7/90) ======================= q-point: ( 0.13 -0.01 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 22.241 15.912 6.591) 28.130 2.633 ( 31.084 9.722 15.967) 36.272 3.392 ( 0.794 12.233 14.671) 19.118 3.600 ( -3.470 13.205 3.816) 14.177 3.680 ( 12.873 15.644 2.448) 20.407 4.008 ( 5.614 0.399 -0.047) 5.629 4.188 ( 7.047 10.298 -2.739) 12.775 4.507 ( 2.894 -4.464 3.118) 6.166 4.655 ( 1.726 2.680 -11.382) 11.820 4.874 ( -14.241 -8.442 -1.792) 16.652 5.446 ( -6.582 -9.272 -0.186) 11.372 5.497 ( -7.807 -5.656 1.871) 9.820 6.960 ( 4.286 5.290 -2.699) 7.323 7.009 ( 1.332 0.612 -4.720) 4.942 7.120 ( 1.271 1.815 4.038) 4.606 7.229 ( -1.555 3.081 7.892) 8.613 7.445 ( 1.205 1.271 9.720) 9.877 8.088 ( -8.903 -10.777 2.126) 14.140 8.372 ( -2.265 -3.123 0.793) 3.939 8.897 ( -8.916 -12.732 -1.891) 15.658 10.132 ( 11.360 4.460 3.435) 12.678 10.959 ( -6.219 -11.587 -6.584) 14.707 11.752 ( 0.920 2.095 0.529) 2.348 12.150 ( -9.116 1.127 -2.683) 9.570 12.492 ( 12.011 12.911 -10.814) 20.685 13.369 ( -5.841 -8.963 -19.623) 22.350 13.883 ( 4.547 6.581 16.824) 18.629 14.405 ( -6.143 -6.639 20.207) 22.139 22.372 ( 0.245 0.612 0.595) 0.888 22.628 ( -6.628 -5.733 0.036) 8.764 23.783 ( 16.185 1.614 -3.702) 16.682 24.281 ( 3.362 4.536 -21.878) 22.595 24.788 ( 3.440 -2.191 -4.693) 6.217 25.168 ( 1.529 -3.739 4.124) 5.773 25.309 ( -4.125 -1.711 1.166) 4.615 25.591 ( -13.261 3.011 13.402) 19.093 ======================= Grid point 10 (8/90) ======================= q-point: ( 0.13 -0.01 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.876 ( 0.455 -0.455 9.354) 9.376 2.918 ( -0.561 0.561 9.610) 9.643 3.530 ( 14.505 -14.505 3.609) 20.828 3.650 ( 9.071 -9.071 6.110) 14.210 4.156 ( -4.649 4.649 3.754) 7.571 4.171 ( -7.203 7.203 8.646) 13.362 4.258 ( 0.628 -0.628 -2.155) 2.331 4.298 ( -1.325 1.325 -0.429) 1.923 4.740 ( -0.388 0.388 -14.042) 14.053 4.769 ( -2.216 2.216 -10.037) 10.514 5.176 ( 1.135 -1.135 5.918) 6.132 5.299 ( -4.736 4.736 9.501) 11.625 7.042 ( 0.801 -0.801 -1.057) 1.550 7.047 ( 0.725 -0.725 -0.936) 1.388 7.153 ( 0.984 -0.984 1.736) 2.225 7.255 ( -4.211 4.211 7.244) 9.377 7.635 ( 0.277 -0.277 0.989) 1.064 7.718 ( -3.772 3.772 4.860) 7.216 8.451 ( 3.516 -3.516 -1.835) 5.300 8.526 ( -0.199 0.199 1.682) 1.705 10.461 ( 6.341 -6.341 -1.716) 9.130 10.582 ( 2.006 -2.006 3.621) 4.600 11.854 ( -0.880 0.880 -6.757) 6.870 12.019 ( -7.217 7.217 0.823) 10.240 12.932 ( 3.345 -3.345 -16.568) 17.230 13.039 ( -1.845 1.845 -14.125) 14.364 14.135 ( -0.156 0.156 15.858) 15.860 14.137 ( -0.318 0.318 18.424) 18.430 22.437 ( -0.106 0.106 -0.093) 0.177 22.441 ( -0.273 0.273 0.363) 0.530 24.024 ( 10.199 -10.199 -12.546) 19.117 24.318 ( 1.633 -1.633 -5.563) 6.023 24.801 ( 2.772 -2.772 -3.421) 5.203 25.115 ( -5.258 5.258 2.273) 7.776 25.265 ( 2.723 -2.723 -1.264) 4.053 25.484 ( -9.316 9.316 10.857) 17.072 ======================= Grid point 15 (9/90) ======================= q-point: ( 0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -0.000 7.074 23.522) 24.563 2.176 ( -0.000 27.833 22.618) 35.864 3.055 ( -0.000 7.292 -0.637) 7.319 3.267 ( -0.000 25.547 39.785) 47.281 3.508 ( -0.000 13.401 1.802) 13.522 3.671 ( -0.000 16.614 1.623) 16.693 4.060 ( 0.000 -3.148 1.834) 3.643 4.179 ( 0.000 1.311 -12.999) 13.065 4.624 ( -0.000 4.686 10.116) 11.148 5.409 ( 0.000 -13.022 -7.828) 15.194 5.618 ( -0.000 -0.290 4.654) 4.663 5.707 ( -0.000 -2.146 4.063) 4.596 6.686 ( -0.000 6.821 2.708) 7.339 6.727 ( 0.000 1.840 -15.517) 15.626 7.140 ( 0.000 -3.737 3.745) 5.291 7.411 ( -0.000 4.721 6.911) 8.370 7.885 ( 0.000 -15.315 0.808) 15.336 8.511 ( 0.000 -11.963 2.575) 12.237 8.684 ( 0.000 -5.530 1.082) 5.635 9.246 ( 0.000 -9.568 -6.581) 11.613 9.982 ( -0.000 1.405 10.497) 10.590 10.661 ( -0.000 19.446 -10.174) 21.947 11.783 ( 0.000 -1.735 -8.877) 9.045 12.009 ( 0.000 -3.361 1.265) 3.591 12.231 ( 0.000 1.525 -8.047) 8.190 13.208 ( 0.000 -4.438 -18.577) 19.100 14.335 ( -0.000 -13.177 22.733) 26.277 15.069 ( -0.000 -4.486 16.298) 16.905 22.436 ( -0.000 -0.675 2.055) 2.163 23.046 ( 0.000 -2.405 -0.075) 2.406 23.243 ( -0.000 1.141 -1.459) 1.852 23.295 ( -0.000 18.730 -19.641) 27.140 24.557 ( 0.000 0.793 -9.282) 9.316 25.220 ( 0.000 -3.434 0.481) 3.468 25.357 ( 0.000 0.332 -4.238) 4.251 26.417 ( 0.000 -10.436 14.885) 18.179 ======================= Grid point 16 (10/90) ======================= q-point: ( 0.27 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 30.863 8.077 15.767) 35.586 2.710 ( 6.882 18.220 22.124) 29.476 3.310 ( 10.035 7.528 -6.903) 14.319 3.736 ( -2.885 -0.540 1.709) 3.397 3.831 ( 2.081 11.186 2.040) 11.559 3.933 ( 3.590 24.388 17.698) 30.345 4.116 ( 1.494 8.370 7.984) 11.663 4.295 ( 4.564 3.694 -12.557) 13.862 4.656 ( 2.075 -2.867 15.646) 16.041 5.005 ( -8.107 -15.579 -9.202) 19.827 5.562 ( -3.725 -3.897 2.110) 5.789 5.661 ( -2.223 -0.055 4.313) 4.852 6.787 ( 2.205 2.144 -11.950) 12.339 6.854 ( 2.358 6.311 -1.479) 6.897 7.147 ( 2.588 0.023 2.252) 3.431 7.467 ( -4.916 5.164 7.843) 10.599 7.629 ( 0.109 -6.350 5.594) 8.463 8.257 ( -2.351 -9.454 3.798) 10.456 8.476 ( -5.376 -8.361 -0.337) 9.946 8.989 ( -4.878 -10.253 -2.771) 11.687 10.070 ( 5.591 1.623 8.357) 10.186 10.904 ( -2.401 2.587 -5.602) 6.621 11.635 ( 2.645 -7.402 -8.984) 11.937 12.164 ( 5.152 9.202 -2.185) 10.770 12.216 ( -4.763 1.975 -7.195) 8.852 13.076 ( -2.133 -6.231 -16.583) 17.843 14.214 ( 0.401 1.250 18.842) 18.887 14.908 ( -5.212 -5.867 17.111) 18.825 22.406 ( -1.155 -0.327 1.705) 2.085 22.799 ( -8.639 -6.564 1.964) 11.026 23.406 ( 10.642 0.839 -5.349) 11.940 23.745 ( 9.108 11.200 -17.864) 22.968 24.591 ( 2.571 -0.095 -7.737) 8.153 25.167 ( 1.827 -3.584 0.973) 4.138 25.321 ( -1.295 -2.477 -2.364) 3.660 26.178 ( -11.169 -0.803 13.748) 17.731 ======================= Grid point 17 (11/90) ======================= q-point: ( 0.27 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( 30.047 9.123 8.845) 32.623 3.171 ( 9.055 3.116 17.339) 19.807 3.366 ( -0.914 -8.268 0.504) 8.333 3.737 ( 5.761 -12.030 -3.704) 13.843 3.915 ( 3.970 0.908 -1.582) 4.369 4.197 ( 3.337 1.560 -2.807) 4.631 4.432 ( 2.741 8.122 3.639) 9.312 4.466 ( -2.810 0.780 -6.730) 7.334 4.590 ( -3.881 -0.315 15.155) 15.647 4.741 ( -1.163 8.671 5.287) 10.222 5.339 ( -6.833 -4.879 3.516) 9.102 5.598 ( -6.313 3.276 6.399) 9.567 6.895 ( 4.279 1.621 -8.592) 9.735 6.973 ( 1.319 -0.488 -4.311) 4.535 7.145 ( 1.597 -3.378 -0.787) 3.818 7.544 ( -3.403 11.926 9.776) 15.792 7.597 ( 1.015 -0.380 2.334) 2.574 8.002 ( -11.278 -3.806 2.968) 12.267 8.315 ( 5.062 -2.668 1.399) 5.890 8.676 ( -6.748 -6.918 2.445) 9.969 10.262 ( 9.716 0.683 3.774) 10.446 10.704 ( -2.598 -10.836 3.416) 11.655 11.669 ( 0.690 3.116 -10.909) 11.366 12.145 ( -6.798 3.875 -4.789) 9.174 12.474 ( 8.767 4.928 -9.710) 13.980 12.880 ( -5.118 -4.905 -12.965) 14.777 14.353 ( 4.096 6.079 15.032) 16.724 14.652 ( -7.888 -5.013 17.775) 20.082 22.409 ( 0.851 1.616 0.844) 2.012 22.539 ( -5.477 -4.059 1.498) 6.980 23.594 ( 9.528 -4.030 -9.278) 13.896 24.048 ( 7.867 0.583 -11.331) 13.806 24.644 ( 5.914 -3.776 -3.361) 7.780 25.153 ( 1.214 -0.659 -0.063) 1.383 25.226 ( -2.153 -2.432 -1.536) 3.593 25.987 ( -14.822 9.203 10.729) 20.481 ======================= Grid point 21 (12/90) ======================= q-point: ( 0.27 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -15.186 15.186 22.283) 30.948 1.653 ( -20.720 20.720 19.752) 35.337 2.932 ( -6.039 6.039 29.319) 30.537 3.050 ( -9.993 9.993 29.441) 32.657 3.365 ( -8.101 8.101 -4.459) 12.294 3.465 ( -11.665 11.665 4.955) 17.225 4.039 ( 5.440 -5.440 -3.687) 8.531 4.239 ( -2.423 2.423 -12.724) 13.178 4.542 ( -4.369 4.369 12.109) 13.594 5.492 ( 6.491 -6.491 2.520) 9.520 5.657 ( -0.258 0.258 -1.361) 1.409 5.729 ( 1.279 -1.279 4.199) 4.572 6.610 ( -3.684 3.684 3.653) 6.363 6.710 ( -1.414 1.414 -16.706) 16.826 7.270 ( 1.240 -1.240 4.488) 4.819 7.286 ( 1.361 -1.361 4.935) 5.297 8.082 ( 10.914 -10.914 -4.303) 16.023 8.679 ( 5.594 -5.594 1.776) 8.108 8.700 ( 4.488 -4.488 1.878) 6.619 9.348 ( 5.552 -5.552 -7.766) 11.044 9.996 ( -2.350 2.350 10.326) 10.848 10.376 ( -13.925 13.925 -6.630) 20.780 11.759 ( -4.660 4.660 -3.288) 7.365 12.145 ( 3.033 -3.033 -5.494) 6.970 12.161 ( 1.673 -1.673 -7.422) 7.790 13.252 ( 2.035 -2.035 -19.330) 19.543 14.550 ( 15.306 -15.306 20.570) 29.861 15.100 ( 3.307 -3.307 15.598) 16.284 22.429 ( 0.959 -0.959 1.760) 2.222 22.959 ( -15.814 15.814 -12.563) 25.651 23.077 ( 4.252 -4.252 -3.966) 7.203 23.343 ( -5.792 5.792 -0.620) 8.215 24.552 ( -1.294 1.294 -9.808) 9.977 25.283 ( 0.162 -0.162 1.786) 1.801 25.326 ( -0.555 0.555 -7.160) 7.203 26.538 ( 11.899 -11.899 13.883) 21.815 ======================= Grid point 22 (13/90) ======================= q-point: ( 0.40 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( -0.000 5.448 18.842) 19.613 2.968 ( 0.000 0.631 -13.112) 13.127 3.074 ( -0.000 19.147 17.889) 26.203 3.767 ( 0.000 -7.616 -1.627) 7.788 3.833 ( -0.000 9.670 3.692) 10.351 3.985 ( -0.000 19.269 -1.818) 19.355 4.053 ( 0.000 2.617 -5.246) 5.862 4.608 ( -0.000 9.303 28.674) 30.145 4.866 ( 0.000 -15.627 -3.421) 15.998 5.006 ( -0.000 1.375 10.884) 10.971 5.644 ( 0.000 -1.393 0.894) 1.655 5.752 ( -0.000 -0.294 2.617) 2.634 6.510 ( 0.000 3.355 -9.666) 10.231 6.836 ( -0.000 3.772 0.868) 3.870 7.077 ( 0.000 -4.464 -7.280) 8.540 7.593 ( 0.000 -4.971 -3.564) 6.117 7.715 ( -0.000 8.758 8.130) 11.950 8.350 ( 0.000 -7.757 2.991) 8.313 8.497 ( 0.000 -10.139 -3.655) 10.778 8.990 ( 0.000 -4.956 -2.140) 5.398 10.204 ( -0.000 0.703 8.464) 8.493 10.863 ( -0.000 9.804 -1.347) 9.896 11.413 ( 0.000 -9.759 -7.737) 12.454 12.102 ( 0.000 1.102 -6.917) 7.004 12.117 ( -0.000 5.309 0.921) 5.389 12.826 ( 0.000 -4.153 -10.143) 10.961 14.513 ( -0.000 -2.572 10.420) 10.733 15.231 ( -0.000 -3.485 8.725) 9.395 22.459 ( -0.000 -0.570 1.480) 1.586 23.012 ( 0.000 -7.420 6.518) 9.876 23.239 ( -0.000 0.976 -1.222) 1.564 23.257 ( -0.000 12.492 -15.786) 20.131 24.423 ( 0.000 0.519 -5.291) 5.316 25.150 ( 0.000 -1.754 -0.678) 1.881 25.295 ( 0.000 -1.117 -1.515) 1.882 26.499 ( -0.000 -2.915 6.841) 7.436 ======================= Grid point 23 (14/90) ======================= q-point: ( 0.40 -0.03 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 27.029 5.400 14.195) 31.004 3.055 ( 7.582 0.573 -14.130) 16.045 3.442 ( 5.252 8.535 11.642) 15.361 3.545 ( -2.136 -11.935 -1.334) 12.197 3.941 ( -1.488 -16.583 -0.679) 16.663 4.045 ( 1.992 2.078 -4.842) 5.633 4.156 ( 4.292 2.303 -8.071) 9.427 4.662 ( -1.094 -2.445 6.019) 6.588 4.814 ( 0.190 13.525 8.239) 15.838 5.101 ( 0.604 4.597 20.042) 20.571 5.536 ( -5.814 -2.683 2.276) 6.796 5.764 ( -2.260 3.263 1.817) 4.366 6.607 ( 3.307 2.421 -9.142) 10.019 6.853 ( -2.054 -1.756 -7.242) 7.730 7.030 ( 4.581 -3.207 -4.196) 6.991 7.551 ( 0.950 -0.493 -0.281) 1.106 7.819 ( -3.377 4.659 4.390) 7.237 8.241 ( -7.738 -5.150 1.516) 9.418 8.319 ( 2.431 2.524 5.853) 6.822 8.853 ( -4.666 -3.652 2.767) 6.539 10.247 ( 2.954 0.522 6.360) 7.033 10.801 ( -1.126 -10.969 2.463) 11.298 11.437 ( 2.085 6.561 -7.884) 10.467 12.098 ( -2.309 1.326 -7.364) 7.830 12.232 ( 3.738 1.165 -3.304) 5.123 12.743 ( -1.558 -1.939 -6.763) 7.206 14.543 ( 1.140 3.882 8.662) 9.560 15.100 ( -6.028 -2.584 11.560) 13.291 22.435 ( -0.925 0.080 1.325) 1.617 22.736 ( -7.564 -6.371 5.052) 11.105 23.285 ( 4.218 0.130 -7.234) 8.375 23.622 ( 13.017 2.228 -8.898) 15.924 24.457 ( 4.032 -1.502 -4.037) 5.900 25.134 ( 0.448 -0.244 0.142) 0.530 25.248 ( -1.292 -1.949 -0.115) 2.341 26.413 ( -9.863 5.128 5.641) 12.466 ======================= Grid point 24 (15/90) ======================= q-point: (-0.60 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.980 ( 10.640 -10.640 9.080) 17.575 3.039 ( 12.192 -12.192 11.879) 20.938 3.230 ( 8.911 -8.911 -15.115) 19.680 3.509 ( 11.213 -11.213 -16.649) 22.993 3.704 ( -0.857 0.857 12.972) 13.029 4.125 ( -3.571 3.571 -10.535) 11.683 4.265 ( 2.615 -2.615 -7.250) 8.139 4.576 ( 1.915 -1.915 11.483) 11.798 5.042 ( -9.367 9.367 3.151) 13.616 5.155 ( 0.662 -0.662 19.403) 19.426 5.394 ( -2.802 2.802 4.868) 6.277 5.777 ( -4.167 4.167 2.320) 6.334 6.709 ( 2.339 -2.339 -11.795) 12.250 6.754 ( 0.907 -0.907 -7.952) 8.055 7.071 ( 2.773 -2.773 -0.427) 3.945 7.546 ( 1.140 -1.140 -3.089) 3.485 7.868 ( 2.704 -2.704 -4.825) 6.156 8.045 ( -10.470 10.470 12.292) 19.243 8.438 ( -2.792 2.792 6.633) 7.720 8.723 ( -1.868 1.868 5.940) 6.501 10.308 ( 2.442 -2.442 3.531) 4.939 10.631 ( 6.130 -6.130 5.106) 10.061 11.549 ( -3.313 3.313 -6.622) 8.112 12.082 ( -2.421 2.421 -7.611) 8.346 12.286 ( 4.340 -4.340 -7.149) 9.423 12.705 ( -1.767 1.767 -3.648) 4.422 14.633 ( -1.029 1.029 6.623) 6.781 14.973 ( -4.173 4.173 13.888) 15.090 22.441 ( -0.493 0.493 -0.217) 0.731 22.568 ( -0.603 0.603 5.559) 5.624 23.336 ( 4.001 -4.001 -7.935) 9.746 23.787 ( 6.887 -6.887 -7.877) 12.527 24.494 ( 5.639 -5.639 -1.992) 8.220 25.149 ( 0.173 -0.173 -0.369) 0.443 25.196 ( -0.906 0.906 0.803) 1.512 26.356 ( -11.538 11.538 4.709) 16.983 ======================= Grid point 27 (16/90) ======================= q-point: ( 0.40 -0.03 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( -4.476 25.975 19.989) 33.081 2.626 ( -27.701 4.005 18.070) 33.315 3.069 ( -2.018 9.788 -6.837) 12.108 3.511 ( -19.036 0.397 -6.346) 20.070 3.700 ( -11.872 6.849 7.276) 15.517 3.874 ( 5.758 -2.381 1.058) 6.320 4.054 ( -2.485 2.954 -0.561) 3.901 4.425 ( -11.322 5.451 36.906) 38.987 4.890 ( -5.517 2.833 8.284) 10.348 5.237 ( 16.265 -5.502 -3.882) 17.604 5.605 ( 0.788 -4.321 -1.843) 4.763 5.774 ( 2.633 -1.558 3.920) 4.973 6.475 ( -3.340 2.877 -9.805) 10.751 6.756 ( -3.766 0.766 2.192) 4.424 7.216 ( 5.196 4.387 -2.629) 7.291 7.465 ( -5.641 -6.343 3.325) 9.116 7.745 ( 4.216 0.541 -6.806) 8.024 8.512 ( 10.637 -4.543 -0.096) 11.567 8.621 ( 6.771 -4.747 -0.845) 8.312 9.056 ( 6.069 -4.402 -7.169) 10.373 10.219 ( -0.830 2.696 8.005) 8.487 10.604 ( -12.961 2.581 -0.331) 13.220 11.642 ( 6.202 2.173 -8.176) 10.490 12.019 ( -1.454 -1.804 -2.885) 3.700 12.081 ( -2.816 1.643 -1.379) 3.540 12.890 ( 3.266 -1.510 -11.377) 11.932 14.614 ( 8.217 -3.227 10.634) 13.821 15.243 ( 3.783 -4.988 6.393) 8.948 22.444 ( 0.492 -1.872 1.103) 2.228 22.928 ( 0.070 -7.911 -6.090) 9.984 23.063 ( -8.243 7.108 -2.868) 11.256 23.442 ( -3.961 11.471 0.454) 12.144 24.434 ( -2.328 3.328 -5.401) 6.758 25.200 ( 1.379 1.257 -3.391) 3.871 25.290 ( -0.391 -0.964 -1.879) 2.148 26.524 ( 9.961 -9.931 7.748) 16.059 ======================= Grid point 29 (17/90) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 0.000 -0.419 -3.809) 3.832 2.784 ( -0.000 0.456 1.003) 1.102 3.352 ( 0.000 -12.205 -10.034) 15.800 3.699 ( -0.000 6.155 6.443) 8.911 3.935 ( 0.000 -2.719 -6.183) 6.754 3.951 ( 0.000 -21.823 0.622) 21.832 4.005 ( -0.000 1.354 -0.007) 1.354 4.744 ( -0.000 13.296 3.904) 13.857 4.997 ( -0.000 -1.561 3.054) 3.430 5.168 ( 0.000 -0.477 -9.752) 9.764 5.638 ( 0.000 -0.862 1.265) 1.531 5.789 ( -0.000 2.172 -1.022) 2.400 6.467 ( 0.000 -1.852 -3.557) 4.010 6.861 ( 0.000 -0.710 -1.557) 1.711 6.883 ( -0.000 2.233 6.455) 6.830 7.548 ( -0.000 0.034 0.873) 0.874 7.842 ( 0.000 -6.172 -4.305) 7.525 8.370 ( -0.000 5.256 1.364) 5.430 8.402 ( -0.000 6.344 5.325) 8.283 8.950 ( -0.000 0.284 2.060) 2.080 10.300 ( 0.000 -0.003 -0.317) 0.317 10.846 ( 0.000 -11.349 0.957) 11.389 11.329 ( -0.000 9.682 0.192) 9.684 12.031 ( 0.000 -0.247 -0.503) 0.560 12.145 ( 0.000 -2.648 -1.921) 3.271 12.705 ( -0.000 1.527 1.829) 2.382 14.620 ( -0.000 3.151 -0.372) 3.173 15.301 ( -0.000 0.390 1.732) 1.775 22.471 ( -0.000 -0.054 0.356) 0.360 22.995 ( 0.000 -11.285 10.297) 15.277 23.187 ( -0.000 6.990 -10.542) 12.649 23.232 ( 0.000 0.210 -0.655) 0.687 24.369 ( 0.000 -0.739 0.057) 0.741 25.137 ( -0.000 0.378 0.505) 