----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:58:34]------------------------- Compiled with OpenMP support (max 32 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 -3.520352435000000 3.520352435000000 3.135046420000000 b 3.520352435000000 -3.520352435000000 3.135046420000000 c 3.520352435000000 3.520352435000000 -3.135046420000000 Atomic positions (fractional): *1 O 0.74447733968131 0.42651370806273 0.31796363161858 15.999 2 O 0.17651370806273 0.99447733968131 0.81796363161858 15.999 3 O 0.17651370806273 0.35855007644415 0.18203636838142 15.999 4 O 0.10855007644415 0.42651370806273 0.68203636838142 15.999 5 O 0.57348629193727 0.25552266031869 0.68203636838142 15.999 6 O 0.00552266031869 0.82348629193727 0.18203636838142 15.999 7 O 0.64144992355585 0.82348629193727 0.81796363161858 15.999 8 O 0.57348629193727 0.89144992355585 0.31796363161858 15.999 *9 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 10 As 0.75000000000000 0.25000000000000 0.50000000000000 74.922 *11 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 12 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.040704870000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.040704870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.270092840000000 Atomic positions (fractional): *1 O 0.00000000000000 0.31796363161858 0.42651370806273 15.999 > 1 2 O 0.31796363161858 0.50000000000000 0.67651370806273 15.999 > 2 3 O 0.68203636838142 0.50000000000000 0.67651370806273 15.999 > 3 4 O 0.50000000000000 0.18203636838142 0.92651370806273 15.999 > 4 5 O 0.18203636838142 0.50000000000000 0.07348629193727 15.999 > 5 6 O 0.00000000000000 0.18203636838142 0.82348629193727 15.999 > 6 7 O 0.00000000000000 0.81796363161858 0.82348629193727 15.999 > 7 8 O 0.31796363161858 0.00000000000000 0.57348629193727 15.999 > 8 9 O 0.50000000000000 0.81796363161858 0.92651370806273 15.999 > 1 10 O 0.81796363161858 0.00000000000000 0.17651370806273 15.999 > 2 11 O 0.18203636838142 0.00000000000000 0.17651370806273 15.999 > 3 12 O 0.00000000000000 0.68203636838142 0.42651370806273 15.999 > 4 13 O 0.68203636838142 0.00000000000000 0.57348629193727 15.999 > 5 14 O 0.50000000000000 0.68203636838142 0.32348629193727 15.999 > 6 15 O 0.50000000000000 0.31796363161858 0.32348629193727 15.999 > 7 16 O 0.81796363161858 0.50000000000000 0.07348629193727 15.999 > 8 *17 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 9 18 As 0.50000000000000 0.00000000000000 0.75000000000000 74.922 > 10 19 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 9 20 As 0.00000000000000 0.50000000000000 0.25000000000000 74.922 > 10 *21 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 11 22 Dy 0.00000000000000 0.50000000000000 0.75000000000000 162.500 > 12 23 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 11 24 Dy 0.50000000000000 0.00000000000000 0.25000000000000 162.500 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.040704870000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.040704870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.540185680000000 Atomic positions (fractional): *1 O 0.00000000000000 0.31796363161858 0.21325685403137 15.999 > 1 2 O 0.00000000000000 0.31796363161858 0.71325685403137 15.999 > 1 3 O 0.31796363161858 0.50000000000000 0.33825685403137 15.999 > 2 4 O 0.31796363161858 0.50000000000000 0.83825685403137 15.999 > 2 5 O 0.68203636838142 0.50000000000000 0.33825685403137 15.999 > 3 6 O 0.68203636838142 0.50000000000000 0.83825685403137 15.999 > 3 7 O 0.50000000000000 0.18203636838142 0.46325685403137 15.999 > 4 8 O 0.50000000000000 0.18203636838142 0.96325685403137 15.999 > 4 9 O 0.18203636838142 0.50000000000000 0.03674314596863 15.999 > 5 10 O 0.18203636838142 0.50000000000000 0.53674314596863 15.999 > 5 11 O 0.00000000000000 0.18203636838142 0.41174314596863 15.999 > 6 12 O 0.00000000000000 0.18203636838142 0.91174314596863 15.999 > 6 13 O 0.00000000000000 0.81796363161858 0.41174314596863 15.999 > 7 14 O 0.00000000000000 0.81796363161858 0.91174314596863 15.999 > 7 15 O 0.31796363161858 0.00000000000000 0.28674314596863 15.999 > 8 16 O 0.31796363161858 0.00000000000000 0.78674314596863 15.999 > 8 17 O 0.50000000000000 0.81796363161858 0.46325685403137 15.999 > 1 18 O 0.50000000000000 0.81796363161858 0.96325685403137 15.999 > 1 19 O 0.81796363161858 0.00000000000000 0.08825685403137 15.999 > 2 20 O 0.81796363161858 0.00000000000000 0.58825685403137 15.999 > 2 21 O 0.18203636838142 0.00000000000000 0.08825685403137 15.999 > 3 22 O 0.18203636838142 0.00000000000000 0.58825685403137 15.999 > 3 23 O 0.00000000000000 0.68203636838142 0.21325685403137 15.999 > 4 24 O 0.00000000000000 0.68203636838142 0.71325685403137 15.999 > 4 25 O 0.68203636838142 0.00000000000000 0.28674314596863 15.999 > 5 26 O 0.68203636838142 0.00000000000000 0.78674314596863 15.999 > 5 27 O 0.50000000000000 0.68203636838142 0.16174314596863 15.999 > 6 28 O 0.50000000000000 0.68203636838142 0.66174314596863 15.999 > 6 29 O 0.50000000000000 0.31796363161858 0.16174314596863 15.999 > 7 30 O 0.50000000000000 0.31796363161858 0.66174314596863 15.999 > 7 31 O 0.81796363161858 0.50000000000000 0.03674314596863 15.999 > 8 32 O 0.81796363161858 0.50000000000000 0.53674314596863 15.999 > 8 *33 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 9 34 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 9 35 As 0.50000000000000 0.00000000000000 0.37500000000000 74.922 > 10 36 As 0.50000000000000 0.00000000000000 0.87500000000000 74.922 > 10 37 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 9 38 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 9 39 As 0.00000000000000 0.50000000000000 0.12500000000000 74.922 > 10 40 As 0.00000000000000 0.50000000000000 0.62500000000000 74.922 > 10 *41 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 > 11 42 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 > 11 43 Dy 0.00000000000000 0.50000000000000 0.37500000000000 162.500 > 12 44 Dy 0.00000000000000 0.50000000000000 0.87500000000000 162.500 > 12 45 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 11 46 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 > 11 47 Dy 0.50000000000000 0.00000000000000 0.12500000000000 162.500 > 12 48 Dy 0.50000000000000 0.00000000000000 0.62500000000000 162.500 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4564656 0.0000000 0.0000000 0.0000000 3.4564656 0.0000000 0.0000000 0.0000000 3.9425334 -------------------------- Born effective charges -------------------------- 1 O -1.0480929 0.0000000 0.0000000 0.0000000 -2.6084946 0.5057302 0.0000000 0.4150327 -2.1106283 2 O -2.6084946 0.0000000 0.5057302 0.0000000 -1.0480929 0.0000000 0.4150327 0.0000000 -2.1106283 3 O -2.6084946 0.0000000 -0.5057302 0.0000000 -1.0480929 0.0000000 -0.4150327 0.0000000 -2.1106283 4 O -1.0480929 0.0000000 0.0000000 0.0000000 -2.6084946 -0.5057302 0.0000000 -0.4150327 -2.1106283 5 O -2.6084946 0.0000000 0.5057302 0.0000000 -1.0480929 0.0000000 0.4150327 0.0000000 -2.1106283 6 O -1.0480929 0.0000000 0.0000000 0.0000000 -2.6084946 0.5057302 0.0000000 0.4150327 -2.1106283 7 O -1.0480929 0.0000000 0.0000000 0.0000000 -2.6084946 -0.5057302 0.0000000 -0.4150327 -2.1106283 8 O -2.6084946 0.0000000 -0.5057302 0.0000000 -1.0480929 0.0000000 -0.4150327 0.0000000 -2.1106283 9 As 3.3116357 0.0000000 0.0000000 0.0000000 3.3116357 0.0000000 0.0000000 0.0000000 4.2391214 10 As 3.3116357 0.0000000 0.0000000 0.0000000 3.3116357 0.0000000 0.0000000 0.0000000 4.2391214 11 Dy 4.0015395 0.0000000 0.0000000 0.0000000 4.0015395 0.0000000 0.0000000 0.0000000 4.2033920 12 Dy 4.0015395 0.0000000 0.0000000 0.0000000 4.0015395 0.0000000 0.0000000 0.0000000 4.2033920 ---------------------------------------------------------------------------- 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: 0.043 Solver_block: 160 / 160 - Time: 0.021 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.066 --------------------------------- 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 20:58:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:58:39]------------------------- Compiled with OpenMP support (max 32 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 -3.520352435000000 3.520352435000000 3.135046420000000 b 3.520352435000000 -3.520352435000000 3.135046420000000 c 3.520352435000000 3.520352435000000 -3.135046420000000 Atomic positions (fractional): 1 O 0.74447733968131 0.42651370806273 0.31796363161858 15.999 2 O 0.17651370806273 0.99447733968131 0.81796363161858 15.999 3 O 0.17651370806273 0.35855007644415 0.18203636838142 15.999 4 O 0.10855007644415 0.42651370806273 0.68203636838142 15.999 5 O 0.57348629193727 0.25552266031869 0.68203636838142 15.999 6 O 0.00552266031869 0.82348629193727 0.18203636838142 15.999 7 O 0.64144992355585 0.82348629193727 0.81796363161858 15.999 8 O 0.57348629193727 0.89144992355585 0.31796363161858 15.999 9 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 10 As 0.75000000000000 0.25000000000000 0.50000000000000 74.922 11 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 12 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.040704870000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.040704870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.540185680000000 Atomic positions (fractional): 1 O 0.00000000000000 0.31796363161858 0.21325685403137 15.999 > 1 2 O 0.00000000000000 0.31796363161858 0.71325685403137 15.999 > 1 3 O 0.31796363161858 0.50000000000000 0.33825685403137 15.999 > 3 4 O 0.31796363161858 0.50000000000000 0.83825685403137 15.999 > 3 5 O 0.68203636838142 0.50000000000000 0.33825685403137 15.999 > 5 6 O 0.68203636838142 0.50000000000000 0.83825685403137 15.999 > 5 7 O 0.50000000000000 0.18203636838142 0.46325685403137 15.999 > 7 8 O 0.50000000000000 0.18203636838142 0.96325685403137 15.999 > 7 9 O 0.18203636838142 0.50000000000000 0.03674314596863 15.999 > 9 10 O 0.18203636838142 0.50000000000000 0.53674314596863 15.999 > 9 11 O 0.00000000000000 0.18203636838142 0.41174314596863 15.999 > 11 12 O 0.00000000000000 0.18203636838142 0.91174314596863 15.999 > 11 13 O 0.00000000000000 0.81796363161858 0.41174314596863 15.999 > 13 14 O 0.00000000000000 0.81796363161858 0.91174314596863 15.999 > 13 15 O 0.31796363161858 0.00000000000000 0.28674314596863 15.999 > 15 16 O 0.31796363161858 0.00000000000000 0.78674314596863 15.999 > 15 17 O 0.50000000000000 0.81796363161858 0.46325685403137 15.999 > 1 18 O 0.50000000000000 0.81796363161858 0.96325685403137 15.999 > 1 19 O 0.81796363161858 0.00000000000000 0.08825685403137 15.999 > 3 20 O 0.81796363161858 0.00000000000000 0.58825685403137 15.999 > 3 21 O 0.18203636838142 0.00000000000000 0.08825685403137 15.999 > 5 22 O 0.18203636838142 0.00000000000000 0.58825685403137 15.999 > 5 23 O 0.00000000000000 0.68203636838142 0.21325685403137 15.999 > 7 24 O 0.00000000000000 0.68203636838142 0.71325685403137 15.999 > 7 25 O 0.68203636838142 0.00000000000000 0.28674314596863 15.999 > 9 26 O 0.68203636838142 0.00000000000000 0.78674314596863 15.999 > 9 27 O 0.50000000000000 0.68203636838142 0.16174314596863 15.999 > 11 28 O 0.50000000000000 0.68203636838142 0.66174314596863 15.999 > 11 29 O 0.50000000000000 0.31796363161858 0.16174314596863 15.999 > 13 30 O 0.50000000000000 0.31796363161858 0.66174314596863 15.999 > 13 31 O 0.81796363161858 0.50000000000000 0.03674314596863 15.999 > 15 32 O 0.81796363161858 0.50000000000000 0.53674314596863 15.999 > 15 33 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 33 34 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 33 35 As 0.50000000000000 0.00000000000000 0.37500000000000 74.922 > 35 36 As 0.50000000000000 0.00000000000000 0.87500000000000 74.922 > 35 37 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 33 38 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 33 39 As 0.00000000000000 0.50000000000000 0.12500000000000 74.922 > 35 40 As 0.00000000000000 0.50000000000000 0.62500000000000 74.922 > 35 41 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 > 41 42 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 > 41 43 Dy 0.00000000000000 0.50000000000000 0.37500000000000 162.500 > 43 44 Dy 0.00000000000000 0.50000000000000 0.87500000000000 162.500 > 43 45 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 41 46 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 > 41 47 Dy 0.50000000000000 0.00000000000000 0.12500000000000 162.500 > 43 48 Dy 0.50000000000000 0.00000000000000 0.62500000000000 162.500 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4564656 0.0000000 0.0000000 0.0000000 3.4564656 0.0000000 0.0000000 0.0000000 3.9425334 -------------------------- Born effective charges -------------------------- 1 O -1.0480929 0.0000000 0.0000000 0.0000000 -2.6084946 0.5057302 0.0000000 0.4150327 -2.1106283 2 O -2.6084946 0.0000000 0.5057302 0.0000000 -1.0480929 0.0000000 0.4150327 0.0000000 -2.1106283 3 O -2.6084946 0.0000000 -0.5057302 0.0000000 -1.0480929 0.0000000 -0.4150327 0.0000000 -2.1106283 4 O -1.0480929 0.0000000 0.0000000 0.0000000 -2.6084946 -0.5057302 0.0000000 -0.4150327 -2.1106283 5 O -2.6084946 0.0000000 0.5057302 0.0000000 -1.0480929 0.0000000 0.4150327 0.0000000 -2.1106283 6 O -1.0480929 0.0000000 0.0000000 0.0000000 -2.6084946 0.5057302 0.0000000 0.4150327 -2.1106283 7 O -1.0480929 0.0000000 0.0000000 0.0000000 -2.6084946 -0.5057302 0.0000000 -0.4150327 -2.1106283 8 O -2.6084946 0.0000000 -0.5057302 0.0000000 -1.0480929 0.0000000 -0.4150327 0.0000000 -2.1106283 9 As 3.3116357 0.0000000 0.0000000 0.0000000 3.3116357 0.0000000 0.0000000 0.0000000 4.2391214 10 As 3.3116357 0.0000000 0.0000000 0.0000000 3.3116357 0.0000000 0.0000000 0.0000000 4.2391214 11 Dy 4.0015395 0.0000000 0.0000000 0.0000000 4.0015395 0.0000000 0.0000000 0.0000000 4.2033920 12 Dy 4.0015395 0.0000000 0.0000000 0.0000000 4.0015395 0.0000000 0.0000000 0.0000000 4.2033920 ---------------------------------------------------------------------------- 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: 0.00000005 (xzx) 0.00000005 (xzx) 0.00000005 (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 20:58:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:58:42]------------------------- Compiled with OpenMP support (max 32 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 -3.520352435000000 3.520352435000000 3.135046420000000 b 3.520352435000000 -3.520352435000000 3.135046420000000 c 3.520352435000000 3.520352435000000 -3.135046420000000 Atomic positions (fractional): 1 O 0.74447733968131 0.42651370806273 0.31796363161858 15.999 2 O 0.17651370806273 0.99447733968131 0.81796363161858 15.999 3 O 0.17651370806273 0.35855007644415 0.18203636838142 15.999 4 O 0.10855007644415 0.42651370806273 0.68203636838142 15.999 5 O 0.57348629193727 0.25552266031869 0.68203636838142 15.999 6 O 0.00552266031869 0.82348629193727 0.18203636838142 15.999 7 O 0.64144992355585 0.82348629193727 0.81796363161858 15.999 8 O 0.57348629193727 0.89144992355585 0.31796363161858 15.999 9 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 10 As 0.75000000000000 0.25000000000000 0.50000000000000 74.922 11 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 12 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.040704870000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.040704870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.540185680000000 Atomic positions (fractional): 1 O 0.00000000000000 0.31796363161858 0.21325685403137 15.999 > 1 2 O 0.00000000000000 0.31796363161858 0.71325685403137 15.999 > 1 3 O 0.31796363161858 0.50000000000000 0.33825685403137 15.999 > 3 4 O 0.31796363161858 0.50000000000000 0.83825685403137 15.999 > 3 5 O 0.68203636838142 0.50000000000000 0.33825685403137 15.999 > 5 6 O 0.68203636838142 0.50000000000000 0.83825685403137 15.999 > 5 7 O 0.50000000000000 0.18203636838142 0.46325685403137 15.999 > 7 8 O 0.50000000000000 0.18203636838142 0.96325685403137 15.999 > 7 9 O 0.18203636838142 0.50000000000000 0.03674314596863 15.999 > 9 10 O 0.18203636838142 0.50000000000000 0.53674314596863 15.999 > 9 11 O 0.00000000000000 0.18203636838142 0.41174314596863 15.999 > 11 12 O 0.00000000000000 0.18203636838142 0.91174314596863 15.999 > 11 13 O 0.00000000000000 0.81796363161858 0.41174314596863 15.999 > 13 14 O 0.00000000000000 0.81796363161858 0.91174314596863 15.999 > 13 15 O 0.31796363161858 0.00000000000000 0.28674314596863 15.999 > 15 16 O 0.31796363161858 0.00000000000000 0.78674314596863 15.999 > 15 17 O 0.50000000000000 0.81796363161858 0.46325685403137 15.999 > 1 18 O 0.50000000000000 0.81796363161858 0.96325685403137 15.999 > 1 19 O 0.81796363161858 0.00000000000000 0.08825685403137 15.999 > 3 20 O 0.81796363161858 0.00000000000000 0.58825685403137 15.999 > 3 21 O 0.18203636838142 0.00000000000000 0.08825685403137 15.999 > 5 22 O 0.18203636838142 0.00000000000000 0.58825685403137 15.999 > 5 23 O 0.00000000000000 0.68203636838142 0.21325685403137 15.999 > 7 24 O 0.00000000000000 0.68203636838142 0.71325685403137 15.999 > 7 25 O 0.68203636838142 0.00000000000000 0.28674314596863 15.999 > 9 26 O 0.68203636838142 0.00000000000000 0.78674314596863 15.999 > 9 27 O 0.50000000000000 0.68203636838142 0.16174314596863 15.999 > 11 28 O 0.50000000000000 0.68203636838142 0.66174314596863 15.999 > 11 29 O 0.50000000000000 0.31796363161858 0.16174314596863 15.999 > 13 30 O 0.50000000000000 0.31796363161858 0.66174314596863 