0.630 25.270 ( -0.000 -0.438 0.979) 1.072 26.571 ( -0.000 3.666 -0.408) 3.688 ======================= Grid point 30 (18/90) ======================= q-point: (-0.46 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 26.588 -1.290 -11.581) 29.029 2.877 ( 6.076 -1.933 -0.361) 6.386 3.023 ( 5.687 -22.887 -13.052) 26.954 3.339 ( -2.457 -22.559 10.010) 24.802 3.871 ( 1.185 0.980 -5.625) 5.831 3.897 ( 0.866 -0.198 -4.523) 4.609 4.087 ( 2.159 2.153 -4.291) 5.264 4.803 ( 3.276 -6.682 13.953) 15.814 5.070 ( 3.823 -1.714 -19.428) 19.875 5.220 ( -3.911 10.916 -2.158) 11.794 5.556 ( -5.240 -0.262 2.780) 5.938 5.835 ( -1.611 3.292 -1.950) 4.152 6.449 ( 2.568 -2.711 -6.750) 7.714 6.772 ( -3.434 0.385 1.834) 3.912 7.044 ( 5.271 2.398 9.248) 10.911 7.498 ( -3.140 -2.594 -1.495) 4.338 7.722 ( 3.082 -5.110 -3.192) 6.768 8.448 ( -7.688 9.586 6.814) 14.051 8.575 ( -1.006 8.237 3.903) 9.170 8.919 ( -3.754 1.351 6.509) 7.634 10.312 ( 1.247 -0.235 -0.692) 1.446 10.607 ( 2.661 -11.005 0.903) 11.358 11.537 ( 0.046 7.129 1.568) 7.299 12.001 ( -1.726 -0.272 -2.576) 3.113 12.102 ( 3.249 -4.348 -3.150) 6.276 12.738 ( -1.092 2.252 3.879) 4.616 14.718 ( -1.327 5.832 -0.213) 5.985 15.264 ( -4.874 2.225 4.348) 6.900 22.454 ( -1.209 0.361 0.097) 1.265 22.745 ( -1.580 -6.783 8.767) 11.197 23.142 ( -0.538 0.080 -6.650) 6.672 23.483 ( 11.349 -3.280 -3.786) 12.406 24.375 ( 3.236 -2.477 0.310) 4.087 25.149 ( 0.561 0.022 1.450) 1.555 25.252 ( -1.054 0.125 1.871) 2.151 26.607 ( -8.581 9.053 -0.773) 12.497 ======================= Grid point 33 (19/90) ======================= q-point: ( 0.54 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( -0.588 27.486 4.411) 27.843 2.865 ( 0.578 7.385 -1.371) 7.534 3.387 ( -11.985 3.476 8.948) 15.356 3.680 ( 4.760 -2.032 -6.113) 8.009 3.908 ( -16.804 -0.803 3.736) 17.233 3.962 ( -3.768 0.020 0.489) 3.800 4.080 ( -1.323 6.033 0.851) 6.235 4.740 ( 13.901 -0.830 -3.796) 14.433 5.015 ( -1.902 1.843 -3.770) 4.607 5.189 ( -1.117 2.174 10.038) 10.331 5.569 ( -0.735 -6.147 -1.265) 6.319 5.772 ( 2.237 -1.764 0.932) 2.997 6.501 ( -2.001 2.813 3.694) 5.056 6.766 ( 0.452 -3.677 -2.874) 4.689 7.006 ( 1.063 6.569 -2.533) 7.120 7.542 ( -1.549 -0.485 0.331) 1.656 7.820 ( -3.309 -1.908 3.493) 5.176 8.300 ( 3.385 -7.715 -3.449) 9.103 8.406 ( 6.886 1.086 -2.700) 7.475 8.901 ( 0.439 -4.616 -2.072) 5.078 10.315 ( -0.069 1.692 0.242) 1.711 10.830 ( -8.782 -1.829 -0.500) 8.984 11.370 ( 7.307 3.894 -0.959) 8.336 12.007 ( -0.186 -2.374 0.954) 2.566 12.183 ( -2.738 3.669 1.689) 4.879 12.694 ( 1.574 -1.164 -1.810) 2.666 14.624 ( 2.716 0.468 0.694) 2.842 15.234 ( 0.730 -6.325 -1.705) 6.591 22.449 ( 0.135 -1.748 -0.033) 1.754 22.845 ( -2.569 -11.339 -4.514) 12.472 23.162 ( -1.342 5.959 3.016) 6.812 23.512 ( -0.099 14.172 2.276) 14.354 24.423 ( -1.595 6.141 -0.355) 6.355 25.141 ( 0.481 0.395 -0.624) 0.881 25.259 ( -0.523 -1.015 -1.091) 1.579 26.461 ( 4.302 -10.600 0.736) 11.463 ======================= Grid point 34 (20/90) ======================= q-point: ( 0.54 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( -9.934 9.934 17.317) 22.299 3.139 ( -18.293 18.293 12.695) 28.817 3.163 ( -11.631 11.631 -7.876) 18.237 3.343 ( -7.317 7.317 -10.481) 14.728 3.821 ( 3.389 -3.389 -0.594) 4.830 3.945 ( -0.762 0.762 6.919) 7.002 4.159 ( -4.612 4.612 3.513) 7.409 4.863 ( 0.022 -0.022 -13.905) 13.905 5.080 ( 6.566 -6.566 0.405) 9.295 5.182 ( -5.014 5.014 18.394) 19.714 5.461 ( 3.250 -3.250 -2.621) 5.292 5.783 ( 3.452 -3.452 1.552) 5.123 6.505 ( -2.843 2.843 6.186) 7.378 6.735 ( 0.462 -0.462 -4.772) 4.817 7.119 ( -2.009 2.009 -6.659) 7.240 7.471 ( -0.897 0.897 4.459) 4.636 7.779 ( -2.433 2.433 3.923) 5.218 8.249 ( 11.115 -11.115 -7.850) 17.570 8.525 ( 3.938 -3.938 -2.000) 5.918 8.834 ( 3.962 -3.962 -5.285) 7.702 10.347 ( -1.923 1.923 0.309) 2.737 10.682 ( -4.564 4.564 -0.280) 6.461 11.522 ( 1.751 -1.751 -3.666) 4.424 11.962 ( 1.885 -1.885 3.501) 4.401 12.190 ( -5.174 5.174 2.755) 7.818 12.703 ( 2.332 -2.332 -3.432) 4.759 14.682 ( 2.087 -2.087 2.006) 3.569 15.151 ( 5.434 -5.434 -3.839) 8.591 22.432 ( 0.878 -0.878 0.716) 1.433 22.690 ( 3.088 -3.088 -6.086) 7.491 23.213 ( -6.100 6.100 3.262) 9.223 23.661 ( -5.332 5.332 4.091) 8.579 24.492 ( -8.198 8.198 -1.212) 11.657 25.162 ( -0.421 0.421 -1.794) 1.890 25.228 ( 0.871 -0.871 -2.219) 2.538 26.381 ( 12.650 -12.650 2.067) 18.009 ======================= Grid point 36 (21/90) ======================= q-point: (-0.33 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 0.000 -4.488 -21.811) 22.268 2.594 ( 0.000 -28.524 -19.821) 34.734 2.959 ( -0.000 0.138 8.577) 8.578 3.531 ( 0.000 -21.460 4.834) 21.998 3.606 ( 0.000 -12.517 -8.357) 15.051 3.890 ( -0.000 4.633 -3.916) 6.066 4.032 ( -0.000 0.463 2.073) 2.124 4.368 ( 0.000 -12.656 -36.746) 38.864 4.860 ( 0.000 -6.180 -7.393) 9.635 5.291 ( -0.000 16.783 4.404) 17.352 5.654 ( -0.000 -0.006 0.469) 0.469 5.789 ( -0.000 2.508 -3.872) 4.613 6.443 ( -0.000 -3.216 10.095) 10.595 6.752 ( 0.000 -4.208 -3.889) 5.730 7.166 ( -0.000 5.419 3.099) 6.242 7.549 ( 0.000 -7.116 -6.749) 9.808 7.725 ( -0.000 6.784 12.881) 14.558 8.552 ( -0.000 10.850 -1.115) 10.907 8.678 ( -0.000 7.161 2.270) 7.512 9.102 ( -0.000 5.962 7.546) 9.618 10.190 ( 0.000 -0.630 -9.267) 9.288 10.578 ( 0.000 -15.615 0.144) 15.616 11.616 ( -0.000 6.894 7.124) 9.914 12.024 ( 0.000 -2.603 -0.866) 2.744 12.078 ( -0.000 -1.229 6.331) 6.449 12.905 ( -0.000 3.266 11.663) 12.112 14.650 ( -0.000 10.636 -9.474) 14.244 15.298 ( 0.000 3.078 -6.411) 7.111 22.469 ( 0.000 0.402 -1.002) 1.080 22.933 ( 0.000 -16.063 10.453) 19.165 23.151 ( -0.000 3.747 -3.330) 5.013 23.224 ( 0.000 -0.497 0.255) 0.558 24.402 ( -0.000 -1.407 5.693) 5.864 25.186 ( -0.000 1.350 2.804) 3.113 25.300 ( -0.000 -0.373 1.981) 2.016 26.630 ( -0.000 9.284 -6.858) 11.542 ======================= Grid point 37 (22/90) ======================= q-point: (-0.33 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 12.910 -12.910 -22.354) 28.863 2.057 ( 17.097 -17.097 -20.338) 31.595 3.039 ( 2.291 -2.291 2.641) 4.180 3.223 ( 7.545 -7.545 9.717) 14.432 3.475 ( 9.814 -9.814 -10.108) 17.170 3.983 ( -3.931 3.931 -0.074) 5.559 3.997 ( 1.951 -1.951 -15.341) 15.587 4.239 ( 6.780 -6.780 -31.742) 33.159 4.782 ( 4.441 -4.441 -5.872) 8.598 5.485 ( -7.922 7.922 2.333) 11.444 5.627 ( -1.547 1.547 2.251) 3.139 5.817 ( -1.409 1.409 -4.286) 4.727 6.413 ( 2.652 -2.652 10.080) 10.755 6.698 ( 1.808 -1.808 -5.028) 5.642 7.320 ( -1.890 1.890 1.720) 3.178 7.382 ( -0.640 0.640 -4.495) 4.585 7.814 ( -1.721 1.721 17.658) 17.825 8.694 ( -5.895 5.895 0.809) 8.376 8.725 ( -4.139 4.139 -0.374) 5.865 9.166 ( -4.297 4.297 10.287) 11.947 10.199 ( 1.219 -1.219 -8.953) 9.117 10.378 ( 8.325 -8.325 -3.824) 12.379 11.679 ( 1.027 -1.027 4.248) 4.489 12.027 ( -1.022 1.022 4.981) 5.187 12.046 ( 0.434 -0.434 3.506) 3.559 12.938 ( -1.512 1.512 12.098) 12.286 14.799 ( -8.456 8.456 -6.060) 13.406 15.315 ( -3.168 3.168 -5.685) 7.238 22.458 ( -0.945 0.945 -0.935) 1.631 22.750 ( 10.879 -10.879 8.179) 17.424 23.086 ( -5.331 5.331 -2.870) 8.066 23.343 ( 5.973 -5.973 -0.850) 8.489 24.392 ( 1.600 -1.600 5.803) 6.228 25.204 ( 0.719 -0.719 4.814) 4.920 25.290 ( -0.486 0.486 0.767) 1.030 26.728 ( -8.731 8.731 -5.854) 13.665 ======================= Grid point 39 (23/90) ======================= q-point: (-0.33 -0.04 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 5.461 26.532 -17.264) 32.122 3.003 ( 7.013 4.614 0.985) 8.452 3.195 ( 12.686 10.362 -4.361) 16.951 3.735 ( -7.436 -2.848 0.765) 7.999 3.849 ( 10.597 1.130 -1.707) 10.792 3.997 ( 15.738 0.915 2.302) 15.932 4.113 ( 3.684 5.497 4.800) 8.175 4.641 ( 8.082 3.305 -29.314) 30.587 4.849 ( -18.306 -2.670 4.934) 19.146 4.999 ( 4.403 0.250 -14.133) 14.805 5.584 ( -1.643 -5.514 0.013) 5.753 5.733 ( -0.568 -1.989 -2.836) 3.510 6.545 ( 3.458 3.144 9.484) 10.573 6.833 ( 3.193 0.276 1.540) 3.555 7.122 ( -4.739 3.801 5.647) 8.294 7.544 ( 1.351 -3.867 0.063) 4.097 7.719 ( 3.110 -0.098 -5.607) 6.412 8.321 ( -6.716 -4.175 -1.815) 8.113 8.450 ( -9.715 -3.163 2.111) 10.433 8.941 ( -5.074 -4.702 2.093) 7.228 10.234 ( 0.676 3.106 -7.181) 7.853 10.840 ( 7.885 -2.274 1.232) 8.298 11.459 ( -8.793 4.336 7.487) 12.336 12.063 ( 2.114 -3.285 5.946) 7.115 12.163 ( 4.800 3.885 -0.353) 6.185 12.811 ( -4.189 -1.560 9.826) 10.795 14.512 ( -1.484 0.057 -10.543) 10.647 15.166 ( -3.703 -6.058 -8.440) 11.029 22.437 ( -0.227 -1.786 -1.220) 2.175 22.852 ( -5.063 -11.123 -2.792) 12.536 23.241 ( 5.555 6.821 9.450) 12.911 23.529 ( 5.284 14.003 4.469) 15.620 24.469 ( 0.710 5.154 4.303) 6.751 25.160 ( -2.066 0.979 1.121) 2.546 25.285 ( -1.213 -0.958 1.420) 2.099 26.384 ( -2.876 -11.086 -7.049) 13.449 ======================= Grid point 40 (24/90) ======================= q-point: (-0.33 -0.04 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( 7.025 26.010 -11.905) 29.455 3.273 ( -2.530 13.143 9.451) 16.385 3.445 ( -6.225 -1.346 -9.484) 11.424 3.637 ( 1.182 9.255 4.967) 10.570 3.906 ( -13.639 -1.755 -0.590) 13.764 4.067 ( -4.931 -0.254 8.845) 10.129 4.256 ( 4.636 4.857 4.991) 8.366 4.611 ( 0.687 -4.796 -5.032) 6.985 4.823 ( 7.883 0.919 -13.254) 15.449 5.124 ( 4.243 0.821 -20.968) 21.409 5.400 ( -2.666 -5.971 -2.496) 7.000 5.691 ( 3.581 -5.023 -2.922) 6.826 6.692 ( 2.549 4.939 9.971) 11.416 6.831 ( -4.102 -0.561 9.697) 10.544 7.126 ( -3.089 5.199 0.471) 6.066 7.579 ( -0.456 1.830 1.549) 2.441 7.743 ( 9.237 -3.896 -6.728) 12.074 8.025 ( -4.572 -12.802 -0.494) 13.602 8.381 ( 1.053 3.679 -4.153) 5.647 8.731 ( -2.451 -6.806 -2.816) 7.763 10.339 ( -0.515 5.927 -3.422) 6.864 10.758 ( -4.815 -3.247 -1.629) 6.032 11.501 ( 0.080 4.331 5.081) 6.677 12.024 ( 3.118 -4.934 6.397) 8.659 12.340 ( 0.224 6.563 4.325) 7.864 12.692 ( -1.380 -3.528 5.651) 6.804 14.582 ( 3.539 2.803 -7.636) 8.871 14.943 ( -1.349 -8.811 -10.905) 14.085 22.422 ( 1.087 -0.118 -0.298) 1.133 22.586 ( -2.244 -6.572 -3.076) 7.595 23.418 ( -3.325 8.014 7.677) 11.585 23.823 ( 2.756 4.888 9.450) 10.990 24.639 ( -6.251 14.783 -1.111) 16.089 25.148 ( -0.770 0.881 0.288) 1.205 25.211 ( -2.152 -2.289 -0.251) 3.152 26.135 ( 8.776 -16.971 -4.304) 19.585 ======================= Grid point 43 (25/90) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 0.000 -4.017 -26.182) 26.489 1.544 ( 0.000 -31.605 -22.339) 38.703 2.893 ( 0.000 -11.134 -56.808) 57.889 2.926 ( 0.000 -4.945 -8.692) 10.000 3.280 ( 0.000 -8.353 1.332) 8.459 3.342 ( 0.000 -13.599 0.127) 13.600 4.135 ( -0.000 3.471 5.284) 6.322 4.173 ( -0.000 0.263 11.758) 11.761 4.497 ( 0.000 -6.486 -12.529) 14.109 5.585 ( -0.000 4.623 0.394) 4.640 5.623 ( 0.000 0.205 -4.489) 4.494 5.742 ( 0.000 1.136 -4.244) 4.393 6.572 ( 0.000 -4.055 -4.541) 6.088 6.695 ( -0.000 -1.225 17.640) 17.682 7.250 ( -0.000 5.771 -3.910) 6.971 7.340 ( 0.000 -2.288 -4.821) 5.336 8.212 ( -0.000 16.191 10.624) 19.365 8.717 ( -0.000 7.509 -1.853) 7.734 8.766 ( -0.000 2.653 -1.700) 3.151 9.406 ( -0.000 5.769 8.129) 9.968 9.958 ( 0.000 -0.919 -11.129) 11.167 10.223 ( 0.000 -21.799 1.896) 21.881 11.709 ( 0.000 -4.280 1.950) 4.703 12.146 ( -0.000 5.312 6.733) 8.576 12.205 ( -0.000 -0.963 7.950) 8.008 13.272 ( -0.000 2.012 19.618) 19.721 14.738 ( -0.000 23.827 -14.529) 27.908 15.140 ( 0.000 2.450 -15.556) 15.747 22.447 ( 0.000 0.369 -1.951) 1.985 22.743 ( 0.000 -23.504 9.997) 25.542 23.194 ( -0.000 2.308 0.760) 2.430 23.227 ( -0.000 -0.533 1.103) 1.225 24.537 ( -0.000 -0.921 9.978) 10.020 25.273 ( -0.000 1.697 -0.582) 1.794 25.328 ( -0.000 -1.988 5.845) 6.174 26.676 ( -0.000 13.007 -10.904) 16.973 ======================= Grid point 45 (26/90) ======================= q-point: (-0.20 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 7.191 29.802 -18.648) 35.883 2.251 ( 27.986 8.104 -19.737) 35.191 3.119 ( 10.674 5.861 -4.427) 12.957 3.350 ( 21.008 8.221 -33.900) 40.720 3.586 ( 13.001 7.449 1.879) 15.101 3.753 ( 13.186 7.656 -4.745) 15.969 3.949 ( -1.380 -7.429 -1.067) 7.631 4.263 ( 0.614 4.758 12.191) 13.101 4.641 ( 4.093 1.739 -10.933) 11.803 5.310 ( -12.390 -7.978 2.392) 14.930 5.627 ( -2.627 -0.975 1.020) 2.982 5.691 ( -2.260 -1.659 -4.083) 4.953 6.714 ( 6.090 2.879 -0.973) 6.806 6.748 ( 2.399 1.896 14.099) 14.426 7.176 ( -3.634 3.315 -4.506) 6.671 7.356 ( 4.957 -4.600 -6.609) 9.456 7.838 ( -12.320 -4.511 -2.368) 13.332 8.483 ( -11.708 -3.054 -2.335) 12.323 8.613 ( -5.305 -6.404 -1.346) 8.424 9.193 ( -9.370 -5.162 6.305) 12.417 10.036 ( 1.766 4.803 -9.343) 10.653 10.692 ( 15.246 3.036 10.196) 18.591 11.829 ( -3.651 3.874 9.919) 11.258 12.028 ( -0.609 2.183 -1.936) 2.981 12.180 ( 1.551 -5.092 6.782) 8.622 13.187 ( -4.434 -2.065 18.348) 18.989 14.282 ( -8.733 -4.277 -22.884) 24.865 15.017 ( -4.830 -4.637 -15.930) 17.280 22.415 ( -0.547 -1.583 -1.675) 2.369 22.928 ( -6.265 -8.761 -1.257) 10.843 23.325 ( 10.893 10.892 16.156) 22.323 23.476 ( 10.742 10.307 6.978) 16.441 24.580 ( 1.191 2.336 8.880) 9.259 25.244 ( -3.295 2.136 -0.355) 3.942 25.346 ( 0.292 -1.106 4.457) 4.601 26.291 ( -10.247 -11.525 -15.948) 22.185 ======================= Grid point 46 (27/90) ======================= q-point: (-0.20 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 11.187 25.653 -11.916) 30.417 2.969 ( 14.657 19.712 -15.739) 29.174 3.519 ( 0.433 5.624 1.618) 5.868 3.648 ( 4.825 -1.012 -0.492) 4.955 3.898 ( 10.047 4.583 -5.794) 12.470 4.071 ( 18.075 9.131 -4.608) 20.768 4.164 ( 4.858 3.033 -13.802) 14.943 4.407 ( 5.222 6.205 11.460) 14.039 4.679 ( -2.155 -1.909 -12.485) 12.813 4.817 ( -15.682 -9.207 1.700) 18.264 5.447 ( -5.445 -6.867 -0.600) 8.784 5.578 ( -1.462 -5.845 -4.856) 7.738 6.850 ( 2.670 3.753 10.572) 11.532 6.924 ( 5.089 4.593 1.955) 7.128 7.205 ( -1.702 2.830 -3.440) 4.769 7.370 ( 5.087 -4.341 -6.106) 9.056 7.616 ( -2.563 -0.784 -6.066) 6.632 8.134 ( -9.549 -10.206 -1.964) 14.114 8.393 ( -4.444 -1.419 -1.409) 4.874 8.852 ( -9.815 -8.352 2.338) 13.097 10.225 ( 2.925 9.143 -5.555) 11.091 10.833 ( -0.720 -4.649 5.073) 6.918 11.705 ( -7.144 4.196 5.405) 9.892 12.076 ( 2.792 -8.637 5.148) 10.435 12.315 ( 9.692 9.349 5.342) 14.488 13.006 ( -6.569 -4.937 15.786) 17.797 14.243 ( 3.943 2.776 -17.388) 18.045 14.773 ( -6.504 -7.639 -15.813) 18.727 22.388 ( 0.502 -0.359 -0.953) 1.135 22.635 ( -5.425 -7.139 -0.764) 8.999 23.651 ( -1.086 12.933 10.194) 16.503 23.901 ( 12.135 4.406 14.054) 19.083 24.697 ( 0.338 8.299 3.364) 8.962 25.226 ( -5.086 4.184 -0.518) 6.606 25.282 ( -2.989 -2.537 1.778) 4.306 25.873 ( 0.213 -18.055 -12.808) 22.138 ======================= Grid point 47 (28/90) ======================= q-point: (-0.20 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( -1.723 1.723 -10.368) 10.651 3.098 ( -1.695 1.695 -7.577) 7.947 3.652 ( -8.164 8.164 -6.999) 13.502 3.712 ( -5.742 5.742 -0.619) 8.144 4.141 ( -4.718 4.718 5.740) 8.802 4.159 ( 0.597 -0.597 5.375) 5.441 4.396 ( -0.352 0.352 -9.110) 9.123 4.470 ( 0.337 -0.337 10.505) 10.516 4.560 ( 3.565 -3.565 -24.731) 25.239 4.621 ( 7.402 -7.402 1.426) 10.564 5.286 ( -2.285 2.285 -5.056) 6.000 5.464 ( 5.702 -5.702 -7.022) 10.693 6.979 ( -1.319 1.319 6.475) 6.738 6.984 ( -1.226 1.226 5.815) 6.068 7.194 ( -3.668 3.668 -2.430) 5.728 7.426 ( 7.483 -7.483 -9.566) 14.265 7.656 ( -2.254 2.254 -0.331) 3.204 7.804 ( 4.783 -4.783 -2.933) 7.373 8.431 ( -4.221 4.221 -0.250) 5.974 8.563 ( 2.095 -2.095 -2.174) 3.675 10.447 ( -6.170 6.170 -0.225) 8.729 10.646 ( 1.655 -1.655 -2.571) 3.476 11.715 ( -4.163 4.163 6.638) 8.873 11.995 ( 7.440 -7.440 3.216) 11.002 12.638 ( -3.790 3.790 11.958) 13.104 12.769 ( 2.589 -2.589 11.380) 11.954 14.439 ( -0.826 0.826 -13.537) 13.587 14.507 ( 2.450 -2.450 -17.202) 17.548 22.435 ( -0.006 0.006 0.149) 0.149 22.456 ( 0.969 -0.969 -1.221) 1.835 23.776 ( -8.104 8.104 