15.999 > 13 31 O 0.81796363161858 0.50000000000000 0.03674314596863 15.999 > 15 32 O 0.81796363161858 0.50000000000000 0.53674314596863 15.999 > 15 33 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 33 34 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 33 35 As 0.50000000000000 0.00000000000000 0.37500000000000 74.922 > 35 36 As 0.50000000000000 0.00000000000000 0.87500000000000 74.922 > 35 37 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 33 38 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 33 39 As 0.00000000000000 0.50000000000000 0.12500000000000 74.922 > 35 40 As 0.00000000000000 0.50000000000000 0.62500000000000 74.922 > 35 41 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 > 41 42 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 > 41 43 Dy 0.00000000000000 0.50000000000000 0.37500000000000 162.500 > 43 44 Dy 0.00000000000000 0.50000000000000 0.87500000000000 162.500 > 43 45 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 41 46 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 > 41 47 Dy 0.50000000000000 0.00000000000000 0.12500000000000 162.500 > 43 48 Dy 0.50000000000000 0.00000000000000 0.62500000000000 162.500 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4564656 0.0000000 0.0000000 0.0000000 3.4564656 0.0000000 0.0000000 0.0000000 3.9425334 -------------------------- Born effective charges -------------------------- 1 O -1.0480929 0.0000000 0.0000000 0.0000000 -2.6084946 0.5057302 0.0000000 0.4150327 -2.1106283 2 O -2.6084946 0.0000000 0.5057302 0.0000000 -1.0480929 0.0000000 0.4150327 0.0000000 -2.1106283 3 O -2.6084946 0.0000000 -0.5057302 0.0000000 -1.0480929 0.0000000 -0.4150327 0.0000000 -2.1106283 4 O -1.0480929 0.0000000 0.0000000 0.0000000 -2.6084946 -0.5057302 0.0000000 -0.4150327 -2.1106283 5 O -2.6084946 0.0000000 0.5057302 0.0000000 -1.0480929 0.0000000 0.4150327 0.0000000 -2.1106283 6 O -1.0480929 0.0000000 0.0000000 0.0000000 -2.6084946 0.5057302 0.0000000 0.4150327 -2.1106283 7 O -1.0480929 0.0000000 0.0000000 0.0000000 -2.6084946 -0.5057302 0.0000000 -0.4150327 -2.1106283 8 O -2.6084946 0.0000000 -0.5057302 0.0000000 -1.0480929 0.0000000 -0.4150327 0.0000000 -2.1106283 9 As 3.3116357 0.0000000 0.0000000 0.0000000 3.3116357 0.0000000 0.0000000 0.0000000 4.2391214 10 As 3.3116357 0.0000000 0.0000000 0.0000000 3.3116357 0.0000000 0.0000000 0.0000000 4.2391214 11 Dy 4.0015395 0.0000000 0.0000000 0.0000000 4.0015395 0.0000000 0.0000000 0.0000000 4.2033920 12 Dy 4.0015395 0.0000000 0.0000000 0.0000000 4.0015395 0.0000000 0.0000000 0.0000000 4.2033920 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (xzx) 0.00000005 (xzx) 0.00000005 (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 5.20e-05 5.20e-05 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 2.604 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.268 ( -0.000 -0.000 0.000) 0.000 3.903 ( -0.000 0.000 0.000) 0.000 4.656 ( 0.000 -0.000 0.000) 0.000 4.656 ( -0.000 0.000 0.000) 0.000 5.344 ( 0.000 0.000 0.000) 0.000 5.344 ( -0.000 0.000 0.000) 0.000 5.727 ( 0.000 -0.000 0.000) 0.000 6.407 ( 0.000 0.000 0.000) 0.000 6.964 ( 0.000 0.000 0.000) 0.000 7.168 ( 0.000 0.000 0.000) 0.000 7.234 ( 0.000 -0.000 -0.000) 0.000 7.234 ( 0.000 -0.000 -0.000) 0.000 8.788 ( -0.000 0.000 0.000) 0.000 8.788 ( -0.000 0.000 0.000) 0.000 9.674 ( -0.000 -0.000 0.000) 0.000 9.674 ( -0.000 0.000 0.000) 0.000 9.689 ( 0.000 -0.000 -0.000) 0.000 11.687 ( 0.000 0.000 -0.000) 0.000 12.414 ( 0.000 0.000 0.000) 0.000 12.414 ( 0.000 0.000 -0.000) 0.000 12.904 ( -0.000 0.000 0.000) 0.000 14.274 ( -0.000 0.000 0.000) 0.000 14.422 ( -0.000 0.000 0.000) 0.000 22.435 ( 0.000 0.000 0.000) 0.000 22.435 ( 0.000 0.000 -0.000) 0.000 23.340 ( 0.000 0.000 0.000) 0.000 23.340 ( 0.000 0.000 0.000) 0.000 24.249 ( -0.000 0.000 0.000) 0.000 24.972 ( 0.000 0.000 -0.000) 0.000 25.208 ( 0.000 0.000 -0.000) 0.000 25.602 ( 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 5.20e-05 5.20e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 22.586 22.586 0.000) 31.941 1.154 ( 28.008 28.008 0.000) 39.609 1.305 ( 31.460 31.460 0.000) 44.491 2.846 ( 10.972 10.972 0.000) 15.516 3.452 ( 8.547 8.547 0.000) 12.088 3.453 ( 8.695 8.695 0.000) 12.297 3.825 ( -3.833 -3.833 -0.000) 5.421 4.686 ( 1.008 1.008 0.000) 1.425 4.695 ( 1.567 1.567 0.000) 2.217 5.264 ( -3.989 -3.989 -0.000) 5.641 5.708 ( -1.165 -1.165 -0.000) 1.647 6.217 ( -7.340 -7.340 -0.000) 10.381 6.635 ( 6.061 6.061 0.000) 8.572 6.952 ( -0.379 -0.379 -0.000) 0.536 7.142 ( -1.139 -1.139 -0.000) 1.611 7.177 ( -2.483 -2.483 -0.000) 3.511 7.234 ( 0.149 0.149 0.000) 0.210 8.674 ( -5.595 -5.595 -0.000) 7.912 8.699 ( -4.657 -4.657 -0.000) 6.586 9.561 ( -6.193 -6.193 -0.000) 8.758 9.741 ( 3.399 3.399 0.000) 4.807 11.421 ( 2.165 2.165 0.000) 3.061 11.895 ( 9.302 9.302 0.000) 13.154 12.017 ( -14.076 -14.076 -0.000) 19.907 12.370 ( -2.155 -2.155 -0.000) 3.048 13.214 ( 9.933 9.933 0.000) 14.048 14.192 ( -4.095 -4.095 -0.000) 5.791 14.384 ( -1.887 -1.887 -0.000) 2.669 22.422 ( -0.549 -0.549 -0.000) 0.776 23.151 ( -7.623 -7.623 -0.000) 10.781 23.451 ( 5.389 5.389 0.000) 7.621 24.423 ( 6.864 6.864 0.000) 9.707 24.987 ( 0.658 0.658 0.000) 0.931 25.210 ( 0.186 0.186 0.000) 0.264 25.479 ( -5.714 -5.714 -0.000) 8.081 25.700 ( -1.660 -1.660 -0.000) 2.348 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 19.456 19.456 0.000) 27.515 2.241 ( 24.844 24.844 0.000) 35.134 2.523 ( 28.181 28.181 0.000) 39.855 3.395 ( 15.017 15.017 0.000) 21.238 3.600 ( -6.889 -6.889 -0.000) 9.743 3.870 ( 9.867 9.867 0.000) 13.954 3.920 ( 13.370 13.370 0.000) 18.908 4.673 ( -2.515 -2.515 -0.000) 3.556 4.750 ( 1.362 1.362 0.000) 1.925 5.015 ( -8.327 -8.327 -0.000) 11.776 5.606 ( -4.194 -4.194 -0.000) 5.931 5.818 ( -12.147 -12.147 -0.000) 17.179 6.926 ( 7.465 7.465 0.000) 10.558 6.960 ( 1.045 1.045 0.000) 1.478 7.083 ( -1.373 -1.373 -0.000) 1.942 7.091 ( -1.184 -1.184 -0.000) 1.674 7.270 ( 2.139 2.139 0.000) 3.026 8.346 ( -10.279 -10.279 -0.000) 14.536 8.484 ( -4.800 -4.800 -0.000) 6.788 9.210 ( -10.641 -10.641 -0.000) 15.049 9.957 ( 7.235 7.235 0.000) 10.232 11.416 ( -15.024 -15.024 -0.000) 21.247 11.572 ( 5.027 5.027 0.000) 7.109 12.243 ( -4.064 -4.064 -0.000) 5.747 12.374 ( 13.658 13.658 0.000) 19.316 13.586 ( 8.160 8.160 0.000) 11.540 13.937 ( -8.475 -8.475 -0.000) 11.985 14.273 ( -3.518 -3.518 -0.000) 4.976 22.405 ( -0.035 -0.035 -0.000) 0.050 22.829 ( -7.488 -7.488 -0.000) 10.589 23.763 ( 9.735 9.735 0.000) 13.767 24.703 ( 6.301 6.301 0.000) 8.912 25.013 ( 0.421 0.421 0.000) 0.596 25.161 ( -9.739 -9.739 -0.000) 13.772 25.234 ( 1.152 1.152 0.000) 1.629 25.594 ( -3.355 -3.355 -0.000) 4.744 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 14.985 14.985 0.000) 21.191 2.921 ( 0.252 0.252 0.000) 0.356 3.472 ( 8.345 8.345 0.000) 11.801 3.553 ( 21.990 21.990 0.000) 31.099 3.919 ( -2.508 -2.508 -0.000) 3.548 4.050 ( 10.017 10.017 0.000) 14.166 4.225 ( -8.068 -8.068 -0.000) 11.410 4.590 ( -12.450 -12.450 -0.000) 17.608 4.668 ( 11.050 11.050 0.000) 15.627 4.950 ( 9.285 9.285 0.000) 13.131 5.258 ( -15.048 -15.048 -0.000) 21.282 5.346 ( -8.646 -8.646 -0.000) 12.227 7.018 ( 1.241 1.241 0.000) 1.755 7.053 ( -0.739 -0.739 -0.000) 1.045 7.100 ( 1.902 1.902 0.000) 2.690 7.137 ( 1.752 1.752 0.000) 2.477 7.465 ( 7.952 7.952 0.000) 11.246 7.884 ( -11.746 -11.746 -0.000) 16.612 8.430 ( 3.486 3.486 0.000) 4.931 8.752 ( -10.952 -10.952 -0.000) 15.488 10.326 ( 10.874 10.874 0.000) 15.378 10.828 ( -13.673 -13.673 -0.000) 19.337 11.804 ( 6.117 6.117 0.000) 8.651 12.046 ( -5.562 -5.562 -0.000) 7.866 12.956 ( 14.480 14.480 0.000) 20.478 13.510 ( -12.396 -12.396 -0.000) 17.530 13.877 ( 6.282 6.282 0.000) 8.883 14.102 ( -4.866 -4.866 -0.000) 6.881 22.439 ( 1.933 1.933 0.000) 2.734 22.575 ( -4.854 -4.854 -0.000) 6.864 24.214 ( 12.097 12.097 0.000) 17.107 24.712 ( -12.037 -12.037 -0.000) 17.022 24.908 ( 3.693 3.693 0.000) 5.222 25.003 ( -1.125 -1.125 -0.000) 1.591 25.312 ( 2.694 2.694 0.000) 3.810 25.446 ( -3.723 -3.723 -0.000) 5.265 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -0.000 7.782 25.518) 26.678 1.107 ( -0.000 32.085 22.382) 39.121 1.732 ( -0.000 30.382 53.009) 61.098 2.790 ( -0.000 10.439 5.951) 12.016 3.321 ( -0.000 6.192 -1.011) 6.274 3.383 ( -0.000 11.844 -0.953) 11.882 3.996 ( -0.000 -3.949 11.014) 11.701 4.470 ( 0.000 1.317 -16.230) 16.284 4.536 ( 0.000 4.790 -11.998) 12.918 5.473 ( -0.000 -0.576 9.975) 9.992 5.660 ( -0.000 9.059 -13.424) 16.195 5.745 ( -0.000 -1.005 2.583) 2.771 6.487 ( -0.000 5.020 2.536) 5.624 7.040 ( 0.000 -1.001 -10.848) 10.894 7.184 ( 0.000 -6.352 2.640) 6.879 7.269 ( -0.000 1.101 2.756) 2.968 8.030 ( 0.000 -33.275 30.842) 45.370 8.735 ( 0.000 -8.105 1.677) 8.277 8.778 ( 0.000 -2.529 1.427) 2.904 9.578 ( 0.000 -6.358 -4.405) 7.735 9.762 ( -0.000 1.319 7.087) 7.209 10.518 ( -0.000 36.650 -33.142) 49.412 11.752 ( -0.000 6.860 -1.018) 6.935 12.283 ( 0.000 -9.548 -2.923) 9.985 12.372 ( 0.000 0.975 -5.086) 5.178 13.796 ( 0.000 -3.028 -24.076) 24.265 14.218 ( 0.000 -41.718 49.056) 64.397 14.824 ( -0.000 -2.695 22.623) 22.783 22.448 ( -0.000 -0.388 1.556) 1.604 23.175 ( -0.000 19.484 -23.079) 30.204 23.336 ( -0.000 0.691 -1.090) 1.290 23.358 ( -0.000 20.057 -19.448) 27.938 24.840 ( 0.000 0.127 -9.967) 9.968 25.282 ( -0.000 -1.101 5.017) 5.136 25.536 ( 0.000 0.360 -6.179) 6.190 26.409 ( 0.000 -22.586 26.761) 35.018 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 35.627 11.142 9.694) 38.567 1.821 ( 16.229 21.896 23.380) 35.908 2.586 ( 4.738 41.526 27.041) 49.780 3.160 ( 9.465 14.806 2.177) 17.707 3.613 ( 10.244 10.681 -0.601) 14.812 3.743 ( 4.000 13.917 -0.253) 14.483 3.831 ( -5.290 -2.593 7.205) 9.307 4.566 ( 3.784 2.555 -14.794) 15.483 4.587 ( 0.669 -1.377 -4.553) 4.804 5.297 ( -10.964 -4.281 5.532) 13.005 5.691 ( -1.807 -3.108 1.977) 4.102 5.748 ( 0.945 -6.007 -13.083) 14.427 6.689 ( 5.087 8.439 -0.652) 9.875 7.014 ( 0.832 -1.456 -6.819) 7.022 7.088 ( 1.599 -3.007 2.861) 4.448 7.239 ( -5.326 2.497 5.373) 7.967 7.550 ( -3.018 -9.798 23.204) 25.368 8.489 ( -2.863 -12.373 1.785) 12.825 8.632 ( -6.519 -4.777 1.269) 8.181 9.339 ( -5.606 -10.997 -3.882) 12.940 9.867 ( 6.189 2.615 6.095) 9.071 11.042 ( 1.249 10.692 -24.542) 26.799 11.937 ( -2.566 -13.804 9.326) 16.856 12.049 ( 7.729 9.770 -7.459) 14.520 12.326 ( -6.548 1.462 -4.169) 7.899 13.661 ( -0.873 -6.982 -14.240) 15.883 13.810 ( -1.871 0.834 20.370) 20.472 14.704 ( -3.745 -5.108 21.851) 22.751 22.425 ( -0.821 -0.466 1.216) 1.539 22.992 ( -8.585 -7.256 -0.154) 11.242 23.522 ( 11.919 2.549 -1.395) 12.268 24.028 ( 8.055 17.286 -34.867) 39.742 24.854 ( 2.158 -0.876 -7.950) 8.284 25.258 ( 2.245 -3.211 4.707) 6.124 25.504 ( -1.460 -2.632 -2.621) 3.991 25.961 ( -12.291 -6.329 23.931) 27.638 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 21.996 15.935 6.273) 27.877 2.635 ( 30.779 9.819 15.693) 35.917 3.389 ( 0.539 11.439 14.580) 18.540 3.585 ( -3.173 13.691 3.944) 14.597 3.722 ( 13.563 15.355 1.871) 20.572 3.989 ( 4.116 -0.305 0.338) 4.141 4.166 ( 6.856 9.045 -2.286) 11.577 4.536 ( 3.010 -2.692 2.022) 4.516 4.689 ( 2.565 3.425 -11.560) 12.326 4.894 ( -13.889 -8.027 -2.282) 16.204 5.471 ( -7.279 -10.268 -1.587) 12.686 5.552 ( -6.858 -4.187 3.391) 8.721 6.947 ( 4.163 5.635 -2.113) 7.318 7.020 ( 1.056 -0.311 -4.277) 4.416 7.119 ( 1.557 1.111 3.911) 4.353 7.221 ( -2.112 3.566 8.170) 9.161 7.456 ( 1.763 2.228 9.460) 9.878 8.130 ( -9.154 -11.038 1.908) 14.466 8.419 ( -2.213 -3.327 0.601) 4.041 8.939 ( -8.864 -12.764 -1.962) 15.663 10.120 ( 11.439 4.575 3.646) 12.849 10.963 ( -6.304 -11.674 -6.794) 14.906 11.764 ( 1.004 2.129 0.750) 2.471 12.175 ( -9.317 1.038 -2.688) 9.752 12.534 ( 12.292 13.143 -10.423) 20.796 13.434 ( -5.985 -9.202 -19.017) 21.958 13.948 ( 4.698 6.776 16.387) 18.345 14.480 ( -6.113 -6.651 19.645) 21.622 22.418 ( 0.505 0.687 0.596) 1.041 22.691 ( -6.743 -6.037 0.043) 9.050 23.864 ( 16.043 1.561 -3.834) 16.568 24.359 ( 3.341 4.523 -22.245) 22.945 24.883 ( 3.349 -2.114 -5.054) 6.421 25.237 ( 2.007 -3.818 4.234) 6.044 25.383 ( -4.036 -2.061 0.587) 4.569 25.666 ( -13.731 3.580 14.359) 20.187 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.878 ( 0.513 -0.513 8.939) 8.969 2.923 ( -0.676 0.676 9.496) 9.544 3.527 ( 14.190 -14.190 3.835) 20.431 3.632 ( 9.029 -9.029 5.370) 13.852 4.124 ( -3.767 3.767 2.925) 6.077 4.157 ( -6.222 6.222 9.751) 13.134 4.292 ( -0.411 0.411 -2.952) 3.009 4.334 ( -2.097 2.097 -0.067) 2.967 4.769 ( -0.699 0.699 -14.285) 14.320 4.792 ( -2.137 2.137 -10.320) 10.754 5.223 ( 1.503 -1.503 5.593) 5.983 5.359 ( -4.929 4.929 9.426) 11.724 7.035 ( 0.899 -0.899 -0.436) 1.344 7.038 ( 0.675 -0.675 -0.395) 1.032 7.146 ( 1.003 -1.003 1.673) 2.193 7.257 ( -4.513 4.513 7.362) 9.744 7.661 ( 0.448 -0.448 0.664) 0.918 7.749 ( -3.838 3.838 4.763) 7.222 8.492 ( 3.604 -3.604 -1.953) 5.458 8.569 ( -0.167 0.167 1.616) 1.633 10.456 ( 6.395 -6.395 -1.707) 9.204 10.579 ( 2.004 -2.004 3.657) 4.627 11.870 ( -0.854 0.854 -6.726) 6.834 12.039 ( -7.306 7.306 0.917) 10.372 12.985 ( 3.455 -3.455 -16.161) 16.883 13.096 ( -1.893 1.893 -13.458) 13.721 14.207 ( -0.129 0.129 15.347) 15.348 14.210 ( -0.317 0.317 17.876) 17.882 22.491 ( 0.001 -0.001 -0.116) 0.116 22.496 ( -0.200 0.200 0.388) 0.480 24.104 ( 10.108 -10.108 -12.711) 19.129 24.395 ( 1.583 -1.583 -5.787) 6.205 24.896 ( 2.772 -2.772 -3.621) 5.337 25.194 ( -4.600 4.600 1.486) 6.673 25.330 ( 2.634 -2.634 -0.940) 3.842 25.560 ( -9.890 9.890 11.578) 18.157 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -0.000 7.308 23.390) 24.506 2.170 ( -0.000 27.455 22.630) 35.579 3.080 ( -0.000 7.135 -1.216) 7.238 3.260 ( -0.000 25.181 38.885) 46.326 3.514 ( -0.000 13.350 2.181) 13.527 3.685 ( -0.000 16.585 1.442) 16.647 4.036 ( 0.000 -3.447 3.045) 4.600 4.191 ( 0.000 1.890 -12.616) 12.757 4.602 ( -0.000 5.128 8.531) 9.954 5.415 ( 0.000 -12.580 -7.878) 14.844 5.621 ( -0.000 -0.152 4.572) 4.574 5.779 ( 0.000 -2.245 4.061) 4.640 6.676 ( -0.000 6.914 2.800) 7.460 6.765 ( 0.000 1.296 -15.270) 15.325 7.135 ( 0.000 -3.803 3.501) 5.170 7.417 ( -0.000 4.885 6.689) 8.283 7.873 ( 0.000 -14.765 1.904) 14.887 8.559 ( 0.000 -12.143 2.163) 12.334 8.726 ( 0.000 -5.604 0.775) 5.657 9.287 ( 0.000 -9.777 -6.710) 11.858 9.982 ( -0.000 1.459 11.082) 11.178 10.660 ( -0.000 19.486 -10.027) 21.915 11.811 ( 0.000 -1.342 -8.873) 8.974 12.026 ( 0.000 -3.517 1.171) 3.707 12.262 ( 0.000 1.520 -8.146) 8.287 13.288 ( 0.000 -4.563 -18.352) 18.911 14.387 ( 0.000 -12.859 22.691) 26.081 15.138 ( -0.000 -4.509 16.058) 16.679 22.475 ( -0.000 -0.674 2.064) 2.171 23.114 ( 0.000 -2.002 -0.538) 2.073 23.328 ( -0.000 1.146 -1.497) 1.885 23.360 ( -0.000 18.362 -19.627) 26.877 24.648 ( 0.000 0.739 -9.400) 9.429 25.292 ( 0.000 -3.450 0.406) 3.474 25.426 ( 0.000 0.308 -4.314) 4.325 26.498 ( 0.000 -10.210 15.074) 18.206 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 30.050 8.313 15.661) 34.891 2.704 ( 7.051 18.055 21.901) 29.247 3.325 ( 9.894 6.673 -7.469) 14.078 3.725 ( -2.909 -0.346 2.210) 3.670 3.839 ( 2.225 12.586 2.764) 13.077 3.933 ( 3.332 22.637 16.141) 28.001 4.100 ( 1.466 7.583 8.980) 11.845 4.321 ( 4.704 4.686 -12.785) 14.406 4.647 ( 2.266 -2.043 13.839) 14.171 5.020 ( -8.069 -14.959 -9.240) 19.346 5.576 ( -3.534 -3.266 1.910) 5.177 5.725 ( -2.306 -0.525 4.399) 4.995 6.810 ( 2.108 2.015 -10.313) 10.718 6.846 ( 2.320 5.907 -2.471) 6.811 7.142 ( 2.608 -0.019 2.353) 3.513 7.471 ( -5.184 5.076 7.812) 10.661 7.636 ( 0.502 -5.307 6.294) 8.248 8.297 ( -2.481 -9.706 3.418) 10.585 8.516 ( -5.290 -8.606 -0.676) 10.124 9.027 ( -4.750 -10.323 -2.900) 11.728 10.068 ( 5.342 1.676 8.883) 10.500 10.906 ( -2.407 2.640 -5.699) 6.726 11.656 ( 2.600 -7.709 -8.361) 11.666 12.196 ( 5.486 9.532 -2.375) 11.251 12.245 ( -4.825 2.056 -7.458) 9.117 13.152 ( -2.265 -6.381 -16.331) 17.679 14.272 ( 0.502 1.448 18.694) 18.757 14.976 ( -5.160 -5.901 16.859) 18.592 22.447 ( -0.911 -0.318 1.715) 1.967 22.865 ( -8.571 -6.970 2.014) 11.230 23.484 ( 10.267 0.989 -5.796) 11.832 23.816 ( 9.166 11.298 -17.956) 23.110 24.681 ( 2.548 -0.088 -7.858) 8.262 25.238 ( 1.815 -3.636 1.089) 4.207 25.389 ( -1.286 -2.514 -2.475) 3.756 26.263 ( -11.127 -0.583 13.843) 17.770 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( 29.384 9.230 8.765) 32.022 3.167 ( 9.603 2.999 17.126) 19.862 3.362 ( -1.323 -7.874 0.488) 7.999 3.719 ( 5.095 -12.256 -2.838) 13.573 3.916 ( 4.529 -1.650 -2.056) 5.240 4.205 ( 3.184 4.426 -2.652) 6.063 4.436 ( 2.739 10.947 8.516) 14.137 4.497 ( -1.940 1.475 -8.678) 9.014 4.592 ( -5.112 -3.335 10.416) 12.073 4.751 ( -1.444 8.435 3.991) 9.442 5.365 ( -6.009 -4.927 3.314) 8.447 5.660 ( -6.295 3.454 6.416) 9.629 6.906 ( 4.043 0.799 -7.767) 8.793 6.968 ( 1.774 -0.152 -3.717) 4.122 7.143 ( 1.399 -2.999 -0.462) 3.342 7.553 ( -3.247 12.391 9.540) 15.972 7.616 ( 0.803 -0.565 2.444) 2.634 8.033 ( -11.388 -3.955 2.627) 12.338 8.352 ( 5.140 -2.860 1.168) 5.997 8.716 ( -6.599 -6.900 2.362) 9.835 10.258 ( 9.623 0.756 4.081) 10.480 10.704 ( -2.688 -10.837 3.453) 11.687 11.687 ( 0.750 3.087 -10.536) 11.005 12.170 ( -6.890 3.831 -4.648) 9.151 12.522 ( 9.153 4.941 -9.962) 14.403 12.948 ( -5.345 -4.920 -12.714) 14.643 14.416 ( 4.203 6.115 14.804) 16.560 14.719 ( -7.858 -5.061 17.542) 19.877 22.457 ( 1.176 1.628 0.839) 2.176 22.596 ( -5.498 -4.416 1.554) 7.221 23.670 ( 9.335 -3.938 -9.607) 13.963 24.122 ( 7.707 0.732 -11.512) 13.873 24.736 ( 5.980 -3.755 -3.379) 7.828 25.221 ( 1.136 -0.852 -0.022) 1.421 25.294 ( -2.045 -2.351 -1.599) 3.503 26.075 ( -14.848 9.347 10.778) 20.591 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -14.891 14.891 22.429) 30.766 1.659 ( -20.443 20.443 19.821) 35.053 2.938 ( -6.556 6.556 34.176) 35.412 3.063 ( -9.700 9.700 23.859) 27.521 3.376 ( -7.873 7.873 -4.806) 12.128 3.475 ( -11.474 11.474 4.776) 16.915 4.027 ( 5.549 -5.549 -2.176) 8.143 4.240 ( -2.513 2.513 -12.154) 12.663 4.512 ( -4.823 4.823 10.206) 12.276 5.495 ( 6.365 -6.365 2.390) 9.313 5.657 ( -0.310 0.310 -1.308) 1.379 5.803 ( 1.335 -1.335 4.245) 4.645 6.597 ( -3.652 3.652 3.790) 6.406 6.755 ( -1.165 1.165 -16.696) 16.777 7.268 ( 1.355 -1.355 4.234) 4.647 7.288 ( 1.331 -1.331 4.532) 4.908 8.066 ( 10.574 -10.574 -3.011) 15.254 8.724 ( 5.561 -5.561 1.439) 7.995 8.749 ( 4.490 -4.490 1.345) 6.490 9.392 ( 5.664 -5.664 -7.859) 11.222 9.992 ( -2.278 2.278 10.883) 11.350 10.375 ( -13.940 13.940 -6.263) 20.684 11.778 ( -5.181 5.181 -3.281) 8.028 12.170 ( 3.294 -3.294 -5.722) 7.379 12.190 ( 1.702 -1.702 -7.505) 7.882 13.334 ( 2.120 -2.120 -19.111) 19.345 14.598 ( 15.109 -15.109 20.583) 29.668 15.169 ( 3.297 -3.297 15.372) 16.064 22.469 ( 0.881 -0.881 1.767) 2.162 23.011 ( -16.736 16.736 -13.529) 27.262 23.155 ( 5.022 -5.022 -3.376) 7.864 23.426 ( -5.720 5.720 -0.678) 8.117 24.644 ( -1.232 1.232 -9.895) 10.047 25.357 ( 0.171 -0.171 1.795) 1.812 25.394 ( -0.551 0.551 -7.442) 7.482 26.616 ( 11.768 -11.768 14.138) 21.837 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( -0.000 5.612 18.555) 19.385 2.979 ( 0.000 0.327 -13.051) 13.055 3.066 ( -0.000 18.865 17.948) 26.039 3.762 ( 0.000 -7.435 -1.413) 7.568 3.852 ( -0.000 9.690 3.896) 10.444 3.970 ( -0.000 18.120 -1.659) 18.195 4.078 ( -0.000 3.089 -5.307) 6.141 4.596 ( -0.000 9.460 28.097) 29.647 4.860 ( 0.000 -10.512 -0.878) 10.548 4.977 ( -0.000 -2.996 6.353) 7.024 5.652 ( 0.000 -1.003 0.628) 1.183 5.819 ( -0.000 -0.652 2.816) 2.891 6.545 ( 0.000 3.022 -9.447) 9.919 6.828 ( -0.000 3.763 0.842) 3.856 7.087 ( 0.000 -3.683 -5.640) 6.736 7.601 ( 0.000 -4.990 -3.656) 6.185 7.726 ( -0.000 9.068 8.191) 12.219 8.385 ( 0.000 -7.958 2.724) 8.411 8.530 ( 0.000 -10.357 -3.919) 11.073 9.023 ( 0.000 -5.047 -2.248) 5.525 10.216 ( -0.000 0.729 8.873) 8.903 10.864 ( -0.000 9.613 -1.251) 9.694 11.440 ( 0.000 -9.743 -7.618) 12.368 12.130 ( 0.000 1.079 -7.021) 7.104 12.140 ( -0.000 5.631 0.792) 5.687 12.906 ( 0.000 -4.217 -10.045) 10.894 14.570 ( -0.000 -2.422 10.403) 10.682 15.295 ( -0.000 -3.513 8.617) 9.306 22.498 ( -0.000 -0.568 1.482) 1.587 23.076 ( 0.000 -7.790 6.544) 10.174 23.319 ( -0.000 12.787 -16.054) 20.524 23.323 ( -0.000 0.978 -1.247) 1.584 24.512 ( 0.000 0.498 -5.336) 5.359 25.222 ( 0.000 -1.650 -0.739) 1.808 25.362 ( 0.000 -1.216 -1.526) 1.951 26.586 ( -0.000 -2.792 6.895) 7.439 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 26.307 5.508 13.881) 30.250 3.057 ( 7.418 0.323 -13.603) 15.498 3.428 ( 5.458 7.831 11.439) 14.898 3.543 ( -2.052 -11.731 -1.133) 11.963 3.936 ( -0.974 -18.224 -0.188) 18.251 4.059 ( 1.761 5.204 -4.595) 7.162 4.185 ( 3.796 2.727 -8.552) 9.746 4.672 ( -1.048 -2.843 5.499) 6.279 4.810 ( -0.078 13.733 6.813) 15.330 5.054 ( 0.838 4.198 18.547) 19.035 5.548 ( -5.681 -2.826 1.978) 6.646 5.829 ( -2.246 3.410 2.009) 4.551 6.633 ( 3.473 1.597 -8.715) 9.517 6.857 ( -1.529 -0.744 -5.723) 5.970 7.043 ( 3.960 -3.293 -3.829) 6.417 7.557 ( 0.994 -0.635 -0.625) 1.335 7.835 ( -3.334 4.760 4.331) 7.248 8.268 ( -7.824 -5.371 1.334) 9.584 8.351 ( 2.415 2.614 5.739) 6.752 8.888 ( -4.480 -3.656 2.688) 6.377 10.255 ( 2.619 0.544 6.707) 7.221 10.804 ( -1.191 -10.716 2.509) 11.070 11.461 ( 2.208 6.250 -7.546) 10.044 12.125 ( -2.258 1.221 -7.371) 7.805 12.263 ( 4.044 1.268 -3.656) 5.597 12.820 ( -1.793 -1.910 -6.647) 7.145 14.602 ( 1.209 3.862 8.568) 9.476 15.164 ( -5.979 -2.587 11.476) 13.196 22.477 ( -0.669 0.071 1.333) 1.493 22.795 ( -7.364 -6.830 5.213) 11.316 23.358 ( 3.726 0.420 -7.716) 8.578 23.695 ( 12.963 2.398 -8.816) 15.859 24.547 ( 4.078 -1.461 -4.067) 5.941 25.204 ( 0.422 -0.502 0.147) 0.672 25.315 ( -1.257 -1.851 -0.120) 2.241 26.502 ( -9.827 5.222 5.590) 12.454 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.994 ( 10.742 -10.742 9.137) 17.728 3.037 ( 11.720 -11.720 11.588) 20.224 3.220 ( 8.399 -8.399 -14.643) 18.855 3.498 ( 10.944 -10.944 -16.130) 22.355 3.707 ( -0.107 0.107 13.887) 13.888 4.150 ( -3.681 3.681 -11.100) 12.260 4.295 ( 2.204 -2.204 -7.675) 8.284 4.582 ( 1.424 -1.424 9.343) 9.558 5.034 ( -9.347 9.347 2.747) 13.501 5.110 ( 0.683 -0.683 18.440) 18.465 5.403 ( -2.110 2.110 4.334) 5.262 5.845 ( -4.370 4.370 2.348) 6.611 6.713 ( 2.762 -2.762 -10.645) 11.339 6.790 ( 0.947 -0.947 -7.106) 7.231 7.077 ( 2.445 -2.445 -0.085) 3.459 7.551 ( 1.288 -1.288 -3.470) 3.919 7.887 ( 2.922 -2.922 -5.222) 6.659 8.067 ( -10.733 10.733 12.499) 19.662 8.472 ( -2.822 2.822 6.557) 7.676 8.760 ( -1.788 1.788 5.881) 6.401 10.312 ( 2.291 -2.291 3.784) 4.982 10.635 ( 5.951 -5.951 5.263) 9.926 11.572 ( -3.169 3.169 -6.302) 7.733 12.108 ( -2.333 2.333 -7.485) 8.180 12.322 ( 4.622 -4.622 -7.594) 10.019 12.778 ( -2.002 2.002 -3.581) 4.566 14.692 ( -0.920 0.920 6.476) 6.605 15.038 ( -4.160 4.160 13.836) 15.035 22.487 ( -0.314 0.314 -0.254) 0.511 22.621 ( -0.357 0.357 5.788) 5.810 23.407 ( 3.756 -3.756 -8.301) 9.855 23.862 ( 6.607 -6.607 -7.912) 12.244 24.585 ( 5.691 -5.691 -1.979) 8.288 25.211 ( 0.306 -0.306 -0.358) 0.562 25.269 ( -0.957 0.957 0.772) 1.558 26.446 ( -11.546 11.546 4.620) 16.970 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( -4.621 25.297 19.842) 32.481 2.623 ( -27.347 4.108 18.011) 33.002 3.084 ( -1.732 9.767 -7.161) 12.234 3.513 ( -18.747 0.204 -6.471) 19.834 3.709 ( -11.131 6.381 8.192) 15.222 3.878 ( 5.545 -1.851 1.674) 6.081 4.069 ( -3.047 2.988 -0.258) 4.275 4.412 ( -11.036 5.334 35.426) 37.486 4.842 ( -5.816 3.014 7.426) 9.902 5.239 ( 16.025 -5.533 -4.073) 17.435 5.608 ( 0.592 -4.136 -1.787) 4.544 5.846 ( 2.813 -1.606 3.913) 5.080 6.515 ( -3.278 2.949 -9.936) 10.870 6.745 ( -3.837 0.691 2.312) 4.533 7.216 ( 4.928 4.542 -1.699) 6.914 7.466 ( -5.867 -6.449 3.369) 9.347 7.756 ( 4.038 0.731 -6.406) 7.607 8.550 ( 10.745 -4.697 -0.447) 11.735 8.659 ( 6.897 -4.664 -1.109) 8.399 9.094 ( 6.211 -4.346 -7.292) 10.518 10.226 ( -0.859 2.369 8.405) 8.775 10.609 ( -12.764 2.575 -0.075) 13.021 11.671 ( 6.045 2.450 -8.329) 10.580 12.044 ( -1.732 -1.256 -2.480) 3.275 12.101 ( -2.799 1.203 -1.776) 3.526 12.970 ( 3.415 -1.665 -11.341) 11.960 14.667 ( 7.981 -3.129 10.663) 13.681 15.309 ( 3.817 -4.935 6.283) 8.854 22.485 ( 0.459 -1.683 1.107) 2.066 22.997 ( -1.206 -6.973 -7.600) 10.385 23.122 ( -7.093 6.087 -1.599) 9.483 23.522 ( -3.756 11.346 0.399) 11.958 24.524 ( -2.260 3.298 -5.401) 6.720 25.266 ( 1.053 1.174 -3.653) 3.979 25.361 ( -0.163 -0.860 -1.803) 2.004 26.609 ( 9.847 -9.860 7.906) 16.022 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 0.000 -0.469 -3.915) 3.943 2.794 ( -0.000 0.461 1.177) 1.264 3.344 ( 0.000 -12.009 -9.869) 15.544 3.694 ( -0.000 4.995 6.533) 8.224 3.942 ( 0.000 -19.475 0.468) 19.480 3.955 ( 0.000 -2.029 -6.010) 6.344 4.031 ( -0.000 0.725 -0.455) 0.856 4.749 ( -0.000 11.153 3.999) 11.848 4.962 ( -0.000 -0.643 2.025) 2.125 5.121 ( 0.000 -0.088 -8.759) 8.760 5.644 ( 0.000 -0.885 1.120) 1.427 5.857 ( -0.000 2.231 -0.905) 2.407 6.490 ( 0.000 -1.928 -2.728) 3.341 6.852 ( 0.000 -0.709 -1.542) 1.698 6.932 ( -0.000 1.828 5.260) 5.568 7.551 ( -0.000 0.039 1.002) 1.003 7.856 ( 0.000 -6.404 -4.455) 7.801 8.402 ( -0.000 5.383 1.407) 5.564 8.431 ( -0.000 6.497 5.457) 8.485 8.982 ( -0.000 0.329 2.087) 2.113 10.317 ( 0.000 -0.010 -0.330) 0.330 10.850 ( 0.000 -10.980 0.878) 11.015 11.355 ( -0.000 9.332 0.346) 9.339 12.057 ( 0.000 -0.278 -0.473) 0.549 12.168 ( 0.000 -2.703 -2.030) 3.380 12.786 ( -0.000 1.548 1.825) 2.393 14.678 ( -0.000 3.064 -0.406) 3.091 15.365 ( -0.000 0.410 1.741) 1.789 22.510 ( -0.000 -0.050 0.354) 0.357 23.051 ( 0.000 -11.673 10.444) 15.663 23.252 ( -0.000 7.416 -10.666) 12.991 23.316 ( 0.000 0.205 -0.654) 0.685 24.457 ( 0.000 -0.695 0.046) 0.697 25.207 ( -0.000 0.158 0.536) 0.559 25.337 ( -0.000 -0.328 0.998) 1.050 26.659 ( -0.000 3.662 -0.469) 3.692 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 25.780 -1.400 -11.721) 28.354 2.886 ( 5.780 -2.985 -0.955) 6.575 3.019 ( 6.092 -21.422 -11.713) 25.163 3.343 ( -2.466 -21.741 9.756) 23.957 3.884 ( -0.459 4.183 -2.473) 4.881 3.915 ( 2.402 -3.159 -7.877) 8.820 4.107 ( 2.255 1.873 -4.631) 5.481 4.770 ( 3.311 -7.024 12.020) 14.310 5.033 ( 3.775 -2.948 -19.325) 19.910 5.207 ( -4.135 12.636 -0.425) 13.302 5.561 ( -5.082 -0.496 2.781) 5.814 5.906 ( -1.674 3.529 -1.913) 4.349 6.471 ( 2.892 -3.025 -5.281) 6.738 6.776 ( -2.864 -0.307 -0.194) 2.886 7.070 ( 4.849 2.726 9.013) 10.591 7.498 ( -3.309 -2.773 -1.393) 4.537 7.731 ( 3.268 -5.331 -3.218) 7.033 8.480 ( -7.847 9.747 7.047) 14.361 8.610 ( -0.985 8.309 3.946) 9.251 8.955 ( -3.637 1.439 6.597) 7.669 10.324 ( 0.897 -0.232 -0.738) 1.185 10.615 ( 2.618 -10.728 0.825) 11.074 11.561 ( 0.292 6.906 1.834) 7.151 12.027 ( -1.635 -0.355 -2.503) 3.011 12.124 ( 3.397 -4.510 -3.479) 6.632 12.818 ( -1.288 2.399 3.923) 4.776 14.773 ( -1.253 5.650 -0.302) 5.795 15.328 ( -4.827 2.261 4.371) 6.893 22.495 ( -1.016 0.321 0.099) 1.070 22.798 ( -1.124 -7.328 9.059) 11.706 23.214 ( -1.126 0.526 -6.949) 7.059 23.562 ( 11.213 -3.056 -3.736) 12.208 24.465 ( 3.254 -2.426 0.294) 4.070 25.212 ( 0.522 -0.354 1.562) 1.685 25.323 ( -0.978 0.333 1.871) 2.138 26.696 ( -8.540 9.026 -0.926) 12.460 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( -0.648 26.698 4.495) 27.081 2.876 ( 0.602 7.378 -1.515) 7.556 3.380 ( -11.802 3.615 8.839) 15.182 3.676 ( 3.388 -1.931 -6.265) 7.379 3.915 ( -17.558 -0.698 2.539) 17.755 3.972 ( -1.681 0.156 1.969) 2.594 4.099 ( -0.002 5.632 0.973) 5.715 4.746 ( 12.045 -0.839 -3.956) 12.705 4.980 ( -1.127 1.747 -2.804) 3.491 5.140 ( -0.886 1.976 9.174) 9.426 5.577 ( -0.829 -5.814 -1.178) 5.989 5.839 ( 2.324 -1.840 0.848) 3.083 6.528 ( -2.080 3.177 2.837) 4.740 6.786 ( -0.208 -2.981 -1.305) 3.261 7.025 ( 1.369 5.847 -2.915) 6.675 7.545 ( -1.623 -0.504 0.284) 1.723 7.835 ( -3.470 -1.827 3.603) 5.326 8.327 ( 3.558 -7.902 -3.637) 9.398 8.438 ( 6.975 1.129 -2.692) 7.561 8.935 ( 0.468 -4.433 -2.093) 4.925 10.327 ( -0.074 1.306 0.258) 1.333 10.832 ( -8.459 -1.882 -0.445) 8.677 11.399 ( 7.024 4.106 -1.108) 8.211 12.034 ( -0.219 -2.269 0.920) 2.458 12.209 ( -2.826 3.915 1.831) 5.164 12.771 ( 1.622 -1.443 -1.818) 2.832 14.682 ( 2.627 0.540 0.726) 2.778 15.298 ( 0.750 -6.267 -1.717) 6.541 22.491 ( 0.122 -1.494 -0.032) 1.500 22.910 ( -2.949 -11.188 -4.940) 12.581 23.225 ( -1.012 5.672 3.479) 6.731 23.587 ( 0.007 13.967 2.208) 14.140 24.511 ( -1.544 6.156 -0.330) 6.356 25.211 ( 0.246 0.360 -0.649) 0.781 25.326 ( -0.400 -0.961 -1.118) 1.528 26.549 ( 4.296 -10.548 0.792) 11.416 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( -10.258 10.258 17.190) 22.494 3.129 ( -17.877 17.877 12.076) 28.018 3.173 ( -10.981 10.981 -8.037) 17.486 3.343 ( -7.026 7.026 -9.937) 14.052 3.837 ( 2.947 -2.947 -0.779) 4.240 3.959 ( -0.496 0.496 7.420) 7.453 4.181 ( -4.484 4.484 3.766) 7.375 4.836 ( -0.970 0.970 -13.020) 13.092 5.064 ( 7.668 -7.668 0.795) 10.874 5.135 ( -4.709 4.709 17.176) 18.421 5.472 ( 2.680 -2.680 -2.830) 4.730 5.851 ( 3.678 -3.678 1.513) 5.417 6.535 ( -3.248 3.248 4.873) 6.696 6.753 ( -0.429 0.429 -2.555) 2.626 7.136 ( -1.379 1.379 -7.038) 7.304 7.470 ( -0.997 0.997 4.621) 4.831 7.792 ( -2.610 2.610 3.991) 5.436 8.276 ( 11.361 -11.361 -8.110) 17.997 8.559 ( 3.988 -3.988 -2.050) 6.000 8.871 ( 3.914 -3.914 -5.321) 7.678 10.353 ( -1.752 1.752 0.355) 2.502 10.687 ( -4.353 4.353 -0.230) 6.161 11.551 ( 1.540 -1.540 -3.986) 4.542 11.990 ( 1.774 -1.774 3.478) 4.289 12.218 ( -5.472 5.472 3.119) 8.343 12.778 ( 2.612 -2.612 -3.497) 5.087 14.739 ( 1.942 -1.942 2.067) 3.437 15.216 ( 5.420 -5.420 -3.865) 8.585 22.477 ( 0.718 -0.718 0.738) 1.255 22.751 ( 2.859 -2.859 -6.562) 7.707 23.276 ( -5.851 5.851 3.718) 9.072 23.736 ( -5.106 5.106 4.009) 8.260 24.582 ( -8.159 8.159 -1.132) 11.594 25.225 ( -0.533 0.533 -1.876) 2.022 25.300 ( 0.886 -0.886 -2.248) 2.573 26.470 ( 12.598 -12.598 2.174) 17.948 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 0.000 -4.637 -21.597) 22.089 2.590 ( 0.000 -28.079 -19.755) 34.333 2.974 ( -0.000 0.254 8.808) 8.812 3.530 ( 0.000 -20.696 4.677) 21.217 3.625 ( 0.000 -12.455 -8.928) 15.325 3.888 ( -0.000 4.627 -4.531) 6.476 4.048 ( -0.000 0.128 1.930) 1.934 4.355 ( 0.000 -12.512 -35.486) 37.627 4.810 ( 0.000 -6.501 -6.757) 9.377 5.293 ( -0.000 16.522 4.673) 17.170 5.656 ( -0.000 -0.145 0.448) 0.471 5.861 ( -0.000 2.684 -3.866) 4.706 6.482 ( -0.000 -3.116 10.355) 10.813 6.743 ( 0.000 -4.212 -3.917) 5.752 7.164 ( -0.000 5.027 2.226) 5.497 7.553 ( 0.000 -7.430 -6.727) 10.023 7.733 ( -0.000 6.697 12.272) 13.981 8.592 ( -0.000 10.953 -0.786) 10.981 8.714 ( -0.000 7.224 2.507) 7.647 9.140 ( -0.000 6.198 7.701) 9.885 10.201 ( 0.000 -0.676 -9.694) 9.718 10.582 ( 0.000 -15.449 -0.131) 15.450 11.642 ( -0.000 6.577 7.297) 9.823 12.041 ( 0.000 -2.651 -0.959) 2.819 12.106 ( -0.000 -1.254 6.479) 6.599 12.987 ( -0.000 3.387 11.601) 12.085 14.703 ( -0.000 10.393 -9.517) 14.092 15.364 ( 0.000 3.117 -6.305) 7.034 22.508 ( 0.000 0.405 -1.009) 1.087 22.986 ( 0.000 -16.506 10.722) 19.683 23.225 ( -0.000 4.216 -3.368) 5.396 23.308 ( 0.000 -0.503 0.280) 0.576 24.492 ( -0.000 -1.330 5.718) 5.871 25.253 ( -0.000 1.031 3.076) 3.244 25.370 ( -0.000 -0.166 1.910) 1.917 26.715 ( -0.000 9.164 -7.029) 11.549 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 12.637 -12.637 -22.272) 28.556 2.063 ( 16.795 -16.795 -20.187) 31.171 3.056 ( 2.353 -2.353 2.984) 4.469 3.230 ( 7.311 -7.311 9.683) 14.165 3.490 ( 9.551 -9.551 -10.979) 17.406 3.989 ( -3.970 3.970 -0.546) 5.640 3.998 ( 2.451 -2.451 -17.575) 17.913 4.234 ( 6.381 -6.381 -28.633) 30.021 4.727 ( 4.742 -4.742 -5.421) 8.623 5.486 ( -7.857 7.857 2.426) 11.373 5.627 ( -1.451 1.451 2.198) 3.007 5.891 ( -1.486 1.486 -4.321) 4.805 6.453 ( 2.643 -2.643 10.652) 11.289 6.688 ( 1.715 -1.715 -5.118) 5.664 7.318 ( -1.709 1.709 1.127) 2.667 7.378 ( -0.586 0.586 -4.289) 4.368 7.822 ( -1.606 1.606 16.737) 16.890 8.732 ( -5.866 5.866 1.081) 8.366 8.765 ( -4.100 4.100 -0.019) 5.798 9.208 ( -4.415 4.415 10.430) 12.157 10.206 ( 1.107 -1.107 -9.390) 9.520 10.385 ( 8.203 -8.203 -4.217) 12.343 11.699 ( 1.610 -1.610 4.220) 4.794 12.054 ( -1.001 1.001 5.118) 5.310 12.066 ( 0.177 -0.177 3.659) 3.668 13.021 ( -1.622 1.622 12.038) 12.254 14.850 ( -8.319 8.319 -6.140) 13.271 15.381 ( -3.160 3.160 -5.576) 7.146 22.498 ( -0.871 0.871 -0.934) 1.546 22.796 ( 11.192 -11.192 8.267) 17.856 23.165 ( -5.599 5.599 -2.806) 8.400 23.425 ( 5.876 -5.876 -0.809) 8.349 24.482 ( 1.554 -1.554 5.818) 6.220 25.265 ( 0.783 -0.783 5.044) 5.164 25.364 ( -0.491 0.491 0.805) 1.063 26.813 ( -8.652 8.652 -6.086) 13.666 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 5.615 25.837 -17.039) 31.454 3.006 ( 7.501 4.329 -0.351) 8.667 3.194 ( 11.609 10.635 -3.114) 16.049 3.732 ( -7.249 -2.763 0.602) 7.781 3.865 ( 11.212 1.096 -1.794) 11.408 3.985 ( 14.540 1.124 1.735) 14.686 4.135 ( 3.540 5.247 5.070) 8.110 4.627 ( 8.270 3.097 -28.750) 30.076 4.855 ( -16.193 -1.976 4.973) 17.055 4.960 ( 3.046 -0.280 -12.004) 12.387 5.593 ( -1.314 -5.275 0.169) 5.439 5.800 ( -0.867 -2.024 -2.980) 3.705 6.582 ( 3.153 3.266 9.136) 10.202 6.826 ( 3.421 0.458 1.132) 3.633 7.130 ( -4.241 3.627 4.409) 7.112 7.550 ( 1.529 -4.024 0.058) 4.305 7.733 ( 3.216 0.105 -5.517) 6.387 8.354 ( -6.936 -4.374 -1.465) 8.330 8.484 ( -9.917 -3.074 2.328) 10.640 8.976 ( -5.133 -4.535 2.188) 7.191 10.242 ( 0.710 2.756 -7.553) 8.071 10.841 ( 7.720 -2.279 1.154) 8.132 11.488 ( -8.854 4.435 7.265) 12.282 12.093 ( 2.068 -3.234 6.097) 7.204 12.188 ( 5.203 4.140 -0.280) 6.655 12.889 ( -4.278 -1.773 9.772) 10.814 14.570 ( -1.339 0.138 -10.519) 10.605 15.231 ( -3.737 -5.999 -8.333) 10.926 22.478 ( -0.216 -1.539 -1.230) 1.982 22.920 ( -5.442 -11.112 -2.901) 12.709 23.305 ( 6.134 6.594 10.065) 13.506 23.603 ( 4.979 13.921 4.264) 15.387 24.558 ( 0.707 5.138 4.334) 6.759 25.231 ( -1.940 0.939 1.189) 2.461 25.352 ( -1.331 -0.904 1.415) 2.143 26.471 ( -2.762 -11.027 -7.104) 13.405 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.881 ( 7.120 25.775 -11.912) 29.274 3.270 ( -2.452 12.599 9.285) 15.842 3.444 ( -6.847 -1.283 -9.840) 12.057 3.628 ( 0.794 9.214 5.097) 10.559 3.910 ( -14.959 -1.313 -0.991) 15.049 4.081 ( -2.051 -0.096 8.525) 8.769 4.272 ( 5.243 4.221 5.470) 8.673 4.616 ( -0.248 -5.374 -4.180) 6.812 4.813 ( 8.513 0.721 -12.064) 14.783 5.080 ( 3.868 0.726 -19.190) 19.590 5.423 ( -2.969 -4.797 -2.436) 6.145 5.754 ( 3.726 -5.157 -2.947) 7.012 6.721 ( 1.648 4.918 9.175) 10.540 6.849 ( -3.245 0.344 7.995) 8.635 7.128 ( -3.045 4.577 0.349) 5.508 7.587 ( -0.401 1.892 1.867) 2.688 7.759 ( 9.325 -4.012 -6.743) 12.187 8.048 ( -4.761 -12.937 -0.184) 13.787 8.415 ( 1.048 3.741 -4.019) 5.590 8.769 ( -2.464 -6.677 -2.736) 7.625 10.341 ( -0.465 5.684 -3.662) 6.778 10.759 ( -4.668 -3.326 -1.676) 5.972 11.528 ( -0.129 4.417 4.624) 6.395 12.053 ( 3.034 -4.875 6.230) 8.473 12.379 ( 0.271 7.032 4.741) 8.485 12.762 ( -1.307 -3.924 5.670) 7.018 14.643 ( 3.502 2.907 -7.542) 8.809 15.007 ( -1.362 -8.763 -10.835) 14.001 22.469 ( 1.066 0.180 -0.287) 1.118 22.645 ( -2.522 -6.610 -3.229) 7.777 23.486 ( -3.157 7.882 8.073) 11.716 23.895 ( 2.817 4.752 9.435) 10.933 24.729 ( -6.073 14.726 -1.031) 15.963 25.217 ( -1.111 0.809 0.276) 1.402 25.279 ( -1.991 -2.198 -0.250) 2.976 26.224 ( 8.825 -16.919 -4.289) 19.558 