11.863) 16.494 24.075 ( 4.858 -4.858 14.870) 16.380 24.865 ( -12.691 12.691 -6.779) 19.186 25.137 ( 1.780 -1.780 -0.640) 2.598 25.234 ( -3.569 3.569 2.090) 5.463 25.673 ( 14.846 -14.846 -7.460) 22.282 ======================= Grid point 51 (29/90) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 0.000 -0.000 -29.115) 29.115 0.588 ( 0.000 -0.000 -29.115) 29.115 1.432 ( 0.000 -0.000 -70.819) 70.819 2.664 ( 0.000 -0.000 -7.298) 7.298 3.236 ( -0.000 0.000 0.940) 0.940 3.236 ( -0.000 0.000 0.940) 0.940 4.077 ( 0.000 -0.000 -13.840) 13.840 4.469 ( -0.000 0.000 16.053) 16.053 4.469 ( -0.000 0.000 16.053) 16.053 5.477 ( 0.000 -0.000 -9.880) 9.880 5.477 ( 0.000 -0.000 -9.880) 9.880 5.681 ( 0.000 -0.000 -2.647) 2.647 6.452 ( 0.000 -0.000 -2.690) 2.690 6.995 ( -0.000 0.000 11.537) 11.537 7.248 ( 0.000 -0.000 -2.594) 2.594 7.248 ( 0.000 -0.000 -2.594) 2.594 8.754 ( 0.000 -0.000 -1.708) 1.708 8.754 ( 0.000 -0.000 -1.708) 1.708 8.820 ( -0.000 0.000 14.012) 14.012 9.595 ( -0.000 0.000 4.387) 4.387 9.762 ( 0.000 -0.000 -6.708) 6.708 9.762 ( 0.000 -0.000 -6.708) 6.708 11.672 ( -0.000 0.000 0.083) 0.083 12.330 ( -0.000 0.000 5.045) 5.045 12.330 ( -0.000 0.000 5.045) 5.045 13.746 ( -0.000 0.000 25.162) 25.162 14.777 ( 0.000 -0.000 -23.034) 23.034 15.033 ( 0.000 -0.000 -0.839) 0.839 22.413 ( 0.000 -0.000 -1.552) 1.552 22.413 ( 0.000 -0.000 -1.552) 1.552 23.244 ( -0.000 0.000 1.019) 1.019 23.244 ( -0.000 0.000 1.019) 1.019 24.737 ( -0.000 0.000 10.153) 10.153 25.216 ( 0.000 -0.000 -4.767) 4.767 25.452 ( -0.000 0.000 6.427) 6.427 26.710 ( 0.000 -0.000 -5.474) 5.474 ======================= Grid point 52 (30/90) ======================= q-point: (-0.06 -0.06 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 19.487 19.487 -16.258) 31.997 1.306 ( 25.363 25.363 -14.005) 38.506 1.907 ( 20.064 20.064 -50.253) 57.710 2.872 ( 9.616 9.616 -5.016) 14.495 3.419 ( 8.652 8.652 1.475) 12.324 3.439 ( 9.423 9.423 -0.293) 13.329 3.964 ( -5.068 -5.068 -9.441) 11.853 4.540 ( 2.646 2.646 10.354) 11.010 4.553 ( 2.065 2.065 15.257) 15.534 5.377 ( -4.986 -4.986 -8.476) 11.026 5.661 ( -1.174 -1.174 -2.481) 2.985 5.772 ( 4.295 4.295 15.347) 16.505 6.560 ( 5.409 5.409 -0.961) 7.710 6.990 ( -0.129 -0.129 10.269) 10.270 7.184 ( -2.280 -2.280 -3.803) 4.986 7.200 ( -2.096 -2.096 -3.319) 4.450 7.844 ( -15.842 -15.842 -30.623) 37.944 8.640 ( -5.589 -5.589 -1.740) 8.093 8.660 ( -4.584 -4.584 -1.784) 6.724 9.469 ( -6.012 -6.012 4.260) 9.510 9.825 ( 3.123 3.123 -6.228) 7.635 10.747 ( 16.648 16.648 32.385) 40.039 11.806 ( 6.957 6.957 1.693) 9.983 12.214 ( -7.692 -7.692 -0.658) 10.899 12.289 ( -2.000 -2.000 4.845) 5.610 13.693 ( -2.657 -2.657 24.484) 24.771 13.898 ( -16.387 -16.387 -46.136) 51.629 14.713 ( -3.119 -3.119 -22.667) 23.092 22.396 ( -0.742 -0.742 -1.338) 1.700 23.057 ( -6.414 -6.414 1.417) 9.181 23.358 ( 5.553 5.553 0.729) 7.887 23.539 ( 22.408 22.408 41.119) 51.913 24.756 ( 0.885 0.885 9.888) 9.967 25.217 ( 0.104 0.104 -4.561) 4.564 25.460 ( -0.381 -0.381 5.145) 5.173 26.129 ( -15.450 -15.450 -29.120) 36.406 ======================= Grid point 53 (31/90) ======================= q-point: (-0.06 -0.06 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 19.047 19.047 -11.022) 29.104 2.340 ( 24.545 24.545 -9.112) 35.888 2.816 ( 23.233 23.233 -27.478) 42.832 3.371 ( 14.259 14.259 -2.175) 20.282 3.688 ( -7.620 -7.620 -5.631) 12.159 3.888 ( 12.988 12.988 2.878) 18.592 3.891 ( 10.654 10.654 -1.628) 15.154 4.601 ( -0.647 -0.647 2.870) 3.013 4.610 ( 1.113 1.113 12.114) 12.215 5.068 ( -10.309 -10.309 -4.553) 15.274 5.564 ( -3.904 -3.904 -2.626) 6.113 5.668 ( -7.912 -7.912 8.781) 14.223 6.831 ( 6.800 6.800 2.993) 10.071 6.997 ( 0.578 0.578 6.924) 6.972 7.122 ( -1.074 -1.074 -4.579) 4.824 7.164 ( 1.772 1.772 -6.927) 7.366 7.487 ( -4.176 -4.176 -17.049) 18.043 8.316 ( -10.139 -10.139 -1.707) 14.440 8.448 ( -4.855 -4.855 -1.509) 7.029 9.133 ( -10.187 -10.187 3.190) 14.756 10.020 ( 6.568 6.568 -4.541) 10.339 11.063 ( -0.062 -0.062 18.746) 18.746 11.822 ( -6.656 -6.656 -10.817) 14.339 12.172 ( -3.735 -3.735 4.236) 6.771 12.229 ( 12.241 12.241 8.887) 19.460 13.523 ( -5.887 -5.887 22.240) 23.747 13.770 ( 3.936 3.936 -21.319) 22.034 14.532 ( -5.710 -5.710 -21.252) 22.734 22.369 ( -0.345 -0.345 -0.794) 0.932 22.758 ( -7.224 -7.224 0.106) 10.218 23.671 ( 9.486 9.486 0.913) 13.447 24.123 ( 8.573 8.573 30.631) 32.943 24.804 ( 1.469 1.469 8.201) 8.460 25.233 ( 0.793 0.793 -3.878) 4.037 25.368 ( -4.816 -4.816 -4.365) 8.090 25.640 ( -8.959 -8.959 -17.243) 21.398 ======================= Grid point 54 (32/90) ======================= q-point: (-0.06 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( 15.187 15.187 -10.094) 23.731 3.046 ( 0.504 0.504 -11.490) 11.512 3.493 ( 7.314 7.314 -0.420) 10.352 3.703 ( 19.872 19.872 -13.499) 31.177 3.900 ( 3.034 3.034 -1.325) 4.490 4.056 ( 3.991 3.991 -0.166) 5.646 4.307 ( -3.688 -3.688 -3.930) 6.530 4.495 ( -3.262 -3.262 3.477) 5.776 4.607 ( -3.764 -3.764 2.396) 5.838 4.759 ( 4.657 4.657 11.823) 13.534 5.276 ( -8.391 -8.391 -3.008) 12.241 5.338 ( -6.861 -6.861 -4.968) 10.901 7.035 ( 1.156 1.156 2.634) 3.100 7.037 ( 2.414 2.414 0.492) 3.448 7.146 ( 1.961 1.961 -4.623) 5.390 7.211 ( -0.599 -0.599 -4.820) 4.894 7.507 ( 5.497 5.497 -5.931) 9.778 7.868 ( -11.168 -11.168 -1.958) 15.915 8.388 ( 3.279 3.279 -0.588) 4.675 8.696 ( -10.509 -10.509 1.239) 14.913 10.354 ( 9.861 9.861 -1.951) 14.082 10.788 ( -10.783 -10.783 3.312) 15.605 11.803 ( 3.822 3.822 -0.643) 5.444 11.994 ( -4.902 -4.902 2.994) 7.551 12.748 ( 12.661 12.661 12.952) 22.099 13.208 ( -9.736 -9.736 18.035) 22.690 13.998 ( 6.540 6.540 -16.183) 18.640 14.272 ( -6.839 -6.839 -18.385) 20.774 22.390 ( 1.621 1.621 -0.221) 2.303 22.514 ( -4.607 -4.607 0.067) 6.516 24.069 ( 9.107 9.107 6.300) 14.337 24.288 ( -0.655 -0.655 20.988) 21.008 24.882 ( 2.743 2.743 1.104) 4.032 25.081 ( -7.379 -7.379 -12.755) 16.480 25.289 ( 2.080 2.080 -2.731) 4.013 25.405 ( -3.742 -3.742 -2.774) 5.975 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( -0.000 15.778 0.000) 15.778 0.669 ( -0.000 32.634 0.000) 32.634 1.187 ( -0.000 57.462 0.000) 57.462 2.709 ( -0.000 11.160 0.000) 11.160 3.311 ( -0.000 6.573 0.000) 6.573 3.370 ( -0.000 11.992 0.000) 11.992 3.899 ( 0.000 -3.117 -0.000) 3.117 4.685 ( -0.000 0.137 0.000) 0.137 4.699 ( -0.000 2.274 0.000) 2.274 5.316 ( 0.000 -1.648 -0.000) 1.648 5.646 ( 0.000 -0.847 -0.000) 0.847 6.365 ( 0.000 -9.489 -0.000) 9.489 6.478 ( -0.000 5.215 0.000) 5.215 7.016 ( 0.000 -1.662 -0.000) 1.662 7.109 ( 0.000 -0.427 -0.000) 0.427 7.192 ( 0.000 -2.291 -0.000) 2.291 7.228 ( -0.000 0.634 0.000) 0.634 8.656 ( 0.000 -7.986 -0.000) 7.986 8.711 ( 0.000 -2.433 -0.000) 2.433 9.575 ( 0.000 -6.223 -0.000) 6.223 9.707 ( -0.000 1.269 0.000) 1.269 11.430 ( -0.000 4.019 0.000) 4.019 11.778 ( -0.000 9.647 0.000) 9.647 12.124 ( 0.000 -20.048 -0.000) 20.048 12.391 ( -0.000 0.962 0.000) 0.962 13.037 ( -0.000 12.628 0.000) 12.628 14.179 ( 0.000 -3.889 -0.000) 3.889 14.309 ( 0.000 -1.546 -0.000) 1.546 22.393 ( 0.000 -0.378 -0.000) 0.378 23.195 ( 0.000 -5.476 -0.000) 5.476 23.262 ( -0.000 0.724 0.000) 0.724 24.269 ( -0.000 9.422 0.000) 9.422 24.811 ( 0.000 -5.524 -0.000) 5.524 25.145 ( -0.000 0.062 0.000) 0.062 25.478 ( 0.000 -3.216 -0.000) 3.216 25.697 ( -0.000 1.217 0.000) 1.217 ======================= Grid point 59 (34/90) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 49.839 7.732 0.000) 50.435 1.452 ( 13.220 26.597 0.000) 29.701 2.324 ( 3.249 50.354 0.000) 50.459 3.101 ( 9.349 16.151 0.000) 18.662 3.614 ( 10.559 11.176 0.000) 15.376 3.750 ( 5.411 18.396 0.000) 19.175 3.750 ( -5.450 -5.623 -0.000) 7.831 4.647 ( 1.446 -7.044 -0.000) 7.191 4.772 ( -0.609 4.659 0.000) 4.698 5.168 ( -8.343 -4.116 -0.000) 9.303 5.597 ( -1.864 -2.702 -0.000) 3.282 6.005 ( -7.177 -14.068 -0.000) 15.793 6.764 ( 9.667 6.717 0.000) 11.771 6.984 ( 0.827 -0.990 -0.000) 1.290 7.083 ( -0.891 -0.644 -0.000) 1.099 7.128 ( -3.006 -0.526 -0.000) 3.052 7.244 ( 0.081 1.442 0.000) 1.445 8.416 ( -2.598 -12.397 -0.000) 12.666 8.566 ( -6.716 -4.326 -0.000) 7.989 9.334 ( -5.806 -11.340 -0.000) 12.740 9.823 ( 6.911 2.868 0.000) 7.482 11.539 ( -1.354 8.974 0.000) 9.075 11.611 ( -6.091 -22.104 -0.000) 22.928 12.115 ( 8.524 13.799 0.000) 16.220 12.334 ( -6.747 1.024 0.000) 6.825 13.359 ( 7.170 9.123 0.000) 11.603 14.019 ( -4.647 -7.348 -0.000) 8.694 14.238 ( -2.218 -3.085 -0.000) 3.800 22.372 ( -0.769 -0.449 -0.000) 0.891 22.922 ( -8.604 -7.318 -0.000) 11.296 23.451 ( 11.781 2.921 0.000) 12.138 24.536 ( 1.780 12.772 0.000) 12.895 24.750 ( 9.280 -12.559 -0.000) 15.616 25.154 ( 0.648 0.472 0.000) 0.802 25.345 ( -9.171 -0.147 0.000) 9.172 25.622 ( -5.727 -0.934 -0.000) 5.803 ======================= Grid point 60 (35/90) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( 13.546 20.366 0.000) 24.460 2.450 ( 43.090 6.443 0.000) 43.569 3.217 ( 2.235 17.641 0.000) 17.782 3.563 ( -4.762 12.633 0.000) 13.501 3.668 ( 13.079 15.716 0.000) 20.446 4.009 ( 5.030 0.389 0.000) 5.045 4.215 ( 7.683 8.239 0.000) 11.265 4.492 ( 5.515 -4.662 -0.000) 7.222 4.819 ( -13.002 -8.977 -0.000) 15.800 4.846 ( -3.113 8.492 0.000) 9.044 5.433 ( -6.213 -6.323 -0.000) 8.865 5.513 ( -10.650 -16.170 -0.000) 19.362 7.026 ( 1.107 1.629 0.000) 1.970 7.045 ( 2.605 0.968 0.000) 2.779 7.086 ( 2.950 4.300 0.000) 5.214 7.091 ( -1.763 2.890 0.000) 3.386 7.334 ( 3.365 5.771 0.000) 6.680 8.065 ( -8.603 -11.272 -0.000) 14.180 8.363 ( -2.348 -2.506 -0.000) 3.434 8.917 ( -9.111 -13.674 -0.000) 16.431 10.097 ( 12.155 5.046 0.000) 13.161 11.037 ( -7.513 -20.326 -0.000) 21.670 11.733 ( 0.059 11.072 0.000) 11.072 12.179 ( -9.340 0.017 0.000) 9.340 12.631 ( 13.172 14.487 0.000) 19.580 13.610 ( 2.432 -4.917 -0.000) 5.485 13.739 ( -4.751 0.007 0.000) 4.751 14.102 ( -3.698 -4.359 -0.000) 5.717 22.366 ( 0.511 0.667 0.000) 0.840 22.628 ( -6.520 -5.864 -0.000) 8.769 23.817 ( 17.205 3.581 0.000) 17.574 24.603 ( 8.069 -20.635 -0.000) 22.157 24.803 ( -1.329 12.653 0.000) 12.722 25.149 ( -15.149 6.360 0.000) 16.430 25.202 ( 2.132 1.725 0.000) 2.743 25.467 ( -4.807 -3.325 -0.000) 5.845 ======================= Grid point 61 (36/90) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( -11.593 -9.303 -0.000) 14.864 2.787 ( 9.303 11.593 0.000) 14.864 3.533 ( -2.325 -31.556 -0.000) 31.641 3.533 ( 31.556 2.325 0.000) 31.641 4.104 ( -20.064 -3.192 -0.000) 20.316 4.104 ( 3.192 20.064 0.000) 20.316 4.300 ( -14.803 -13.457 -0.000) 20.006 4.300 ( 13.457 14.803 0.000) 20.006 4.927 ( -14.719 -14.428 -0.000) 20.611 4.927 ( 14.428 14.719 0.000) 20.611 5.116 ( -10.220 -5.676 -0.000) 11.690 5.116 ( 5.676 10.220 0.000) 11.690 7.051 ( 0.198 -0.452 -0.000) 0.494 7.051 ( 0.452 -0.198 -0.000) 0.494 7.153 ( -1.826 0.754 0.000) 1.975 7.153 ( -0.754 1.826 0.000) 1.975 7.643 ( -11.730 -7.933 -0.000) 14.161 7.643 ( 7.933 11.730 0.000) 14.161 8.490 ( -6.309 -9.922 -0.000) 11.758 8.490 ( 9.922 6.309 0.000) 11.758 10.512 ( -6.427 -16.392 -0.000) 17.607 10.512 ( 16.392 6.427 0.000) 17.607 11.967 ( -9.705 0.592 0.000) 9.723 11.967 ( -0.592 9.705 0.000) 9.723 13.188 ( -11.663 -13.582 -0.000) 17.903 13.188 ( 13.582 11.663 0.000) 17.903 13.916 ( -5.072 -4.909 -0.000) 7.058 13.916 ( 4.909 5.072 0.000) 7.058 22.438 ( -3.260 -3.084 -0.000) 4.488 22.438 ( 3.084 3.260 0.000) 4.488 24.251 ( 2.921 -18.498 -0.000) 18.727 24.251 ( 18.498 -2.921 -0.000) 18.727 24.992 ( -10.708 8.110 0.000) 13.432 24.992 ( -8.110 10.708 0.000) 13.432 25.312 ( -1.939 -2.075 -0.000) 2.840 25.312 ( 2.075 1.939 0.000) 2.840 ======================= Grid point 66 (37/90) ======================= q-point: ( 0.21 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -0.000 11.088 19.582) 22.503 1.671 ( -0.000 24.831 27.636) 37.153 2.544 ( -0.000 44.737 26.188) 51.839 3.026 ( -0.000 14.336 2.165) 14.499 3.500 ( -0.000 12.393 -0.219) 12.395 3.680 ( -0.000 17.556 -0.908) 17.579 3.927 ( -0.000 -5.090 9.658) 10.918 4.514 ( 0.000 2.778 -18.752) 18.957 4.590 ( 0.000 -2.304 -3.589) 4.265 5.454 ( -0.000 -0.719 11.464) 11.486 5.641 ( 0.000 -2.179 2.410) 3.249 5.678 ( 0.000 -7.062 -21.620) 22.744 6.645 ( -0.000 8.826 1.426) 8.940 6.978 ( 0.000 -0.730 -8.086) 8.119 7.066 ( 0.000 -3.312 2.529) 4.167 7.293 ( -0.000 2.365 4.425) 5.017 7.610 ( -0.000 -14.961 26.413) 30.356 8.462 ( 0.000 -12.504 2.050) 12.671 8.655 ( 0.000 -4.819 1.428) 5.026 9.353 ( 0.000 -11.120 -3.909) 11.787 9.809 ( -0.000 1.987 6.374) 6.677 11.029 ( 0.000 15.064 -26.631) 30.597 11.924 ( -0.000 7.213 1.885) 7.455 11.960 ( 0.000 -12.474 -1.490) 12.563 12.366 ( 0.000 1.604 -5.038) 5.288 13.598 ( 0.000 -7.759 -9.974) 12.636 13.783 ( -0.000 -3.050 20.358) 20.585 14.671 ( -0.000 -5.015 22.968) 23.509 22.398 ( -0.000 -0.699 1.523) 1.676 23.048 ( 0.000 -7.222 -0.371) 7.231 23.272 ( -0.000 1.425 -1.181) 1.851 23.854 ( 0.000 20.973 -36.081) 41.733 24.733 ( 0.000 -0.878 -6.464) 6.523 25.166 ( 0.000 -3.109 3.946) 5.023 25.444 ( 0.000 -2.213 -3.090) 3.801 26.028 ( -0.000 -8.141 23.634) 24.997 ======================= Grid point 67 (38/90) ======================= q-point: ( 0.21 -0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 38.593 9.780 8.300) 40.669 2.242 ( 9.612 20.162 22.358) 31.603 3.363 ( 2.885 22.837 7.470) 24.200 3.448 ( 7.802 23.302 9.614) 26.387 3.712 ( -5.364 -2.915 3.435) 7.005 3.862 ( 6.323 12.994 -0.714) 14.469 4.103 ( 2.550 12.226 -0.911) 12.522 4.437 ( 2.476 -10.445 4.888) 11.795 4.622 ( 2.077 4.150 -17.270) 17.882 5.166 ( -14.467 -8.387 -2.632) 16.929 5.533 ( -1.456 -7.787 -0.580) 7.943 5.586 ( -0.634 -4.742 1.018) 4.891 6.879 ( 3.375 8.554 -2.348) 9.490 6.984 ( 1.002 0.207 -6.122) 6.207 7.084 ( 1.799 2.512 3.095) 4.374 7.293 ( -4.253 2.821 9.207) 10.527 7.428 ( 1.076 -2.361 12.644) 12.907 8.190 ( -2.033 -11.221 2.598) 11.696 8.471 ( -5.683 -6.434 0.577) 8.604 9.042 ( -5.067 -13.833 -2.156) 14.889 9.932 ( 7.520 2.478 5.035) 9.383 11.048 ( -2.768 -11.876 -7.629) 14.384 11.756 ( -0.869 2.569 -2.361) 3.596 12.261 ( 4.461 10.668 -7.787) 13.941 12.344 ( -3.403 4.390 -5.049) 7.507 13.440 ( -1.481 -8.127 -17.496) 19.349 13.825 ( 1.272 5.557 16.385) 17.349 14.511 ( -3.962 -6.525 21.934) 23.224 22.376 ( -0.466 -0.338 1.162) 1.297 22.777 ( -7.733 -7.143 0.425) 10.536 23.472 ( 13.496 0.945 -1.935) 13.666 24.167 ( 6.285 1.702 -21.743) 22.697 24.759 ( 0.073 3.544 -8.065) 8.810 25.128 ( 1.650 -2.086 1.526) 3.067 25.368 ( -1.740 -3.279 -1.619) 4.050 25.849 ( -10.309 1.552 18.305) 21.065 ======================= Grid point 68 (39/90) ======================= q-point: ( 0.21 -0.08 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 30.804 11.011 2.485) 32.807 2.816 ( 16.154 8.114 16.257) 24.312 3.281 ( -6.074 -11.463 7.119) 14.798 3.694 ( -4.181 -25.354 7.722) 26.831 3.960 ( 15.713 11.970 -2.639) 19.928 4.108 ( 2.305 17.771 5.699) 18.804 4.296 ( 2.322 6.075 0.410) 6.516 4.541 ( -9.215 -4.894 -4.554) 11.385 4.708 ( -0.780 7.670 0.156) 7.711 4.790 ( -0.208 1.919 -16.889) 16.999 5.266 ( -7.643 -7.197 3.872) 11.189 5.442 ( -7.296 0.452 8.769) 11.417 7.010 ( 1.836 0.361 -3.357) 3.843 7.031 ( 0.535 0.808 -1.871) 2.107 7.139 ( 0.712 -0.179 0.929) 1.184 7.335 ( -3.662 7.303 9.860) 12.805 7.545 ( 4.135 7.792 2.846) 9.269 7.921 ( -9.787 -5.196 4.016) 11.786 8.320 ( 4.473 -2.030 -1.016) 5.016 8.640 ( -6.610 -11.970 1.203) 13.727 10.202 ( 13.452 2.506 2.086) 13.842 10.642 ( -3.178 -17.580 2.451) 18.032 11.884 ( -2.301 9.067 -9.328) 13.211 12.200 ( -9.315 3.634 -0.906) 10.040 12.721 ( 11.373 8.847 -14.013) 20.099 13.181 ( -6.379 -8.824 -15.934) 19.299 14.020 ( 4.813 6.788 16.631) 18.597 14.270 ( -6.142 -6.533 19.347) 21.324 22.394 ( 1.614 1.606 0.584) 2.351 22.523 ( -4.936 -4.712 0.361) 6.834 23.762 ( 14.532 -3.057 -6.977) 16.408 