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 0.000 -4.161 -26.170) 26.498 1.547 ( 0.000 -30.885 -22.509) 38.218 2.888 ( 0.000 -11.154 -56.263) 57.358 2.948 ( 0.000 -5.287 -8.696) 10.177 3.291 ( 0.000 -8.010 1.528) 8.155 3.356 ( 0.000 -13.470 0.564) 13.482 4.121 ( -0.000 4.196 3.425) 5.416 4.176 ( -0.000 0.005 11.214) 11.214 4.462 ( 0.000 -7.281 -10.353) 12.657 5.586 ( -0.000 4.495 0.409) 4.514 5.623 ( 0.000 0.115 -4.404) 4.406 5.816 ( 0.000 1.212 -4.297) 4.465 6.560 ( 0.000 -4.100 -4.711) 6.245 6.742 ( -0.000 -0.896 17.710) 17.733 7.248 ( -0.000 5.988 -3.522) 6.947 7.343 ( 0.000 -2.383 -4.459) 5.056 8.192 ( -0.000 15.946 9.264) 18.441 8.766 ( -0.000 7.324 -1.277) 7.434 8.809 ( -0.000 2.669 -1.360) 2.996 9.452 ( -0.000 5.966 8.208) 10.147 9.956 ( 0.000 -1.004 -11.720) 11.763 10.220 ( 0.000 -21.772 1.448) 21.820 11.723 ( 0.000 -4.833 2.040) 5.246 12.172 ( -0.000 5.630 6.904) 8.909 12.236 ( -0.000 -0.975 8.067) 8.126 13.355 ( -0.000 2.086 19.390) 19.502 14.786 ( -0.000 23.624 -14.574) 27.758 15.209 ( 0.000 2.471 -15.342) 15.540 22.485 ( 0.000 0.369 -1.963) 1.998 22.790 ( 0.000 -24.049 10.246) 26.141 23.276 ( -0.000 2.597 0.792) 2.715 23.311 ( -0.000 -0.537 1.141) 1.261 24.630 ( -0.000 -0.862 10.072) 10.109 25.346 ( -0.000 1.760 -0.172) 1.769 25.396 ( -0.000 -2.040 5.749) 6.100 26.753 ( -0.000 12.845 -11.179) 17.028 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 7.443 28.989 -18.657) 35.269 2.248 ( 27.578 8.307 -19.712) 34.901 3.139 ( 11.068 5.448 -5.475) 13.496 3.351 ( 20.142 8.852 -31.480) 38.406 3.591 ( 12.753 7.235 1.809) 14.774 3.762 ( 13.091 7.204 -4.598) 15.633 3.934 ( -1.499 -7.104 -2.572) 7.702 4.270 ( 1.184 4.856 12.070) 13.064 4.622 ( 4.548 2.028 -9.381) 10.621 5.316 ( -12.044 -7.956 2.597) 14.666 5.630 ( -2.318 -0.859 1.002) 2.668 5.762 ( -2.453 -1.738 -4.117) 5.098 6.703 ( 6.393 2.777 -1.571) 7.145 6.784 ( 1.676 1.753 14.315) 14.519 7.172 ( -3.704 3.443 -4.301) 6.639 7.359 ( 5.052 -4.831 -6.412) 9.485 7.830 ( -11.723 -4.133 -3.439) 12.897 8.529 ( -11.819 -3.234 -1.948) 12.407 8.658 ( -5.482 -6.246 -0.988) 8.369 9.234 ( -9.506 -5.133 6.432) 12.573 10.033 ( 1.814 4.550 -9.881) 11.029 10.692 ( 15.250 3.071 10.057) 18.524 11.860 ( -3.851 4.009 9.838) 11.300 12.047 ( -0.191 2.415 -1.929) 3.097 12.208 ( 1.557 -5.245 6.943) 8.839 13.266 ( -4.572 -2.175 18.139) 18.833 14.335 ( -8.430 -4.131 -22.802) 24.659 15.086 ( -4.854 -4.586 -15.693) 17.055 22.456 ( -0.519 -1.390 -1.683) 2.243 23.001 ( -6.530 -8.760 -1.318) 11.005 23.391 ( 12.113 10.654 17.674) 23.929 23.553 ( 9.756 10.405 6.046) 15.492 24.671 ( 1.143 2.268 8.980) 9.332 25.316 ( -3.345 2.163 -0.247) 3.991 25.415 ( 0.306 -1.139 4.494) 4.646 26.372 ( -10.044 -11.443 -16.149) 22.195 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 11.338 25.173 -11.863) 30.049 2.967 ( 14.539 19.849 -15.585) 29.125 3.523 ( -1.985 3.565 1.217) 4.258 3.647 ( 6.835 0.937 -0.332) 6.907 3.906 ( 10.114 4.263 -5.188) 12.140 4.065 ( 17.268 8.788 -3.333) 19.661 4.148 ( 4.903 3.260 -15.479) 16.561 4.434 ( 5.241 5.994 12.004) 14.404 4.681 ( -1.424 -0.655 -11.851) 11.955 4.826 ( -15.126 -10.172 3.063) 18.484 5.466 ( -4.766 -6.315 -0.636) 7.937 5.642 ( -1.821 -5.749 -4.942) 7.797 6.874 ( 2.186 3.600 9.694) 10.569 6.916 ( 5.219 4.704 1.821) 7.258 7.201 ( -1.979 2.854 -3.390) 4.853 7.369 ( 5.478 -4.606 -6.375) 9.584 7.631 ( -1.997 -0.396 -6.460) 6.773 8.170 ( -9.817 -10.461 -1.576) 14.433 8.435 ( -4.631 -1.352 -1.042) 4.936 8.892 ( -9.811 -8.267 2.418) 13.055 10.219 ( 2.994 9.036 -5.901) 11.200 10.834 ( -0.742 -4.675 5.138) 6.986 11.725 ( -7.289 4.153 4.803) 9.667 12.101 ( 2.710 -8.757 4.973) 10.429 12.357 ( 10.100 9.812 5.757) 15.213 13.078 ( -6.751 -5.162 15.625) 17.787 14.304 ( 4.094 2.923 -17.213) 17.933 14.841 ( -6.538 -7.603 -15.573) 18.522 22.434 ( 0.577 -0.103 -0.957) 1.122 22.699 ( -5.725 -7.268 -0.793) 9.286 23.725 ( -0.961 12.765 10.791) 16.743 23.974 ( 12.045 4.466 14.005) 19.004 24.787 ( 0.444 8.123 3.507) 8.858 25.298 ( -5.151 4.250 -0.554) 6.700 25.351 ( -3.018 -2.489 1.838) 4.322 25.957 ( 0.367 -18.007 -12.992) 22.208 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.080 ( -1.921 1.921 -10.210) 10.565 3.104 ( -1.432 1.432 -7.743) 8.003 3.656 ( -7.865 7.865 -7.312) 13.311 3.687 ( -6.119 6.119 -0.611) 8.675 4.119 ( -5.324 5.324 4.471) 8.757 4.194 ( 1.266 -1.266 5.621) 5.900 4.408 ( 0.848 -0.848 -6.895) 6.999 4.472 ( 1.786 -1.786 4.215) 4.914 4.555 ( 2.197 -2.197 -16.924) 17.206 4.635 ( 6.840 -6.840 1.997) 9.877 5.331 ( -2.860 2.860 -5.030) 6.454 5.524 ( 5.882 -5.882 -6.995) 10.869 6.980 ( -1.653 1.653 5.618) 6.085 6.996 ( -1.165 1.165 4.730) 5.009 7.188 ( -3.593 3.593 -2.442) 5.637 7.431 ( 7.905 -7.905 -9.593) 14.732 7.675 ( -2.526 2.526 -0.033) 3.572 7.832 ( 4.896 -4.896 -2.649) 7.413 8.470 ( -4.323 4.323 -0.080) 6.114 8.604 ( 2.076 -2.076 -2.027) 3.567 10.444 ( -6.158 6.158 -0.369) 8.717 10.644 ( 1.696 -1.696 -2.621) 3.553 11.734 ( -4.212 4.212 6.284) 8.659 12.018 ( 7.485 -7.485 2.957) 10.991 12.693 ( -4.009 4.009 12.081) 13.345 12.833 ( 2.769 -2.769 11.273) 11.934 14.505 ( -0.866 0.866 -13.301) 13.357 14.574 ( 2.437 -2.437 -16.993) 17.339 22.488 ( -0.134 0.134 0.180) 0.261 22.512 ( 0.929 -0.929 -1.274) 1.830 23.851 ( -8.030 8.030 12.164) 16.641 24.148 ( 4.800 -4.800 15.021) 16.483 24.955 ( -12.380 12.380 -6.615) 18.716 25.207 ( 1.482 -1.482 -0.390) 2.132 25.304 ( -3.614 3.614 1.945) 5.468 25.759 ( 15.009 -15.009 -7.691) 22.576 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 0.000 -0.000 -29.336) 29.336 0.595 ( 0.000 -0.000 -29.336) 29.336 1.430 ( 0.000 -0.000 -70.449) 70.449 2.678 ( 0.000 -0.000 -7.329) 7.329 3.257 ( -0.000 0.000 1.218) 1.218 3.257 ( -0.000 0.000 1.218) 1.218 4.043 ( 0.000 -0.000 -13.228) 13.228 4.457 ( -0.000 0.000 15.383) 15.383 4.457 ( -0.000 0.000 15.383) 15.383 5.480 ( 0.000 -0.000 -9.503) 9.503 5.480 ( 0.000 -0.000 -9.503) 9.503 5.755 ( 0.000 -0.000 -2.674) 2.674 6.436 ( 0.000 -0.000 -2.822) 2.822 7.049 ( -0.000 0.000 11.654) 11.654 7.257 ( 0.000 -0.000 -2.286) 2.286 7.257 ( 0.000 -0.000 -2.286) 2.286 8.784 ( -0.000 0.000 13.309) 13.309 8.804 ( 0.000 -0.000 -1.457) 1.457 8.804 ( 0.000 -0.000 -1.457) 1.457 9.645 ( -0.000 0.000 4.430) 4.430 9.747 ( 0.000 -0.000 -7.158) 7.158 9.747 ( 0.000 -0.000 -7.158) 7.158 11.684 ( -0.000 0.000 0.311) 0.311 12.362 ( -0.000 0.000 5.097) 5.097 12.362 ( -0.000 0.000 5.097) 5.097 13.824 ( -0.000 0.000 24.729) 24.729 14.851 ( 0.000 -0.000 -22.628) 22.628 15.079 ( 0.000 -0.000 -0.863) 0.863 22.452 ( 0.000 -0.000 -1.563) 1.563 22.452 ( 0.000 -0.000 -1.563) 1.563 23.329 ( -0.000 0.000 1.048) 1.048 23.329 ( -0.000 0.000 1.048) 1.048 24.835 ( -0.000 0.000 10.493) 10.493 25.288 ( 0.000 -0.000 -5.043) 5.043 25.527 ( -0.000 0.000 6.772) 6.772 26.780 ( 0.000 -0.000 -5.764) 5.764 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 19.383 19.383 -16.211) 31.847 1.307 ( 25.148 25.148 -14.186) 38.290 1.910 ( 20.082 20.082 -49.824) 57.349 2.897 ( 10.013 10.013 -4.982) 15.012 3.436 ( 8.403 8.403 1.705) 12.006 3.452 ( 9.036 9.036 -0.101) 12.779 3.935 ( -4.857 -4.857 -9.199) 11.481 4.531 ( 2.802 2.802 10.112) 10.861 4.544 ( 2.353 2.353 14.792) 15.162 5.384 ( -4.806 -4.806 -8.091) 10.567 5.733 ( -1.228 -1.228 -2.517) 3.058 5.771 ( 4.285 4.285 15.227) 16.388 6.544 ( 5.374 5.374 -1.147) 7.686 7.036 ( -0.515 -0.515 10.287) 10.313 7.185 ( -2.618 -2.618 -3.839) 5.333 7.210 ( -2.069 -2.069 -2.996) 4.188 7.808 ( -15.228 -15.228 -30.955) 37.709 8.691 ( -5.575 -5.575 -1.515) 8.029 8.717 ( -4.701 -4.701 -1.604) 6.839 9.515 ( -6.073 -6.073 4.371) 9.637 9.811 ( 3.074 3.074 -6.669) 7.961 10.743 ( 16.792 16.792 32.403) 40.173 11.827 ( 7.268 7.268 1.788) 10.433 12.241 ( -7.937 -7.937 -0.748) 11.250 12.320 ( -2.054 -2.054 4.882) 5.681 13.770 ( -2.741 -2.741 24.028) 24.338 13.947 ( -16.037 -16.037 -45.858) 51.160 14.788 ( -3.097 -3.097 -22.230) 22.657 22.436 ( -0.661 -0.661 -1.346) 1.639 23.135 ( -6.445 -6.445 1.634) 9.260 23.443 ( 5.498 5.498 0.770) 7.813 23.605 ( 22.654 22.654 41.714) 52.597 24.852 ( 0.823 0.823 10.231) 10.298 25.289 ( 0.084 0.084 -4.848) 4.849 25.534 ( -0.408 -0.408 5.507) 5.537 26.199 ( -15.375 -15.375 -29.633) 36.754 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 19.056 19.056 -10.514) 28.927 2.339 ( 24.410 24.410 -9.148) 35.712 2.818 ( 23.004 23.004 -27.286) 42.461 3.411 ( 14.470 14.470 -1.899) 20.552 3.671 ( -7.671 -7.671 -5.793) 12.298 3.885 ( 9.858 9.858 -1.666) 14.040 3.887 ( 12.722 12.722 3.228) 18.278 4.605 ( -0.142 -0.142 2.921) 2.928 4.625 ( 2.049 2.049 12.108) 12.450 5.083 ( -10.030 -10.030 -4.050) 14.751 5.633 ( -3.986 -3.986 -2.656) 6.231 5.673 ( -7.628 -7.628 8.805) 13.925 6.814 ( 6.766 6.766 2.634) 9.924 7.023 ( 0.033 0.033 6.654) 6.655 7.131 ( -1.180 -1.180 -4.287) 4.600 7.155 ( 1.517 1.517 -7.621) 7.918 7.478 ( -3.367 -3.367 -16.749) 17.413 8.362 ( -10.291 -10.291 -1.504) 14.631 8.499 ( -4.951 -4.951 -1.331) 7.128 9.176 ( -10.221 -10.221 3.297) 14.825 10.006 ( 6.622 6.622 -4.824) 10.535 11.067 ( 0.077 0.077 19.008) 19.008 11.836 ( -6.851 -6.851 -11.043) 14.691 12.199 ( -3.845 -3.845 4.237) 6.894 12.266 ( 12.524 12.524 8.557) 19.671 13.594 ( -6.060 -6.060 21.713) 23.344 13.831 ( 4.181 4.181 -20.942) 21.761 14.606 ( -5.682 -5.682 -20.731) 22.234 22.413 ( -0.202 -0.202 -0.796) 0.846 22.827 ( -7.433 -7.433 0.100) 10.513 23.754 ( 9.379 9.379 0.991) 13.301 24.200 ( 8.677 8.677 31.222) 33.547 24.898 ( 1.409 1.409 8.578) 8.806 25.303 ( 0.735 0.735 -4.220) 4.346 25.446 ( -4.542 -4.542 -3.213) 7.182 25.709 ( -9.078 -9.078 -18.652) 22.643 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( 15.067 15.067 -9.707) 23.415 3.049 ( 0.527 0.527 -11.444) 11.468 3.477 ( 7.418 7.418 -0.323) 10.496 3.698 ( 19.598 19.598 -13.469) 30.815 3.926 ( -2.761 -2.761 -0.575) 3.947 4.045 ( 9.605 9.605 -0.664) 13.599 4.271 ( -2.985 -2.985 -3.684) 5.602 4.531 ( -4.514 -4.514 3.329) 7.199 4.639 ( -2.950 -2.950 3.062) 5.175 4.797 ( 4.088 4.088 12.910) 14.146 5.302 ( -7.149 -7.149 -3.662) 10.753 5.402 ( -7.054 -7.054 -4.907) 11.117 7.023 ( 2.572 2.572 -0.281) 3.648 7.037 ( 0.575 0.575 2.102) 2.254 7.148 ( 1.736 1.736 -4.531) 5.153 7.199 ( -0.184 -0.184 -4.802) 4.809 7.529 ( 5.902 5.902 -5.785) 10.156 7.904 ( -11.435 -11.435 -1.723) 16.262 8.434 ( 3.120 3.120 -0.440) 4.434 8.738 ( -10.437 -10.437 1.299) 14.818 10.346 ( 10.020 10.020 -2.033) 14.316 10.789 ( -10.945 -10.945 3.423) 15.853 11.817 ( 3.961 3.961 -0.777) 5.655 12.015 ( -5.056 -5.056 2.946) 7.733 12.797 ( 12.910 12.910 12.478) 22.114 13.269 ( -9.966 -9.966 17.472) 22.448 14.068 ( 6.680 6.680 -15.722) 18.342 14.346 ( -6.868 -6.868 -17.828) 20.302 22.441 ( 1.806 1.806 -0.219) 2.563 22.574 ( -4.815 -4.815 0.066) 6.810 24.148 ( 8.994 8.994 6.409) 14.243 24.367 ( -0.664 -0.664 21.219) 21.239 24.974 ( 2.689 2.689 1.604) 4.128 25.169 ( -7.151 -7.151 -12.082) 15.756 25.357 ( 1.991 1.991 -3.198) 4.261 25.470 ( -3.710 -3.710 -3.475) 6.293 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( -0.000 16.221 0.000) 16.221 0.675 ( -0.000 32.749 0.000) 32.749 1.184 ( -0.000 57.093 0.000) 57.093 2.729 ( -0.000 11.716 0.000) 11.716 3.331 ( -0.000 6.036 0.000) 6.036 3.393 ( -0.000 11.730 0.000) 11.730 3.872 ( 0.000 -2.938 -0.000) 2.938 4.667 ( -0.000 0.404 0.000) 0.404 4.682 ( -0.000 2.658 0.000) 2.658 5.328 ( 0.000 -1.541 -0.000) 1.541 5.719 ( 0.000 -0.922 -0.000) 0.922 6.373 ( 0.000 -9.241 -0.000) 9.241 6.462 ( -0.000 5.300 0.000) 5.300 6.956 ( 0.000 -0.858 -0.000) 0.858 7.159 ( 0.000 -0.943 -0.000) 0.943 7.200 ( 0.000 -2.801 -0.000) 2.801 7.240 ( -0.000 0.628 0.000) 0.628 8.715 ( 0.000 -8.150 -0.000) 8.150 8.763 ( 0.000 -2.490 -0.000) 2.490 9.625 ( 0.000 -6.297 -0.000) 6.297 9.688 ( -0.000 1.297 0.000) 1.297 11.426 ( -0.000 4.234 0.000) 4.234 11.795 ( -0.000 9.805 0.000) 9.805 12.153 ( 0.000 -20.339 -0.000) 20.339 12.425 ( -0.000 0.964 0.000) 0.964 13.089 ( -0.000 12.862 0.000) 12.862 14.234 ( 0.000 -3.888 -0.000) 3.888 14.406 ( 0.000 -1.618 -0.000) 1.618 22.431 ( 0.000 -0.376 -0.000) 0.376 23.276 ( 0.000 -5.813 -0.000) 5.813 23.348 ( -0.000 0.728 0.000) 0.728 24.353 ( -0.000 9.635 0.000) 9.635 24.914 ( 0.000 -5.854 -0.000) 5.854 25.208 ( -0.000 0.030 0.000) 0.030 25.557 ( 0.000 -3.072 -0.000) 3.072 25.755 ( -0.000 1.475 0.000) 1.475 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 49.058 8.090 0.000) 49.721 1.462 ( 13.216 26.583 0.000) 29.687 2.321 ( 3.405 49.953 0.000) 50.068 3.137 ( 9.552 16.565 0.000) 19.122 3.619 ( 10.363 10.471 0.000) 14.732 3.729 ( -5.285 -5.353 -0.000) 7.522 3.761 ( 4.961 17.831 0.000) 18.509 4.642 ( 1.780 -6.288 -0.000) 6.535 4.770 ( -0.258 5.450 0.000) 5.456 5.186 ( -8.050 -3.929 -0.000) 8.958 5.668 ( -1.909 -2.808 -0.000) 3.396 6.014 ( -7.303 -13.680 -0.000) 15.507 6.751 ( 9.566 6.820 0.000) 11.748 6.943 ( 0.712 -0.150 0.000) 0.728 7.117 ( -1.187 -1.390 -0.000) 1.828 7.131 ( -2.362 -1.042 -0.000) 2.582 7.252 ( -0.184 1.598 0.000) 1.609 8.469 ( -2.736 -12.527 -0.000) 12.822 8.618 ( -6.571 -4.525 -0.000) 7.978 9.380 ( -5.841 -11.450 -0.000) 12.854 9.805 ( 6.889 2.952 0.000) 7.495 11.541 ( -1.309 9.223 0.000) 9.315 11.630 ( -6.179 -22.439 -0.000) 23.274 12.140 ( 8.722 14.045 0.000) 16.533 12.365 ( -6.899 0.992 -0.000) 6.969 13.419 ( 7.375 9.326 0.000) 11.889 14.073 ( -4.670 -7.324 -0.000) 8.686 14.332 ( -2.251 -3.212 -0.000) 3.922 22.412 ( -0.568 -0.421 -0.000) 0.707 22.995 ( -8.682 -7.642 -0.000) 11.566 23.535 ( 11.698 2.866 0.000) 12.044 24.626 ( 1.840 12.911 0.000) 13.042 24.846 ( 9.390 -13.091 -0.000) 16.110 25.216 ( 0.606 0.441 0.000) 0.750 25.428 ( -9.233 0.273 -0.000) 9.237 25.682 ( -5.872 -0.706 -0.000) 5.914 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 13.422 20.201 0.000) 24.254 2.453 ( 42.553 6.661 0.000) 43.071 3.214 ( 2.337 17.415 0.000) 17.571 3.548 ( -4.597 12.561 0.000) 13.375 3.714 ( 13.650 15.540 0.000) 20.684 3.987 ( 3.616 -0.489 0.000) 3.648 4.188 ( 7.037 6.654 0.000) 9.685 4.533 ( 5.962 -2.317 0.000) 6.397 4.845 ( -12.752 -8.694 -0.000) 15.434 4.881 ( -1.824 9.507 0.000) 9.680 5.492 ( -6.726 -9.244 -0.000) 11.432 5.534 ( -10.156 -12.972 -0.000) 16.474 6.991 ( 1.259 1.836 0.000) 2.226 7.046 ( 3.811 2.366 0.000) 4.486 7.083 ( 1.118 2.441 0.000) 2.685 7.098 ( -1.804 2.859 0.000) 3.380 7.350 ( 3.695 6.205 0.000) 7.222 8.109 ( -8.841 -11.527 -0.000) 14.527 8.412 ( -2.309 -2.699 -0.000) 3.552 8.960 ( -9.079 -13.728 -0.000) 16.459 10.083 ( 12.323 5.188 0.000) 13.371 11.045 ( -7.652 -20.644 -0.000) 22.017 11.743 ( 0.166 11.311 0.000) 11.312 12.205 ( -9.543 -0.077 -0.000) 9.544 12.667 ( 13.395 14.672 0.000) 19.867 13.669 ( 1.409 -6.354 -0.000) 6.508 13.802 ( -3.533 1.597 -0.000) 3.877 14.191 ( -3.812 -4.529 -0.000) 5.919 22.412 ( 0.774 0.742 0.000) 1.072 22.692 ( -6.632 -6.168 -0.000) 9.057 23.900 ( 17.065 3.539 0.000) 17.428 24.689 ( 7.803 -20.778 -0.000) 22.195 24.897 ( -1.227 12.658 0.000) 12.717 25.241 ( -14.805 6.474 -0.000) 16.159 25.263 ( 2.051 1.744 0.000) 2.692 25.528 ( -4.938 -3.159 -0.000) 5.862 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.793 ( -11.434 -9.132 -0.000) 14.633 2.793 ( 9.132 11.434 0.000) 14.633 3.526 ( -2.603 -31.172 -0.000) 31.281 3.526 ( 31.172 2.603 0.000) 31.281 4.081 ( -18.290 -3.404 -0.000) 18.604 4.081 ( 3.404 18.290 0.000) 18.604 4.335 ( -15.243 -12.322 -0.000) 19.600 4.335 ( 12.322 15.243 0.000) 19.600 4.950 ( -14.191 -13.835 -0.000) 19.819 4.950 ( 13.835 14.191 0.000) 19.819 5.178 ( -10.372 -5.733 -0.000) 11.850 5.178 ( 5.733 10.372 0.000) 11.850 7.035 ( -0.408 -0.960 -0.000) 1.043 7.035 ( 0.960 0.408 0.000) 1.043 7.152 ( -1.684 1.064 0.000) 1.992 7.152 ( -1.064 1.684 0.000) 1.992 7.674 ( -11.936 -8.237 -0.000) 14.503 7.674 ( 8.237 11.936 0.000) 14.503 8.534 ( -6.077 -9.801 -0.000) 11.532 8.534 ( 9.801 6.077 0.000) 11.532 10.508 ( -6.582 -16.661 -0.000) 17.914 10.508 ( 16.661 6.582 0.000) 17.914 11.984 ( -9.911 0.484 -0.000) 9.922 11.984 ( -0.484 9.911 0.000) 9.922 13.233 ( -11.763 -13.751 -0.000) 18.096 13.233 ( 13.751 11.763 0.000) 18.096 13.997 ( -5.287 -5.138 -0.000) 7.373 13.997 ( 5.138 5.287 0.000) 7.373 22.492 ( -3.367 -3.374 -0.000) 4.766 22.492 ( 3.374 3.367 0.000) 4.766 24.332 ( 2.768 -18.342 -0.000) 18.549 24.332 ( 18.342 -2.768 0.000) 18.549 25.088 ( -10.535 7.885 0.000) 13.159 25.088 ( -7.885 10.535 0.000) 13.159 25.372 ( -1.985 -1.892 0.000) 2.742 25.372 ( 1.892 1.985 0.000) 2.742 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -0.000 11.444 19.443) 22.561 1.670 ( -0.000 24.945 26.875) 36.668 2.543 ( -0.000 44.278 26.303) 51.501 3.059 ( -0.000 14.678 1.970) 14.809 3.505 ( -0.000 11.847 -0.294) 11.851 3.696 ( -0.000 17.155 -0.956) 17.182 3.899 ( 0.000 -4.882 9.129) 10.353 4.517 ( 0.000 3.505 -18.243) 18.577 4.581 ( 0.000 -1.804 -3.567) 3.997 5.461 ( -0.000 -0.591 11.111) 11.127 5.684 ( 0.000 -6.605 -21.564) 22.553 5.712 ( 0.000 -2.235 2.438) 3.307 6.632 ( -0.000 8.984 1.524) 9.112 7.002 ( 0.000 -2.334 -5.226) 5.724 7.075 ( 0.000 -2.814 -0.039) 2.815 7.303 ( -0.000 2.398 4.217) 4.851 7.583 ( 0.000 -14.174 26.625) 30.163 8.515 ( 0.000 -12.727 1.909) 12.869 8.702 ( 0.000 -4.928 1.221) 5.077 9.397 ( 0.000 -11.246 -4.082) 11.964 9.797 ( -0.000 2.013 6.886) 7.174 11.029 ( -0.000 15.356 -26.797) 30.885 11.946 ( -0.000 4.431 3.421) 5.598 11.982 ( 0.000 -9.789 -2.799) 10.181 12.399 ( 0.000 1.587 -5.082) 5.324 13.667 ( 0.000 -8.006 -6.923) 10.584 13.842 ( -0.000 -2.570 17.511) 17.699 14.745 ( -0.000 -5.002 22.476) 23.026 22.436 ( -0.000 -0.695 1.533) 1.683 23.120 ( 0.000 -7.570 -0.458) 7.584 23.357 ( -0.000 1.430 -1.211) 1.874 23.928 ( -0.000 21.300 -36.678) 42.414 24.830 ( 0.000 -0.892 -6.860) 6.918 25.234 ( 0.000 -3.307 4.421) 5.521 25.518 ( 0.000 -2.245 -3.444) 4.111 26.102 ( -0.000 -7.830 24.038) 25.281 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 37.719 10.073 8.263) 39.905 2.245 ( 9.617 20.114 21.631) 31.064 3.367 ( 1.594 25.568 10.883) 27.833 3.470 ( 9.444 19.388 5.670) 22.299 3.696 ( -5.298 -2.860 3.645) 7.038 3.864 ( 5.865 13.258 -0.463) 14.504 4.086 ( 2.158 9.760 -0.875) 10.034 4.459 ( 2.951 -7.620 4.160) 9.170 4.645 ( 2.291 5.107 -17.268) 18.153 5.183 ( -14.230 -7.949 -2.774) 16.534 5.554 ( -0.130 -9.182 -2.348) 9.478 5.645 ( -2.056 -2.979 2.589) 4.450 6.869 ( 3.161 8.824 -2.150) 9.616 6.996 ( 1.164 -0.463 -4.736) 4.899 7.082 ( 1.587 1.778 2.426) 3.400 7.293 ( -4.509 2.622 9.629) 10.951 7.430 ( 1.438 -0.889 12.053) 12.171 8.236 ( -2.141 -11.461 2.409) 11.905 8.516 ( -5.564 -6.664 0.377) 8.689 9.082 ( -5.008 -13.938 -2.289) 14.986 9.920 ( 7.433 2.556 5.428) 9.552 11.054 ( -2.807 -11.869 -7.894) 14.528 11.767 ( -0.824 2.482 -2.080) 3.342 12.296 ( 4.066 10.465 -7.514) 13.510 12.376 ( -2.965 4.775 -5.104) 7.592 13.507 ( -1.477 -8.315 -16.644) 18.664 13.888 ( 1.324 5.750 15.766) 16.834 14.584 ( -3.917 -6.528 21.379) 22.694 22.417 ( -0.219 -0.328 1.168) 1.233 22.842 ( -7.683 -7.546 0.431) 10.778 23.555 ( 13.311 0.953 -2.025) 13.498 24.246 ( 6.167 1.919 -22.243) 23.162 24.854 ( 0.090 3.374 -8.303) 8.963 25.193 ( 1.669 -2.130 1.943) 3.331 25.441 ( -1.686 -3.409 -1.938) 4.268 25.929 ( -10.391 1.964 18.636) 21.427 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 30.149 11.115 2.377) 32.220 2.819 ( 16.215 7.990 15.803) 24.011 3.277 ( -6.133 -10.868 7.049) 14.332 3.680 ( -3.894 -25.275 6.624) 26.417 3.969 ( 14.897 10.085 -2.520) 18.165 4.090 ( 2.884 16.444 6.847) 18.044 4.296 ( 1.693 8.468 -0.087) 8.636 4.581 ( -9.097 -3.976 -4.523) 10.910 4.731 ( -0.859 6.956 -0.510) 7.028 4.829 ( -0.215 2.241 -17.179) 17.326 5.294 ( -6.971 -6.607 3.865) 10.353 5.506 ( -7.350 0.604 8.536) 11.281 7.009 ( 1.478 -0.799 -2.613) 3.106 7.018 ( 0.679 1.483 -1.655) 2.323 7.131 ( 0.743 0.142 0.854) 1.141 7.342 ( -3.789 7.770 10.059) 13.263 7.567 ( 4.333 7.875 2.607) 9.359 7.956 ( -9.981 -5.458 3.865) 12.015 8.362 ( 4.511 -2.342 -1.228) 5.229 8.680 ( -6.450 -11.946 1.190) 13.628 10.193 ( 13.558 2.608 2.260) 13.990 10.641 ( -3.271 -17.795 2.471) 18.261 11.899 ( -2.201 9.233 -9.296) 13.285 12.224 ( -9.523 3.569 -0.881) 10.207 12.769 ( 11.647 8.948 -13.646) 20.048 13.241 ( -6.514 -9.018 -15.215) 18.848 14.090 ( 4.926 6.893 16.116) 18.207 14.343 ( -6.134 -6.586 18.772) 20.818 22.442 ( 1.952 1.631 0.583) 2.610 22.579 ( -4.957 -5.088 0.371) 7.114 23.843 ( 14.374 -3.006 -7.124) 16.322 24.263 ( 8.633 -12.569 -2.105) 15.393 24.937 ( -4.186 7.216 -16.423) 18.420 25.222 ( 1.696 1.447 -0.327) 2.253 25.328 ( -2.277 -3.127 -1.442) 4.128 25.796 ( -12.143 8.301 16.939) 22.434 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -0.000 8.638 20.182) 21.952 2.638 ( -0.000 19.276 24.347) 31.054 3.213 ( -0.000 5.404 -9.131) 10.610 3.752 ( -0.000 6.430 5.811) 8.667 3.803 ( -0.000 14.611 1.030) 14.647 3.915 ( -0.000 18.482 14.591) 23.548 4.091 ( -0.000 7.098 9.715) 12.032 4.265 ( 0.000 5.433 -13.841) 14.870 4.622 ( -0.000 -2.986 14.188) 14.499 5.112 ( 0.000 -15.037 -12.962) 19.853 5.607 ( -0.000 -1.712 4.301) 4.629 5.745 ( -0.000 -0.284 4.496) 4.505 6.791 ( 0.000 1.183 -12.736) 12.791 6.821 ( -0.000 6.930 -0.229) 6.933 7.113 ( -0.000 0.759 1.873) 2.021 7.544 ( -0.000 7.680 9.565) 12.267 7.615 ( 0.000 -9.643 4.717) 10.735 8.317 ( 0.000 -10.533 3.588) 11.127 8.578 ( 0.000 -9.114 -0.932) 9.162 9.076 ( 0.000 -10.442 -3.008) 10.867 10.013 ( -0.000 1.600 10.268) 10.391 10.930 ( -0.000 3.714 -5.829) 6.912 11.627 ( 0.000 -7.288 -10.007) 12.380 12.141 ( -0.000 9.247 -1.273) 9.334 12.294 ( 0.000 1.538 -8.368) 8.508 13.174 ( 0.000 -6.318 -16.456) 17.627 14.270 ( -0.000 0.047 19.164) 19.164 15.031 ( -0.000 -5.826 17.458) 18.404 22.459 ( -0.000 -0.853 2.180) 2.340 22.981 ( 0.000 -8.625 3.052) 9.149 23.358 ( -0.000 1.767 -2.013) 2.679 23.703 ( -0.000 12.231 -22.296) 25.430 24.659 ( 0.000 0.643 -9.132) 9.155 25.220 ( 0.000 -3.052 1.357) 3.341 25.402 ( 0.000 -2.380 -2.618) 3.539 26.380 ( -0.000 -1.462 13.876) 13.953 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 30.116 7.763 13.562) 33.929 3.005 ( 4.492 11.561 19.975) 23.512 3.383 ( 5.158 -2.252 -9.297) 10.867 3.575 ( 1.882 -12.373 -1.017) 12.556 3.933 ( -2.497 -13.798 1.086) 14.064 4.136 ( 3.166 10.107 -3.123) 11.042 4.390 ( 1.191 12.662 8.119) 15.088 4.457 ( 3.424 10.300 -0.647) 10.873 4.666 ( 0.526 3.057 9.826) 10.304 4.809 ( -5.662 -2.015 -4.610) 7.575 5.494 ( -5.130 -4.498 3.429) 7.636 5.754 ( -2.860 3.245 5.537) 7.026 6.836 ( 2.579 0.667 -9.694) 10.053 6.946 ( 0.336 3.330 -3.762) 5.035 7.113 ( 1.484 -3.087 -1.725) 3.835 7.543 ( 1.441 3.180 3.025) 4.620 7.677 ( -3.786 7.310 10.218) 13.121 8.188 ( -1.615 -0.436 7.106) 7.300 8.313 ( -2.667 -10.732 -2.238) 11.283 8.833 ( -4.435 -8.566 2.573) 9.983 10.100 ( 5.437 1.474 7.866) 9.675 10.742 ( -1.122 -15.464 3.269) 15.846 11.685 ( -0.179 8.220 -13.894) 16.144 12.280 ( -3.691 1.792 -6.902) 8.029 12.368 ( 5.444 6.104 -7.605) 11.168 13.027 ( -2.399 -5.375 -13.614) 14.832 14.353 ( 1.953 5.595 15.837) 16.910 14.856 ( -5.136 -5.612 18.876) 20.351 22.443 ( 0.284 -0.025 1.797) 1.820 22.718 ( -5.910 -7.420 2.550) 9.822 23.490 ( 7.759 0.005 -5.312) 9.403 23.918 ( 9.522 -1.941 -11.990) 15.434 24.691 ( 0.118 1.764 -11.138) 11.278 25.199 ( 0.808 0.017 0.504) 0.953 25.334 ( -1.447 -2.538 -1.667) 3.364 26.323 ( -8.899 5.607 12.485) 16.325 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.815 ( 13.038 -13.038 8.267) 20.207 2.846 ( 12.021 -12.022 6.635) 18.250 3.316 ( 4.424 -4.424 22.498) 23.352 3.464 ( 2.944 -2.944 -8.246) 9.237 3.817 ( 8.874 -8.874 -14.987) 19.548 4.323 ( -4.170 4.170 -1.632) 6.119 4.498 ( -3.078 3.078 0.213) 4.358 4.505 ( -0.720 0.720 -10.506) 10.555 4.615 ( -0.219 0.219 18.903) 18.905 4.978 ( -8.620 8.620 2.495) 12.444 5.309 ( -1.154 1.154 4.953) 5.215 5.754 ( -5.027 5.027 6.732) 9.791 6.896 ( 2.238 -2.238 -7.020) 7.700 6.944 ( 0.504 -0.504 -6.387) 6.427 7.104 ( 1.139 -1.139 -1.976) 2.549 7.606 ( 0.338 -0.338 -1.617) 1.686 7.799 ( -8.970 8.970 13.341) 18.409 7.979 ( 0.125 -0.126 -2.869) 2.875 8.326 ( 0.658 -0.658 6.561) 6.626 8.638 ( 0.310 -0.310 6.223) 6.238 10.233 ( 3.887 -3.887 3.444) 6.486 10.494 ( 7.455 -7.455 8.108) 13.300 11.787 ( -5.381 5.381 -14.231) 16.138 12.249 ( -3.715 3.715 -5.774) 7.806 12.523 ( 4.098 -4.098 -12.586) 13.856 12.917 ( -1.431 1.431 -10.024) 10.227 14.496 ( -0.231 0.231 12.742) 12.746 14.680 ( -2.440 2.440 21.459) 21.734 22.487 ( 0.254 -0.254 0.178) 0.401 22.530 ( 0.521 -0.521 3.293) 3.375 23.581 ( 4.559 -4.559 -8.806) 10.914 23.994 ( 10.998 -10.998 -3.639) 15.973 24.713 ( -1.222 1.222 -12.327) 12.447 25.231 ( -0.045 0.045 -1.481) 1.482 25.268 ( -0.654 0.654 -0.579) 1.091 26.283 ( -10.248 10.248 11.786) 18.680 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( -0.000 5.450 14.966) 15.927 2.978 ( 0.000 -0.464 -15.526) 15.533 3.365 ( -0.000 9.910 13.366) 16.639 3.572 ( 0.000 -11.742 -0.118) 11.743 3.949 ( 0.000 -20.818 -0.838) 20.835 4.033 ( -0.000 8.748 -2.625) 9.133 4.143 ( 0.000 2.309 -9.915) 10.181 4.681 ( -0.000 -1.926 5.681) 5.998 4.811 ( -0.000 13.601 4.789) 14.419 5.048 ( -0.000 4.385 17.882) 18.412 5.611 ( 0.000 -2.647 2.323) 3.522 5.850 ( -0.000 3.407 1.704) 3.810 6.595 ( 0.000 1.561 -8.900) 9.036 6.889 ( -0.000 2.314 -2.239) 3.220 6.988 ( 0.000 -5.625 -7.456) 9.339 7.547 ( 0.000 -1.026 -0.140) 1.035 7.874 ( -0.000 3.221 3.508) 4.763 8.324 ( -0.000 2.611 6.140) 6.672 8.349 ( 0.000 -5.015 1.796) 5.326 8.935 ( 0.000 -3.777 2.656) 4.617 10.230 ( -0.000 0.668 8.059) 8.087 10.815 ( 0.000 -12.936 2.677) 13.210 11.438 ( -0.000 8.762 -8.696) 12.344 12.147 ( 0.000 0.599 -7.745) 7.768 12.221 ( 0.000 1.651 -3.354) 3.738 12.838 ( 0.000 -2.017 -6.958) 7.244 14.590 ( -0.000 3.733 8.945) 9.693 15.228 ( -0.000 -2.923 11.789) 12.146 22.486 ( -0.000 -0.629 1.947) 2.046 22.885 ( 0.000 -10.315 6.363) 12.120 23.347 ( -0.000 1.373 -2.296) 2.675 23.507 ( 0.000 5.087 -14.674) 15.531 24.513 ( 0.000 -0.172 -5.729) 5.731 25.200 ( 0.000 -0.376 0.297) 0.479 25.328 ( 0.000 -1.731 -0.257) 1.749 26.604 ( -0.000 4.134 6.006) 7.291 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 26.717 4.368 10.724) 29.119 3.052 ( 7.274 -0.730 -15.303) 16.959 3.112 ( -2.832 -31.372 9.042) 32.771 3.357 ( 3.554 -13.401 -15.120) 20.514 3.714 ( -0.181 2.369 17.335) 17.497 4.177 ( 1.027 0.754 -14.866) 14.921 4.235 ( 2.396 5.768 -7.788) 9.983 4.582 ( -0.985 -5.377 3.064) 6.267 5.075 ( 1.399 3.026 13.054) 13.473 5.153 ( -2.479 12.219 7.967) 14.796 5.497 ( -5.418 -1.907 3.874) 6.928 5.912 ( -2.157 4.160 1.549) 4.936 6.642 ( 3.266 -0.709 -10.133) 10.670 6.817 ( -3.202 -1.851 -6.394) 7.387 7.012 ( 4.138 -0.472 -1.901) 4.578 7.538 ( 0.216 -0.865 -2.353) 2.516 7.819 ( 2.348 -6.228 -4.756) 8.180 8.282 ( -8.769 7.162 11.934) 16.450 8.490 ( 0.938 8.412 8.172) 11.766 8.824 ( -3.502 -2.625 6.730) 8.028 10.263 ( 2.002 0.213 5.981) 6.311 10.549 ( 2.535 -11.951 5.544) 13.416 11.622 ( -1.502 7.554 -8.107) 11.183 12.144 ( -1.113 0.650 -8.279) 8.379 12.238 ( 3.058 -2.976 -7.738) 8.837 12.815 ( -1.314 0.958 -3.631) 3.979 14.692 ( 0.411 4.195 8.093) 9.125 15.137 ( -4.465 0.120 14.608) 15.276 22.481 ( 0.593 0.306 1.340) 1.497 22.652 ( -2.111 -6.766 5.596) 9.031 23.360 ( 0.447 0.151 -7.256) 7.272 23.667 ( 10.613 -4.901 -6.283) 13.271 24.523 ( 1.080 -0.513 -6.541) 6.650 25.202 ( 0.362 -0.100 -0.422) 0.565 25.296 ( -1.224 0.178 0.634) 1.390 26.647 ( -7.421 8.056 5.895) 12.439 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( -13.850 13.850 18.168) 26.716 2.846 ( -19.906 19.906 14.335) 31.591 3.303 ( -9.781 9.781 -4.403) 14.516 3.583 ( -7.463 7.463 -11.592) 15.677 3.812 ( 2.846 -2.846 2.010) 4.498 3.846 ( -6.261 6.261 5.095) 10.216 4.165 ( -5.596 5.596 -2.818) 8.400 4.560 ( -8.832 8.832 35.354) 37.495 4.915 ( -3.345 3.345 9.995) 11.057 5.056 ( 12.543 -12.543 -4.760) 18.367 5.522 ( 3.548 -3.548 -2.162) 5.463 5.793 ( 3.399 -3.399 3.987) 6.245 6.586 ( -3.785 3.785 -9.562) 10.958 6.789 ( -3.661 3.661 -0.473) 5.199 7.297 ( 0.498 -0.498 -5.114) 5.162 7.365 ( -0.290 0.290 5.882) 5.896 7.747 ( 1.119 -1.119 0.179) 1.593 8.382 ( 10.987 -10.987 -2.598) 15.753 8.563 ( 4.757 -4.757 1.176) 6.830 8.978 ( 6.586 -6.586 -5.533) 10.833 10.286 ( -2.984 2.984 6.166) 7.472 10.683 ( -4.641 4.641 -0.812) 6.613 11.700 ( 1.234 -1.234 -9.851) 10.004 11.988 ( 2.286 -2.286 -3.167) 4.526 12.179 ( -5.687 5.687 1.395) 8.163 12.918 ( 3.556 -3.556 -10.557) 11.694 14.601 ( 2.597 -2.597 11.852) 12.408 15.191 ( 6.125 -6.125 6.323) 10.724 22.458 ( 0.808 -0.808 1.115) 1.597 22.836 ( 7.059 -7.059 -1.267) 10.064 23.324 ( -10.775 10.775 -9.772) 18.102 23.703 ( -6.221 6.221 -0.255) 8.801 24.628 ( -6.543 6.543 -3.620) 9.936 25.287 ( -0.134 0.134 -4.283) 4.287 25.345 ( 0.285 -0.285 -1.805) 1.849 26.359 ( 13.213 -13.213 9.109) 20.788 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 0.000 -1.067 -10.681) 10.734 2.816 ( -0.000 1.700 3.264) 3.681 2.963 ( 0.000 -25.772 -17.682) 31.254 3.375 ( 0.000 -23.054 9.562) 24.958 3.853 ( 0.000 -7.231 -13.536) 15.346 3.916 ( -0.000 8.445 1.732) 8.621 4.085 ( -0.000 3.969 -4.809) 6.236 4.734 ( 0.000 -8.486 10.699) 13.656 4.994 ( 0.000 -3.427 -20.387) 20.673 5.245 ( -0.000 13.753 0.697) 13.771 5.623 ( -0.000 -0.978 2.571) 2.750 5.922 ( -0.000 3.522 -2.055) 4.078 6.436 ( 0.000 -2.853 -5.353) 6.066 6.830 ( 0.000 -1.221 -4.681) 4.837 6.995 ( -0.000 4.461 12.319) 13.102 7.554 ( -0.000 -0.074 3.817) 3.817 7.681 ( 0.000 -9.175 -6.096) 11.015 8.573 ( -0.000 9.788 3.087) 10.263 8.607 ( -0.000 9.077 8.412) 12.375 8.995 ( -0.000 0.858 6.710) 6.764 10.316 ( 0.000 -0.023 -0.941) 0.941 10.587 ( 0.000 -12.584 0.986) 12.623 11.555 ( -0.000 8.158 0.622) 8.182 12.047 ( 0.000 -0.641 -1.347) 1.492 12.087 ( 0.000 -4.190 -4.090) 5.855 12.831 ( -0.000 2.361 4.020) 4.662 14.786 ( -0.000 6.912 0.723) 6.950 15.382 ( -0.000 1.299 4.534) 4.717 22.508 ( -0.000 -0.111 0.984) 0.990 22.802 ( 0.000 -12.157 7.569) 14.321 23.323 ( 0.000 0.460 -1.832) 1.889 23.346 ( 0.000 1.937 -8.039) 8.269 24.436 ( 0.000 -1.137 -0.348) 1.189 25.206 ( -0.000 -0.419 1.351) 1.415 25.333 ( -0.000 0.266 1.741) 1.761 26.786 ( -0.000 8.006 -0.250) 8.010 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 12.123 -12.123 -16.164) 23.563 2.429 ( 14.658 -14.658 -14.316) 25.193 2.937 ( 2.674 -2.674 5.572) 6.734 3.036 ( 6.665 -6.665 7.081) 11.789 3.773 ( 6.167 -6.167 -16.911) 19.028 4.021 ( -5.413 5.413 0.441) 7.668 4.150 ( -1.679 1.679 -8.219) 8.556 4.619 ( 6.656 -6.656 13.153) 16.175 4.939 ( 4.234 -4.234 -26.639) 27.303 5.438 ( -7.627 7.627 2.306) 11.030 5.568 ( -1.735 1.735 3.576) 4.337 5.962 ( -1.793 1.793 -2.483) 3.549 6.412 ( 2.600 -2.600 -6.084) 7.109 6.789 ( -1.498 1.498 -4.257) 4.755 7.116 ( -1.095 1.095 15.993) 16.067 7.456 ( -0.043 0.043 -3.586) 3.586 7.633 ( 4.918 -4.918 0.904) 7.014 8.660 ( -7.060 7.060 6.766) 12.062 8.736 ( -3.629 3.629 3.294) 6.099 8.991 ( -1.898 1.898 10.816) 11.144 10.318 ( 0.248 -0.248 -1.140) 1.193 10.443 ( 5.766 -5.766 0.001) 8.154 11.645 ( -1.533 1.533 0.056) 2.169 12.025 ( -0.258 0.258 -2.792) 2.816 12.056 ( 2.053 -2.053 -2.993) 4.170 12.856 ( -1.256 1.256 4.576) 4.908 14.878 ( -3.965 3.965 2.833) 6.282 15.383 ( -2.714 2.714 5.500) 6.707 22.502 ( -0.319 0.319 0.478) 0.658 22.654 ( 5.888 -5.888 6.273) 10.425 23.251 ( -3.148 3.148 -5.552) 7.117 23.464 ( 6.074 -6.074 -3.056) 9.117 24.428 ( 1.113 -1.113 -0.744) 1.740 25.200 ( 0.611 -0.611 1.561) 1.784 25.337 ( -0.776 0.776 1.598) 1.938 26.868 ( -6.854 6.854 0.470) 9.704 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.018 ( -4.607 14.296 12.930) 19.819 3.125 ( 3.633 28.271 -9.507) 30.047 3.481 ( -10.116 5.304 5.181) 12.542 3.621 ( -0.664 -2.231 -3.723) 4.391 3.921 ( -18.904 1.130 1.651) 19.010 3.952 ( -0.121 -2.192 1.075) 2.444 4.222 ( 3.461 5.723 0.338) 6.697 4.674 ( 11.979 -7.446 -2.623) 14.346 5.032 ( -2.327 3.301 -4.355) 5.940 5.197 ( -0.771 2.757 8.782) 9.237 5.461 ( -0.940 -3.864 -1.311) 4.187 5.776 ( 2.813 -4.471 0.702) 5.329 6.596 ( -2.344 3.384 2.944) 5.061 6.763 ( 0.060 0.316 -2.709) 2.728 7.145 ( -0.025 6.341 -2.338) 6.758 7.536 ( -4.542 -0.268 3.058) 5.482 7.799 ( 2.946 -1.325 2.220) 3.920 8.097 ( 4.042 -14.161 -4.338) 15.352 8.471 ( 3.447 2.059 -1.092) 4.161 8.816 ( 1.307 -6.787 -1.957) 7.183 10.381 ( -0.782 4.103 0.082) 4.178 10.770 ( -2.860 -4.168 0.200) 5.059 11.510 ( 1.759 6.433 -2.475) 7.114 11.964 ( 0.663 -4.570 1.788) 4.952 12.318 ( -3.370 6.490 1.663) 7.499 12.724 ( 2.005 -3.273 -1.780) 4.231 14.706 ( 1.032 1.961 1.410) 2.627 15.135 ( 2.168 -9.003 -1.767) 9.428 22.468 ( 0.203 -0.489 0.441) 0.689 22.706 ( 1.231 -8.331 -2.210) 8.707 23.389 ( -3.841 9.341 0.488) 10.111 23.777 ( -0.023 3.938 2.184) 4.503 24.744 ( -5.610 16.797 -0.287) 17.712 25.222 ( 0.546 0.817 -1.054) 1.441 25.301 ( -0.649 -1.458 -1.675) 2.314 26.250 ( 7.042 -18.265 1.619) 19.642 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 0.000 -2.584 -23.582) 23.723 1.994 ( 0.000 -27.112 -21.849) 34.820 3.005 ( -0.000 3.091 5.238) 6.083 3.195 ( 0.000 -11.776 7.724) 14.084 3.373 ( 0.000 -11.571 -12.211) 16.822 3.953 ( 0.000 1.819 -24.329) 24.397 4.068 ( -0.000 1.293 -0.423) 1.360 4.149 ( 0.000 -6.856 -26.063) 26.949 4.676 ( 0.000 -5.801 -4.571) 7.386 5.557 ( -0.000 9.208 2.563) 9.558 5.654 ( -0.000 -0.042 0.840) 0.841 5.906 ( 0.000 1.494 -4.423) 4.668 6.423 ( -0.000 -2.537 11.201) 11.484 6.672 ( 0.000 -2.517 -6.412) 6.888 7.299 ( -0.000 7.366 -0.280) 7.372 7.435 ( 0.000 -4.073 -4.522) 6.085 7.830 ( -0.000 2.370 23.055) 23.176 8.780 ( -0.000 6.803 0.156) 6.804 8.819 ( -0.000 3.196 0.805) 3.296 9.255 ( -0.000 4.540 11.317) 12.194 10.190 ( 0.000 -0.443 -10.377) 10.386 10.302 ( 0.000 -10.859 -6.444) 12.627 11.675 ( 0.000 -1.496 2.423) 2.847 12.049 ( -0.000 2.019 4.388) 4.830 12.083 ( -0.000 -0.867 6.157) 6.218 13.038 ( -0.000 1.607 12.257) 12.362 14.943 ( -0.000 11.215 -2.634) 11.520 15.419 ( 0.000 2.230 -5.375) 5.819 22.514 ( 0.000 0.204 -0.653) 0.684 22.664 ( 0.000 -13.319 4.148) 13.950 23.285 ( -0.000 1.655 -1.830) 2.467 23.301 ( 0.000 -0.173 -0.406) 0.441 24.466 ( -0.000 -1.028 5.798) 5.888 25.254 ( -0.000 -0.678 4.818) 4.866 25.371 ( -0.000 0.299 0.746) 0.804 26.908 ( -0.000 8.397 -4.658) 9.602 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.729 ( 7.803 22.720 -14.648) 28.137 3.203 ( 10.667 16.227 -6.078) 20.348 3.441 ( 4.568 12.084 4.165) 13.573 3.652 ( -2.657 -3.934 -0.175) 4.750 3.904 ( 7.221 2.624 1.021) 7.750 4.002 ( 13.044 0.638 3.927) 13.638 4.261 ( 1.819 6.241 4.907) 8.145 4.721 ( 5.218 5.902 -28.910) 29.964 4.733 ( -15.493 -9.736 2.764) 18.506 4.989 ( 3.719 1.572 -12.904) 13.521 5.475 ( -1.752 -4.962 0.068) 5.262 5.731 ( -1.750 -4.838 -3.630) 6.296 6.663 ( 3.640 4.463 9.224) 10.874 6.864 ( 2.290 3.048 4.228) 5.693 7.211 ( -4.961 4.265 2.783) 7.109 7.467 ( 7.468 -3.793 -3.838) 9.213 7.726 ( -1.303 -0.477 -4.134) 4.361 8.169 ( -8.439 -12.719 2.033) 15.399 8.462 ( -4.775 0.583 -1.441) 5.021 8.851 ( -5.447 -7.406 1.714) 9.352 10.332 ( 1.384 5.886 -4.646) 7.625 10.773 ( 3.070 -4.281 1.110) 5.384 11.604 ( -6.396 6.520 6.274) 11.080 11.994 ( 2.311 -6.325 4.460) 8.077 12.305 ( 5.994 7.160 0.428) 9.348 12.831 ( -4.588 -3.970 8.935) 10.800 14.586 ( 1.323 1.818 -10.427) 10.666 15.076 ( -4.881 -8.592 -7.605) 12.469 22.454 ( 0.354 -0.564 -0.899) 1.119 22.718 ( -4.662 -8.351 -0.751) 9.593 23.489 ( 4.040 10.319 10.064) 14.969 23.803 ( 4.811 4.810 4.544) 8.181 24.749 ( 