24.183 ( 8.840 -12.790 -1.771) 15.648 24.844 ( -4.347 7.508 -16.309) 18.473 25.154 ( 1.486 1.462 -0.409) 2.124 25.259 ( -2.209 -3.041 -1.406) 4.013 25.710 ( -11.922 7.920 16.718) 22.008 ======================= Grid point 73 (40/90) ======================= q-point: ( 0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -0.000 8.404 20.411) 22.074 2.646 ( -0.000 19.453 24.666) 31.413 3.197 ( -0.000 6.162 -8.605) 10.583 3.766 ( -0.000 5.527 5.470) 7.776 3.791 ( -0.000 14.164 0.635) 14.178 3.914 ( -0.000 20.649 15.608) 25.884 4.109 ( -0.000 6.942 8.964) 11.338 4.239 ( 0.000 4.740 -13.984) 14.765 4.632 ( -0.000 -3.976 16.020) 16.506 5.097 ( 0.000 -15.551 -12.954) 20.239 5.596 ( 0.000 -2.447 4.161) 4.827 5.679 ( -0.000 0.317 4.813) 4.824 6.765 ( 0.000 1.822 -13.292) 13.417 6.829 ( -0.000 6.875 -0.216) 6.878 7.118 ( -0.000 0.736 1.755) 1.903 7.534 ( -0.000 7.464 9.618) 12.175 7.615 ( 0.000 -10.380 3.997) 11.123 8.275 ( 0.000 -10.267 3.958) 11.004 8.539 ( 0.000 -8.903 -0.631) 8.926 9.040 ( 0.000 -10.333 -2.847) 10.718 10.012 ( -0.000 1.575 9.670) 9.798 10.929 ( -0.000 3.628 -5.718) 6.772 11.606 ( 0.000 -6.933 -10.585) 12.653 12.112 ( -0.000 8.760 -0.857) 8.801 12.263 ( 0.000 1.589 -8.287) 8.438 13.097 ( 0.000 -6.174 -16.746) 17.848 14.213 ( -0.000 -0.169 19.296) 19.297 14.964 ( -0.000 -5.798 17.714) 18.639 22.420 ( -0.000 -0.856 2.172) 2.335 22.918 ( 0.000 -8.226 3.068) 8.780 23.273 ( -0.000 1.764 -1.974) 2.647 23.633 ( 0.000 11.945 -21.884) 24.932 24.569 ( 0.000 0.690 -9.018) 9.045 25.149 ( 0.000 -3.014 1.235) 3.257 25.334 ( 0.000 -2.334 -2.494) 3.415 26.295 ( -0.000 -1.700 13.801) 13.906 ======================= Grid point 74 (41/90) ======================= q-point: ( 0.34 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 30.952 7.590 13.736) 34.703 3.014 ( 4.348 11.819 20.329) 23.914 3.385 ( 5.239 -1.948 -9.197) 10.762 3.579 ( 2.126 -12.543 -1.158) 12.775 3.948 ( -3.209 -11.768 0.786) 12.223 4.121 ( 3.661 7.247 -3.084) 8.685 4.375 ( 2.054 8.278 -4.018) 9.428 4.447 ( 2.538 14.520 9.939) 17.778 4.655 ( 0.388 1.644 13.104) 13.213 4.792 ( -5.454 -0.902 -3.777) 6.695 5.475 ( -5.218 -4.391 3.758) 7.786 5.693 ( -2.899 2.979 5.524) 6.913 6.823 ( 2.577 1.438 -10.407) 10.817 6.955 ( 0.380 3.258 -3.855) 5.062 7.113 ( 1.522 -3.661 -2.454) 4.663 7.532 ( 1.468 2.849 3.058) 4.430 7.660 ( -3.884 7.253 10.237) 13.133 8.153 ( -1.382 -0.211 7.427) 7.557 8.280 ( -2.866 -10.489 -1.972) 11.051 8.797 ( -4.598 -8.557 2.675) 10.076 10.101 ( 5.647 1.429 7.364) 9.389 10.741 ( -1.075 -15.458 3.224) 15.828 11.668 ( -0.196 8.239 -14.267) 16.477 12.253 ( -3.604 1.858 -6.891) 7.995 12.329 ( 5.111 6.043 -7.262) 10.741 12.954 ( -2.266 -5.313 -13.980) 15.127 14.292 ( 1.879 5.529 16.057) 17.085 14.789 ( -5.174 -5.582 19.123) 20.582 22.402 ( 0.028 -0.021 1.789) 1.789 22.662 ( -6.043 -6.981 2.511) 9.568 23.410 ( 8.098 -0.078 -5.082) 9.561 23.842 ( 9.630 -2.261 -11.721) 15.337 24.602 ( 0.038 1.900 -11.218) 11.378 25.130 ( 0.850 0.145 0.456) 0.975 25.266 ( -1.471 -2.583 -1.574) 3.363 26.233 ( -8.906 5.418 12.505) 16.280 ======================= Grid point 75 (42/90) ======================= q-point: ( 0.34 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( 13.276 -13.275 8.264) 20.513 2.845 ( 12.645 -12.645 6.845) 19.149 3.319 ( 3.985 -3.985 22.702) 23.391 3.485 ( 3.169 -3.169 -8.775) 9.853 3.840 ( 9.037 -9.037 -15.635) 20.193 4.287 ( -4.518 4.518 -2.279) 6.783 4.461 ( -2.803 2.803 1.153) 4.129 4.473 ( -0.163 0.163 -12.571) 12.573 4.628 ( 0.023 -0.023 23.644) 23.644 4.976 ( -8.757 8.757 3.119) 12.771 5.291 ( -1.698 1.698 5.463) 5.968 5.687 ( -4.842 4.842 6.725) 9.598 6.909 ( 1.942 -1.942 -7.550) 8.034 6.931 ( 0.747 -0.747 -7.371) 7.447 7.102 ( 1.234 -1.234 -2.188) 2.798 7.591 ( 0.112 -0.112 -1.009) 1.021 7.783 ( -8.651 8.651 12.972) 17.831 7.952 ( -0.095 0.095 -2.453) 2.456 8.291 ( 0.676 -0.676 6.579) 6.648 8.600 ( 0.202 -0.202 6.329) 6.335 10.236 ( 3.967 -3.967 3.121) 6.420 10.495 ( 7.511 -7.511 7.870) 13.219 11.768 ( -5.363 5.363 -14.421) 16.294 12.224 ( -3.711 3.711 -5.854) 7.862 12.479 ( 3.827 -3.827 -12.309) 13.446 12.847 ( -1.315 1.315 -10.401) 10.566 14.433 ( -0.303 0.303 13.042) 13.049 14.614 ( -2.452 2.452 21.660) 21.936 22.441 ( 0.059 -0.059 0.218) 0.234 22.480 ( 0.305 -0.305 3.196) 3.225 23.503 ( 4.732 -4.732 -8.544) 10.852 23.915 ( 11.298 -11.298 -3.389) 16.333 24.624 ( -1.393 1.393 -12.558) 12.712 25.169 ( -0.183 0.183 -1.391) 1.415 25.195 ( -0.531 0.531 -0.530) 0.920 26.192 ( -10.172 10.172 11.839) 18.630 ======================= Grid point 81 (43/90) ======================= q-point: ( 0.47 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( -0.000 5.330 15.339) 16.239 2.974 ( 0.000 -0.143 -15.942) 15.943 3.381 ( -0.000 10.475 13.265) 16.902 3.575 ( 0.000 -11.982 -0.068) 11.983 3.964 ( 0.000 -22.037 -1.517) 22.089 4.011 ( -0.000 8.523 -2.298) 8.827 4.110 ( 0.000 1.959 -9.774) 9.968 4.672 ( -0.000 -2.068 5.863) 6.217 4.812 ( -0.000 13.902 6.492) 15.343 5.098 ( -0.000 4.815 19.242) 19.835 5.599 ( 0.000 -2.567 2.707) 3.731 5.786 ( -0.000 3.244 1.466) 3.559 6.571 ( 0.000 2.396 -9.185) 9.493 6.897 ( -0.000 2.334 -2.203) 3.210 6.960 ( 0.000 -6.598 -9.401) 11.485 7.541 ( 0.000 -0.838 0.202) 0.863 7.858 ( -0.000 3.149 3.576) 4.765 8.291 ( -0.000 2.574 6.289) 6.795 8.321 ( 0.000 -4.885 1.904) 5.243 8.902 ( 0.000 -3.781 2.737) 4.668 10.218 ( -0.000 0.657 7.657) 7.686 10.811 ( 0.000 -13.195 2.619) 13.452 11.416 ( -0.000 9.074 -8.935) 12.735 12.120 ( 0.000 0.678 -7.679) 7.709 12.194 ( 0.000 1.579 -3.040) 3.426 12.758 ( 0.000 -2.037 -7.125) 7.410 14.532 ( -0.000 3.746 9.037) 9.783 15.164 ( -0.000 -2.926 11.878) 12.233 22.447 ( -0.000 -0.636 1.946) 2.047 22.831 ( 0.000 -9.925 6.326) 11.770 23.263 ( -0.000 1.377 -2.269) 2.654 23.438 ( 0.000 4.699 -14.445) 15.190 24.424 ( 0.000 -0.189 -5.711) 5.714 25.130 ( -0.000 -0.126 0.293) 0.319 25.262 ( 0.000 -1.819 -0.243) 1.835 26.515 ( -0.000 4.026 6.067) 7.281 ======================= Grid point 82 (44/90) ======================= q-point: (-0.53 -0.10 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 27.474 4.337 11.161) 29.970 3.053 ( 6.910 -1.177 -15.260) 16.793 3.111 ( -2.442 -31.506 8.723) 32.783 3.368 ( 3.577 -14.051 -16.001) 21.593 3.722 ( -0.587 3.203 16.706) 17.020 4.144 ( 1.698 -0.299 -14.668) 14.769 4.204 ( 2.099 6.287 -7.008) 9.646 4.569 ( -0.773 -5.828 5.266) 7.893 5.103 ( 1.000 7.838 9.860) 12.635 5.181 ( -2.345 7.595 12.424) 14.749 5.492 ( -5.349 -1.511 4.132) 6.926 5.841 ( -2.104 3.829 1.497) 4.618 6.637 ( 3.222 0.510 -10.434) 10.932 6.788 ( -3.132 -3.097 -7.404) 8.616 7.003 ( 4.047 -0.326 -2.540) 4.789 7.535 ( 0.151 -0.707 -2.034) 2.159 7.805 ( 2.180 -5.924 -4.403) 7.696 8.255 ( -8.608 6.989 11.754) 16.159 8.456 ( 0.937 8.383 8.243) 11.794 8.790 ( -3.650 -2.639 6.767) 8.129 10.254 ( 2.306 0.195 5.653) 6.109 10.543 ( 2.564 -12.163 5.317) 13.520 11.601 ( -1.583 7.643 -8.238) 11.348 12.118 ( -1.161 0.756 -8.304) 8.419 12.208 ( 2.788 -2.824 -7.363) 8.364 12.737 ( -1.141 0.857 -3.790) 4.049 14.635 ( 0.353 4.323 8.265) 9.334 15.072 ( -4.502 0.084 14.667) 15.342 22.440 ( 0.387 0.345 1.338) 1.435 22.604 ( -2.317 -6.393 5.486) 8.737 23.282 ( 0.834 -0.027 -7.006) 7.055 23.588 ( 10.714 -5.208 -6.234) 13.445 24.434 ( 1.028 -0.494 -6.617) 6.715 25.141 ( 0.400 0.331 -0.390) 0.649 25.225 ( -1.293 -0.101 0.647) 1.450 26.555 ( -7.430 8.007 6.031) 12.477 ======================= Grid point 86 (45/90) ======================= q-point: ( 0.47 -0.10 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( -13.909 13.909 18.148) 26.764 2.849 ( -20.132 20.132 14.596) 31.995 3.289 ( -10.011 10.011 -4.044) 14.724 3.593 ( -8.284 8.284 -12.097) 16.840 3.798 ( 3.483 -3.483 1.724) 5.218 3.844 ( -6.531 6.531 4.548) 10.296 4.146 ( -5.411 5.411 -2.911) 8.188 4.578 ( -9.180 9.180 36.754) 38.979 4.953 ( -2.017 2.017 11.688) 12.031 5.060 ( 11.572 -11.572 -5.086) 17.137 5.512 ( 4.043 -4.043 -2.293) 6.160 5.724 ( 3.225 -3.225 4.049) 6.099 6.545 ( -3.790 3.790 -9.801) 11.171 6.797 ( -3.362 3.362 -0.926) 4.844 7.292 ( 0.539 -0.539 -6.248) 6.294 7.367 ( -0.246 0.246 5.995) 6.005 7.732 ( 1.317 -1.317 0.121) 1.867 8.349 ( 10.779 -10.779 -2.236) 15.407 8.526 ( 4.683 -4.683 1.476) 6.785 8.939 ( 6.604 -6.604 -5.456) 10.817 10.284 ( -3.119 3.119 5.830) 7.310 10.680 ( -4.761 4.761 -0.978) 6.803 11.666 ( 1.234 -1.234 -9.860) 10.013 11.961 ( 2.312 -2.312 -3.203) 4.577 12.155 ( -5.240 5.240 1.385) 7.539 12.842 ( 3.324 -3.324 -10.528) 11.530 14.545 ( 2.778 -2.778 11.862) 12.496 15.124 ( 6.136 -6.136 6.431) 10.801 22.413 ( 0.953 -0.953 1.107) 1.744 22.767 ( 6.898 -6.898 -1.079) 9.814 23.267 ( -10.632 10.632 -9.720) 17.904 23.625 ( -6.408 6.408 -0.122) 9.064 24.539 ( -6.622 6.622 -3.670) 10.059 25.222 ( -0.071 0.071 -4.176) 4.177 25.272 ( 0.291 -0.291 -1.764) 1.812 26.273 ( 13.325 -13.325 8.990) 20.878 ======================= Grid point 88 (46/90) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 0.000 -0.967 -10.442) 10.487 2.805 ( -0.000 1.718 2.870) 3.345 2.971 ( 0.000 -26.126 -18.096) 31.781 3.372 ( 0.000 -24.024 9.868) 25.972 3.824 ( 0.000 -7.475 -13.066) 15.053 3.913 ( -0.000 8.645 1.399) 8.757 4.065 ( -0.000 4.074 -4.525) 6.089 4.767 ( 0.000 -8.160 12.807) 15.186 5.030 ( 0.000 -2.706 -21.024) 21.198 5.256 ( -0.000 12.621 -0.612) 12.636 5.619 ( -0.000 -0.807 2.670) 2.789 5.850 ( -0.000 3.270 -2.090) 3.881 6.418 ( 0.000 -2.557 -6.871) 7.331 6.838 ( 0.000 -1.276 -4.693) 4.863 6.958 ( -0.000 5.013 14.741) 15.570 7.551 ( -0.000 -0.129 3.368) 3.371 7.675 ( 0.000 -8.787 -5.881) 10.573 8.537 ( -0.000 9.726 2.988) 10.174 8.575 ( -0.000 8.949 8.265) 12.182 8.960 ( -0.000 0.710 6.588) 6.626 10.300 ( 0.000 -0.009 -0.899) 0.899 10.579 ( 0.000 -12.823 1.066) 12.867 11.534 ( -0.000 8.402 0.430) 8.413 12.022 ( 0.000 -0.568 -1.429) 1.538 12.067 ( 0.000 -4.108 -3.833) 5.618 12.749 ( -0.000 2.259 3.987) 4.583 14.732 ( -0.000 7.099 0.819) 7.146 15.317 ( -0.000 1.252 4.518) 4.688 22.469 ( -0.000 -0.119 0.990) 0.997 22.754 ( 0.000 -11.829 7.455) 13.982 23.239 ( 0.000 0.469 -1.833) 1.892 23.272 ( 0.000 1.539 -7.958) 8.106 24.346 ( 0.000 -1.203 -0.351) 1.253 25.143 ( -0.000 -0.011 1.227) 1.227 25.263 ( -0.000 0.048 1.750) 1.751 26.698 ( -0.000 8.027 -0.081) 8.027 ======================= Grid point 89 (47/90) ======================= q-point: (-0.39 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( 12.471 -12.471 -16.068) 23.859 2.424 ( 15.044 -15.044 -14.196) 25.576 2.924 ( 2.542 -2.542 5.295) 6.400 3.029 ( 6.814 -6.814 6.868) 11.834 3.743 ( 6.396 -6.396 -16.319) 18.658 4.014 ( -5.458 5.458 -0.335) 7.726 4.133 ( -1.671 1.671 -7.709) 8.063 4.655 ( 6.529 -6.529 15.558) 18.092 4.979 ( 4.328 -4.328 -28.288) 28.942 5.442 ( -7.528 7.528 2.125) 10.856 5.567 ( -1.836 1.836 3.547) 4.395 5.887 ( -1.681 1.681 -2.455) 3.418 6.397 ( 2.315 -2.315 -7.758) 8.421 6.794 ( -1.705 1.705 -3.319) 4.103 7.083 ( -0.948 0.948 17.592) 17.643 7.461 ( -0.121 0.121 -3.499) 3.503 7.627 ( 4.749 -4.749 0.593) 6.742 8.625 ( -7.039 7.039 6.639) 11.965 8.701 ( -3.676 3.676 3.192) 6.100 8.954 ( -1.828 1.828 10.633) 10.943 10.305 ( 0.387 -0.387 -1.072) 1.204 10.431 ( 5.935 -5.935 0.085) 8.394 11.626 ( -1.871 1.871 -0.002) 2.645 12.001 ( -0.328 0.328 -2.892) 2.929 12.035 ( 2.077 -2.077 -2.812) 4.066 12.773 ( -1.134 1.134 4.516) 4.792 14.825 ( -4.070 4.070 2.962) 6.473 15.318 ( -2.718 2.718 5.480) 6.693 22.462 ( -0.390 0.390 0.472) 0.726 22.610 ( 5.637 -5.637 6.210) 10.105 23.173 ( -2.898 2.898 -5.502) 6.860 23.382 ( 6.191 -6.191 -3.054) 9.273 24.338 ( 1.132 -1.132 -0.769) 1.775 25.142 ( 0.516 -0.516 1.430) 1.605 25.264 ( -0.769 0.769 1.603) 1.937 26.779 ( -6.883 6.883 0.688) 9.758 ======================= Grid point 92 (48/90) ======================= q-point: ( 0.61 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( -4.198 13.047 12.121) 18.297 3.126 ( 3.199 30.559 -8.646) 31.919 3.482 ( -10.071 4.643 4.915) 12.130 3.625 ( 0.786 -1.958 -3.161) 3.800 3.911 ( -18.562 0.976 2.939) 18.819 3.941 ( -2.423 -2.190 -0.626) 3.326 4.210 ( 2.490 6.110 0.329) 6.606 4.673 ( 13.271 -7.009 -2.426) 15.203 5.070 ( -2.650 3.423 -5.197) 6.764 5.251 ( -0.895 3.009 9.605) 10.105 5.439 ( -0.680 -4.948 -1.388) 5.184 5.712 ( 2.658 -4.145 0.728) 4.978 6.560 ( -2.200 2.832 3.783) 5.213 6.727 ( 0.693 -0.585 -4.027) 4.128 7.139 ( -0.396 7.055 -2.095) 7.370 7.533 ( -4.407 -0.287 2.943) 5.307 7.783 ( 2.928 -1.347 2.178) 3.890 8.075 ( 3.938 -13.880 -4.180) 15.021 8.438 ( 3.398 2.006 -1.073) 4.089 8.779 ( 1.307 -6.904 -1.946) 7.291 10.377 ( -0.804 4.397 0.061) 4.470 10.769 ( -3.018 -4.130 0.197) 5.119 11.477 ( 1.866 6.332 -2.347) 7.006 11.935 ( 0.716 -4.720 1.793) 5.100 12.285 ( -3.205 6.058 1.494) 7.015 12.655 ( 1.861 -2.812 -1.739) 3.795 14.646 ( 1.121 1.849 1.387) 2.569 15.070 ( 2.154 -9.059 -1.751) 9.475 22.420 ( 0.261 -0.757 0.423) 0.906 22.644 ( 1.268 -8.195 -2.034) 8.539 23.328 ( -3.846 9.327 0.312) 10.094 23.705 ( -0.133 4.117 2.243) 4.691 24.655 ( -5.723 16.902 -0.358) 17.849 25.154 ( 0.843 0.907 -1.057) 1.628 25.232 ( -0.826 -1.593 -1.602) 2.405 26.161 ( 7.067 -18.359 1.582) 19.736 ======================= Grid point 95 (49/90) ======================= q-point: (-0.26 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 0.000 -2.504 -23.741) 23.873 1.989 ( 0.000 -27.766 -21.944) 35.391 2.990 ( -0.000 3.206 4.851) 5.815 3.187 ( 0.000 -12.104 7.825) 14.413 3.354 ( 0.000 -11.702 -11.464) 16.382 3.958 ( 0.000 2.289 -21.703) 21.823 4.056 ( -0.000 1.420 -0.067) 1.422 4.155 ( 0.000 -7.663 -29.300) 30.285 4.734 ( 0.000 -5.342 -4.871) 7.230 5.557 ( -0.000 9.311 2.521) 9.646 5.654 ( -0.000 0.040 0.858) 0.859 5.830 ( 0.000 1.393 -4.377) 4.593 6.382 ( -0.000 -2.603 10.459) 10.778 6.681 ( 0.000 -2.556 -6.279) 6.779 7.304 ( -0.000 7.405 -0.097) 7.405 7.437 ( 0.000 -3.862 -4.681) 6.069 7.823 ( -0.000 2.446 24.249) 24.372 8.741 ( -0.000 6.965 -0.188) 6.967 8.781 ( -0.000 3.208 0.555) 3.255 9.212 ( -0.000 4.332 11.163) 11.974 10.180 ( 0.000 -0.397 -9.914) 9.922 10.295 ( 0.000 -11.101 -6.010) 12.624 11.661 ( -0.000 -0.827 2.485) 2.619 12.027 ( -0.000 1.652 4.203) 4.516 12.056 ( -0.000 -0.835 5.973) 6.031 12.953 ( -0.000 1.514 12.331) 12.424 14.893 ( -0.000 11.373 -2.546) 11.654 15.352 ( 0.000 2.205 -5.476) 5.903 22.475 ( 0.000 0.201 -0.641) 0.672 22.621 ( 0.000 -13.001 4.064) 13.622 23.204 ( -0.000 1.381 -1.855) 2.312 23.217 ( 0.000 -0.167 -0.434) 0.465 24.375 ( -0.000 -1.083 5.769) 5.870 25.193 ( -0.000 -0.523 4.538) 4.568 25.297 ( -0.000 0.226 0.732) 0.766 26.824 ( -0.000 8.482 -4.398) 9.555 ======================= Grid point 98 (50/90) ======================= q-point: (-0.26 -0.12 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( 7.697 22.956 -14.639) 28.293 3.204 ( 10.654 16.645 -5.919) 20.630 3.438 ( 5.115 12.075 3.822) 13.660 3.654 ( -2.926 -4.102 -0.025) 5.039 3.889 ( 6.751 2.841 1.267) 7.433 4.010 ( 13.915 0.408 4.550) 14.646 4.245 ( 2.433 6.643 4.446) 8.356 4.722 ( -13.436 -7.080 -0.603) 15.199 4.746 ( 2.324 3.900 -27.284) 27.659 5.027 ( 3.639 1.376 -14.268) 14.789 5.454 ( -2.183 -5.983 0.185) 6.371 5.666 ( -1.502 -4.658 -3.688) 6.128 6.624 ( 3.901 4.440 9.923) 11.550 6.861 ( 1.625 2.282 5.354) 6.043 7.208 ( -4.902 4.640 3.398) 7.557 7.465 ( 7.266 -3.654 -3.846) 8.997 7.709 ( -1.316 -0.585 -4.332) 4.565 8.141 ( -8.193 -12.462 1.661) 15.007 8.427 ( -4.674 0.526 -1.686) 4.996 8.813 ( -5.447 -7.511 1.645) 9.423 10.330 ( 1.361 6.136 -4.367) 7.653 10.773 ( 3.180 -4.271 1.166) 5.451 11.573 ( -6.226 6.505 6.671) 11.207 11.965 ( 2.292 -6.312 4.549) 8.111 12.272 ( 5.544 6.644 0.169) 8.655 12.760 ( -4.413 -3.616 8.866) 10.543 14.527 ( 1.201 1.692 -10.468) 10.671 15.010 ( -4.850 -8.641 -7.705) 12.553 22.407 ( 0.281 -0.819 -0.886) 1.239 22.654 ( -4.423 -8.179 -0.748) 9.328 23.426 ( 3.720 10.319 9.733) 14.664 23.730 ( 5.061 4.912 4.515) 8.374 24.661 ( 3.922 13.717 0.626) 14.281 25.191 ( -2.538 2.019 2.527) 4.111 25.262 ( -1.844 -0.917 1.138) 2.353 26.073 ( -4.055 -18.874 -7.276) 20.630 ======================= Grid point 99 (51/90) ======================= q-point: (-0.26 -0.12 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.204 ( -3.234 3.234 -2.727) 5.325 3.278 ( -0.438 0.438 -9.065) 9.087 3.719 ( -8.749 8.749 -0.875) 12.404 3.738 ( -2.374 2.374 -0.587) 3.408 4.009 ( -10.875 10.875 5.649) 16.384 4.019 ( -1.927 1.927 7.994) 8.446 4.318 ( 1.578 -1.578 4.027) 4.604 4.441 ( 10.081 -10.081 1.209) 14.308 4.862 ( -2.891 2.891 -19.148) 19.579 5.073 ( 5.464 -5.464 -21.718) 23.051 5.377 ( -3.243 3.243 -4.317) 6.298 5.575 ( 5.550 -5.550 -3.973) 8.796 6.793 ( -1.513 1.513 11.371) 11.570 6.808 ( -0.887 0.887 10.318) 10.394 7.250 ( -6.653 6.653 -2.927) 9.853 7.597 ( 7.457 -7.457 -3.462) 11.100 7.651 ( -0.547 0.547 -2.938) 3.039 7.817 ( 4.308 -4.308 1.421) 6.257 8.460 ( -3.338 3.338 -2.117) 5.173 8.612 ( 3.511 -3.511 -2.524) 5.570 10.463 ( -5.158 5.158 -1.045) 7.369 10.677 ( 3.977 -3.977 -0.527) 5.648 11.613 ( -6.485 6.485 3.085) 9.676 11.906 ( 6.386 -6.386 5.046) 10.345 12.468 ( -4.271 4.271 5.392) 8.097 12.613 ( 2.861 -2.861 4.388) 5.969 14.646 ( -1.926 1.926 -6.831) 7.354 14.785 ( 4.604 -4.604 -10.260) 12.152 22.431 ( -0.398 0.398 0.243) 0.613 22.488 ( 2.304 -2.304 -1.853) 3.749 23.577 ( -6.875 6.875 7.568) 12.320 23.818 ( 4.128 -4.128 9.883) 11.478 25.002 ( -15.955 15.955 -5.912) 23.325 25.152 ( 0.071 -0.071 -0.922) 0.928 25.186 ( -1.759 1.759 2.184) 3.311 25.771 ( 17.063 -17.063 -2.411) 24.251 ======================= Grid point 103 (52/90) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.000 -0.000 -27.259) 27.259 1.149 ( 0.000 -0.000 -27.259) 27.259 2.789 ( 0.000 -0.000 -65.060) 65.060 2.874 ( 0.000 -0.000 -13.565) 13.565 3.193 ( -0.000 0.000 3.957) 3.957 3.193 ( -0.000 0.000 3.957) 3.957 4.177 ( -0.000 0.000 11.190) 11.190 4.177 ( -0.000 0.000 11.190) 11.190 4.418 ( 0.000 -0.000 -18.224) 18.224 5.625 ( 0.000 -0.000 -4.368) 4.368 5.625 ( 0.000 -0.000 -4.368) 4.368 5.752 ( 0.000 -0.000 -4.374) 4.374 6.531 ( 0.000 -0.000 -5.159) 5.159 6.682 ( -0.000 0.000 18.635) 18.635 7.317 ( 0.000 -0.000 -4.065) 4.065 7.317 ( 0.000 -0.000 -4.065) 4.065 8.423 ( -0.000 0.000 25.375) 25.375 8.793 ( 0.000 -0.000 -1.815) 1.815 8.793 ( 0.000 -0.000 -1.815) 1.815 9.466 ( -0.000 0.000 8.546) 8.546 9.948 ( 0.000 -0.000 -11.406) 11.406 9.948 ( 0.000 -0.000 -11.406) 11.406 11.664 ( -0.000 0.000 0.776) 0.776 12.195 ( -0.000 0.000 7.931) 7.931 12.195 ( -0.000 0.000 7.931) 7.931 13.292 ( -0.000 0.000 19.914) 19.914 15.046 ( 0.000 -0.000 -0.090) 0.090 15.167 ( 0.000 -0.000 -15.598) 15.598 22.451 ( 0.000 -0.000 -1.909) 1.909 22.451 ( 0.000 -0.000 -1.909) 1.909 23.221 ( -0.000 0.000 0.975) 0.975 23.221 ( -0.000 0.000 0.975) 0.975 24.527 ( -0.000 0.000 10.128) 10.128 25.287 ( 0.000 -0.000 -2.104) 2.104 25.306 ( -0.000 0.000 7.343) 7.343 26.831 ( 0.000 -0.000 -5.840) 5.840 ======================= Grid point 105 (53/90) ======================= q-point: (-0.13 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 17.042 17.042 -16.046) 28.953 2.570 ( 22.906 22.906 -13.258) 35.003 3.293 ( 11.767 11.767 -6.663) 17.925 3.586 ( 14.730 14.730 -25.248) 32.732 3.767 ( -6.795 -6.795 -1.806) 9.778 3.792 ( 10.895 10.895 7.261) 17.033 3.981 ( 11.447 11.447 -11.417) 19.809 4.333 ( 2.505 2.505 12.718) 13.203 4.683 ( 1.624 1.624 -11.496) 11.723 5.113 ( -11.941 -11.941 0.243) 16.889 5.558 ( -5.235 -5.235 2.961) 7.974 5.636 ( -3.456 -3.456 -4.400) 6.576 6.795 ( 2.733 2.733 12.847) 13.416 6.804 ( 5.688 5.688 0.360) 8.052 7.239 ( -0.479 -0.479 -6.614) 6.648 7.288 ( 1.680 1.680 -4.926) 5.469 7.719 ( -6.569 -6.569 -4.654) 10.390 8.351 ( -10.283 -10.283 -1.402) 14.610 8.486 ( -5.021 -5.021 -2.175) 7.426 9.047 ( -8.917 -8.917 5.157) 13.624 10.143 ( 5.075 5.075 -7.381) 10.295 10.775 ( 4.631 4.631 9.492) 11.532 11.861 ( -3.856 -3.856 7.399) 9.191 12.063 ( -3.137 -3.137 6.116) 7.556 12.127 ( 7.586 7.586 -0.385) 10.735 13.121 ( -4.541 -4.541 17.491) 18.633 14.215 ( -1.332 -1.332 -20.854) 20.939 14.904 ( -6.261 -6.261 -15.421) 17.782 22.390 ( -0.703 -0.703 -1.191) 1.552 22.762 ( -7.291 -7.291 -0.612) 10.329 23.589 ( 11.387 11.387 22.064) 27.316 23.646 ( 8.262 8.262 1.466) 11.775 24.645 ( 3.693 3.693 7.047) 8.771 25.283 ( 0.322 0.322 -0.901) 1.010 25.318 ( -1.153 -1.153 4.994) 5.254 26.019 ( -13.092 -13.092 -16.628) 24.885 ======================= Grid point 106 (54/90) ======================= q-point: (-0.13 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( 14.400 14.400 -11.099) 23.193 3.293 ( -1.014 -1.014 -11.394) 11.484 3.503 ( 7.635 7.635 -1.012) 10.844 3.853 ( 14.557 14.557 0.135) 20.587 3.938 ( -2.935 -2.935 0.784) 4.225 4.263 ( 9.429 9.429 7.711) 15.404 4.287 ( 9.380 9.380 -26.364) 29.513 4.507 ( -12.932 -12.932 2.300) 18.432 4.510 ( 2.454 2.454 11.401) 11.918 4.662 ( -6.991 -6.991 -14.718) 17.730 5.345 ( -2.413 -2.413 -3.565) 4.935 5.451 ( -5.268 -5.268 -5.934) 9.524 6.927 ( 3.655 3.655 8.555) 9.995 7.009 ( 2.075 2.075 3.208) 4.348 7.267 ( 1.514 1.514 -7.169) 7.482 7.293 ( -0.539 -0.539 -3.001) 3.097 7.625 ( 2.064 2.064 -4.921) 5.722 7.903 ( -10.738 -10.738 -0.951) 15.216 8.411 ( 2.564 2.564 -1.806) 4.050 8.671 ( -8.974 -8.974 1.033) 12.733 10.406 ( 7.757 7.757 -3.000) 11.373 10.719 ( -6.369 -6.369 3.056) 9.512 11.787 ( 1.515 1.515 2.941) 3.639 11.916 ( -3.917 -3.917 4.474) 7.120 12.517 ( 9.978 9.978 8.744) 16.601 12.878 ( -7.562 -7.562 14.090) 17.689 14.331 ( 5.833 5.833 -15.796) 17.821 14.616 ( -7.601 -7.601 -15.003) 18.456 22.397 ( 1.363 1.363 -0.518) 1.996 22.516 ( -4.604 -4.604 -0.314) 6.518 23.897 ( 3.965 3.965 17.637) 18.507 23.908 ( 3.520 3.520 8.968) 10.257 24.889 ( 8.468 8.468 -1.966) 12.136 25.211 ( -5.054 -5.054 -1.340) 7.272 25.324 ( 2.019 2.019 -0.223) 2.865 25.530 ( -9.667 -9.667 -8.706) 16.208 ======================= Grid point 118 (55/90) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -0.000 15.148 0.000) 15.148 1.309 ( -0.000 30.475 0.000) 30.475 2.293 ( -0.000 51.276 0.000) 51.276 3.002 ( -0.000 16.555 0.000) 16.555 3.503 ( -0.000 12.232 0.000) 12.232 3.693 ( -0.000 18.941 0.000) 18.941 3.811 ( 0.000 -5.332 -0.000) 5.332 4.633 ( 0.000 -6.871 -0.000) 6.871 4.773 ( -0.000 5.061 0.000) 5.061 5.272 ( 0.000 -2.567 -0.000) 2.567 5.616 ( 0.000 -2.147 -0.000) 2.147 6.089 ( 0.000 -17.508 -0.000) 17.508 6.630 ( -0.000 9.595 0.000) 9.595 6.975 ( 0.000 -1.478 -0.000) 1.478 7.094 ( 0.000 -1.039 -0.000) 1.039 7.160 ( 0.000 -0.492 -0.000) 0.492 7.248 ( -0.000 1.350 0.000) 1.350 8.440 ( 0.000 -12.630 -0.000) 12.630 8.639 ( 0.000 -4.608 -0.000) 4.608 9.393 ( 0.000 -11.565 -0.000) 11.565 9.743 ( -0.000 2.227 0.000) 2.227 11.566 ( -0.000 9.360 0.000) 9.360 11.668 ( 0.000 -24.246 -0.000) 24.246 12.025 ( -0.000 14.045 0.000) 14.045 12.418 ( -0.000 1.613 0.000) 1.613 13.275 ( -0.000 10.334 0.000) 10.334 14.066 ( 0.000 -7.024 -0.000) 7.024 14.263 ( 0.000 -3.058 -0.000) 3.058 22.382 ( 0.000 -0.675 -0.000) 0.675 23.054 ( 0.000 -8.135 -0.000) 8.135 23.284 ( -0.000 1.496 0.000) 1.496 24.521 ( -0.000 14.871 0.000) 14.871 24.637 ( 0.000 -11.574 -0.000) 11.574 25.147 ( -0.000 0.209 0.000) 0.209 25.426 ( 0.000 -1.785 -0.000) 1.785 25.706 ( 0.000 -0.350 -0.000) 0.350 ======================= Grid point 119 (56/90) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 45.253 8.943 0.000) 46.128 1.978 ( 8.230 24.976 0.000) 26.297 3.201 ( 0.405 30.880 0.000) 30.882 3.428 ( 9.563 15.232 0.000) 17.985 3.670 ( -4.789 2.490 0.000) 5.397 3.871 ( 6.375 13.331 0.000) 14.777 4.114 ( 3.080 12.742 0.000) 13.109 4.393 ( 3.259 -14.118 -0.000) 14.490 4.898 ( -1.191 7.791 0.000) 7.882 5.076 ( -11.643 -5.300 -0.000) 12.792 5.527 ( -3.173 -4.386 -0.000) 5.414 5.655 ( -3.273 -19.329 -0.000) 19.604 6.930 ( 6.389 9.251 0.000) 11.243 7.003 ( 1.003 2.575 0.000) 2.763 7.069 ( 0.036 -0.571 -0.000) 0.572 7.150 ( -3.106 3.125 0.000) 4.406 7.292 ( 1.008 3.643 0.000) 3.780 8.163 ( -1.979 -11.791 -0.000) 11.956 8.463 ( -5.672 -5.724 -0.000) 8.058 9.065 ( -5.173 -15.008 -0.000) 15.875 9.881 ( 8.251 2.822 0.000) 8.720 11.139 ( -2.936 -23.951 -0.000) 24.130 11.765 ( -2.331 12.848 0.000) 13.057 12.365 ( -7.926 1.917 0.000) 8.155 12.408 ( 8.238 14.719 0.000) 16.867 13.500 ( 5.446 3.722 0.000) 6.596 13.862 ( -4.849 -7.009 -0.000) 8.523 14.163 ( -2.276 -4.262 -0.000) 4.832 22.364 ( -0.181 -0.317 -0.000) 0.366 22.774 ( -7.508 -7.405 -0.000) 10.545 23.491 ( 14.021 1.309 0.000) 14.082 24.438 ( 7.022 -17.160 -0.000) 18.541 24.832 ( -1.166 15.738 0.000) 15.781 25.169 ( 1.131 1.159 0.000) 1.619 25.354 ( -4.806 -0.026 0.000) 4.806 25.603 ( -7.760 -0.473 -0.000) 7.775 ======================= Grid point 120 (57/90) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( 40.176 5.783 0.000) 40.590 2.593 ( 9.049 17.470 0.000) 19.674 3.178 ( -6.137 -8.088 -0.000) 10.153 3.599 ( -3.611 -33.293 -0.000) 33.489 3.991 ( 16.119 11.764 0.000) 19.955 4.066 ( 1.053 22.149 0.000) 22.174 4.298 ( 0.142 7.220 0.000) 7.222 4.613 ( -15.792 -11.405 -0.000) 19.479 4.697 ( 8.527 14.838 0.000) 17.114 5.050 ( -0.420 10.918 0.000) 10.926 5.173 ( -8.893 -14.513 -0.000) 17.021 5.325 ( -8.783 -5.197 -0.000) 10.206 7.043 ( 0.497 -0.378 -0.000) 0.624 7.043 ( 0.317 0.008 -0.000) 0.317 7.176 ( -2.672 4.702 0.000) 5.409 7.177 ( 0.321 4.137 0.000) 4.150 7.513 ( 5.039 11.823 0.000) 12.852 7.877 ( -9.445 -7.060 -0.000) 11.792 8.333 ( 4.337 -0.313 -0.000) 4.348 8.628 ( -6.613 -14.549 -0.000) 15.982 10.181 ( 15.039 3.447 0.000) 15.429 10.617 ( -3.703 -20.502 -0.000) 20.834 11.987 ( -2.190 13.367 0.000) 13.546 12.202 ( -11.657 1.942 0.000) 11.818 12.909 ( 12.907 12.577 0.000) 18.021 13.386 ( -6.746 -13.151 -0.000) 14.781 13.828 ( 3.120 5.128 0.000) 6.003 14.008 ( -3.862 -4.752 -0.000) 6.124 22.388 ( 1.911 1.575 0.000) 2.476 22.520 ( -4.777 -4.924 -0.000) 6.861 23.839 ( 18.911 -0.803 -0.000) 18.928 24.184 ( 4.967 -20.201 -0.000) 20.803 25.080 ( -2.781 12.558 0.000) 12.862 25.239 ( -8.036 1.530 0.000) 8.181 25.255 ( 1.709 4.794 0.000) 5.089 25.420 ( -8.839 -0.357 0.000) 8.847 ======================= Grid point 125 (58/90) ======================= q-point: ( 0.28 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -0.000 11.644 15.287) 19.217 2.150 ( -0.000 22.458 22.676) 31.915 3.302 ( -0.000 12.069 -2.584) 12.343 3.392 ( -0.000 35.968 18.785) 40.578 3.772 ( 0.000 -4.855 4.024) 6.306 3.795 ( -0.000 16.507 -0.586) 16.517 4.076 ( -0.000 14.125 -0.260) 14.127 4.414 ( 0.000 -13.301 5.888) 14.546 4.595 ( 0.000 5.252 -20.383) 21.048 5.423 ( 0.000 -16.747 -18.639) 25.058 5.441 ( -0.000 -0.650 12.137) 12.154 5.591 ( 0.000 -2.282 3.043) 3.804 6.842 ( -0.000 10.198 -0.920) 10.240 6.973 ( 0.000 0.079 -6.578) 6.578 7.064 ( -0.000 2.672 2.454) 3.628 7.359 ( -0.000 4.382 7.071) 8.319 7.399 ( -0.000 -5.968 15.921) 17.003 8.207 ( 0.000 -11.839 2.625) 12.126 8.535 ( 0.000 -7.003 0.585) 7.028 9.094 ( 0.000 -14.133 -2.256) 14.312 9.853 ( -0.000 2.337 5.834) 6.285 11.075 ( 0.000 -12.182 -7.752) 14.439 11.768 ( -0.000 3.029 -4.166) 5.151 12.193 ( -0.000 13.161 -7.962) 15.382 12.402 ( 0.000 1.794 -5.107) 5.413 13.450 ( 0.000 -7.502 -14.730) 16.531 13.816 ( -0.000 4.503 15.011) 15.672 14.553 ( -0.000 -6.566 22.692) 23.623 22.382 ( -0.000 -0.863 1.483) 1.716 22.882 ( 0.000 -8.973 0.819) 9.011 23.308 ( -0.000 2.138 -1.372) 2.540 24.093 ( 0.000 1.586 -22.239) 22.296 24.761 ( -0.000 5.703 -9.109) 10.747 25.111 ( 0.000 -1.811 1.122) 2.131 25.385 ( 0.000 -3.331 -2.055) 3.914 25.959 ( -0.000 0.129 18.976) 18.977 ======================= Grid point 126 (59/90) ======================= q-point: ( 0.28 -0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 37.475 8.607 7.978) 39.270 2.619 ( 5.627 16.432 16.373) 23.870 3.431 ( -6.138 -12.455 4.923) 14.732 3.646 ( 11.361 2.624 -4.515) 12.504 3.797 ( -3.322 -18.335 13.384) 22.942 4.078 ( 0.869 18.333 3.864) 18.756 4.205 ( 4.844 13.732 -1.944) 14.690 4.565 ( 2.724 15.073 0.576) 15.328 4.723 ( 0.217 5.641 -15.955) 16.924 4.929 ( -10.264 -13.162 -9.094) 19.008 5.387 ( -3.425 -5.769 5.456) 8.647 5.549 ( -2.947 0.484 8.054) 8.590 6.980 ( 0.985 0.179 -5.250) 5.345 7.030 ( -0.335 4.503 -3.343) 5.618 7.116 ( 1.509 0.238 1.147) 1.910 7.399 ( -2.246 9.395 9.657) 13.659 7.486 ( 1.554 6.146 5.892) 8.655 8.023 ( -0.689 -4.427 4.899) 6.639 8.322 ( -3.543 -8.290 -1.732) 9.180 8.755 ( -4.296 -14.042 1.456) 14.756 9.980 ( 7.835 2.250 4.379) 9.253 10.688 ( -1.421 -20.072 1.886) 20.210 11.934 ( -2.179 11.729 -10.354) 15.796 12.361 ( -6.019 2.488 -4.225) 7.764 12.525 ( 7.365 9.572 -11.785) 16.874 13.268 ( -2.406 -8.503 -16.064) 18.335 13.948 ( 2.252 6.299 16.248) 17.571 14.374 ( -3.827 -6.766 21.408) 22.775 22.371 ( 0.695 -0.078 1.154) 1.349 22.630 ( -5.211 -7.317 0.828) 9.021 23.486 ( 11.487 0.596 -2.609) 11.794 24.027 ( 5.802 -12.467 -6.210) 15.088 24.918 ( -2.486 9.341 -19.605) 21.859 25.118 ( 1.397 1.281 0.320) 1.922 25.301 ( -1.546 -3.208 -1.632) 3.917 25.920 ( -7.902 5.097 18.519) 20.769 ======================= Grid point 127 (60/90) ======================= q-point: ( 0.28 -0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.674 ( 14.235 -14.235 3.941) 20.514 2.791 ( 16.825 -16.825 -0.536) 23.801 2.919 ( 1.553 -1.553 13.935) 14.107 3.422 ( -0.803 0.803 17.560) 17.596 4.092 ( 6.413 -6.413 -8.586) 12.489 4.136 ( 4.827 -4.827 3.495) 7.669 4.480 ( -6.455 6.454 -2.151) 9.378 4.487 ( -7.197 7.197 -2.665) 10.521 4.799 ( -2.281 2.281 -15.406) 15.740 4.935 ( -5.298 5.298 0.508) 7.509 5.186 ( -1.119 1.119 4.064) 4.361 5.508 ( -4.905 4.905 11.263) 13.228 7.005 ( 1.180 -1.180 -2.556) 3.053 7.029 ( -0.040 0.040 -2.467) 2.467 7.148 ( -1.121 1.121 -3.123) 3.502 7.472 ( -6.149 6.149 11.721) 14.594 7.679 ( -2.207 2.207 -2.303) 3.878 7.907 ( -4.840 4.840 6.502) 9.441 8.255 ( 5.777 -5.777 -3.044) 8.719 8.475 ( 2.569 -2.569 6.226) 7.208 10.202 ( 5.631 -5.631 0.013) 7.963 10.344 ( 7.709 -7.709 6.755) 12.825 12.059 ( -7.351 7.351 -13.126) 16.744 12.293 ( -5.495 5.495 -0.839) 7.817 12.783 ( 3.840 -3.840 -18.195) 18.988 13.081 ( -0.356 0.356 -11.153) 11.164 14.141 ( -0.054 0.054 15.241) 15.241 14.158 ( -0.606 0.606 21.979) 21.996 22.434 ( 0.580 -0.580 0.394) 0.910 22.438 ( 0.742 -0.742 1.158) 1.563 23.666 ( 6.738 -6.738 -7.753) 12.285 23.907 ( 11.730 -11.730 3.415) 16.936 24.986 ( -4.890 4.890 -22.285) 23.333 25.196 ( -0.191 0.191 -1.159) 1.190 25.209 ( -0.860 0.860 -0.768) 1.439 25.886 ( -8.804 8.804 18.819) 22.565 ======================= Grid point 133 (61/90) ======================= q-point: ( 0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( -0.000 8.050 17.670) 19.417 2.978 ( -0.000 13.146 23.154) 26.625 3.289 ( 0.000 2.897 -14.053) 14.349 3.587 ( 0.000 -17.874 0.923) 17.898 3.992 ( 0.000 -17.316 -0.333) 17.319 4.072 ( -0.000 13.549 -3.731) 14.053 4.356 ( 0.000 6.097 -15.311) 16.480 4.415 ( -0.000 18.850 23.631) 30.228 4.642 ( -0.000 6.683 12.779) 14.421 4.861 ( 0.000 -6.058 -6.803) 9.109 5.529 ( 0.000 -3.698 4.401) 5.749 5.720 ( -0.000 3.251 5.530) 6.414 6.797 ( 0.000 1.238 -11.263) 11.331 6.952 ( -0.000 5.310 -3.456) 6.335 7.095 ( 0.000 -4.127 -3.156) 5.195 7.516 ( -0.000 0.480 3.113) 3.150 7.705 ( -0.000 8.932 10.765) 13.988 8.146 ( -0.000 -1.428 7.515) 7.650 8.330 ( 0.000 -11.291 -1.976) 11.463 8.845 ( 0.000 -8.715 2.795) 9.152 10.044 ( -0.000 1.485 8.779) 8.903 10.751 ( 0.000 -16.704 3.069) 16.984 11.670 ( -0.000 9.902 -15.588) 18.467 12.273 ( -0.000 6.246 -5.326) 8.209 12.293 ( 0.000 1.305 -8.689) 8.787 12.976 ( 0.000 -5.332 -14.230) 15.196 14.274 ( -0.000 5.104 