3.919 13.544 0.615) 14.113 25.261 ( -2.284 1.852 2.601) 3.926 25.332 ( -2.083 -0.663 1.127) 2.460 26.161 ( -3.965 -18.764 -7.333) 20.532 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.214 ( -3.017 3.017 -2.919) 5.169 3.275 ( -0.804 0.804 -9.290) 9.359 3.696 ( -8.868 8.868 -1.022) 12.582 3.741 ( -2.192 2.192 0.014) 3.100 4.008 ( -10.896 10.896 4.614) 16.085 4.045 ( -1.627 1.627 8.482) 8.788 4.326 ( 2.115 -2.115 4.159) 5.123 4.435 ( 9.854 -9.854 1.473) 14.013 4.847 ( -2.277 2.277 -17.421) 17.716 5.031 ( 4.886 -4.886 -20.541) 21.672 5.421 ( -3.728 3.728 -3.944) 6.584 5.633 ( 5.797 -5.797 -3.796) 9.034 6.815 ( -1.983 1.983 10.004) 10.390 6.845 ( -0.713 0.713 8.865) 8.922 7.244 ( -6.624 6.624 -3.013) 9.840 7.600 ( 7.695 -7.695 -3.497) 11.430 7.667 ( -0.615 0.615 -2.650) 2.789 7.838 ( 4.403 -4.403 1.796) 6.480 8.496 ( -3.427 3.427 -1.984) 5.238 8.651 ( 3.509 -3.509 -2.411) 5.517 10.462 ( -5.084 5.084 -1.201) 7.290 10.677 ( 3.996 -3.996 -0.614) 5.685 11.641 ( -6.522 6.522 2.632) 9.591 11.934 ( 6.339 -6.339 4.725) 10.134 12.517 ( -4.559 4.559 5.774) 8.655 12.674 ( 3.174 -3.174 4.564) 6.401 14.709 ( -1.988 1.988 -6.743) 7.306 14.850 ( 4.596 -4.596 -10.199) 12.094 22.484 ( -0.553 0.553 0.278) 0.830 22.546 ( 2.334 -2.334 -1.949) 3.833 23.644 ( -6.861 6.861 7.848) 12.480 23.888 ( 4.183 -4.183 9.971) 11.594 25.092 ( -15.620 15.620 -5.988) 22.888 25.219 ( -0.080 0.080 -0.852) 0.859 25.256 ( -1.877 1.877 2.284) 3.501 25.859 ( 17.045 -17.045 -2.481) 24.233 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 0.000 -0.000 -27.305) 27.305 1.161 ( 0.000 -0.000 -27.305) 27.305 2.782 ( 0.000 -0.000 -64.526) 64.526 2.890 ( 0.000 -0.000 -13.732) 13.732 3.208 ( -0.000 0.000 4.299) 4.299 3.208 ( -0.000 0.000 4.299) 4.299 4.178 ( -0.000 0.000 10.589) 10.589 4.178 ( -0.000 0.000 10.589) 10.589 4.369 ( 0.000 -0.000 -17.242) 17.242 5.625 ( 0.000 -0.000 -4.302) 4.302 5.625 ( 0.000 -0.000 -4.302) 4.302 5.828 ( 0.000 -0.000 -4.422) 4.422 6.518 ( 0.000 -0.000 -5.363) 5.363 6.732 ( -0.000 0.000 18.793) 18.793 7.319 ( 0.000 -0.000 -3.649) 3.649 7.319 ( 0.000 -0.000 -3.649) 3.649 8.404 ( -0.000 0.000 24.227) 24.227 8.836 ( 0.000 -0.000 -1.461) 1.461 8.836 ( 0.000 -0.000 -1.461) 1.461 9.514 ( -0.000 0.000 8.635) 8.635 9.945 ( 0.000 -0.000 -12.033) 12.033 9.945 ( 0.000 -0.000 -12.033) 12.033 11.672 ( -0.000 0.000 0.955) 0.955 12.225 ( -0.000 0.000 8.054) 8.054 12.225 ( -0.000 0.000 8.054) 8.054 13.376 ( -0.000 0.000 19.676) 19.676 15.093 ( 0.000 -0.000 -0.146) 0.146 15.236 ( 0.000 -0.000 -15.377) 15.377 22.489 ( 0.000 -0.000 -1.923) 1.923 22.489 ( 0.000 -0.000 -1.923) 1.923 23.306 ( -0.000 0.000 1.013) 1.013 23.306 ( -0.000 0.000 1.013) 1.013 24.620 ( -0.000 0.000 10.224) 10.224 25.361 ( 0.000 -0.000 -2.106) 2.106 25.373 ( -0.000 0.000 7.725) 7.725 26.907 ( 0.000 -0.000 -6.160) 6.160 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 16.960 16.960 -16.010) 28.837 2.570 ( 22.722 22.722 -13.218) 34.746 3.308 ( 11.719 11.719 -7.917) 18.367 3.596 ( 14.650 14.650 -22.686) 30.723 3.752 ( -6.170 -6.170 0.703) 8.754 3.795 ( 10.039 10.039 3.993) 14.748 3.978 ( 10.712 10.712 -11.709) 19.147 4.348 ( 3.176 3.176 12.684) 13.456 4.673 ( 2.194 2.194 -10.164) 10.627 5.118 ( -11.921 -11.921 0.787) 16.878 5.566 ( -4.844 -4.844 2.761) 7.385 5.706 ( -3.570 -3.570 -4.386) 6.688 6.791 ( 5.757 5.757 0.209) 8.145 6.828 ( 2.388 2.388 12.359) 12.812 7.241 ( -0.505 -0.505 -6.307) 6.348 7.283 ( 1.528 1.528 -4.974) 5.423 7.720 ( -5.937 -5.937 -5.595) 10.089 8.393 ( -10.452 -10.452 -1.051) 14.819 8.531 ( -5.118 -5.118 -1.766) 7.451 9.088 ( -8.923 -8.923 5.265) 13.673 10.137 ( 5.022 5.022 -7.799) 10.548 10.775 ( 4.637 4.637 9.436) 11.491 11.888 ( -4.374 -4.374 6.505) 8.976 12.090 ( -3.205 -3.205 6.088) 7.589 12.157 ( 8.406 8.406 0.381) 11.894 13.197 ( -4.715 -4.715 17.324) 18.563 14.272 ( -1.112 -1.112 -20.713) 20.772 14.973 ( -6.251 -6.251 -15.188) 17.573 22.434 ( -0.562 -0.562 -1.195) 1.435 22.832 ( -7.505 -7.505 -0.642) 10.634 23.653 ( 11.572 11.572 22.530) 27.846 23.726 ( 8.120 8.120 1.598) 11.594 24.735 ( 3.606 3.606 7.122) 8.759 25.357 ( 0.311 0.311 -0.948) 1.045 25.386 ( -1.135 -1.135 5.166) 5.410 26.101 ( -12.949 -12.949 -16.851) 24.886 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( 14.353 14.353 -11.073) 23.121 3.298 ( -1.399 -1.399 -11.611) 11.779 3.487 ( 8.079 8.079 -1.108) 11.479 3.866 ( 14.391 14.391 0.500) 20.358 3.932 ( -3.387 -3.387 0.288) 4.798 4.248 ( 8.794 8.794 6.618) 14.088 4.280 ( 9.400 9.400 -25.362) 28.635 4.529 ( -12.917 -12.917 3.038) 18.518 4.529 ( 2.068 2.068 12.234) 12.579 4.660 ( -6.074 -6.074 -12.670) 15.307 5.382 ( -1.368 -1.368 -3.922) 4.373 5.514 ( -5.516 -5.516 -5.828) 9.737 6.944 ( 3.191 3.191 7.621) 8.857 7.008 ( 2.497 2.497 2.498) 4.325 7.268 ( 1.407 1.407 -7.065) 7.340 7.284 ( -0.336 -0.336 -3.271) 3.305 7.647 ( 2.239 2.239 -4.903) 5.836 7.933 ( -10.991 -10.991 -0.556) 15.554 8.452 ( 2.497 2.497 -1.516) 3.843 8.711 ( -8.925 -8.925 1.119) 12.671 10.401 ( 7.810 7.810 -3.187) 11.495 10.718 ( -6.442 -6.442 3.065) 9.612 11.806 ( 1.534 1.534 2.453) 3.275 11.939 ( -4.010 -4.010 4.270) 7.099 12.569 ( 10.342 10.342 8.912) 17.126 12.943 ( -7.822 -7.822 14.020) 17.859 14.395 ( 5.939 5.939 -15.599) 17.716 14.683 ( -7.624 -7.624 -14.772) 18.289 22.448 ( 1.549 1.549 -0.521) 2.251 22.576 ( -4.817 -4.817 -0.323) 6.820 23.968 ( 4.072 4.072 17.961) 18.862 23.983 ( 3.395 3.395 9.173) 10.353 24.974 ( 8.243 8.243 -1.735) 11.786 25.282 ( -4.740 -4.740 -0.827) 6.754 25.398 ( 2.088 2.088 -0.451) 2.988 25.613 ( -9.790 -9.790 -9.256) 16.654 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -0.000 15.524 0.000) 15.524 1.319 ( -0.000 30.491 0.000) 30.491 2.288 ( -0.000 50.916 0.000) 50.916 3.036 ( -0.000 17.069 0.000) 17.069 3.509 ( -0.000 11.524 0.000) 11.524 3.709 ( -0.000 18.401 0.000) 18.401 3.789 ( 0.000 -5.042 -0.000) 5.042 4.624 ( 0.000 -6.171 -0.000) 6.171 4.768 ( -0.000 5.855 0.000) 5.855 5.286 ( 0.000 -2.444 -0.000) 2.444 5.687 ( 0.000 -2.215 -0.000) 2.215 6.102 ( 0.000 -17.203 -0.000) 17.203 6.617 ( -0.000 9.767 0.000) 9.767 6.935 ( 0.000 -0.593 -0.000) 0.593 7.131 ( 0.000 -1.714 -0.000) 1.714 7.155 ( 0.000 -0.878 -0.000) 0.878 7.260 ( -0.000 1.338 0.000) 1.338 8.495 ( 0.000 -12.841 -0.000) 12.841 8.689 ( 0.000 -4.735 -0.000) 4.735 9.440 ( 0.000 -11.694 -0.000) 11.694 9.725 ( -0.000 2.284 0.000) 2.284 11.568 ( -0.000 9.628 0.000) 9.628 11.688 ( 0.000 -24.604 -0.000) 24.604 12.047 ( -0.000 14.294 0.000) 14.294 12.451 ( -0.000 1.593 0.000) 1.593 13.333 ( -0.000 10.543 0.000) 10.543 14.121 ( 0.000 -6.991 -0.000) 6.991 14.357 ( 0.000 -3.183 -0.000) 3.183 22.420 ( 0.000 -0.671 -0.000) 0.671 23.126 ( 0.000 -8.550 -0.000) 8.550 23.370 ( -0.000 1.502 0.000) 1.502 24.610 ( -0.000 15.030 0.000) 15.030 24.732 ( 0.000 -11.891 -0.000) 11.891 25.210 ( -0.000 0.185 0.000) 0.185 25.508 ( 0.000 -1.739 -0.000) 1.739 25.770 ( -0.000 0.052 0.000) 0.052 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 44.315 9.264 0.000) 45.273 1.989 ( 8.180 24.855 0.000) 26.166 3.195 ( 0.557 30.707 0.000) 30.712 3.464 ( 9.835 14.426 0.000) 17.460 3.653 ( -4.710 2.463 -0.000) 5.315 3.870 ( 5.857 13.490 0.000) 14.707 4.096 ( 2.486 9.040 0.000) 9.375 4.423 ( 3.821 -9.921 -0.000) 10.631 4.916 ( -0.815 8.887 0.000) 8.924 5.097 ( -11.243 -5.042 -0.000) 12.322 5.591 ( -3.409 -5.842 -0.000) 6.764 5.675 ( -3.326 -17.487 -0.000) 17.801 6.922 ( 6.416 9.591 0.000) 11.539 6.968 ( 0.941 2.405 0.000) 2.583 7.087 ( -0.442 -1.385 -0.000) 1.453 7.155 ( -2.862 3.672 0.000) 4.656 7.304 ( 1.076 3.892 0.000) 4.038 8.211 ( -2.070 -12.014 -0.000) 12.191 8.511 ( -5.551 -5.942 -0.000) 8.131 9.107 ( -5.163 -15.142 -0.000) 15.998 9.864 ( 8.264 2.926 0.000) 8.766 11.149 ( -2.989 -24.309 -0.000) 24.492 11.773 ( -2.308 13.108 0.000) 13.310 12.395 ( -8.100 1.853 -0.000) 8.310 12.439 ( 8.421 14.922 0.000) 17.134 13.561 ( 5.560 3.482 0.000) 6.560 13.919 ( -4.797 -6.601 -0.000) 8.160 14.254 ( -2.314 -4.422 -0.000) 4.991 22.405 ( 0.068 -0.307 -0.000) 0.315 22.839 ( -7.466 -7.810 -0.000) 10.805 23.575 ( 13.863 1.314 0.000) 13.925 24.527 ( 6.898 -17.290 -0.000) 18.615 24.925 ( -1.096 15.666 0.000) 15.705 25.231 ( 1.047 1.290 0.000) 1.661 25.436 ( -4.296 -0.520 -0.000) 4.327 25.673 ( -8.272 0.326 -0.000) 8.279 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 39.603 5.932 0.000) 40.045 2.602 ( 8.902 17.270 0.000) 19.429 3.176 ( -6.111 -7.850 -0.000) 9.948 3.595 ( -3.674 -33.044 -0.000) 33.248 3.997 ( 15.879 9.818 0.000) 18.669 4.040 ( 1.146 20.704 0.000) 20.735 4.301 ( -0.157 9.749 0.000) 9.750 4.650 ( -15.635 -10.233 -0.000) 18.686 4.727 ( 8.376 14.078 0.000) 16.381 5.103 ( 0.272 11.635 0.000) 11.639 5.192 ( -8.772 -14.123 -0.000) 16.625 5.392 ( -8.978 -5.153 -0.000) 10.352 7.017 ( 0.729 0.613 0.000) 0.953 7.039 ( -0.105 -0.942 -0.000) 0.948 7.174 ( 0.370 4.529 0.000) 4.544 7.182 ( -2.949 4.607 0.000) 5.470 7.537 ( 5.314 12.049 0.000) 13.169 7.913 ( -9.677 -7.434 -0.000) 12.203 8.377 ( 4.348 -0.586 0.000) 4.387 8.668 ( -6.460 -14.583 -0.000) 15.950 10.171 ( 15.243 3.569 0.000) 15.656 10.615 ( -3.801 -20.818 -0.000) 21.163 12.003 ( -2.105 13.616 0.000) 13.777 12.225 ( -11.892 1.840 -0.000) 12.033 12.949 ( 13.113 12.678 0.000) 18.240 13.434 ( -6.831 -13.364 -0.000) 15.008 13.904 ( 3.381 5.395 0.000) 6.367 14.093 ( -3.989 -4.938 -0.000) 6.348 22.436 ( 2.251 1.601 0.000) 2.762 22.576 ( -4.798 -5.302 -0.000) 7.150 23.922 ( 18.764 -0.752 0.000) 18.779 24.268 ( 4.821 -20.129 -0.000) 20.698 25.170 ( -2.095 11.400 0.000) 11.591 25.322 ( -6.784 0.399 -0.000) 6.795 25.323 ( 0.986 5.950 0.000) 6.031 25.493 ( -10.044 0.892 -0.000) 10.084 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -0.000 11.934 15.087) 19.236 2.152 ( -0.000 22.438 21.867) 31.331 3.330 ( -0.000 11.118 -3.092) 11.540 3.386 ( -0.000 35.604 18.817) 40.271 3.756 ( 0.000 -4.890 4.310) 6.518 3.800 ( -0.000 17.039 -0.352) 17.043 4.064 ( -0.000 11.656 -0.527) 11.668 4.430 ( 0.000 -10.335 5.069) 11.511 4.616 ( 0.000 6.140 -20.012) 20.933 5.438 ( 0.000 -16.155 -18.678) 24.695 5.451 ( -0.000 -0.472 11.798) 11.808 5.663 ( 0.000 -2.236 3.069) 3.798 6.834 ( -0.000 10.369 -0.888) 10.407 6.982 ( 0.000 -0.122 -4.280) 4.282 7.065 ( -0.000 1.591 0.945) 1.851 7.371 ( -0.000 4.434 6.982) 8.271 7.389 ( -0.000 -4.764 15.858) 16.559 8.254 ( 0.000 -12.088 2.452) 12.334 8.579 ( 0.000 -7.205 0.397) 7.216 9.134 ( 0.000 -14.261 -2.440) 14.468 9.842 ( -0.000 2.377 6.324) 6.756 11.082 ( 0.000 -12.147 -8.033) 14.563 11.778 ( -0.000 2.901 -3.846) 4.818 12.227 ( -0.000 13.417 -7.817) 15.528 12.433 ( 0.000 1.733 -5.145) 5.429 13.517 ( 0.000 -7.627 -13.638) 15.626 13.879 ( -0.000 4.660 14.195) 14.940 14.626 ( -0.000 -6.563 22.139) 23.091 22.420 ( 0.000 -0.858 1.491) 1.720 22.945 ( 0.000 -9.389 0.797) 9.423 23.394 ( -0.000 2.142 -1.403) 2.561 24.173 ( 0.000 1.853 -22.779) 22.854 24.856 ( -0.000 5.485 -9.325) 10.819 25.176 ( 0.000 -1.831 1.561) 2.406 25.457 ( 0.000 -3.448 -2.300) 4.145 26.041 ( -0.000 0.521 19.188) 19.195 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 36.535 8.817 7.914) 38.408 2.621 ( 5.602 16.283 15.660) 23.276 3.428 ( -6.153 -11.928 5.097) 14.357 3.644 ( 10.408 0.025 -4.863) 11.488 3.790 ( -1.962 -17.045 12.599) 21.287 4.056 ( 0.896 17.746 4.656) 18.369 4.219 ( 4.150 15.286 -2.178) 15.988 4.593 ( 2.996 14.594 0.400) 14.904 4.761 ( 0.222 5.949 -15.803) 16.887 4.959 ( -10.209 -12.114 -9.618) 18.533 5.408 ( -3.109 -5.357 5.564) 8.326 5.615 ( -3.194 0.563 7.511) 8.181 6.982 ( 1.026 -0.779 -4.625) 4.801 7.019 ( -0.664 4.681 -2.928) 5.561 7.107 ( 1.614 0.800 0.954) 2.039 7.408 ( -2.422 9.763 9.664) 13.949 7.503 ( 1.787 6.389 5.793) 8.808 8.063 ( -0.846 -4.723 4.727) 6.735 8.361 ( -3.410 -8.601 -1.982) 9.462 8.793 ( -4.187 -14.105 1.408) 14.780 9.970 ( 7.792 2.327 4.733) 9.409 10.688 ( -1.464 -20.309 1.903) 20.450 11.947 ( -2.119 11.927 -10.317) 15.912 12.389 ( -6.218 2.357 -4.222) 7.877 12.566 ( 7.605 9.720 -11.550) 16.903 13.330 ( -2.452 -8.706 -15.240) 17.722 14.015 ( 2.319 6.427 15.716) 17.137 14.447 ( -3.798 -6.790 20.813) 22.220 22.412 ( 0.955 -0.080 1.159) 1.504 22.686 ( -5.109 -7.748 0.830) 9.318 23.570 ( 11.284 0.645 -2.689) 11.617 24.110 ( 5.671 -12.297 -6.498) 15.020 25.007 ( -2.353 8.812 -19.771) 21.773 25.186 ( 1.300 1.592 0.586) 2.137 25.371 ( -1.540 -3.233 -1.714) 3.970 26.008 ( -7.950 5.426 18.549) 20.897 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( 13.910 -13.910 3.987) 20.072 2.797 ( 15.981 -15.981 -0.959) 22.621 2.921 ( 1.976 -1.976 13.806) 14.086 3.408 ( -0.867 0.867 16.252) 16.298 4.057 ( 6.127 -6.127 -8.095) 11.858 4.122 ( 4.899 -4.899 5.172) 8.646 4.525 ( -7.508 7.508 -3.465) 11.168 4.527 ( -6.432 6.432 -2.263) 9.374 4.838 ( -2.403 2.403 -14.890) 15.273 4.951 ( -5.108 5.108 -0.210) 7.227 5.221 ( -0.887 0.887 2.650) 2.931 5.575 ( -5.071 5.071 11.218) 13.315 6.987 ( 1.277 -1.277 -2.490) 3.076 7.029 ( -0.240 0.240 -1.837) 1.868 7.145 ( -1.221 1.221 -3.150) 3.593 7.487 ( -6.369 6.369 12.209) 15.172 7.698 ( -2.064 2.064 -2.920) 4.129 7.939 ( -4.781 4.781 6.480) 9.365 8.291 ( 5.923 -5.923 -3.162) 8.953 8.514 ( 2.699 -2.699 6.194) 7.275 10.194 ( 5.641 -5.641 0.168) 7.980 10.339 ( 7.752 -7.752 6.949) 12.980 12.077 ( -7.406 7.406 -13.195) 16.847 12.317 ( -5.550 5.550 -0.782) 7.887 12.829 ( 4.005 -4.005 -18.009) 18.879 13.139 ( -0.364 0.364 -10.212) 10.225 14.212 ( -0.016 0.016 14.695) 14.696 14.230 ( -0.600 0.600 21.368) 21.385 22.481 ( 0.782 -0.782 0.359) 1.162 22.487 ( 0.947 -0.947 1.204) 1.801 23.749 ( 6.617 -6.617 -7.885) 12.237 23.990 ( 11.568 -11.568 3.264) 16.682 25.071 ( -4.336 4.336 -21.805) 22.651 25.261 ( -0.025 0.025 -1.302) 1.302 25.285 ( -1.459 1.459 -1.086) 2.331 25.977 ( -8.973 8.973 18.783) 22.668 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -0.000 8.225 17.383) 19.231 2.966 ( -0.000 12.911 22.577) 26.008 3.289 ( 0.000 2.170 -14.032) 14.199 3.584 ( 0.000 -17.093 0.934) 17.118 3.965 ( 0.000 -17.205 0.046) 17.205 4.097 ( -0.000 14.201 -3.726) 14.681 4.394 ( 0.000 6.578 -15.427) 16.771 4.402 ( -0.000 18.223 24.805) 30.780 4.652 ( -0.000 7.615 10.273) 12.788 4.879 ( 0.000 -6.417 -7.819) 10.115 5.547 ( 0.000 -3.751 4.192) 5.625 5.781 ( -0.000 3.479 5.428) 6.447 6.809 ( 0.000 0.452 -10.592) 10.602 6.946 ( -0.000 5.325 -3.570) 6.411 7.095 ( 0.000 -3.496 -2.258) 4.162 7.527 ( -0.000 0.651 3.007) 3.077 7.720 ( -0.000 9.146 10.824) 14.171 8.183 ( -0.000 -1.554 7.251) 7.415 8.362 ( 0.000 -11.627 -2.267) 11.846 8.880 ( 0.000 -8.724 2.667) 9.123 10.045 ( -0.000 1.502 9.368) 9.488 10.753 ( 0.000 -16.718 3.120) 17.007 11.687 ( -0.000 9.894 -15.233) 18.164 12.308 ( -0.000 6.342 -5.703) 8.529 12.322 ( 0.000 1.206 -8.757) 8.839 13.050 ( 0.000 -5.404 -13.818) 14.837 14.334 ( -0.000 5.182 16.208) 17.016 14.910 ( -0.000 -5.816 19.481) 20.331 22.441 ( -0.000 -0.862 2.270) 2.428 22.791 ( 0.000 -9.719 3.251) 10.249 23.398 ( -0.000 2.167 -2.605) 3.389 23.812 ( 0.000 -1.314 -14.835) 14.893 24.693 ( 0.000 2.859 -12.759) 13.075 25.191 ( -0.000 0.295 0.714) 0.773 25.349 ( 0.000 -2.490 -1.727) 3.030 26.416 ( -0.000 4.283 12.976) 13.665 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 29.824 6.043 12.224) 32.794 2.933 ( -3.283 -31.555 7.282) 32.551 3.226 ( 2.376 3.111 18.177) 18.594 3.411 ( 6.095 -3.125 -10.251) 12.329 3.670 ( 3.056 -10.944 -12.446) 16.852 4.362 ( -0.919 9.633 -2.093) 9.901 4.499 ( 0.208 2.659 -7.908) 8.345 4.567 ( 1.551 -0.793 14.228) 14.334 4.642 ( -5.221 0.510 -3.634) 6.382 5.040 ( 0.144 15.430 5.332) 16.326 5.408 ( -5.772 -3.680 4.987) 8.469 5.837 ( -2.806 4.344 6.113) 8.007 6.837 ( 2.645 -0.529 -8.510) 8.927 6.965 ( -2.163 -1.340 -6.481) 6.963 7.078 ( 1.678 0.702 -3.896) 4.300 7.588 ( 1.490 1.417 -2.711) 3.402 7.852 ( -0.023 6.563 5.688) 8.685 8.086 ( -6.890 -6.960 3.229) 10.313 8.294 ( 2.294 7.274 10.818) 13.236 8.682 ( -3.224 -6.370 7.500) 10.355 10.125 ( 4.957 0.929 6.942) 8.581 10.420 ( 1.180 -14.345 6.662) 15.860 11.873 ( -2.773 8.719 -16.069) 18.491 12.313 ( -2.437 1.431 -7.739) 8.239 12.426 ( 4.198 -0.330 -11.166) 11.933 12.957 ( -1.657 -1.375 -10.156) 10.382 14.464 ( 1.870 4.398 14.482) 15.250 14.765 ( -4.080 -2.796 21.918) 22.469 22.446 ( 1.987 0.314 1.902) 2.769 22.571 ( -2.579 -6.706 2.725) 7.684 23.491 ( 4.058 0.109 -5.768) 7.053 23.783 ( 7.988 -9.300 -4.677) 13.122 24.744 ( -1.206 2.655 -15.675) 15.944 25.219 ( 0.557 1.069 -1.120) 1.646 25.301 ( -1.559 -0.206 -1.137) 1.940 26.459 ( -6.459 7.125 12.962) 16.140 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( -0.000 4.314 11.394) 12.183 2.965 ( 0.000 -0.654 -15.867) 15.880 3.143 ( 0.000 -32.260 8.464) 33.352 3.326 ( 0.000 -12.367 -13.329) 18.183 3.716 ( -0.000 3.276 18.428) 18.717 4.154 ( 0.000 -1.008 -16.503) 16.534 4.213 ( -0.000 8.569 -7.536) 11.412 4.596 ( 0.000 -5.654 -0.366) 5.666 5.060 ( -0.000 3.311 12.335) 12.772 5.174 ( -0.000 12.729 8.919) 15.543 5.560 ( 0.000 -2.116 3.703) 4.265 5.933 ( -0.000 4.165 1.204) 4.336 6.605 ( 0.000 -0.466 -10.083) 10.094 6.891 ( 0.000 -3.337 -3.595) 4.905 6.929 ( 0.000 1.865 -5.295) 5.614 7.536 ( 0.000 -0.214 -0.835) 0.862 7.796 ( 0.000 -8.815 -5.360) 10.317 8.392 ( -0.000 7.313 12.493) 14.476 8.459 ( -0.000 9.027 8.245) 12.226 8.865 ( -0.000 -3.330 6.684) 7.468 10.242 ( -0.000 0.513 7.365) 7.383 10.524 ( 0.000 -13.264 4.974) 14.166 11.635 ( -0.000 8.657 -8.815) 12.355 12.155 ( 0.000 0.150 -8.529) 8.530 12.207 ( 0.000 -2.347 -7.617) 7.970 12.828 ( 0.000 0.708 -3.773) 3.839 14.687 ( -0.000 4.938 8.919) 10.194 15.186 ( -0.000 -0.962 14.847) 14.878 22.473 ( -0.000 -0.542 2.313) 2.375 22.679 ( 0.000 -9.491 4.907) 