16.423) 17.198 14.844 ( -0.000 -5.796 19.733) 20.567 22.403 ( -0.000 -0.867 2.262) 2.423 22.737 ( 0.000 -9.323 3.263) 9.877 23.313 ( -0.000 2.168 -2.562) 3.356 23.736 ( 0.000 -1.652 -14.471) 14.565 24.604 ( 0.000 3.007 -12.848) 13.195 25.121 ( -0.000 0.418 0.684) 0.802 25.281 ( 0.000 -2.534 -1.626) 3.011 26.326 ( -0.000 4.078 13.014) 13.638 ======================= Grid point 134 (62/90) ======================= q-point: ( 0.41 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( 30.686 5.946 12.442) 33.642 2.926 ( -3.367 -32.935 7.390) 33.921 3.234 ( 2.316 3.886 18.706) 19.245 3.426 ( 6.445 -2.863 -10.720) 12.832 3.692 ( 2.946 -11.095 -12.975) 17.324 4.329 ( -0.648 9.900 -3.503) 10.521 4.462 ( 0.439 2.545 -14.094) 14.329 4.562 ( -2.124 -3.710 12.028) 12.765 4.618 ( -1.821 2.265 8.828) 9.294 5.040 ( -0.031 15.608 5.868) 16.675 5.395 ( -5.836 -3.260 5.470) 8.638 5.768 ( -2.759 3.940 6.102) 7.770 6.844 ( 2.775 0.554 -9.152) 9.579 6.957 ( -2.047 -2.920 -7.076) 7.923 7.076 ( 1.527 1.118 -4.263) 4.664 7.577 ( 1.373 1.541 -2.245) 3.050 7.832 ( -0.091 6.482 5.704) 8.634 8.062 ( -6.848 -6.721 3.357) 10.166 8.259 ( 2.318 7.305 10.891) 13.317 8.646 ( -3.368 -6.344 7.583) 10.445 10.126 ( 5.132 0.896 6.468) 8.306 10.420 ( 1.200 -14.383 6.378) 15.779 11.853 ( -2.735 8.593 -16.204) 18.544 12.287 ( -2.383 1.513 -7.721) 8.220 12.388 ( 3.891 -0.104 -10.822) 11.501 12.884 ( -1.570 -1.420 -10.639) 10.847 14.402 ( 1.822 4.452 14.800) 15.562 14.699 ( -4.105 -2.814 22.128) 22.681 22.405 ( 1.759 0.339 1.903) 2.613 22.524 ( -2.695 -6.348 2.690) 7.402 23.409 ( 4.313 0.038 -5.600) 7.069 23.701 ( 8.074 -9.566 -4.513) 13.306 24.657 ( -1.272 2.775 -15.950) 16.239 25.156 ( 0.605 1.534 -0.948) 1.902 25.229 ( -1.586 -0.649 -1.045) 2.007 26.366 ( -6.436 7.010 13.066) 16.165 ======================= Grid point 140 (63/90) ======================= q-point: (-0.46 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( -0.000 4.265 11.878) 12.620 2.966 ( 0.000 -0.438 -16.533) 16.539 3.142 ( 0.000 -33.168 9.251) 34.434 3.337 ( 0.000 -12.911 -14.550) 19.452 3.728 ( -0.000 4.122 18.015) 18.480 4.114 ( 0.000 -1.351 -15.943) 16.000 4.185 ( -0.000 8.416 -7.171) 11.057 4.581 ( 0.000 -6.168 1.748) 6.410 5.091 ( -0.000 6.870 10.501) 12.548 5.203 ( -0.000 9.417 11.898) 15.174 5.554 ( -0.000 -1.807 3.923) 4.320 5.862 ( -0.000 3.778 1.146) 3.949 6.601 ( 0.000 0.648 -10.243) 10.263 6.845 ( 0.000 -4.242 -5.231) 6.735 6.937 ( 0.000 1.796 -5.257) 5.555 7.534 ( 0.000 -0.077 -0.593) 0.598 7.784 ( 0.000 -8.466 -5.009) 9.836 8.363 ( -0.000 7.163 12.325) 14.255 8.425 ( -0.000 9.001 8.305) 12.247 8.832 ( -0.000 -3.375 6.719) 7.519 10.230 ( -0.000 0.509 6.973) 6.991 10.519 ( 0.000 -13.447 4.753) 14.262 11.615 ( -0.000 8.721 -8.839) 12.417 12.130 ( 0.000 0.256 -8.489) 8.493 12.180 ( 0.000 -2.227 -7.321) 7.652 12.748 ( 0.000 0.650 -3.968) 4.021 14.630 ( -0.000 5.062 9.095) 10.409 15.122 ( -0.000 -1.007 14.912) 14.946 22.435 ( -0.000 -0.549 2.309) 2.373 22.632 ( 0.000 -9.189 4.867) 10.399 23.292 ( 0.000 1.398 -3.202) 3.493 23.449 ( 0.000 -2.823 -9.379) 9.795 24.426 ( 0.000 0.466 -7.959) 7.973 25.137 ( -0.000 0.341 -0.351) 0.489 25.238 ( -0.000 -0.188 0.517) 0.550 26.633 ( -0.000 6.874 6.613) 9.538 ======================= Grid point 141 (64/90) ======================= q-point: (-0.46 -0.17 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( 12.243 -12.243 8.323) 19.210 2.465 ( 13.194 -13.194 8.999) 20.716 3.031 ( 3.172 -3.172 -15.862) 16.484 3.125 ( 7.517 -7.517 -15.656) 18.925 3.800 ( -3.154 3.154 23.285) 23.709 4.102 ( 2.443 -2.443 -19.426) 19.730 4.319 ( -3.168 3.168 -10.379) 11.304 4.468 ( 2.955 -2.955 -0.751) 4.245 5.128 ( 0.470 -0.470 15.191) 15.206 5.380 ( -6.469 6.469 4.205) 10.068 5.485 ( -1.561 1.561 5.223) 5.670 5.903 ( -2.050 2.050 1.095) 3.100 6.621 ( 1.829 -1.829 -12.404) 12.671 6.772 ( -1.403 1.403 -1.954) 2.785 6.993 ( 0.914 -0.914 -4.980) 5.145 7.526 ( 0.048 -0.048 -3.294) 3.294 7.674 ( 5.583 -5.583 -4.143) 8.916 8.421 ( -7.833 7.833 13.475) 17.445 8.590 ( -3.391 3.391 8.040) 9.362 8.753 ( 0.556 -0.556 9.802) 9.833 10.251 ( 0.626 -0.626 5.581) 5.651 10.358 ( 5.607 -5.607 6.548) 10.283 11.711 ( -3.032 3.032 -8.928) 9.904 12.129 ( -0.321 0.321 -8.964) 8.976 12.156 ( 1.731 -1.731 -8.796) 9.130 12.757 ( -0.828 0.828 -2.861) 3.091 14.695 ( -1.601 1.601 9.830) 10.088 15.099 ( -2.003 2.003 16.279) 16.523 22.442 ( 0.541 -0.541 1.465) 1.653 22.500 ( 3.067 -3.067 4.751) 6.433 23.291 ( -0.996 0.996 -6.125) 6.284 23.456 ( 6.584 -6.584 -4.017) 10.140 24.434 ( -0.302 0.302 -9.122) 9.132 25.140 ( 0.265 -0.265 -0.911) 0.985 25.238 ( -0.983 0.983 0.695) 1.554 26.701 ( -5.633 5.633 7.233) 10.760 ======================= Grid point 147 (65/90) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 0.000 -0.787 -14.637) 14.658 2.387 ( 0.000 -26.490 -16.313) 31.110 2.849 ( -0.000 2.369 4.897) 5.439 3.009 ( 0.000 -12.422 7.275) 14.396 3.670 ( 0.000 -6.713 -18.780) 19.944 4.081 ( -0.000 7.648 -2.356) 8.003 4.145 ( 0.000 3.313 -7.844) 8.515 4.581 ( -0.000 -9.022 16.463) 18.773 4.933 ( 0.000 -4.700 -30.266) 30.628 5.502 ( -0.000 9.610 3.050) 10.083 5.608 ( -0.000 -0.304 3.370) 3.384 5.903 ( -0.000 1.743 -2.633) 3.157 6.369 ( 0.000 -2.182 -8.146) 8.433 6.819 ( 0.000 -0.527 -7.515) 7.533 7.085 ( -0.000 7.148 22.077) 23.205 7.520 ( 0.000 -3.108 2.888) 4.242 7.524 ( 0.000 -5.585 -4.154) 6.960 8.710 ( -0.000 6.493 3.517) 7.384 8.724 ( -0.000 5.303 5.896) 7.930 8.976 ( -0.000 0.734 11.972) 11.995 10.300 ( 0.000 -0.008 -1.320) 1.320 10.372 ( 0.000 -7.132 -0.469) 7.148 11.639 ( -0.000 2.181 -1.118) 2.451 12.011 ( 0.000 -0.469 -2.105) 2.156 12.012 ( 0.000 -1.110 -3.099) 3.292 12.784 ( -0.000 1.164 4.669) 4.812 14.867 ( -0.000 5.363 4.846) 7.229 15.350 ( -0.000 1.746 5.797) 6.054 22.467 ( -0.000 -0.093 1.417) 1.420 22.548 ( 0.000 -7.746 3.531) 8.513 23.249 ( 0.000 0.375 -2.647) 2.673 23.268 ( 0.000 -1.141 -4.458) 4.601 24.327 ( 0.000 -0.593 -1.348) 1.473 25.136 ( -0.000 -0.533 1.235) 1.345 25.273 ( -0.000 0.673 1.483) 1.629 26.853 ( -0.000 6.332 1.541) 6.517 ======================= Grid point 151 (66/90) ======================= q-point: ( 0.68 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.191 ( -6.552 6.552 4.335) 10.229 3.425 ( 3.942 -3.942 -4.710) 7.299 3.676 ( -6.669 6.669 5.464) 10.900 3.756 ( -12.330 12.330 -2.652) 17.637 3.898 ( -0.792 0.792 2.987) 3.190 3.973 ( -11.325 11.325 -2.322) 16.183 4.287 ( 1.439 -1.439 -0.502) 2.096 4.431 ( 14.629 -14.629 -0.393) 20.693 5.142 ( -3.122 3.122 -4.956) 6.638 5.247 ( 2.382 -2.382 5.582) 6.520 5.441 ( -3.580 3.580 0.220) 5.068 5.615 ( 4.588 -4.588 0.304) 6.495 6.617 ( -2.662 2.662 3.006) 4.817 6.709 ( 1.568 -1.568 -3.450) 4.101 7.300 ( -7.573 7.573 -1.942) 10.884 7.538 ( -1.203 1.203 5.285) 5.552 7.767 ( 2.978 -2.978 3.195) 5.287 7.789 ( 9.671 -9.671 -6.651) 15.209 8.486 ( -2.400 2.400 0.061) 3.394 8.651 ( 4.817 -4.817 -1.155) 6.910 10.477 ( -4.509 4.509 -0.105) 6.378 10.676 ( 4.211 -4.211 0.304) 5.962 11.605 ( -5.339 5.339 -2.298) 7.893 11.829 ( 4.767 -4.767 1.939) 7.015 12.407 ( -5.100 5.100 1.168) 7.306 12.584 ( 3.612 -3.612 -1.283) 5.267 14.700 ( -3.096 3.096 1.428) 4.606 14.903 ( 6.272 -6.272 -1.462) 8.990 22.423 ( -0.860 0.860 0.551) 1.335 22.519 ( 3.860 -3.860 -0.990) 5.548 23.502 ( -6.739 6.739 -0.665) 9.554 23.703 ( 2.700 -2.700 1.502) 4.103 25.032 ( -16.086 16.086 2.962) 22.941 25.175 ( -0.210 0.210 -1.363) 1.395 25.208 ( -0.792 0.792 -4.387) 4.527 25.773 ( 17.115 -17.115 2.193) 24.303 ======================= Grid point 154 (67/90) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 0.000 -0.000 -24.387) 24.387 1.665 ( 0.000 -0.000 -24.387) 24.387 3.061 ( -0.000 0.000 9.185) 9.185 3.061 ( -0.000 0.000 9.185) 9.185 3.193 ( 0.000 -0.000 -18.379) 18.379 3.986 ( 0.000 -0.000 -54.289) 54.289 4.073 ( 0.000 -0.000 -0.830) 0.830 4.073 ( 0.000 -0.000 -0.830) 0.830 4.675 ( 0.000 -0.000 -3.591) 3.591 5.654 ( -0.000 0.000 0.966) 0.966 5.654 ( -0.000 0.000 0.966) 0.966 5.844 ( 0.000 -0.000 -4.529) 4.529 6.352 ( -0.000 0.000 10.918) 10.918 6.654 ( 0.000 -0.000 -7.224) 7.224 7.397 ( 0.000 -0.000 -3.785) 3.785 7.397 ( 0.000 -0.000 -3.785) 3.785 7.838 ( -0.000 0.000 32.622) 32.622 8.813 ( -0.000 0.000 0.083) 0.083 8.813 ( -0.000 0.000 0.083) 0.083 9.258 ( -0.000 0.000 12.233) 12.233 10.176 ( 0.000 -0.000 -10.177) 10.177 10.176 ( 0.000 -0.000 -10.177) 10.177 11.646 ( -0.000 0.000 0.766) 0.766 12.047 ( -0.000 0.000 5.854) 5.854 12.047 ( -0.000 0.000 5.854) 5.854 12.968 ( -0.000 0.000 12.537) 12.537 15.022 ( -0.000 0.000 2.805) 2.805 15.378 ( 0.000 -0.000 -5.358) 5.358 22.477 ( 0.000 -0.000 -0.507) 0.507 22.477 ( 0.000 -0.000 -0.507) 0.507 23.216 ( 0.000 -0.000 -0.683) 0.683 23.216 ( 0.000 -0.000 -0.683) 0.683 24.364 ( -0.000 0.000 5.676) 5.676 25.184 ( -0.000 0.000 4.557) 4.557 25.302 ( -0.000 0.000 0.440) 0.440 26.919 ( 0.000 -0.000 -2.584) 2.584 ======================= Grid point 157 (68/90) ======================= q-point: (-0.19 -0.19 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.044 ( 11.203 11.203 -9.578) 18.514 3.442 ( -7.461 -7.461 -2.984) 10.965 3.563 ( 12.392 12.392 -5.281) 18.303 3.814 ( 14.931 14.931 2.910) 21.315 3.899 ( -3.203 -3.203 2.024) 4.961 4.090 ( 10.384 10.384 8.480) 16.959 4.341 ( 0.586 0.586 5.316) 5.381 4.455 ( -15.739 -15.739 2.021) 22.350 4.873 ( 4.693 4.693 -28.272) 29.041 5.010 ( -1.663 -1.663 -15.899) 16.072 5.406 ( 0.982 0.982 -2.423) 2.793 5.559 ( -4.744 -4.744 -4.634) 8.154 6.718 ( 4.724 4.724 10.704) 12.617 6.880 ( -1.646 -1.646 9.674) 9.951 7.322 ( 4.203 4.203 0.073) 5.944 7.413 ( 1.393 1.393 -7.097) 7.365 7.701 ( -0.666 -0.666 -3.298) 3.429 7.886 ( -10.630 -10.630 2.913) 15.312 8.457 ( 2.195 2.195 -2.444) 3.951 8.661 ( -6.738 -6.738 0.162) 9.530 10.459 ( 5.459 5.459 -1.937) 7.960 10.679 ( -4.224 -4.224 0.915) 6.043 11.692 ( 2.864 2.864 5.659) 6.959 11.838 ( -3.673 -3.673 2.662) 5.837 12.415 ( 6.813 6.813 2.152) 9.872 12.666 ( -5.375 -5.375 7.200) 10.470 14.589 ( 4.438 4.438 -9.610) 11.478 14.843 ( -7.303 -7.303 -7.464) 12.743 22.410 ( 1.142 1.142 -0.721) 1.768 22.524 ( -4.592 -4.592 -0.329) 6.502 23.613 ( 6.158 6.158 10.327) 13.509 23.751 ( -0.434 -0.434 5.848) 5.881 24.953 ( 12.229 12.229 -4.084) 17.770 25.203 ( -1.307 -1.307 1.304) 2.261 25.292 ( 2.344 2.344 3.264) 4.652 25.687 ( -14.918 -14.918 -6.343) 22.030 ======================= Grid point 176 (69/90) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -0.000 13.798 0.000) 13.798 1.892 ( -0.000 26.988 0.000) 26.988 3.196 ( -0.000 34.031 0.000) 34.031 3.324 ( -0.000 14.301 0.000) 14.301 3.723 ( -0.000 0.127 0.000) 0.127 3.802 ( -0.000 17.300 0.000) 17.300 4.081 ( -0.000 15.837 0.000) 15.837 4.362 ( 0.000 -18.044 -0.000) 18.044 4.906 ( -0.000 8.088 0.000) 8.088 5.217 ( 0.000 -2.875 -0.000) 2.875 5.562 ( 0.000 -3.092 -0.000) 3.092 5.672 ( 0.000 -23.265 -0.000) 23.265 6.854 ( -0.000 12.214 0.000) 12.214 6.992 ( -0.000 2.885 0.000) 2.885 7.069 ( 0.000 -1.330 -0.000) 1.330 7.184 ( -0.000 3.762 0.000) 3.762 7.284 ( -0.000 2.265 0.000) 2.265 8.180 ( 0.000 -12.345 -0.000) 12.345 8.528 ( 0.000 -6.308 -0.000) 6.308 9.118 ( 0.000 -15.403 -0.000) 15.403 9.794 ( -0.000 2.668 0.000) 2.668 11.167 ( 0.000 -24.859 -0.000) 24.859 11.794 ( -0.000 12.709 0.000) 12.709 12.321 ( -0.000 14.841 0.000) 14.841 12.454 ( -0.000 1.847 0.000) 1.847 13.438 ( -0.000 5.107 0.000) 5.107 13.912 ( 0.000 -7.455 -0.000) 7.455 14.188 ( 0.000 -4.308 -0.000) 4.308 22.367 ( 0.000 -0.830 -0.000) 0.830 22.875 ( 0.000 -9.332 -0.000) 9.332 23.322 ( -0.000 2.242 0.000) 2.242 24.360 ( 0.000 -15.262 -0.000) 15.262 24.844 ( -0.000 16.376 0.000) 16.376 25.157 ( -0.000 1.047 0.000) 1.047 25.394 ( 0.000 -1.888 -0.000) 1.888 25.695 ( 0.000 -0.248 -0.000) 0.248 ======================= Grid point 177 (70/90) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 41.291 8.546 0.000) 42.166 2.444 ( 5.290 20.790 0.000) 21.452 3.334 ( -6.340 -6.066 -0.000) 8.775 3.663 ( 0.284 -21.826 -0.000) 21.827 3.698 ( 8.704 -3.235 -0.000) 9.286 4.054 ( 0.216 22.552 0.000) 22.553 4.231 ( 4.106 15.862 0.000) 16.385 4.561 ( 4.810 16.237 0.000) 16.934 4.924 ( -14.507 -10.727 -0.000) 18.042 5.077 ( -1.219 9.544 0.000) 9.622 5.268 ( -0.143 -14.663 -0.000) 14.664 5.457 ( -4.145 -3.847 -0.000) 5.655 7.037 ( 0.280 0.351 0.000) 0.449 7.037 ( -0.104 -0.261 -0.000) 0.281 7.145 ( 2.430 9.341 0.000) 9.652 7.256 ( -4.727 5.939 0.000) 7.591 7.427 ( 3.794 10.666 0.000) 11.321 7.973 ( -0.767 -6.454 -0.000) 6.499 8.340 ( -3.584 -6.355 -0.000) 7.296 8.740 ( -4.131 -16.741 -0.000) 17.243 9.936 ( 8.651 2.575 0.000) 9.026 10.669 ( -1.609 -22.001 -0.000) 22.060 12.036 ( -2.176 13.478 0.000) 13.653 12.406 ( -7.826 2.073 0.000) 8.096 12.691 ( 8.016 12.907 0.000) 15.193 13.449 ( -0.086 -8.458 -0.000) 8.458 13.806 ( -0.625 1.577 0.000) 1.696 14.070 ( -2.214 -4.772 -0.000) 5.261 22.359 ( 0.951 -0.076 -0.000) 0.954 22.623 ( -4.943 -7.504 -0.000) 8.986 23.512 ( 12.654 0.954 0.000) 12.690 24.087 ( 3.959 -17.029 -0.000) 17.483 25.100 ( 0.330 6.816 0.000) 6.824 25.249 ( -0.680 10.204 0.000) 10.226 25.319 ( -1.661 -3.376 -0.000) 3.763 25.620 ( -8.417 2.134 0.000) 8.684 ======================= Grid point 178 (71/90) ======================= q-point: ( 0.21 -0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.675 ( -3.316 -32.045 -0.000) 32.216 2.675 ( 32.045 3.316 0.000) 32.216 3.023 ( 1.263 -3.252 0.000) 3.489 3.023 ( 3.252 -1.263 -0.000) 3.489 4.160 ( -4.742 -13.800 -0.000) 14.592 4.160 ( 13.800 4.742 0.000) 14.592 4.514 ( -13.085 3.864 0.000) 13.644 4.514 ( -3.864 13.085 0.000) 13.644 4.955 ( -9.974 -7.296 -0.000) 12.358 4.955 ( 7.296 9.974 0.000) 12.358 5.258 ( -5.883 1.901 0.000) 6.183 5.258 ( -1.901 5.883 0.000) 6.183 7.035 ( 0.446 -0.483 -0.000) 0.657 7.035 ( 0.483 -0.446 -0.000) 0.657 7.264 ( -4.365 4.322 0.000) 6.143 7.264 ( -4.322 4.365 0.000) 6.143 7.768 ( -10.061 -2.576 -0.000) 10.385 7.768 ( 2.576 10.061 0.000) 10.385 8.353 ( -0.526 -10.099 -0.000) 10.113 8.353 ( 10.099 0.526 0.000) 10.113 10.239 ( -1.605 -15.580 -0.000) 15.662 10.239 ( 15.580 1.605 0.000) 15.662 12.248 ( -10.167 4.101 0.000) 10.963 12.248 ( -4.101 10.167 0.000) 10.963 13.123 ( -5.052 -9.017 0.000) 10.336 13.123 ( 9.017 5.052 0.000) 10.336 13.919 ( -3.184 -3.205 -0.000) 4.518 13.919 ( 3.205 3.184 0.000) 4.518 22.429 ( -2.364 -4.052 -0.000) 4.691 22.429 ( 4.052 2.364 0.000) 4.691 23.807 ( 3.737 -14.893 -0.000) 15.355 23.807 ( 14.893 -3.737 0.000) 15.355 25.210 ( -2.204 -3.125 -0.000) 3.824 25.210 ( 3.125 2.204 0.000) 3.824 25.459 ( -8.860 6.943 0.000) 11.256 25.459 ( -6.943 8.860 0.000) 11.256 ======================= Grid point 184 (72/90) ======================= q-point: ( 0.35 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -0.000 10.316 12.572) 16.263 2.563 ( -0.000 17.925 16.469) 24.342 3.496 ( -0.000 7.093 -6.580) 9.675 3.518 ( 0.000 -16.615 6.783) 17.946 3.842 ( 0.000 -21.088 15.116) 25.946 4.069 ( -0.000 18.051 3.172) 18.328 4.147 ( -0.000 17.713 -3.319) 18.022 4.532 ( -0.000 17.492 2.230) 17.634 4.717 ( 0.000 6.436 -20.344) 21.338 5.056 ( 0.000 -17.762 -10.807) 20.792 5.411 ( -0.000 -2.739 8.773) 9.191 5.574 ( -0.000 1.090 7.574) 7.652 6.971 ( 0.000 -0.311 -5.900) 5.908 7.037 ( -0.000 8.750 -4.926) 10.041 7.094 ( -0.000 -1.331 2.647) 2.962 7.417 ( -0.000 7.727 5.595) 9.540 7.478 ( -0.000 7.445 10.828) 13.141 8.020 ( 0.000 -5.789 4.664) 7.434 8.371 ( 0.000 -9.363 -1.701) 9.517 8.800 ( 0.000 -14.445 1.631) 14.536 9.900 ( -0.000 2.234 5.215) 5.674 10.702 ( 0.000 -20.650 1.715) 20.721 11.958 ( -0.000 12.193 -10.831) 16.309 12.435 ( -0.000 10.217 -11.380) 15.293 12.437 ( 0.000 1.625 -5.267) 5.512 13.290 ( 0.000 -8.090 -15.515) 17.498 13.927 ( -0.000 5.916 15.863) 16.930 14.414 ( -0.000 -6.910 22.247) 23.296 22.365 ( 0.000 -0.853 1.429) 1.664 22.694 ( 0.000 -9.361 1.208) 9.438 23.356 ( -0.000 2.581 -1.617) 3.046 23.966 ( 0.000 -11.186 -7.944) 13.720 24.942 ( 0.000 9.100 -20.304) 22.250 25.105 ( -0.000 1.788 0.768) 1.946 25.317 ( 0.000 -3.189 -1.650) 3.591 26.003 ( -0.000 3.862 18.838) 19.230 ======================= Grid point 185 (73/90) ======================= q-point: ( 0.35 -0.22 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 35.999 6.554 7.653) 37.382 2.836 ( -3.144 -39.156 5.502) 39.665 2.876 ( 2.095 7.004 7.572) 10.525 3.516 ( -5.512 -2.356 14.839) 16.004 3.789 ( 13.695 3.511 -1.634) 14.232 4.156 ( -0.806 -10.791 -1.435) 10.916 4.496 ( 0.569 13.769 -5.570) 14.864 4.707 ( -9.231 0.711 -5.792) 10.921 4.835 ( -1.165 3.270 -14.943) 15.341 4.930 ( 2.631 13.988 2.753) 14.497 5.285 ( -5.185 -4.475 4.935) 8.442 5.595 ( -3.016 3.368 11.182) 12.062 6.976 ( 1.269 -0.483 -4.186) 4.400 7.039 ( -0.638 -1.682 -1.077) 2.097 7.176 ( -1.512 4.829 -6.595) 8.312 7.587 ( -4.823 6.545 10.126) 12.985 7.646 ( 3.035 10.094 0.029) 10.541 8.021 ( -2.033 2.683 8.475) 9.119 8.142 ( 2.045 -8.419 -4.110) 9.589 8.497 ( -2.637 -10.942 7.096) 13.305 10.020 ( 7.726 1.636 3.772) 8.752 10.313 ( -0.430 -16.031 3.929) 16.511 12.166 ( -3.304 10.512 -12.506) 16.668 12.406 ( -4.965 2.043 -4.040) 6.719 12.656 ( 6.262 2.648 -16.611) 17.949 13.124 ( -2.099 -4.894 -11.719) 12.873 14.068 ( 2.727 5.268 17.538) 18.514 14.248 ( -3.509 -5.455 21.195) 22.165 22.373 ( 2.302 0.235 1.191) 2.603 22.488 ( -2.357 -6.507 1.094) 7.007 23.499 ( 8.081 0.596 -3.254) 8.731 23.759 ( 3.694 -12.715 -1.487) 13.324 25.029 ( -0.176 1.466 -18.049) 18.109 25.182 ( 0.051 2.459 -2.681) 3.638 25.267 ( -2.604 1.901 -3.949) 5.098 26.040 ( -5.802 6.284 19.486) 21.280 ======================= Grid point 191 (74/90) ======================= q-point: ( 0.48 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( -0.000 6.322 15.698) 16.923 2.960 ( 0.000 -32.070 7.647) 32.969 3.227 ( -0.000 2.406 22.934) 23.060 3.322 ( 0.000 0.622 -17.181) 17.192 3.677 ( 0.000 -13.149 -11.663) 17.576 4.332 ( -0.000 11.891 -7.913) 14.283 4.461 ( 0.000 4.001 -18.471) 18.899 4.554 ( -0.000 -2.701 32.722) 32.833 4.665 ( 0.000 0.083 -6.306) 6.307 5.037 ( -0.000 15.798 6.984) 17.273 5.459 ( -0.000 -2.985 5.612) 6.356 5.795 ( -0.000 3.789 5.856) 6.975 6.814 ( 0.000 0.468 -9.848) 9.859 6.989 ( 0.000 -5.183 -5.983) 7.915 7.050 ( -0.000 4.657 -6.336) 7.863 7.557 ( -0.000 2.236 -1.601) 2.750 7.837 ( -0.000 0.928 2.346) 2.523 8.144 ( -0.000 -3.691 6.577) 7.542 8.222 ( -0.000 7.726 11.416) 13.784 8.687 ( 0.000 -7.151 7.824) 10.600 10.071 ( -0.000 1.148 7.998) 8.080 10.411 ( 0.000 -15.167 5.520) 16.140 11.879 ( 0.000 9.397 -16.909) 19.345 12.315 ( 0.000 0.872 -9.177) 9.218 12.344 ( 0.000 0.878 -9.192) 9.234 12.900 ( 0.000 -1.975 -10.891) 11.069 14.382 ( -0.000 4.841 15.487) 16.226 14.744 ( -0.000 -3.720 22.371) 22.678 22.387 ( -0.000 -0.700 2.314) 2.417 22.556 ( 0.000 -8.191 2.876) 8.681 23.357 ( -0.000 2.051 -3.128) 3.740 23.620 ( 0.000 -8.070 -7.213) 10.824 24.670 ( 0.000 2.815 -16.401) 16.640 25.150 ( -0.000 1.577 -0.887) 1.809 25.246 ( 0.000 -0.512 -1.238) 1.340 26.433 ( -0.000 5.925 13.523) 14.764 ======================= Grid point 192 (75/90) ======================= q-point: (-0.52 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 13.166 -13.166 11.887) 22.090 2.237 ( 14.033 -14.033 11.632) 23.004 3.286 ( -0.563 0.563 24.113) 24.126 3.384 ( 2.402 -2.402 -17.095) 17.429 3.486 ( 7.394 -7.394 -18.380) 21.146 4.458 ( -3.353 3.353 15.715) 16.415 4.501 ( -1.057 1.057 -19.868) 19.924 4.570 ( -2.110 2.110 -7.152) 7.750 4.616 ( 0.220 -0.220 10.477) 10.482 5.276 ( -5.671 5.671 6.186) 10.129 5.363 ( -1.551 1.551 6.880) 7.222 5.834 ( -2.311 2.311 6.058) 6.883 6.835 ( 1.512 -1.512 -8.616) 8.878 6.911 ( 0.666 -0.666 -7.999) 8.054 7.118 ( -2.318 2.318 -7.106) 7.826 7.600 ( -0.426 0.426 -4.246) 4.289 7.781 ( 6.190 -6.190 -6.530) 10.921 8.119 ( -7.447 7.447 16.192) 19.316 8.388 ( -3.163 3.163 11.855) 12.671 8.551 ( 2.184 -2.184 10.623) 11.063 10.126 ( 1.605 -1.605 6.114) 6.522 10.208 ( 5.458 -5.458 7.718) 10.916 11.983 ( -3.945 3.945 -17.896) 18.745 12.314 ( -1.070 1.070 -8.668) 8.799 12.358 ( 1.766 -1.766 -11.233) 11.507 12.880 ( -0.389 0.389 -9.084) 9.101 14.448 ( -0.313 0.313 14.655) 14.661 14.687 ( -1.141 1.141 24.466) 24.519 22.409 ( 1.368 -1.368 1.673) 2.558 22.423 ( 2.051 -2.051 3.069) 4.222 23.407 ( 0.544 -0.544 -5.319) 5.375 23.526 ( 6.383 -6.383 -2.788) 9.447 24.697 ( -1.178 1.178 -16.712) 16.794 25.165 ( 0.264 -0.264 -1.314) 1.366 25.246 ( -1.527 1.527 -1.787) 2.803 26.491 ( -4.767 4.767 13.905) 15.453 ======================= Grid point 198 (76/90) ======================= q-point: (-0.38 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( -0.000 2.372 9.131) 9.434 2.477 ( 0.000 -27.973 7.587) 28.984 2.961 ( 0.000 -0.111 -15.558) 15.559 3.079 ( 0.000 -10.805 -14.937) 18.435 3.834 ( -0.000 4.525 26.669) 27.050 4.073 ( 0.000 -2.120 -21.450) 21.554 4.332 ( 0.000 5.562 -10.270) 11.680 4.455 ( 0.000 -5.570 -5.919) 8.128 5.122 ( -0.000 -0.258 13.930) 13.933 5.423 ( -0.000 8.931 5.199) 10.334 5.527 ( -0.000 -0.857 4.794) 4.870 5.923 ( -0.000 2.042 0.896) 2.230 6.596 ( 0.000 -1.042 -12.321) 12.365 6.799 ( -0.000 -0.428 1.429) 1.492 6.976 ( 0.000 2.004 -8.260) 8.500 7.532 ( 0.000 -0.259 -2.210) 2.225 7.610 ( 0.000 -7.399 -4.675) 8.752 8.525 ( -0.000 7.850 13.785) 15.864 8.593 ( -0.000 6.533 8.366) 10.615 8.759 ( -0.000 -3.987 10.051) 10.813 10.238 ( -0.000 0.278 6.515) 6.521 10.310 ( 0.000 -6.896 5.971) 9.122 11.737 ( 0.000 3.217 -9.309) 9.849 12.132 ( 0.000 0.032 -9.133) 9.133 12.140 ( 0.000 -1.144 -9.079) 9.151 12.766 ( 0.000 0.749 -2.730) 2.830 14.709 ( -0.000 2.455 10.870) 11.144 15.124 ( -0.000 0.937 16.662) 16.689 22.426 ( -0.000 -0.317 2.530) 2.550 22.480 ( 0.000 -5.511 3.287) 6.417 23.316 ( 0.000 0.890 -3.851) 3.952 23.369 ( 0.000 -3.928 -5.345) 6.633 24.438 ( 0.000 0.552 -9.855) 9.870 25.136 ( 0.000 -0.233 -0.971) 0.998 25.250 ( -0.000 0.898 0.533) 1.045 26.761 ( -0.000 5.024 7.818) 9.293 ======================= Grid point 205 (77/90) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 0.000 -0.000 -16.014) 16.014 2.087 ( 0.000 -0.000 -16.014) 16.014 2.879 ( -0.000 0.000 6.369) 6.369 2.879 ( -0.000 0.000 6.369) 6.369 3.595 ( 0.000 -0.000 -21.761) 21.761 4.181 ( 0.000 -0.000 -8.982) 8.982 4.181 ( 0.000 -0.000 -8.982) 8.982 4.464 ( -0.000 0.000 23.403) 23.403 4.881 ( 0.000 -0.000 -32.990) 32.990 5.605 ( -0.000 0.000 3.611) 3.611 5.605 ( -0.000 0.000 3.611) 3.611 5.920 ( 0.000 -0.000 -2.815) 2.815 6.343 ( 0.000 -0.000 -8.706) 8.706 6.814 ( 0.000 -0.000 -8.797) 8.797 7.184 ( -0.000 0.000 30.548) 30.548 7.465 ( 0.000 -0.000 -3.095) 3.095 7.465 ( 0.000 -0.000 -3.095) 3.095 8.778 ( -0.000 0.000 3.633) 3.633 8.778 ( -0.000 0.000 3.633) 3.633 8.985 ( -0.000 0.000 15.149) 15.149 10.300 ( 0.000 -0.000 -1.475) 1.475 10.300 ( 0.000 -0.000 -1.475) 1.475 11.653 ( 0.000 -0.000 -2.203) 2.203 12.006 ( 0.000 -0.000 -2.356) 2.356 12.006 ( 0.000 -0.000 -2.356) 2.356 12.796 ( -0.000 0.000 4.828) 4.828 14.924 ( -0.000 0.000 7.235) 7.235 15.372 ( -0.000 0.000 6.112) 6.112 22.466 ( -0.000 0.000 1.566) 1.566 22.466 ( -0.000 0.000 1.566) 1.566 23.253 ( 0.000 -0.000 -2.937) 2.937 23.253 ( 0.000 -0.000 -2.937) 2.937 24.322 ( 0.000 -0.000 -1.847) 1.847 25.129 ( -0.000 0.000 1.041) 1.041 25.281 ( -0.000 0.000 1.346) 1.346 26.922 ( -0.000 0.000 2.474) 2.474 ======================= Grid point 235 (78/90) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -0.000 11.531 0.000) 11.531 2.390 ( -0.000 22.025 0.000) 22.025 3.400 ( 0.000 -5.010 -0.000) 5.010 3.559 ( -0.000 8.965 0.000) 8.965 3.706 ( 0.000 -36.600 -0.000) 36.600 4.053 ( -0.000 22.404 0.000) 22.404 4.183 ( -0.000 19.657 0.000) 19.657 4.511 ( -0.000 16.950 0.000) 16.950 5.089 ( -0.000 9.526 0.000) 9.526 5.159 ( 0.000 -2.797 -0.000) 2.797 5.187 ( 0.000 -23.031 -0.000) 23.031 5.497 ( 0.000 -3.124 -0.000) 3.124 7.034 ( -0.000 0.566 0.000) 0.566 7.043 ( 0.000 -1.215 -0.000) 1.215 7.110 ( -0.000 12.864 0.000) 12.864 7.342 ( -0.000 3.576 0.000) 3.576 7.355 ( -0.000 12.772 0.000) 12.772 7.972 ( 0.000 -7.602 -0.000) 7.602 8.388 ( 0.000 -7.405 -0.000) 7.405 8.784 ( 0.000 -17.366 -0.000) 17.366 9.847 ( -0.000 2.544 0.000) 2.544 10.685 ( 0.000 -22.368 -0.000) 22.368 12.060 ( -0.000 13.156 0.000) 13.156 12.490 ( -0.000 1.720 0.000) 1.720 12.607 ( -0.000 13.045 0.000) 13.045 13.440 ( 0.000 -5.459 -0.000) 5.459 13.819 ( 0.000 -0.793 -0.000) 0.793 14.093 ( 0.000 -4.839 -0.000) 4.839 22.350 ( 0.000 -0.816 -0.000) 0.816 22.683 ( 0.000 -9.487 -0.000) 9.487 23.373 ( -0.000 2.707 0.000) 2.707 24.044 ( 0.000 -15.457 -0.000) 15.457 25.093 ( -0.000 4.641 0.000) 4.641 25.259 ( -0.000 12.195 0.000) 12.195 25.334 ( 0.000 -4.042 -0.000) 4.042 25.710 ( -0.000 1.727 0.000) 1.727 ======================= Grid point 236 (79/90) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 38.612 6.664 0.000) 39.183 2.719 ( -0.549 -14.758 -0.000) 14.768 2.940 ( 1.723 -14.055 -0.000) 14.160 3.194 ( -7.457 -6.610 -0.000) 9.964 3.843 ( 13.483 5.514 0.000) 14.567 4.219 ( -1.662 -9.374 -0.000) 9.520 4.564 ( -0.745 15.915 0.000) 15.933 4.769 ( -10.940 0.943 0.000) 10.981 4.848 ( 3.629 11.574 0.000) 12.130 5.088 ( -3.126 -4.908 -0.000) 5.819 5.259 ( -0.637 7.787 0.000) 7.813 5.396 ( -4.518 -2.035 -0.000) 4.955 7.025 ( 0.336 -0.632 -0.000) 0.716 7.030 ( 0.196 -0.749 -0.000) 0.774 7.332 ( -2.739 8.801 0.000) 9.218 7.368 ( -5.124 5.624 0.000) 7.608 7.689 ( 3.564 13.505 0.000) 13.967 7.906 ( -0.488 -0.690 -0.000) 0.845 8.215 ( 0.771 -5.737 -0.000) 5.788 8.404 ( -2.350 -16.050 -0.000) 16.221 9.982 ( 8.767 1.957 0.000) 8.982 10.273 ( -1.141 -16.654 -0.000) 16.693 12.290 ( -1.609 11.252 0.000) 11.367 12.446 ( -7.203 1.745 0.000) 7.412 12.916 ( 7.664 9.020 0.000) 11.836 13.238 ( -3.214 -10.864 -0.000) 11.329 13.863 ( 1.641 3.073 0.000) 3.484 13.979 ( -2.079 -4.063 -0.000) 4.564 22.361 ( 2.482 0.212 0.000) 2.491 22.477 ( -2.194 -6.639 -0.000) 6.992 23.532 ( 9.968 1.001 0.000) 10.018 23.772 ( 1.341 -13.735 -0.000) 13.800 25.150 ( 2.331 0.838 0.000) 2.477 25.236 ( -0.707 -4.343 -0.000) 4.400 25.515 ( -2.057 12.888 0.000) 13.051 25.675 ( -7.804 2.871 0.000) 8.315 ======================= Grid point 242 (80/90) ======================= q-point: ( 0.42 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -0.000 7.671 10.962) 13.380 2.847 ( -0.000 5.092 12.750) 13.730 2.875 ( 0.000 -36.066 0.635) 36.071 3.598 ( 0.000 3.324 -9.816) 10.364 3.620 ( -0.000 -3.009 22.694) 22.893 4.163 ( 0.000 -9.679 -1.541) 9.801 4.486 ( -0.000 15.259 -7.002) 16.789 4.818 ( 0.000 -2.123 -6.916) 7.235 4.840 ( 0.000 5.523 -18.887) 19.678 4.895 ( -0.000 14.883 6.747) 16.341 5.339 ( 0.000 -3.928 5.887) 7.077 5.624 ( -0.000 3.158 11.124) 11.564 6.962 ( 0.000 -0.547 -4.978) 5.008 7.046 ( 0.000 -2.473 -0.147) 2.477 7.196 ( -0.000 7.236 -8.431) 11.110 7.600 ( -0.000 7.868 -2.762) 8.339 7.652 ( -0.000 9.323 12.941) 15.949 8.001 ( -0.000 4.025 9.933) 10.718 8.157 ( 0.000 -11.579 -4.879) 12.565 8.530 ( 0.000 -11.983 7.557) 14.167 9.941 ( -0.000 1.722 4.689) 4.995 10.319 ( 0.000 -16.338 3.363) 16.681 12.199 ( -0.000 11.012 -11.840) 16.170 12.466 ( 0.000 1.214 -5.486) 5.618 12.582 ( 0.000 3.821 -15.970) 16.420 13.145 ( 0.000 -5.513 -12.044) 13.246 14.040 ( -0.000 5.054 17.357) 18.078 14.284 ( -0.000 -5.668 21.948) 22.668 22.349 ( -0.000 -0.676 1.373) 1.531 22.515 ( 0.000 -8.037 1.300) 8.141 23.408 ( -0.000 2.425 -1.879) 3.068 23.725 ( 0.000 -11.488 -3.373) 11.973 25.027 ( 0.000 0.482 -15.091) 15.099 25.184 ( 0.000 2.000 -3.907) 4.389 25.295 ( -0.000 3.258 -5.473) 6.369 26.101 ( -0.000 5.356 19.566) 20.285 ======================= Grid point 243 (81/90) ======================= q-point: ( 0.42 -0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 15.191 -15.190 7.262) 22.677 2.042 ( 16.396 -16.396 7.613) 24.405 2.960 ( -1.237 1.237 6.178) 6.420 3.544 ( -3.579 3.579 13.664) 14.571 3.800 ( 6.580 -6.580 -11.937) 15.135 3.899 ( 5.938 -5.938 10.102) 13.137 4.720 ( -4.712 4.711 -7.725) 10.202 4.739 ( -4.463 4.463 -8.597) 10.666 4.903 ( -2.908 2.908 -16.784) 17.280 5.138 ( -4.218 4.218 7.422) 9.522 5.227 ( -0.586 0.586 4.878) 4.948 5.656 ( -2.232 2.232 11.845) 12.258 6.960 ( 0.936 -0.936 -4.195) 4.399 7.014 ( 0.623 -0.623 -2.160) 2.333 7.278 ( -4.893 4.893 -9.246) 11.549 7.684 ( -3.239 3.239 -1.056) 4.700 7.823 ( -5.223 5.223 9.656) 12.158 7.930 ( 5.712 -5.712 -8.266) 11.558 8.141 ( -2.143 2.143 12.201) 12.572 8.335 ( 4.132 -4.132 10.926) 12.391 10.032 ( 2.751 -2.751 3.010) 4.918 10.077 ( 4.841 -4.841 5.125) 8.552 12.335 ( -5.646 5.646 -13.464) 15.653 12.447 ( -2.272 2.272 -4.371) 5.425 12.638 ( 3.217 -3.217 -19.176) 19.708 13.079 ( 0.298 -0.298 -8.811) 8.821 14.137 ( 0.202 -0.202 15.606) 15.608 14.178 ( -0.303 0.303 24.382) 24.386 22.379 ( 1.822 -1.822 1.366) 2.916 22.380 ( 1.800 -1.800 1.167) 2.800 23.497 ( 1.980 -1.980 -3.691) 4.633 23.561 ( 5.151 -5.151 -0.613) 7.310 25.028 ( 0.746 -0.746 -13.050) 13.093 25.181 ( 0.619 -0.619 -0.103) 0.881 25.354 ( -3.930 3.930 -11.705) 12.958 26.153 ( -4.381 4.381 19.835) 20.781 ======================= Grid point 250 (82/90) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( -0.000 3.495 14.593) 15.006 2.261 ( 0.000 -30.442 11.566) 32.565 3.289 ( -0.000 1.696 24.187) 24.247 3.325 ( 0.000 -0.073 -18.673) 18.673 3.435 ( 0.000 -10.038 -17.869) 20.496 4.508 ( 0.000 2.505 -20.806) 20.956 4.515 ( -0.000 0.106 32.762) 32.762 4.540 ( 0.000 6.377 -11.686) 13.312 4.648 ( 0.000 -2.062 -3.911) 4.421 5.301 ( -0.000 9.403 7.032) 11.741 5.413 ( -0.000 -1.512 6.753) 6.921 5.857 ( -0.000 2.105 5.992) 6.351 6.813 ( 0.000 -0.615 -9.060) 9.080 6.910 ( 0.000 -2.317 -7.463) 7.814 7.147 ( 0.000 4.750 -9.020) 10.195 7.595 ( 0.000 1.444 -4.270) 4.508 7.717 ( 0.000 -8.565 -6.191) 10.568 8.217 ( -0.000 7.103 16.296) 17.777 8.385 ( -0.000 6.784 12.199) 13.959 8.551 ( -0.000 -6.354 11.212) 12.887 10.089 ( -0.000 0.623 7.476) 7.501 10.174 ( 0.000 -7.881 6.769) 10.389 12.019 ( 0.000 4.142 -18.774) 19.225 12.328 ( 0.000 0.423 -9.588) 9.598 12.337 ( 0.000 -0.655 -10.142) 10.163 12.885 ( 0.000 -0.012 -8.877) 8.877 14.446 ( -0.000 1.329 15.294) 15.351 14.705 ( -0.000 -0.218 24.761) 24.762 22.375 ( -0.000 -0.389 2.336) 2.368 22.421 ( 0.000 -4.822 2.484) 5.425 23.391 ( 0.000 1.266 -3.550) 3.769 23.468 ( 0.000 -5.951 -4.329) 7.358 24.708 ( 0.000 1.056 -16.500) 16.534 25.161 ( 0.000 -0.176 -1.218) 1.230 25.264 ( -0.000 1.554 -2.393) 2.853 26.541 ( -0.000 4.198 14.255) 14.860 ======================= Grid point 257 (83/90) ======================= q-point: (-0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( -0.000 0.000 8.029) 8.029 2.167 ( -0.000 0.000 8.029) 8.029 2.960 ( 0.000 -0.000 -14.800) 14.800 2.960 ( 0.000 -0.000 -14.800) 14.800 3.884 ( -0.000 0.000 31.686) 31.686 4.049 ( 0.000 -0.000 -23.711) 23.711 4.391 ( 0.000 -0.000 -11.369) 11.369 4.391 ( 0.000 -0.000 -11.369) 11.369 5.118 ( -0.000 0.000 12.619) 12.619 5.518 ( -0.000 0.000 5.109) 5.109 5.518 ( -0.000 0.000 5.109) 5.109 5.943 ( -0.000 0.000 0.784) 0.784 6.580 ( 0.000 -0.000 -12.794) 12.794 6.802 ( -0.000 0.000 4.298) 4.298 7.001 ( 0.000 -0.000 -9.948) 9.948 7.527 ( 0.000 -0.000 -3.404) 3.404 7.527 ( 0.000 -0.000 -3.404) 3.404 8.662 ( -0.000 0.000 8.169) 8.169 8.662 ( -0.000 0.000 8.169) 8.169 8.664 ( -0.000 0.000 16.910) 16.910 10.241 ( -0.000 0.000 6.355) 6.355 10.241 ( -0.000 0.000 6.355) 6.355 11.763 ( 0.000 -0.000 -9.640) 9.640 12.132 ( 0.000 -0.000 -9.383) 9.383 12.132 ( 0.000 -0.000 -9.383) 9.383 12.773 ( 0.000 -0.000 -2.490) 2.490 14.732 ( -0.000 0.000 11.991) 11.991 15.138 ( -0.000 0.000 17.119) 17.119 22.422 ( -0.000 0.000 2.604) 2.604 22.422 ( -0.000 0.000 2.604) 2.604 23.325 ( 0.000 -0.000 -4.085) 4.085 23.325 ( 0.000 -0.000 -4.085) 4.085 24.444 ( 0.000 -0.000 -10.408) 10.408 25.133 ( 0.000 -0.000 -1.074) 1.074 25.261 ( -0.000 0.000 0.357) 0.357 26.815 ( -0.000 0.000 8.406) 8.406 ======================= Grid point 295 (84/90) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -0.000 8.328 0.000) 8.328 2.719 ( 0.000 -4.271 -0.000) 4.271 2.929 ( 0.000 -23.892 -0.000) 23.892 3.272 ( 0.000 -6.250 -0.000) 6.250 3.696 ( -0.000 4.914 0.000) 4.914 4.236 ( 0.000 -7.978 -0.000) 7.978 4.568 ( -0.000 17.759 0.000) 17.759 4.810 ( -0.000 12.133 0.000) 12.133 4.898 ( 0.000 -1.755 -0.000) 1.755 5.106 ( 0.000 -2.330 -0.000) 2.330 5.266 ( -0.000 7.433 0.000) 7.433 5.441 ( 0.000 -2.345 -0.000) 2.345 7.022 ( 0.000 -0.856 -0.000) 0.856 7.028 ( 0.000 -0.786 -0.000) 0.786 7.363 ( -0.000 11.898 0.000) 11.898 7.433 ( -0.000 5.512 0.000) 5.512 7.644 ( -0.000 14.385 0.000) 14.385 7.882 ( 0.000 -1.506 -0.000) 1.506 8.233 ( 0.000 -7.855 -0.000) 7.855 8.431 ( 0.000 -17.213 -0.000) 17.213 9.893 ( -0.000 1.949 0.000) 1.949 10.285 ( 0.000 -16.751 -0.000) 16.751 12.307 ( -0.000 10.889 0.000) 10.889 12.521 ( -0.000 1.321 0.000) 1.321 12.835 ( -0.000 9.251 0.000) 9.251 13.267 ( 0.000 -9.868 -0.000) 9.868 13.848 ( -0.000 2.456 0.000) 2.456 14.000 ( 0.000 -4.165 -0.000) 4.165 22.335 ( 0.000 -0.645 -0.000) 0.645 22.503 ( 0.000 -8.077 -0.000) 8.077 23.427 ( -0.000 2.547 0.000) 2.547 23.757 ( 0.000 -12.457 -0.000) 12.457 25.126 ( -0.000 0.491 0.000) 0.491 25.243 ( 0.000 -4.609 -0.000) 4.609 25.536 ( -0.000 12.850 0.000) 12.850 25.756 ( -0.000 2.513 0.000) 2.513 ======================= Grid point 296 (85/90) ======================= q-point: ( 0.36 -0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( -3.628 -37.155 -0.000) 37.332 1.952 ( 37.155 3.628 0.000) 37.332 3.089 ( -3.982 0.530 0.000) 4.017 3.089 ( -0.530 3.982 0.000) 4.017 3.921 ( -2.431 -14.091 -0.000) 14.299 3.921 ( 14.091 2.431 0.000) 14.299 4.842 ( -10.596 3.397 0.000) 11.128 4.842 ( -3.397 10.596 0.000) 11.128 5.019 ( -4.806 -1.831 -0.000) 5.143 5.019 ( 1.831 4.806 0.000) 5.143 5.374 ( -1.743 1.276 0.000) 2.160 5.374 ( -1.276 1.743 0.000) 2.160 7.015 ( 0.446 -0.466 0.000) 0.645 7.015 ( 0.466 -0.446 -0.000) 0.645 7.491 ( -6.487 6.486 0.000) 9.174 7.491 ( -6.486 6.487 0.000) 9.174 7.905 ( -3.433 1.651 0.000) 3.810 7.905 ( -1.651 3.433 0.000) 3.810 8.126 ( 4.955 -7.244 0.000) 8.777 8.126 ( 7.244 -4.955 0.000) 8.777 10.013 ( -0.921 -8.673 -0.000) 8.722 10.013 ( 8.673 0.921 0.000) 8.722 12.474 ( -6.016 1.539 0.000) 6.210 12.474 ( -1.539 6.016 0.000) 6.210 13.049 ( -0.480 -3.390 0.000) 3.424 13.049 ( 3.390 0.480 0.000) 3.424 13.914 ( -1.157 -1.501 -0.000) 1.895 13.914 ( 1.501 1.157 0.000) 1.895 22.367 ( -0.293 -4.025 -0.000) 4.036 22.367 ( 4.025 0.293 0.000) 4.036 23.550 ( -0.434 -7.479 -0.000) 7.491 23.550 ( 7.479 0.434 0.000) 7.491 25.160 ( 0.455 -2.054 0.000) 2.104 25.160 ( 2.054 -0.455 -0.000) 2.104 25.724 ( -4.939 4.254 0.000) 6.518 25.724 ( -4.254 4.939 0.000) 6.518 ======================= Grid point 303 (86/90) ======================= q-point: ( 0.49 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( -0.000 4.090 10.139) 10.933 2.066 ( 0.000 -34.859 7.361) 35.628 2.968 ( -0.000 2.535 5.838) 6.364 3.624 ( -0.000 2.046 17.172) 17.294 3.642 ( 0.000 1.230 -12.010) 12.073 3.882 ( 0.000 -13.293 6.552) 14.820 4.735 ( -0.000 8.600 -9.769) 13.015 4.816 ( 0.000 0.538 -8.417) 8.435 4.938 ( 0.000 4.187 -19.135) 19.587 5.146 ( -0.000 8.567 8.387) 11.989 5.266 ( -0.000 -2.986 6.807) 7.434 5.678 ( -0.000 1.869 12.014) 12.159 6.949 ( 0.000 -0.735 -4.700) 4.757 7.009 ( 0.000 -1.132 -2.201) 2.475 7.340 ( -0.000 7.055 -10.601) 12.734 7.708 ( 0.000 3.343 -7.312) 8.040 7.811 ( -0.000 2.597 3.890) 4.677 7.948 ( 0.000 -4.932 3.138) 5.846 8.129 ( -0.000 6.422 12.980) 14.482 8.318 ( 0.000 -8.965 11.875) 14.879 9.968 ( -0.000 0.928 4.348) 4.446 10.064 ( 0.000 -8.585 3.975) 9.461 12.388 ( -0.000 7.519 -12.134) 14.275 12.485 ( 0.000 0.648 -5.679) 5.716 12.589 ( 0.000 -2.400 -19.641) 19.787 13.080 ( 0.000 -1.281 -8.630) 8.724 14.119 ( -0.000 2.310 17.215) 17.369 14.198 ( -0.000 -2.502 23.269) 23.403 22.338 ( -0.000 -0.372 1.332) 1.383 22.383 ( 0.000 -4.724 1.313) 4.903 23.449 ( -0.000 1.495 -2.089) 2.569 23.535 ( 0.000 -6.782 -2.320) 7.168 25.018 ( 0.000 -0.784 -11.622) 11.649 25.175 ( 0.000 -0.910 -0.002) 0.910 25.395 ( 0.000 4.181 -12.987) 13.643 26.199 ( -0.000 3.885 19.852) 20.228 ======================= Grid point 310 (87/90) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( -0.000 0.000 14.253) 14.253 1.917 ( -0.000 0.000 14.253) 14.253 3.303 ( -0.000 0.000 24.639) 24.639 3.324 ( 0.000 -0.000 -19.098) 19.098 3.324 ( 0.000 -0.000 -19.098) 19.098 4.526 ( 0.000 -0.000 -23.989) 23.989 4.530 ( -0.000 0.000 39.495) 39.495 4.614 ( 0.000 -0.000 -10.826) 10.826 4.614 ( 0.000 -0.000 -10.826) 10.826 5.398 ( -0.000 0.000 7.115) 7.115 5.398 ( -0.000 0.000 7.115) 7.115 5.878 ( -0.000 0.000 6.040) 6.040 6.802 ( 0.000 -0.000 -9.084) 9.084 6.891 ( 0.000 -0.000 -7.644) 7.644 7.209 ( 0.000 -0.000 -10.937) 10.937 7.611 ( 0.000 -0.000 -5.219) 5.219 7.611 ( 0.000 -0.000 -5.219) 5.219 8.323 ( -0.000 0.000 17.148) 17.148 8.457 ( -0.000 0.000 12.079) 12.079 8.457 ( -0.000 0.000 12.079) 12.079 10.095 ( -0.000 0.000 7.293) 7.293 10.095 ( -0.000 0.000 7.293) 7.293 12.056 ( 0.000 -0.000 -19.839) 19.839 12.332 ( 0.000 -0.000 -9.751) 9.751 12.332 ( 0.000 -0.000 -9.751) 9.751 12.886 ( 0.000 -0.000 -8.455) 8.455 14.454 ( -0.000 0.000 15.653) 15.653 14.709 ( -0.000 0.000 25.345) 25.345 22.371 ( -0.000 0.000 2.341) 2.341 22.371 ( -0.000 0.000 2.341) 2.341 23.405 ( 0.000 -0.000 -3.708) 3.708 23.405 ( 0.000 -0.000 -3.708) 3.708 24.718 ( 0.000 -0.000 -16.124) 16.124 25.158 ( 0.000 -0.000 -1.074) 1.074 25.282 ( 0.000 -0.000 -3.153) 3.153 26.586 ( -0.000 0.000 14.567) 14.567 ======================= Grid point 357 (88/90) ======================= q-point: ( 0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -0.000 4.372 0.000) 4.372 1.989 ( 0.000 -36.740 -0.000) 36.740 3.054 ( -0.000 8.278 0.000) 8.278 3.172 ( 0.000 -3.329 -0.000) 3.329 3.766 ( -0.000 2.160 0.000) 2.160 3.945 ( 0.000 -14.265 -0.000) 14.265 4.874 ( -0.000 11.732 0.000) 11.732 4.963 ( -0.000 3.802 0.000) 3.802 4.994 ( -0.000 6.006 0.000) 6.006 5.068 ( 0.000 -1.363 -0.000) 1.363 5.371 ( -0.000 2.784 0.000) 2.784 5.405 ( 0.000 -1.195 -0.000) 1.195 7.009 ( 0.000 -0.418 -0.000) 0.418 7.012 ( 0.000 -0.650 -0.000) 0.650 7.568 ( -0.000 7.770 0.000) 7.770 7.581 ( -0.000 9.305 0.000) 9.305 7.888 ( -0.000 1.297 0.000) 1.297 7.889 ( -0.000 9.061 0.000) 9.061 8.078 ( 0.000 -7.190 -0.000) 7.190 8.104 ( 0.000 -14.570 -0.000) 14.570 9.924 ( -0.000 1.046 0.000) 1.046 10.024 ( 0.000 -8.811 -0.000) 8.811 12.484 ( -0.000 6.285 0.000) 6.285 12.542 ( -0.000 0.720 0.000) 0.720 12.974 ( -0.000 4.475 0.000) 4.475 13.090 ( 0.000 -6.789 -0.000) 6.789 13.893 ( -0.000 1.665 0.000) 1.665 13.933 ( 0.000 -2.306 -0.000) 2.306 22.325 ( 0.000 -0.354 -0.000) 0.354 22.370 ( 0.000 -4.738 -0.000) 4.738 23.470 ( -0.000 1.573 0.000) 1.573 23.558 ( 0.000 -6.940 -0.000) 6.940 25.131 ( -0.000 0.144 0.000) 0.144 25.163 ( 0.000 -2.938 -0.000) 2.938 25.743 ( -0.000 7.241 0.000) 7.241 25.800 ( -0.000 1.675 0.000) 1.675 ======================= Grid point 364 (89/90) ======================= q-point: (-0.44 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( -0.000 0.000 9.892) 9.892 1.666 ( -0.000 0.000 9.892) 9.892 2.988 ( -0.000 0.000 5.154) 5.154 3.653 ( 0.000 -0.000 -12.781) 12.781 3.653 ( 0.000 -0.000 -12.781) 12.781 3.735 ( -0.000 0.000 37.541) 37.541 4.820 ( 0.000 -0.000 -10.128) 10.128 4.820 ( 0.000 -0.000 -10.128) 10.128 4.989 ( 0.000 -0.000 -22.194) 22.194 5.233 ( -0.000 0.000 9.478) 9.478 5.233 ( -0.000 0.000 9.478) 9.478 5.697 ( -0.000 0.000 12.265) 12.265 6.939 ( 0.000 -0.000 -4.933) 4.933 6.998 ( 0.000 -0.000 -2.674) 2.674 7.438 ( 0.000 -0.000 -12.162) 12.162 7.743 ( 0.000 -0.000 -8.169) 8.169 7.743 ( 0.000 -0.000 -8.169) 8.169 7.992 ( -0.000 0.000 15.895) 15.895 8.200 ( -0.000 0.000 13.202) 13.202 8.200 ( -0.000 0.000 13.202) 13.202 9.977 ( -0.000 0.000 4.231) 4.231 9.977 ( -0.000 0.000 4.231) 4.231 12.491 ( 0.000 -0.000 -5.756) 5.756 12.491 ( 0.000 -0.000 -5.756) 5.756 12.531 ( 0.000 -0.000 -26.791) 26.791 13.071 ( 0.000 -0.000 -7.961) 7.961 14.132 ( -0.000 0.000 15.848) 15.848 14.183 ( -0.000 0.000 25.094) 25.094 22.334 ( -0.000 0.000 1.316) 1.316 22.334 ( -0.000 0.000 1.316) 1.316 23.465 ( 0.000 -0.000 -2.171) 2.171 23.465 ( 0.000 -0.000 -2.171) 2.171 25.009 ( 0.000 -0.000 -10.692) 10.692 25.166 ( -0.000 0.000 0.466) 0.466 25.438 ( 0.000 -0.000 -14.143) 14.143 26.241 ( -0.000 0.000 19.862) 19.862 ======================= Grid point 419 (90/90) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -0.000 0.000 0.000) 0.000 1.562 ( -0.000 0.000 0.000) 0.000 3.139 ( -0.000 0.000 0.000) 0.000 3.139 ( -0.000 0.000 0.000) 0.000 3.788 ( -0.000 0.000 0.000) 0.000 3.788 ( -0.000 0.000 0.000) 0.000 5.002 ( 0.000 -0.000 -0.000) 0.000 5.002 ( -0.000 0.000 0.000) 0.000 5.054 ( -0.000 0.000 0.000) 0.000 5.054 ( -0.000 0.000 0.000) 0.000 5.393 ( -0.000 0.000 0.000) 0.000 5.393 ( -0.000 0.000 0.000) 0.000 7.005 ( -0.000 0.000 0.000) 0.000 7.005 ( -0.000 0.000 0.000) 0.000 7.696 ( -0.000 0.000 0.000) 0.000 7.696 ( -0.000 0.000 0.000) 0.000 7.906 ( 0.000 -0.000 -0.000) 0.000 7.906 ( -0.000 0.000 0.000) 0.000 7.984 ( 0.000 -0.000 -0.000) 0.000 7.984 ( -0.000 0.000 0.000) 0.000 9.934 ( -0.000 0.000 0.000) 0.000 9.934 ( -0.000 0.000 0.000) 0.000 12.550 ( -0.000 0.000 0.000) 0.000 12.550 ( -0.000 0.000 0.000) 0.000 13.018 ( -0.000 0.000 0.000) 0.000 13.018 ( -0.000 0.000 0.000) 0.000 13.910 ( -0.000 0.000 0.000) 0.000 13.910 ( -0.000 0.000 0.000) 0.000 22.321 ( -0.000 0.000 0.000) 0.000 22.321 ( -0.000 0.000 0.000) 0.000 23.487 ( -0.000 0.000 0.000) 0.000 23.487 ( -0.000 0.000 0.000) 0.000 25.133 ( -0.000 0.000 0.000) 0.000 25.133 ( -0.000 0.000 0.000) 0.000 25.818 ( -0.000 0.000 0.000) 0.000 25.818 ( -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 3/28224 10.0 12334.264 12334.264 17498.956 0.000 -0.000 -0.000 3/28224 20.0 1908.383 1908.383 2162.839 0.000 -0.000 -0.000 3/28224 30.0 596.525 596.525 653.264 0.000 -0.000 -0.000 3/28224 40.0 294.729 294.729 319.685 0.000 -0.000 0.000 3/28224 50.0 177.806 177.806 193.971 0.000 -0.000 0.000 3/28224 60.0 120.966 120.966 133.197 0.000 -0.000 0.000 3/28224 70.0 89.282 89.282 99.085 0.000 -0.000 0.000 3/28224 80.0 69.803 69.803 77.888 0.000 -0.000 0.000 3/28224 90.0 56.911 56.911 63.717 0.000 -0.000 0.000 3/28224 100.0 47.876 47.876 53.709 0.000 -0.000 0.000 3/28224 110.0 41.253 41.253 46.334 0.000 -0.000 0.000 3/28224 120.0 36.219 36.219 40.711 0.000 -0.000 0.000 3/28224 130.0 32.277 32.277 36.302 0.000 -0.000 0.000 3/28224 140.0 29.115 29.115 32.765 0.000 -0.000 0.000 3/28224 150.0 26.526 26.526 29.870 0.000 -0.000 0.000 3/28224 160.0 24.369 24.369 27.461 0.000 -0.000 0.000 3/28224 170.0 22.545 22.545 25.427 0.000 -0.000 0.000 3/28224 180.0 20.983 20.983 23.688 0.000 -0.000 0.000 3/28224 190.0 19.631 19.631 22.185 0.000 -0.000 0.000 3/28224 200.0 18.448 18.448 20.873 0.000 -0.000 0.000 3/28224 210.0 17.406 17.406 19.718 0.000 -0.000 0.000 3/28224 220.0 16.480 16.480 18.693 0.000 -0.000 0.000 3/28224 230.0 15.652 15.652 17.777 0.000 -0.000 0.000 3/28224 240.0 14.906 14.906 16.954 0.000 -0.000 0.000 3/28224 250.0 14.232 14.232 16.209 0.000 -0.000 0.000 3/28224 260.0 13.619 13.619 15.532 0.000 -0.000 0.000 3/28224 270.0 13.059 13.059 14.913 0.000 -0.000 0.000 3/28224 280.0 12.545 12.545 14.346 0.000 -0.000 0.000 3/28224 290.0 12.072 12.072 13.823 0.000 -0.000 0.000 3/28224 300.0 11.635 11.635 13.340 0.000 -0.000 0.000 3/28224 310.0 11.229 11.229 12.892 0.000 -0.000 0.000 3/28224 320.0 10.853 10.853 12.475 0.000 -0.000 0.000 3/28224 330.0 10.501 10.501 12.086 0.000 -0.000 0.000 3/28224 340.0 10.173 10.173 11.722 0.000 -0.000 0.000 3/28224 350.0 9.866 9.866 11.381 0.000 -0.000 0.000 3/28224 360.0 9.577 9.577 11.060 0.000 -0.000 0.000 3/28224 370.0 9.305 9.305 10.757 0.000 -0.000 0.000 3/28224 380.0 9.049 9.049 10.472 0.000 -0.000 0.000 3/28224 390.0 8.807 8.807 10.202 0.000 -0.000 0.000 3/28224 400.0 8.578 8.578 9.946 0.000 -0.000 0.000 3/28224 410.0 8.361 8.361 9.703 0.000 -0.000 0.000 3/28224 420.0 8.155 8.155 9.472 0.000 -0.000 0.000 3/28224 430.0 7.959 7.959 9.253 0.000 -0.000 0.000 3/28224 440.0 7.772 7.772 9.044 0.000 -0.000 0.000 3/28224 450.0 7.595 7.595 8.844 0.000 -0.000 0.000 3/28224 460.0 7.425 7.425 8.653 0.000 -0.000 0.000 3/28224 470.0 7.263 7.263 8.470 0.000 -0.000 0.000 3/28224 480.0 7.109 7.109 8.296 0.000 -0.000 0.000 3/28224 490.0 6.960 6.960 8.128 0.000 -0.000 0.000 3/28224 500.0 6.818 6.818 7.967 0.000 -0.000 0.000 3/28224 510.0 6.682 6.682 7.813 0.000 -0.000 0.000 3/28224 520.0 6.551 6.551 7.664 0.000 -0.000 0.000 3/28224 530.0 6.426 6.426 7.522 0.000 -0.000 0.000 3/28224 540.0 6.305 6.305 7.384 0.000 -0.000 0.000 3/28224 550.0 6.188 6.188 7.252 0.000 -0.000 0.000 3/28224 560.0 6.076 6.076 7.124 0.000 -0.000 0.000 3/28224 570.0 5.968 5.968 7.001 0.000 -0.000 0.000 3/28224 580.0 5.864 5.864 6.882 0.000 -0.000 0.000 3/28224 590.0 5.764 5.764 6.767 0.000 -0.000 0.000 3/28224 600.0 5.666 5.666 6.656 0.000 -0.000 0.000 3/28224 610.0 5.573 5.573 6.548 0.000 -0.000 0.000 3/28224 620.0 5.482 5.482 6.444 0.000 -0.000 0.000 3/28224 630.0 5.394 5.394 6.343 0.000 -0.000 0.000 3/28224 640.0 5.309 5.309 6.245 0.000 -0.000 0.000 3/28224 650.0 5.227 5.227 6.151 0.000 -0.000 0.000 3/28224 660.0 5.147 5.147 6.059 0.000 -0.000 0.000 3/28224 670.0 5.069 5.069 5.970 0.000 -0.000 0.000 3/28224 680.0 4.994 4.994 5.883 0.000 -0.000 0.000 3/28224 690.0 4.921 4.921 5.799 0.000 -0.000 0.000 3/28224 700.0 4.851 4.851 5.718 0.000 -0.000 0.000 3/28224 710.0 4.782 4.782 5.638 0.000 -0.000 0.000 3/28224 720.0 4.715 4.715 5.561 0.000 -0.000 0.000 3/28224 730.0 4.650 4.650 5.486 0.000 -0.000 0.000 3/28224 740.0 4.587 4.587 5.413 0.000 -0.000 0.000 3/28224 750.0 4.526 4.526 5.342 0.000 -0.000 0.000 3/28224 760.0 4.466 4.466 5.272 0.000 -0.000 0.000 3/28224 770.0 4.408 4.408 5.205 0.000 -0.000 0.000 3/28224 780.0 4.351 4.351 5.139 0.000 -0.000 0.000 3/28224 790.0 4.296 4.296 5.075 0.000 -0.000 0.000 3/28224 800.0 4.242 4.242 5.012 0.000 -0.000 0.000 3/28224 810.0 4.189 4.189 4.951 0.000 -0.000 0.000 3/28224 820.0 4.138 4.138 4.891 0.000 -0.000 0.000 3/28224 830.0 4.088 4.088 4.833 0.000 -0.000 0.000 3/28224 840.0 4.039 4.039 4.776 0.000 -0.000 0.000 3/28224 850.0 3.991 3.991 4.721 0.000 -0.000 0.000 3/28224 860.0 3.945 3.945 4.667 0.000 -0.000 0.000 3/28224 870.0 3.899 3.899 4.614 0.000 -0.000 0.000 3/28224 880.0 3.855 3.855 4.562 0.000 -0.000 0.000 3/28224 890.0 3.811 3.811 4.511 0.000 -0.000 0.000 3/28224 900.0 3.769 3.769 4.462 0.000 -0.000 0.000 3/28224 910.0 3.728 3.728 4.413 0.000 -0.000 0.000 3/28224 920.0 3.687 3.687 4.366 0.000 -0.000 0.000 3/28224 930.0 3.647 3.647 4.320 0.000 -0.000 0.000 3/28224 940.0 3.608 3.608 4.274 0.000 -0.000 0.000 3/28224 950.0 3.570 3.570 4.230 0.000 -0.000 0.000 3/28224 960.0 3.533 3.533 4.186 0.000 -0.000 0.000 3/28224 970.0 3.497 3.497 4.143 0.000 -0.000 0.000 3/28224 980.0 3.461 3.461 4.102 0.000 -0.000 0.000 3/28224 990.0 3.426 3.426 4.061 0.000 -0.000 0.000 3/28224 1000.0 3.392 3.392 4.020 0.000 -0.000 0.000 3/28224 Thermal conductivity related properties were written into "kappa-m17112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:28:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|