10.684 23.376 ( 0.000 1.391 -3.234) 3.520 23.526 ( 0.000 -2.476 -9.554) 9.869 24.515 ( 0.000 0.468 -7.879) 7.893 25.198 ( 0.000 -0.111 -0.387) 0.402 25.309 ( -0.000 0.094 0.497) 0.506 26.725 ( -0.000 6.936 6.462) 9.480 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 11.903 -11.903 7.695) 18.510 2.481 ( 12.727 -12.727 8.456) 19.887 3.027 ( 3.217 -3.217 -14.916) 15.595 3.117 ( 7.431 -7.431 -14.883) 18.219 3.780 ( -2.654 2.654 23.704) 23.999 4.144 ( 2.182 -2.182 -19.984) 20.221 4.349 ( -3.225 3.225 -11.023) 11.929 4.490 ( 2.584 -2.584 -2.713) 4.551 5.075 ( 0.665 -0.665 14.406) 14.436 5.376 ( -6.560 6.560 4.073) 10.133 5.484 ( -1.524 1.524 5.099) 5.536 5.979 ( -2.211 2.211 1.072) 3.305 6.608 ( 2.148 -2.148 -11.388) 11.787 6.819 ( -2.061 2.061 -2.575) 3.889 6.998 ( 1.284 -1.284 -3.851) 4.257 7.527 ( 0.134 -0.134 -3.636) 3.641 7.682 ( 5.859 -5.859 -4.480) 9.419 8.452 ( -7.937 7.937 13.653) 17.675 8.624 ( -3.336 3.336 7.985) 9.274 8.787 ( 0.584 -0.584 9.836) 9.870 10.261 ( 0.498 -0.498 5.924) 5.966 10.368 ( 5.464 -5.464 6.866) 10.337 11.731 ( -2.972 2.972 -9.046) 9.974 12.153 ( -0.256 0.256 -8.956) 8.963 12.181 ( 1.911 -1.911 -9.062) 9.456 12.837 ( -0.923 0.923 -2.643) 2.948 14.751 ( -1.524 1.524 9.617) 9.856 15.164 ( -2.007 2.007 16.217) 16.464 22.482 ( 0.615 -0.615 1.466) 1.704 22.543 ( 3.246 -3.246 4.805) 6.645 23.372 ( -1.162 1.162 -6.242) 6.454 23.539 ( 6.466 -6.466 -4.074) 10.010 24.524 ( -0.295 0.295 -8.998) 9.008 25.196 ( 0.354 -0.354 -0.915) 1.043 25.312 ( -1.003 1.003 0.595) 1.539 26.793 ( -5.645 5.645 7.044) 10.647 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( 0.000 -0.856 -14.891) 14.915 2.392 ( 0.000 -25.695 -16.402) 30.483 2.860 ( -0.000 2.299 5.296) 5.773 3.018 ( 0.000 -12.310 7.441) 14.384 3.702 ( 0.000 -6.566 -19.348) 20.431 4.086 ( -0.000 8.044 -1.393) 8.164 4.165 ( 0.000 3.310 -8.302) 8.937 4.542 ( 0.000 -9.421 13.756) 16.672 4.893 ( 0.000 -4.685 -28.600) 28.982 5.499 ( -0.000 9.759 3.193) 10.268 5.609 ( -0.000 -0.414 3.351) 3.376 5.980 ( -0.000 1.886 -2.683) 3.280 6.381 ( 0.000 -2.456 -6.378) 6.834 6.812 ( 0.000 -0.376 -7.584) 7.593 7.117 ( -0.000 7.225 19.216) 20.529 7.522 ( 0.000 -5.912 -4.299) 7.309 7.522 ( 0.000 -3.378 3.652) 4.975 8.746 ( -0.000 6.361 3.629) 7.323 8.758 ( -0.000 5.262 5.945) 7.939 9.014 ( -0.000 0.954 12.229) 12.266 10.316 ( 0.000 -0.021 -1.391) 1.391 10.385 ( 0.000 -6.835 -0.556) 6.857 11.654 ( -0.000 1.764 -1.232) 2.152 12.033 ( 0.000 -0.984 -3.139) 3.289 12.034 ( 0.000 -0.530 -1.986) 2.056 12.868 ( -0.000 1.261 4.729) 4.894 14.919 ( -0.000 5.241 4.708) 7.045 15.415 ( -0.000 1.768 5.812) 6.075 22.506 ( -0.000 -0.087 1.410) 1.412 22.590 ( 0.000 -7.960 3.569) 8.723 23.332 ( 0.000 0.368 -2.647) 2.672 23.349 ( 0.000 -0.891 -4.488) 4.575 24.418 ( 0.000 -0.557 -1.310) 1.423 25.193 ( -0.000 -0.686 1.371) 1.534 25.346 ( -0.000 0.713 1.473) 1.637 26.942 ( -0.000 6.306 1.300) 6.439 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( -6.546 6.546 4.542) 10.312 3.428 ( 3.565 -3.565 -4.991) 7.094 3.668 ( -7.028 7.028 5.606) 11.411 3.737 ( -11.268 11.268 -2.954) 16.207 3.919 ( -1.446 1.446 3.089) 3.704 3.981 ( -10.530 10.530 -2.058) 15.033 4.292 ( 1.865 -1.865 -0.424) 2.672 4.426 ( 14.390 -14.390 -0.683) 20.362 5.102 ( -3.068 3.068 -4.452) 6.216 5.201 ( 1.796 -1.796 5.598) 6.147 5.474 ( -3.742 3.742 -0.357) 5.304 5.669 ( 5.095 -5.095 0.395) 7.216 6.664 ( -2.990 2.990 2.378) 4.851 6.759 ( 1.231 -1.231 -2.662) 3.181 7.297 ( -7.476 7.476 -2.054) 10.770 7.541 ( -1.152 1.152 5.473) 5.710 7.782 ( 3.050 -3.050 3.279) 5.418 7.803 ( 9.817 -9.817 -6.861) 15.486 8.520 ( -2.480 2.480 0.053) 3.508 8.688 ( 4.829 -4.829 -1.156) 6.927 10.478 ( -4.424 4.424 -0.087) 6.257 10.677 ( 4.220 -4.220 0.287) 5.974 11.639 ( -5.312 5.312 -2.377) 7.879 11.861 ( 4.662 -4.662 1.971) 6.881 12.450 ( -5.490 5.490 1.286) 7.869 12.644 ( 4.013 -4.013 -1.348) 5.832 14.763 ( -3.173 3.173 1.440) 4.713 14.968 ( 6.272 -6.272 -1.473) 8.991 22.475 ( -1.037 1.037 0.584) 1.579 22.579 ( 4.001 -4.001 -1.069) 5.758 23.566 ( -6.835 6.835 -0.587) 9.684 23.772 ( 2.829 -2.829 1.452) 4.256 25.117 ( -15.415 15.415 3.326) 22.052 25.241 ( -0.289 0.289 -1.357) 1.417 25.282 ( -1.283 1.283 -4.734) 5.069 25.861 ( 17.016 -17.016 2.185) 24.163 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 0.000 -0.000 -24.247) 24.247 1.677 ( 0.000 -0.000 -24.247) 24.247 3.071 ( -0.000 0.000 9.183) 9.183 3.071 ( -0.000 0.000 9.183) 9.183 3.216 ( 0.000 -0.000 -18.757) 18.757 3.968 ( 0.000 -0.000 -53.360) 53.360 4.083 ( 0.000 -0.000 -1.257) 1.257 4.083 ( 0.000 -0.000 -1.257) 1.257 4.611 ( 0.000 -0.000 -3.376) 3.376 5.654 ( -0.000 0.000 0.951) 0.951 5.654 ( -0.000 0.000 0.951) 0.951 5.920 ( 0.000 -0.000 -4.590) 4.590 6.393 ( -0.000 0.000 11.852) 11.852 6.646 ( 0.000 -0.000 -7.422) 7.422 7.393 ( 0.000 -0.000 -3.553) 3.553 7.393 ( 0.000 -0.000 -3.553) 3.553 7.844 ( -0.000 0.000 31.100) 31.100 8.850 ( -0.000 0.000 0.354) 0.354 8.850 ( -0.000 0.000 0.354) 0.354 9.304 ( -0.000 0.000 12.380) 12.380 10.185 ( 0.000 -0.000 -10.665) 10.665 10.185 ( 0.000 -0.000 -10.665) 10.665 11.652 ( -0.000 0.000 0.707) 0.707 12.074 ( -0.000 0.000 6.052) 6.052 12.074 ( -0.000 0.000 6.052) 6.052 13.054 ( -0.000 0.000 12.454) 12.454 15.071 ( -0.000 0.000 2.708) 2.708 15.445 ( 0.000 -0.000 -5.253) 5.253 22.516 ( 0.000 -0.000 -0.521) 0.521 22.516 ( 0.000 -0.000 -0.521) 0.521 23.300 ( 0.000 -0.000 -0.654) 0.654 23.300 ( 0.000 -0.000 -0.654) 0.654 24.455 ( -0.000 0.000 5.712) 5.712 25.244 ( -0.000 0.000 4.845) 4.845 25.375 ( -0.000 0.000 0.480) 0.480 27.002 ( 0.000 -0.000 -2.879) 2.879 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.048 ( 11.232 11.232 -9.882) 18.708 3.448 ( -7.997 -7.997 -2.824) 11.656 3.554 ( 13.102 13.102 -5.624) 19.364 3.807 ( 12.050 12.050 3.850) 17.471 3.913 ( -0.606 -0.606 1.291) 1.549 4.088 ( 10.075 10.075 7.957) 16.319 4.348 ( -0.025 -0.025 5.649) 5.649 4.460 ( -15.562 -15.562 2.763) 22.181 4.843 ( 4.652 4.652 -26.910) 27.703 4.979 ( -1.389 -1.389 -14.716) 14.846 5.447 ( 1.708 1.708 -2.456) 3.445 5.618 ( -5.043 -5.043 -4.287) 8.321 6.756 ( 4.482 4.482 9.558) 11.469 6.900 ( -0.878 -0.878 8.137) 8.231 7.319 ( 4.046 4.046 -0.134) 5.724 7.413 ( 1.373 1.373 -7.112) 7.373 7.719 ( -0.678 -0.678 -3.001) 3.150 7.907 ( -10.855 -10.855 3.308) 15.704 8.493 ( 2.238 2.238 -2.238) 3.876 8.699 ( -6.733 -6.733 0.240) 9.525 10.458 ( 5.418 5.418 -2.126) 7.952 10.679 ( -4.255 -4.255 0.848) 6.076 11.722 ( 2.763 2.763 5.198) 6.503 11.867 ( -3.636 -3.636 2.377) 5.665 12.460 ( 7.302 7.302 2.481) 10.620 12.729 ( -5.736 -5.736 7.404) 10.983 14.652 ( 4.527 4.527 -9.553) 11.500 14.908 ( -7.315 -7.315 -7.377) 12.706 22.461 ( 1.327 1.327 -0.740) 2.018 22.584 ( -4.800 -4.800 -0.322) 6.796 23.678 ( 6.305 6.305 10.524) 13.794 23.823 ( -0.580 -0.580 6.020) 6.075 25.035 ( 11.775 11.775 -4.052) 17.138 25.270 ( -1.224 -1.224 1.368) 2.206 25.369 ( 2.637 2.637 3.225) 4.930 25.775 ( -14.821 -14.821 -6.417) 21.920 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.000 14.084 0.000) 14.084 1.903 ( -0.000 26.887 0.000) 26.887 3.188 ( -0.000 33.803 0.000) 33.803 3.358 ( -0.000 13.399 0.000) 13.399 3.705 ( -0.000 0.190 0.000) 0.190 3.805 ( -0.000 17.763 0.000) 17.763 4.070 ( -0.000 11.769 0.000) 11.769 4.386 ( 0.000 -13.597 -0.000) 13.597 4.921 ( -0.000 9.168 0.000) 9.168 5.232 ( 0.000 -2.793 -0.000) 2.793 5.632 ( 0.000 -3.067 -0.000) 3.067 5.691 ( 0.000 -22.740 -0.000) 22.740 6.845 ( -0.000 12.426 0.000) 12.426 6.958 ( -0.000 2.621 0.000) 2.621 7.092 ( 0.000 -1.980 -0.000) 1.980 7.186 ( -0.000 4.673 0.000) 4.673 7.296 ( -0.000 2.252 0.000) 2.252 8.228 ( 0.000 -12.570 -0.000) 12.570 8.574 ( 0.000 -6.510 -0.000) 6.510 9.161 ( 0.000 -15.564 -0.000) 15.564 9.777 ( -0.000 2.745 0.000) 2.745 11.177 ( 0.000 -25.224 -0.000) 25.224 11.802 ( -0.000 12.966 0.000) 12.966 12.350 ( -0.000 15.056 0.000) 15.056 12.486 ( -0.000 1.784 0.000) 1.784 13.498 ( -0.000 5.001 0.000) 5.001 13.969 ( 0.000 -7.172 -0.000) 7.172 14.279 ( 0.000 -4.461 -0.000) 4.461 22.405 ( 0.000 -0.824 -0.000) 0.824 22.939 ( 0.000 -9.755 -0.000) 9.755 23.408 ( -0.000 2.246 0.000) 2.246 24.450 ( 0.000 -15.371 -0.000) 15.371 24.936 ( -0.000 16.235 0.000) 16.235 25.221 ( -0.000 1.259 0.000) 1.259 25.472 ( 0.000 -2.302 -0.000) 2.302 25.770 ( -0.000 0.446 0.000) 0.446 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 40.272 8.777 0.000) 41.218 2.455 ( 5.210 20.600 0.000) 21.249 3.329 ( -6.195 -5.815 -0.000) 8.497 3.665 ( -2.613 -32.756 -0.000) 32.860 3.697 ( 11.691 7.162 0.000) 13.710 4.027 ( 0.236 21.272 0.000) 21.273 4.246 ( 3.520 17.216 0.000) 17.573 4.591 ( 4.883 15.440 0.000) 16.193 4.957 ( -14.087 -9.458 -0.000) 16.967 5.119 ( -0.858 10.560 0.000) 10.595 5.288 ( -0.388 -14.430 -0.000) 14.436 5.528 ( -4.244 -3.733 -0.000) 5.653 7.005 ( 0.457 0.874 0.000) 0.986 7.044 ( -0.458 -0.687 -0.000) 0.826 7.141 ( 2.371 9.495 0.000) 9.786 7.266 ( -4.886 5.899 0.000) 7.659 7.446 ( 4.012 10.949 0.000) 11.661 8.014 ( -0.925 -6.788 -0.000) 6.851 8.382 ( -3.448 -6.612 -0.000) 7.457 8.779 ( -4.057 -16.882 -0.000) 17.363 9.922 ( 8.695 2.674 0.000) 9.097 10.669 ( -1.653 -22.328 -0.000) 22.389 12.051 ( -2.145 13.719 0.000) 13.886 12.435 ( -8.001 1.973 -0.000) 8.241 12.727 ( 8.180 13.024 0.000) 15.380 13.499 ( -0.212 -8.948 -0.000) 8.951 13.876 ( -0.348 2.141 0.000) 2.169 14.157 ( -2.266 -4.939 -0.000) 5.434 22.401 ( 1.212 -0.078 0.000) 1.214 22.679 ( -4.851 -7.933 -0.000) 9.298 23.597 ( 12.480 0.999 0.000) 12.520 24.173 ( 3.839 -16.998 -0.000) 17.426 25.174 ( 0.822 5.116 0.000) 5.181 25.333 ( -1.206 11.938 0.000) 11.999 25.390 ( -1.489 -3.841 -0.000) 4.120 25.707 ( -8.591 2.763 -0.000) 9.024 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( -3.402 -31.448 -0.000) 31.631 2.685 ( 31.448 3.402 0.000) 31.631 3.025 ( 1.154 -3.090 0.000) 3.298 3.025 ( 3.090 -1.154 0.000) 3.298 4.125 ( -3.567 -12.178 -0.000) 12.690 4.125 ( 12.178 3.567 0.000) 12.690 4.560 ( -14.172 2.513 -0.000) 14.393 4.560 ( -2.513 14.172 0.000) 14.393 4.978 ( -9.712 -7.201 -0.000) 12.090 4.978 ( 7.201 9.712 0.000) 12.090 5.323 ( -6.176 1.840 0.000) 6.444 5.323 ( -1.840 6.176 0.000) 6.444 7.022 ( 0.270 -0.463 0.000) 0.535 7.022 ( 0.463 -0.270 0.000) 0.535 7.268 ( -4.521 4.437 0.000) 6.335 7.268 ( -4.437 4.521 0.000) 6.335 7.797 ( -10.117 -2.765 -0.000) 10.488 7.797 ( 2.765 10.117 0.000) 10.488 8.392 ( -0.203 -10.079 -0.000) 10.081 8.392 ( 10.079 0.203 0.000) 10.081 10.230 ( -1.678 -15.787 -0.000) 15.876 10.230 ( 15.787 1.678 0.000) 15.876 12.270 ( -10.350 4.061 0.000) 11.118 12.270 ( -4.061 10.350 0.000) 11.118 13.166 ( -5.070 -9.209 -0.000) 10.512 13.166 ( 9.209 5.070 0.000) 10.512 14.000 ( -3.439 -3.483 -0.000) 4.895 14.000 ( 3.483 3.439 0.000) 4.895 22.476 ( -2.337 -4.431 -0.000) 5.010 22.476 ( 4.431 2.337 0.000) 5.010 23.891 ( 3.636 -14.772 -0.000) 15.213 23.891 ( 14.772 -3.636 0.000) 15.213 25.276 ( -1.894 -3.451 -0.000) 3.937 25.276 ( 3.451 1.894 0.000) 3.937 25.551 ( -9.216 7.316 0.000) 11.766 25.551 ( -7.316 9.216 0.000) 11.766 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -0.000 10.513 12.357) 16.224 2.565 ( -0.000 17.789 15.689) 23.719 3.500 ( -0.000 5.894 -6.879) 9.059 3.514 ( 0.000 -15.796 6.897) 17.236 3.825 ( 0.000 -20.780 13.909) 25.006 4.048 ( -0.000 17.596 3.903) 18.023 4.170 ( -0.000 18.603 -3.153) 18.868 4.558 ( -0.000 16.614 1.936) 16.726 4.754 ( 0.000 7.048 -20.049) 21.252 5.087 ( 0.000 -16.578 -11.153) 19.981 5.428 ( -0.000 -2.200 8.854) 9.123 5.645 ( -0.000 0.966 7.008) 7.074 6.971 ( 0.000 -0.922 -5.129) 5.211 7.033 ( -0.000 8.895 -5.040) 10.224 7.082 ( -0.000 -1.137 2.830) 3.050 7.430 ( -0.000 8.275 5.360) 9.859 7.491 ( -0.000 7.526 10.915) 13.258 8.061 ( 0.000 -6.039 4.491) 7.526 8.409 ( 0.000 -9.687 -1.934) 9.878 8.837 ( 0.000 -14.530 1.541) 14.611 9.890 ( -0.000 2.285 5.658) 6.102 10.703 ( 0.000 -20.892 1.732) 20.964 11.970 ( -0.000 12.394 -10.787) 16.431 12.467 ( 0.000 1.521 -5.303) 5.517 12.474 ( -0.000 10.330 -11.191) 15.230 13.352 ( 0.000 -8.279 -14.621) 16.802 13.993 ( -0.000 6.044 15.306) 16.457 14.487 ( -0.000 -6.923 21.649) 22.729 22.403 ( 0.000 -0.848 1.436) 1.668 22.749 ( 0.000 -9.760 1.192) 9.832 23.442 ( -0.000 2.582 -1.649) 3.064 24.051 ( 0.000 -11.038 -8.228) 13.767 25.030 ( 0.000 8.303 -20.307) 21.939 25.173 ( -0.000 2.348 0.883) 2.509 25.387 ( 0.000 -3.171 -1.737) 3.616 26.093 ( -0.000 4.187 18.833) 19.292 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 35.022 6.676 7.564) 36.447 2.847 ( -3.151 -38.366 5.445) 38.878 2.877 ( 2.074 6.976 6.998) 10.096 3.501 ( -5.412 -2.242 13.371) 14.598 3.775 ( 13.340 2.639 -1.609) 13.693 4.126 ( -0.620 -10.244 0.342) 10.268 4.534 ( 0.483 14.535 -5.584) 15.578 4.760 ( -9.360 0.707 -6.168) 11.232 4.874 ( -1.187 4.203 -11.641) 12.433 4.951 ( 2.606 12.858 -0.807) 13.144 5.311 ( -4.900 -4.372 3.794) 7.584 5.665 ( -3.136 3.645 11.047) 12.048 6.961 ( 1.084 -1.111 -4.021) 4.310 7.038 ( -0.584 -0.916 -0.493) 1.193 7.175 ( -1.570 4.927 -6.815) 8.555 7.605 ( -4.914 6.924 10.921) 13.833 7.664 ( 3.176 9.866 -0.821) 10.397 8.055 ( -2.310 2.269 8.251) 8.864 8.174 ( 2.352 -8.533 -4.171) 9.784 8.533 ( -2.490 -10.984 7.122) 13.326 10.012 ( 7.711 1.696 4.093) 8.893 10.308 ( -0.462 -16.176 4.104) 16.695 12.185 ( -3.271 10.706 -12.527) 16.800 12.432 ( -5.090 1.944 -4.050) 6.789 12.698 ( 6.449 2.552 -16.509) 17.907 13.183 ( -2.128 -4.972 -10.715) 12.003 14.137 ( 2.776 5.310 16.931) 17.960 14.320 ( -3.502 -5.479 20.614) 21.615 22.414 ( 2.547 0.220 1.195) 2.822 22.535 ( -2.281 -6.870 1.094) 7.321 23.584 ( 7.928 0.645 -3.328) 8.622 23.844 ( 3.611 -12.587 -1.599) 13.192 25.104 ( 0.131 1.017 -16.470) 16.502 25.250 ( -0.006 1.481 -2.877) 3.236 25.348 ( -2.844 3.243 -5.322) 6.850 26.134 ( -5.853 6.462 19.390) 21.260 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( -0.000 6.423 15.379) 16.666 2.965 ( 0.000 -30.256 7.578) 31.191 3.217 ( -0.000 1.252 22.106) 22.141 3.310 ( 0.000 0.226 -16.786) 16.788 3.654 ( 0.000 -12.852 -10.978) 16.902 4.370 ( -0.000 12.340 -8.159) 14.794 4.508 ( 0.000 4.387 -18.786) 19.291 4.531 ( -0.000 -2.104 32.383) 32.451 4.706 ( 0.000 -0.353 -8.068) 8.076 5.035 ( -0.000 15.597 6.513) 16.903 5.472 ( 0.000 -3.386 5.203) 6.208 5.865 ( -0.000 4.266 5.849) 7.239 6.808 ( 0.000 -0.470 -9.273) 9.285 7.006 ( 0.000 -4.224 -4.841) 6.425 7.045 ( -0.000 4.732 -6.508) 8.047 7.567 ( -0.000 2.100 -2.036) 2.925 7.855 ( -0.000 0.868 2.177) 2.344 8.169 ( 0.000 -3.839 6.600) 7.635 8.258 ( -0.000 7.683 11.324) 13.685 8.721 ( 0.000 -7.151 7.729) 10.530 10.073 ( -0.000 1.164 8.567) 8.645 10.411 ( 0.000 -15.142 5.796) 16.213 11.899 ( -0.000 9.572 -16.790) 19.327 12.342 ( 0.000 0.757 -9.239) 9.270 12.378 ( 0.000 0.661 -9.565) 9.588 12.974 ( 0.000 -1.958 -10.367) 10.550 14.443 ( -0.000 4.802 15.169) 15.911 14.810 ( -0.000 -3.696 22.153) 22.460 22.425 ( -0.000 -0.695 2.324) 2.425 22.602 ( 0.000 -8.499 2.872) 8.971 23.442 ( -0.000 2.049 -3.175) 3.779 23.702 ( 0.000 -7.839 -7.419) 10.794 24.756 ( 0.000 2.705 -16.094) 16.319 25.214 ( -0.000 1.119 -1.056) 1.538 25.318 ( 0.000 -0.080 -1.391) 1.393 26.527 ( -0.000 6.054 13.403) 14.707 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 12.753 -12.753 11.664) 21.479 2.260 ( 13.509 -13.510 11.357) 22.226 3.272 ( -0.444 0.444 23.392) 23.401 3.365 ( 2.391 -2.391 -16.464) 16.808 3.467 ( 7.308 -7.308 -17.825) 20.605 4.462 ( -2.156 2.156 24.331) 24.521 4.555 ( -1.423 1.423 -20.075) 20.176 4.613 ( -2.158 2.158 -7.671) 8.256 4.627 ( -0.859 0.859 -0.319) 1.256 5.277 ( -5.658 5.658 5.771) 9.866 5.368 ( -1.359 1.359 6.453) 6.733 5.910 ( -2.521 2.521 6.036) 7.010 6.812 ( 1.736 -1.736 -8.404) 8.755 6.943 ( 0.261 -0.261 -6.776) 6.786 7.116 ( -2.266 2.266 -7.046) 7.740 7.609 ( -0.341 0.341 -4.759) 4.783 7.797 ( 6.457 -6.457 -6.965) 11.484 8.144 ( -7.543 7.543 16.497) 19.646 8.423 ( -3.117 3.117 11.807) 12.603 8.585 ( 2.241 -2.241 10.577) 11.042 10.127 ( 1.524 -1.524 6.595) 6.938 10.209 ( 5.387 -5.387 8.163) 11.166 12.006 ( -4.100 4.100 -17.919) 18.834 12.338 ( -1.043 1.043 -8.701) 8.826 12.390 ( 2.077 -2.077 -11.546) 11.914 12.953 ( -0.432 0.432 -8.541) 8.563 14.508 ( -0.263 0.263 14.288) 14.293 14.754 ( -1.151 1.151 24.264) 24.318 22.449 ( 1.454 -1.454 1.663) 2.645 22.464 ( 2.195 -2.195 3.103) 4.389 23.490 ( 0.448 -0.448 -5.429) 5.466 23.611 ( 6.295 -6.295 -2.865) 9.352 24.782 ( -1.127 1.127 -16.312) 16.389 25.223 ( 0.332 -0.332 -1.430) 1.505 25.324 ( -1.605 1.605 -2.123) 3.108 26.586 ( -4.811 4.811 13.756) 15.347 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( -0.000 2.372 8.526) 8.850 2.494 ( 0.000 -27.121 6.930) 27.993 2.955 ( 0.000 -0.216 -14.754) 14.756 3.072 ( 0.000 -10.692 -14.019) 17.632 3.808 ( -0.000 3.917 26.618) 26.905 4.118 ( 0.000 -1.920 -22.040) 22.124 4.363 ( -0.000 5.652 -10.869) 12.251 4.480 ( 0.000 -5.043 -7.506) 9.042 5.067 ( -0.000 -0.530 13.265) 13.276 5.419 ( -0.000 9.264 5.099) 10.575 5.528 ( -0.000 -1.047 4.715) 4.830 6.001 ( -0.000 2.251 0.844) 2.404 6.581 ( 0.000 -1.583 -11.493) 11.601 6.859 ( -0.000 -0.052 1.967) 1.968 6.971 ( 0.000 2.234 -8.316) 8.611 7.532 ( 0.000 -0.376 -2.459) 2.487 7.613 ( 0.000 -7.791 -5.060) 9.290 8.557 ( -0.000 7.941 13.943) 16.046 8.627 ( -0.000 6.412 8.315) 10.500 8.793 ( -0.000 -3.935 10.113) 10.852 10.251 ( -0.000 0.279 6.899) 6.904 10.319 ( 0.000 -6.644 6.298) 9.155 11.756 ( 0.000 3.146 -9.580) 10.083 12.155 ( 0.000 -0.045 -9.161) 9.161 12.164 ( 0.000 -1.271 -9.222) 9.309 12.847 ( 0.000 0.815 -2.486) 2.616 14.764 ( -0.000 2.364 10.645) 10.904 15.190 ( -0.000 0.965 16.596) 16.624 22.464 ( -0.000 -0.312 2.537) 2.557 22.521 ( 0.000 -5.680 3.309) 6.573 23.400 ( 0.000 0.885 -3.888) 3.987 23.452 ( 0.000 -3.743 -5.428) 6.594 24.527 ( 0.000 0.559 -9.721) 9.737 25.192 ( 0.000 -0.375 -0.987) 1.056 25.324 ( -0.000 0.956 0.423) 1.045 26.854 ( -0.000 5.042 7.612) 9.130 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( 0.000 -0.000 -16.257) 16.257 2.100 ( 0.000 -0.000 -16.257) 16.257 2.888 ( -0.000 0.000 6.698) 6.698 2.888 ( -0.000 0.000 6.698) 6.698 3.628 ( 0.000 -0.000 -22.319) 22.319 4.201 ( 0.000 -0.000 -9.492) 9.492 4.201 ( 0.000 -0.000 -9.492) 9.492 4.411 ( -0.000 0.000 22.275) 22.275 4.841 ( 0.000 -0.000 -31.408) 31.408 5.605 ( -0.000 0.000 3.619) 3.619 5.605 ( -0.000 0.000 3.619) 3.619 5.998 ( 0.000 -0.000 -2.891) 2.891 6.351 ( 0.000 -0.000 -6.822) 6.822 6.810 ( 0.000 -0.000 -8.944) 8.944 7.224 ( -0.000 0.000 28.530) 28.530 7.459 ( 0.000 -0.000 -3.166) 3.166 7.459 ( 0.000 -0.000 -3.166) 3.166 8.812 ( -0.000 0.000 3.731) 3.731 8.812 ( -0.000 0.000 3.731) 3.731 9.026 ( -0.000 0.000 15.371) 15.371 10.316 ( 0.000 -0.000 -1.560) 1.560 10.316 ( 0.000 -0.000 -1.560) 1.560 11.663 ( 0.000 -0.000 -2.519) 2.519 12.028 ( 0.000 -0.000 -2.225) 2.225 12.028 ( 0.000 -0.000 -2.225) 2.225 12.881 ( -0.000 0.000 4.895) 4.895 14.975 ( -0.000 0.000 7.085) 7.085 15.437 ( -0.000 0.000 6.125) 6.125 22.505 ( -0.000 0.000 1.559) 1.559 22.505 ( -0.000 0.000 1.559) 1.559 23.336 ( 0.000 -0.000 -2.938) 2.938 23.336 ( 0.000 -0.000 -2.938) 2.938 24.412 ( 0.000 -0.000 -1.797) 1.797 25.185 ( -0.000 0.000 1.176) 1.176 25.354 ( -0.000 0.000 1.336) 1.336 27.010 ( -0.000 0.000 2.208) 2.208 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -0.000 11.723 0.000) 11.723 2.401 ( -0.000 21.848 0.000) 21.848 3.394 ( 0.000 -4.747 -0.000) 4.747 3.567 ( -0.000 7.614 0.000) 7.614 3.698 ( 0.000 -35.281 -0.000) 35.281 4.026 ( -0.000 21.166 0.000) 21.166 4.205 ( -0.000 20.567 0.000) 20.567 4.540 ( -0.000 16.151 0.000) 16.151 5.127 ( -0.000 10.567 0.000) 10.567 5.175 ( 0.000 -2.775 -0.000) 2.775 5.222 ( 0.000 -21.569 -0.000) 21.569 5.569 ( 0.000 -2.991 -0.000) 2.991 7.000 ( -0.000 1.029 0.000) 1.029 7.054 ( 0.000 -1.762 -0.000) 1.762 7.107 ( -0.000 13.086 0.000) 13.086 7.354 ( -0.000 3.568 0.000) 3.568 7.371 ( -0.000 13.091 0.000) 13.091 8.015 ( 0.000 -7.878 -0.000) 7.878 8.429 ( 0.000 -7.667 -0.000) 7.667 8.821 ( 0.000 -17.544 -0.000) 17.544 9.832 ( -0.000 2.625 0.000) 2.625 10.686 ( 0.000 -22.695 -0.000) 22.695 12.075 ( -0.000 13.386 0.000) 13.386 12.521 ( -0.000 1.617 0.000) 1.617 12.640 ( -0.000 13.173 0.000) 13.173 13.492 ( 0.000 -6.002 -0.000) 6.002 13.886 ( 0.000 -0.166 -0.000) 0.166 14.181 ( 0.000 -4.996 -0.000) 4.996 22.388 ( 0.000 -0.811 -0.000) 0.811 22.738 ( 0.000 -9.887 -0.000) 9.887 23.459 ( -0.000 2.709 0.000) 2.709 24.132 ( 0.000 -15.445 -0.000) 15.445 25.163 ( -0.000 3.419 0.000) 3.419 25.347 ( -0.000 13.458 0.000) 13.458 25.404 ( 0.000 -4.379 -0.000) 4.379 25.798 ( -0.000 2.232 0.000) 2.232 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 37.556 6.798 0.000) 38.167 2.730 ( -0.532 -14.003 -0.000) 14.013 2.946 ( 1.555 -14.047 -0.000) 14.133 3.195 ( -7.325 -6.358 -0.000) 9.700 3.826 ( 13.059 4.540 0.000) 13.825 4.172 ( -1.402 -8.756 -0.000) 8.868 4.600 ( -0.791 16.588 0.000) 16.607 4.826 ( -11.151 0.646 -0.000) 11.170 4.870 ( 3.705 11.285 0.000) 11.878 5.108 ( -2.973 -4.947 -0.000) 5.771 5.319 ( -0.408 8.526 0.000) 8.536 5.469 ( -4.728 -1.962 -0.000) 5.119 7.010 ( 0.403 -0.134 0.000) 0.425 7.022 ( -0.056 -1.033 -0.000) 1.034 7.336 ( -2.653 9.115 0.000) 9.494 7.379 ( -5.301 5.612 0.000) 7.720 7.713 ( 3.745 13.640 0.000) 14.145 7.940 ( -0.748 -1.063 -0.000) 1.300 8.251 ( 0.933 -6.001 -0.000) 6.073 8.438 ( -2.194 -16.173 -0.000) 16.322 9.970 ( 8.830 2.033 0.000) 9.061 10.266 ( -1.185 -16.876 -0.000) 16.917 12.311 ( -1.560 11.467 0.000) 11.573 12.472 ( -7.369 1.640 -0.000) 7.549 12.953 ( 7.814 9.053 0.000) 11.958 13.282 ( -3.214 -11.093 -0.000) 11.549 13.940 ( 1.774 3.283 0.000) 3.731 14.062 ( -2.150 -4.211 -0.000) 4.728 22.402 ( 2.728 0.197 0.000) 2.736 22.524 ( -2.126 -7.001 -0.000) 7.317 23.618 ( 9.845 1.050 0.000) 9.900 23.858 ( 1.261 -13.660 -0.000) 13.718 25.214 ( 2.377 0.767 0.000) 2.497 25.300 ( -0.695 -4.463 -0.000) 4.517 25.611 ( -2.150 12.986 0.000) 13.163 25.770 ( -7.829 3.094 -0.000) 8.418 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -0.000 7.783 10.744) 13.267 2.849 ( -0.000 8.002 11.216) 13.778 2.884 ( 0.000 -38.169 1.461) 38.197 3.583 ( 0.000 2.639 -9.790) 10.139 3.607 ( -0.000 -2.907 21.186) 21.384 4.132 ( 0.000 -9.402 0.087) 9.402 4.526 ( -0.000 15.796 -6.900) 17.237 4.874 ( 0.000 -2.879 -6.886) 7.464 4.887 ( 0.000 5.929 -18.277) 19.214 4.905 ( -0.000 15.470 5.475) 16.410 5.363 ( 0.000 -3.844 4.973) 6.285 5.696 ( -0.000 3.435 10.896) 11.425 6.950 ( 0.000 -1.124 -4.820) 4.949 7.046 ( 0.000 -1.769 0.476) 1.832 7.195 ( -0.000 7.365 -8.706) 11.403 7.618 ( -0.000 7.917 -3.093) 8.499 7.668 ( -0.000 9.438 13.209) 16.235 8.038 ( -0.000 3.825 9.905) 10.618 8.186 ( 0.000 -11.977 -5.178) 13.049 8.564 ( 0.000 -12.028 7.580) 14.217 9.932 ( -0.000 1.767 5.090) 5.388 10.314 ( 0.000 -16.488 3.530) 16.861 12.217 ( -0.000 11.226 -11.831) 16.310 12.494 ( 0.000 1.099 -5.522) 5.631 12.622 ( 0.000 3.727 -15.921) 16.351 13.205 ( 0.000 -5.610 -11.011) 12.358 14.109 ( -0.000 5.110 16.757) 17.519 14.356 ( -0.000 -5.682 21.353) 22.096 22.387 ( -0.000 -0.673 1.380) 1.535 22.561 ( 0.000 -8.356 1.288) 8.455 23.494 ( -0.000 2.424 -1.912) 3.087 23.810 ( 0.000 -11.393 -3.490) 11.915 25.099 ( 0.000 0.242 -13.582) 13.584 25.252 ( 0.000 0.955 -3.963) 4.076 25.379 ( -0.000 4.461 -6.929) 8.241 26.195 ( -0.000 5.540 19.462) 20.235 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 14.686 -14.686 7.181) 21.976 2.068 ( 15.844 -15.844 7.479) 23.622 2.960 ( -1.232 1.232 5.578) 5.844 3.528 ( -3.427 3.427 11.676) 12.642 3.772 ( 6.457 -6.457 -11.566) 14.736 3.884 ( 5.852 -5.852 11.668) 14.305 4.767 ( -4.671 4.671 -7.566) 10.044 4.788 ( -4.456 4.456 -8.703) 10.745 4.952 ( -3.453 3.453 -15.209) 15.974 5.150 ( -4.133 4.133 6.728) 8.912 5.252 ( -0.250 0.250 2.383) 2.409 5.732 ( -2.459 2.459 11.850) 12.350 6.939 ( 0.991 -0.991 -4.570) 4.780 7.023 ( 0.449 -0.449 -1.102) 1.272 7.279 ( -4.994 4.994 -9.574) 11.898 7.704 ( -3.191 3.191 -1.351) 4.711 7.840 ( -5.271 5.271 9.832) 12.338 7.954 ( 5.919 -5.919 -8.589) 11.994 8.175 ( -2.106 2.106 12.325) 12.680 8.369 ( 4.223 -4.223 10.978) 12.497 10.024 ( 2.727 -2.727 3.317) 5.087 10.069 ( 4.842 -4.842 5.433) 8.740 12.357 ( -5.746 5.746 -13.449) 15.714 12.473 ( -2.270 2.270 -4.382) 5.432 12.676 ( 3.402 -3.402 -19.255) 19.847 13.137 ( 0.302 -0.302 -7.688) 7.700 14.206 ( 0.227 -0.227 15.003) 15.007 14.250 ( -0.313 0.313 23.761) 23.766 22.420 ( 1.948 -1.949 1.388) 3.085 22.420 ( 1.901 -1.900 1.150) 2.924 23.583 ( 1.924 -1.924 -3.753) 4.636 23.647 ( 5.094 -5.094 -0.660) 7.234 25.100 ( 0.798 -0.798 -12.074) 12.127 25.242 ( 0.667 -0.667 -0.247) 0.975 25.445 ( -4.022 4.022 -12.555) 13.784 26.250 ( -4.444 4.444 19.713) 20.690 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -0.000 3.536 14.256) 14.688 2.285 ( 0.000 -29.529 11.305) 31.619 3.273 ( -0.000 1.624 23.220) 23.276 3.308 ( 0.000 -0.233 -18.140) 18.141 3.416 ( 0.000 -9.880 -17.125) 19.771 4.495 ( -0.000 -0.256 35.017) 35.018 4.565 ( 0.000 3.272 -20.272) 20.534 4.582 ( 0.000 6.076 -13.072) 14.415 4.684 ( 0.000 -1.833 -8.252) 8.453 5.301 ( -0.000 9.506 6.683) 11.621 5.418 ( -0.000 -1.818 6.410) 6.662 5.936 ( -0.000 2.391 5.945) 6.408 6.790 ( 0.000 -1.238 -8.852) 8.938 6.944 ( 0.000 -1.725 -6.076) 6.316 7.145 ( -0.000 4.963 -9.170) 10.427 7.603 ( 0.000 1.382 -4.767) 4.963 7.730 ( 0.000 -8.920 -6.657) 11.130 8.243 ( -0.000 7.166 16.620) 18.099 8.420 ( -0.000 6.683 12.145) 13.863 8.584 ( 0.000 -6.339 11.159) 12.834 10.091 ( -0.000 0.632 8.025) 8.050 10.175 ( 0.000 -7.754 7.225) 10.598 12.044 ( 0.000 4.368 -18.905) 19.403 12.353 ( 0.000 0.345 -9.651) 9.657 12.365 ( 0.000 -0.976 -10.382) 10.428 12.959 ( 0.000 0.015 -8.306) 8.306 14.506 ( -0.000 1.267 14.913) 14.966 14.772 ( -0.000 -0.183 24.559) 24.559 22.414 ( -0.000 -0.386 2.347) 2.379 22.462 ( 0.000 -4.988 2.492) 5.575 23.477 ( 0.000 1.264 -3.600) 3.816 23.552 ( 0.000 -5.844 -4.417) 7.325 24.793 ( 0.000 1.010 -16.055) 16.087 25.219 ( 0.000 -0.304 -1.344) 1.378 25.342 ( -0.000 1.685 -2.784) 3.254 26.637 ( -0.000 4.249 14.093) 14.720 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( -0.000 0.000 7.367) 7.367 2.192 ( -0.000 0.000 7.367) 7.367 2.954 ( 0.000 -0.000 -13.953) 13.953 2.954 ( 0.000 -0.000 -13.953) 13.953 3.851 ( -0.000 0.000 30.717) 30.717 4.096 ( 0.000 -0.000 -24.339) 24.339 4.423 ( 0.000 -0.000 -12.011) 12.011 4.423 ( 0.000 -0.000 -12.011) 12.011 5.061 ( -0.000 0.000 12.022) 12.022 5.517 ( -0.000 0.000 5.088) 5.088 5.517 ( -0.000 0.000 5.088) 5.088 6.023 ( -0.000 0.000 0.689) 0.689 6.560 ( 0.000 -0.000 -11.844) 11.844 6.865 ( -0.000 0.000 4.627) 4.627 7.000 ( 0.000 -0.000 -10.051) 10.051 7.526 ( 0.000 -0.000 -3.751) 3.751 7.526 ( 0.000 -0.000 -3.751) 3.751 8.695 ( -0.000 0.000 8.104) 8.104 8.695 ( -0.000 0.000 8.104) 8.104 8.699 ( -0.000 0.000 17.222) 17.222 10.253 ( -0.000 0.000 6.735) 6.735 10.253 ( -0.000 0.000 6.735) 6.735 11.782 ( 0.000 -0.000 -10.091) 10.091 12.154 ( 0.000 -0.000 -9.407) 9.407 12.154 ( 0.000 -0.000 -9.407) 9.407 12.856 ( 0.000 -0.000 -2.223) 2.223 14.786 ( -0.000 0.000 11.752) 11.752 15.204 ( -0.000 0.000 17.048) 17.048 22.461 ( -0.000 0.000 2.613) 2.613 22.461 ( -0.000 0.000 2.613) 2.613 23.409 ( 0.000 -0.000 -4.124) 4.124 23.409 ( 0.000 -0.000 -4.124) 4.124 24.534 ( 0.000 -0.000 -10.259) 10.259 25.188 ( 0.000 -0.000 -1.103) 1.103 25.335 ( -0.000 0.000 0.230) 0.230 26.908 ( -0.000 0.000 8.180) 8.180 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( -0.000 8.437 0.000) 8.437 2.730 ( 0.000 -3.640 -0.000) 3.640 2.937 ( 0.000 -23.710 -0.000) 23.710 3.271 ( 0.000 -5.992 -0.000) 5.992 3.683 ( -0.000 4.071 0.000) 4.071 4.186 ( 0.000 -7.712 -0.000) 7.712 4.606 ( -0.000 18.276 0.000) 18.276 4.831 ( -0.000 11.824 0.000) 11.824 4.959 ( 0.000 -1.778 -0.000) 1.778 5.122 ( 0.000 -2.350 -0.000) 2.350 5.324 ( -0.000 8.246 0.000) 8.246 5.516 ( 0.000 -2.164 -0.000) 2.164 7.006 ( 0.000 -0.172 -0.000) 0.172 7.023 ( 0.000 -1.247 -0.000) 1.247 7.366 ( -0.000 12.117 0.000) 12.117 7.445 ( -0.000 5.512 0.000) 5.512 7.665 ( -0.000 14.527 0.000) 14.527 7.919 ( 0.000 -1.791 -0.000) 1.791 8.267 ( 0.000 -8.139 -0.000) 8.139 8.463 ( 0.000 -17.382 -0.000) 17.382 9.880 ( -0.000 2.015 0.000) 2.015 10.278 ( 0.000 -16.973 -0.000) 16.973 12.327 ( -0.000 11.092 0.000) 11.092 12.550 ( -0.000 1.208 0.000) 1.208 12.871 ( -0.000 9.290 0.000) 9.290 13.311 ( 0.000 -10.124 -0.000) 10.124 13.924 ( -0.000 2.703 0.000) 2.703 14.084 ( 0.000 -4.304 -0.000) 4.304 22.373 ( 0.000 -0.641 -0.000) 0.641 22.549 ( 0.000 -8.401 -0.000) 8.401 23.514 ( -0.000 2.547 0.000) 2.547 23.844 ( 0.000 -12.410 -0.000) 12.410 25.189 ( -0.000 0.451 0.000) 0.451 25.307 ( 0.000 -4.711 -0.000) 4.711 25.633 ( -0.000 12.922 0.000) 12.922 25.851 ( -0.000 2.720 0.000) 2.720 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -3.686 -36.080 -0.000) 36.268 1.979 ( 36.081 3.686 0.000) 36.268 3.093 ( -3.941 0.599 0.000) 3.986 3.093 ( -0.599 3.941 0.000) 3.986 3.891 ( -2.017 -13.497 -0.000) 13.647 3.891 ( 13.497 2.017 0.000) 13.647 4.888 ( -10.683 3.270 -0.000) 11.172 4.888 ( -3.270 10.683 0.000) 11.172 5.037 ( -4.534 -1.803 -0.000) 4.880 5.037 ( 1.803 4.534 0.000) 4.880 5.446 ( -2.009 1.434 0.000) 2.469 5.446 ( -1.434 2.009 0.000) 2.469 7.006 ( 0.344 -0.371 0.000) 0.506 7.006 ( 0.371 -0.344 0.000) 0.506 7.501 ( -6.556 6.546 0.000) 9.265 7.501 ( -6.546 6.556 0.000) 9.265 7.932 ( -3.494 1.534 0.000) 3.815 7.932 ( -1.534 3.494 0.000) 3.815 8.156 ( 5.149 -7.361 0.000) 8.984 8.156 ( 7.361 -5.149 0.000) 8.984 10.002 ( -0.959 -8.744 -0.000) 8.796 10.002 ( 8.744 0.959 0.000) 8.796 12.499 ( -6.139 1.499 -0.000) 6.320 12.499 ( -1.499 6.139 0.000) 6.320 13.088 ( -0.420 -3.487 0.000) 3.512 13.088 ( 3.487 0.420 0.000) 3.512 13.995 ( -1.355 -1.707 -0.000) 2.179 13.995 ( 1.707 1.355 0.000) 2.179 22.407 ( -0.274 -4.235 -0.000) 4.243 22.407 ( 4.235 0.274 0.000) 4.243 23.637 ( -0.460 -7.416 -0.000) 7.430 23.637 ( 7.416 0.460 0.000) 7.430 25.224 ( 0.417 -2.099 -0.000) 2.140 25.224 ( 2.099 -0.417 0.000) 2.140 25.822 ( -4.972 4.299 0.000) 6.573 25.822 ( -4.299 4.972 0.000) 6.573 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -0.000 4.137 9.919) 10.747 2.094 ( 0.000 -33.845 7.248) 34.612 2.968 ( -0.000 2.521 5.208) 5.786 3.609 ( -0.000 1.674 14.377) 14.474 3.618 ( 0.000 0.955 -11.761) 11.799 3.863 ( 0.000 -12.548 8.911) 15.390 4.781 ( -0.000 8.635 -9.638) 12.940 4.864 ( 0.000 0.310 -8.228) 8.234 4.997 ( 0.000 4.951 -18.097) 18.762 5.157 ( -0.000 8.500 7.515) 11.346 5.286 ( 0.000 -3.446 4.928) 6.013 5.757 ( -0.000 2.166 12.007) 12.201 6.928 ( 0.000 -0.938 -5.119) 5.205 7.019 ( 0.000 -0.816 -1.163) 1.421 7.343 ( -0.000 7.186 -10.893) 13.050 7.727 ( 0.000 3.326 -7.823) 8.500 7.831 ( -0.000 2.806 4.183) 5.037 7.968 ( 0.000 -5.374 2.835) 6.076 8.163 ( -0.000 6.311 13.107) 14.547 8.351 ( 0.000 -8.989 11.958) 14.960 9.960 ( -0.000 0.954 4.723) 4.818 10.057 ( 0.000 -8.601 4.276) 9.605 12.411 ( -0.000 7.724 -12.008) 14.277 12.511 ( 0.000 0.571 -5.718) 5.746 12.625 ( 0.000 -2.619 -19.850) 20.022 13.138 ( 0.000 -1.294 -7.479) 7.590 14.188 ( -0.000 2.252 16.502) 16.654 14.270 ( -0.000 -2.443 22.751) 22.882 22.376 ( -0.000 -0.370 1.338) 1.388 22.424 ( 0.000 -4.901 1.313) 5.074 23.535 ( -0.000 1.493 -2.122) 2.595 23.621 ( 0.000 -6.731 -2.371) 7.136 25.089 ( 0.000 -0.785 -10.765) 10.794 25.235 ( 0.000 -0.996 -0.161) 1.009 25.487 ( 0.000 4.259 -13.718) 14.365 26.297 ( -0.000 3.953 19.728) 20.120 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( -0.000 0.000 13.908) 13.908 1.951 ( -0.000 0.000 13.908) 13.908 3.287 ( -0.000 0.000 23.691) 23.691 3.305 ( 0.000 -0.000 -18.536) 18.536 3.305 ( 0.000 -0.000 -18.536) 18.536 4.501 ( -0.000 0.000 37.876) 37.876 4.587 ( 0.000 -0.000 -24.559) 24.559 4.658 ( 0.000 -0.000 -11.227) 11.227 4.658 ( 0.000 -0.000 -11.227) 11.227 5.399 ( -0.000 0.000 6.847) 6.847 5.399 ( -0.000 0.000 6.847) 6.847 5.959 ( -0.000 0.000 5.952) 5.952 6.773 ( 0.000 -0.000 -9.032) 9.032 6.929 ( 0.000 -0.000 -6.163) 6.163 7.210 ( 0.000 -0.000 -11.042) 11.042 7.618 ( 0.000 -0.000 -5.734) 5.734 7.618 ( 0.000 -0.000 -5.734) 5.734 8.349 ( -0.000 0.000 17.534) 17.534 8.492 ( -0.000 0.000 12.005) 12.005 8.492 ( -0.000 0.000 12.005) 12.005 10.098 ( -0.000 0.000 7.836) 7.836 10.098 ( -0.000 0.000 7.836) 7.836 12.084 ( 0.000 -0.000 -20.199) 20.199 12.356 ( 0.000 -0.000 -9.815) 9.815 12.356 ( 0.000 -0.000 -9.815) 9.815 12.961 ( 0.000 -0.000 -7.863) 7.863 14.514 ( -0.000 0.000 15.259) 15.259 14.776 ( -0.000 0.000 25.139) 25.139 22.410 ( -0.000 0.000 2.353) 2.353 22.410 ( -0.000 0.000 2.353) 2.353 23.490 ( 0.000 -0.000 -3.760) 3.760 23.490 ( 0.000 -0.000 -3.760) 3.760 24.802 ( 0.000 -0.000 -15.637) 15.637 25.214 ( 0.000 -0.000 -1.215) 1.215 25.362 ( 0.000 -0.000 -3.591) 3.591 26.683 ( -0.000 0.000 14.393) 14.393 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -0.000 4.419 0.000) 4.419 2.018 ( 0.000 -35.657 -0.000) 35.657 3.060 ( -0.000 8.160 0.000) 8.160 3.176 ( 0.000 -3.174 -0.000) 3.174 3.741 ( -0.000 1.789 0.000) 1.789 3.911 ( 0.000 -13.638 -0.000) 13.638 4.919 ( -0.000 11.818 0.000) 11.818 5.010 ( -0.000 5.837 0.000) 5.837 5.012 ( -0.000 3.333 0.000) 3.333 5.084 ( 0.000 -1.386 -0.000) 1.386 5.443 ( -0.000 3.352 0.000) 3.352 5.483 ( 0.000 -1.068 -0.000) 1.068 7.000 ( 0.000 -0.247 -0.000) 0.247 7.004 ( 0.000 -0.619 -0.000) 0.619 7.580 ( -0.000 7.720 0.000) 7.720 7.589 ( -0.000 9.479 0.000) 9.479 7.914 ( -0.000 9.118 0.000) 9.118 7.920 ( -0.000 1.123 0.000) 1.123 8.106 ( 0.000 -7.412 -0.000) 7.412 8.133 ( 0.000 -14.625 -0.000) 14.625 9.912 ( -0.000 1.082 0.000) 1.082 10.013 ( 0.000 -8.886 -0.000) 8.886 12.509 ( -0.000 6.426 0.000) 6.426 12.569 ( -0.000 0.645 0.000) 0.645 13.011 ( -0.000 4.464 0.000) 4.464 13.129 ( 0.000 -6.934 -0.000) 6.934 13.972 ( -0.000 1.765 0.000) 1.765 14.015 ( 0.000 -2.395 -0.000) 2.395 22.363 ( 0.000 -0.352 -0.000) 0.352 22.410 ( 0.000 -4.922 -0.000) 4.922 23.557 ( -0.000 1.571 0.000) 1.571 23.645 ( 0.000 -6.906 -0.000) 6.906 25.194 ( -0.000 0.157 0.000) 0.157 25.227 ( 0.000 -2.953 -0.000) 2.953 25.842 ( -0.000 7.247 0.000) 7.247 25.898 ( -0.000 1.744 0.000) 1.744 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -0.000 0.000 9.671) 9.671 1.705 ( -0.000 0.000 9.671) 9.671 2.988 ( -0.000 0.000 4.524) 4.524 3.627 ( 0.000 -0.000 -12.457) 12.457 3.627 ( 0.000 -0.000 -12.457) 12.457 3.729 ( -0.000 0.000 36.542) 36.542 4.867 ( 0.000 -0.000 -9.821) 9.821 4.867 ( 0.000 -0.000 -9.821) 9.821 5.061 ( 0.000 -0.000 -22.605) 22.605 5.243 ( -0.000 0.000 8.755) 8.755 5.243 ( -0.000 0.000 8.755) 8.755 5.779 ( -0.000 0.000 12.267) 12.267 6.917 ( 0.000 -0.000 -5.511) 5.511 7.011 ( 0.000 -0.000 -1.564) 1.564 7.442 ( 0.000 -0.000 -12.333) 12.333 7.761 ( 0.000 -0.000 -8.710) 8.710 7.761 ( 0.000 -0.000 -8.710) 8.710 8.010 ( -0.000 0.000 16.276) 16.276 8.233 ( -0.000 0.000 13.344) 13.344 8.233 ( -0.000 0.000 13.344) 13.344 9.970 ( -0.000 0.000 4.597) 4.597 9.970 ( -0.000 0.000 4.597) 4.597 12.517 ( 0.000 -0.000 -5.797) 5.797 12.517 ( 0.000 -0.000 -5.797) 5.797 12.565 ( 0.000 -0.000 -26.875) 26.875 13.129 ( 0.000 -0.000 -6.784) 6.784 14.200 ( -0.000 0.000 15.219) 15.219 14.256 ( -0.000 0.000 24.483) 24.483 22.373 ( -0.000 0.000 1.323) 1.323 22.373 ( -0.000 0.000 1.323) 1.323 23.551 ( 0.000 -0.000 -2.204) 2.204 23.551 ( 0.000 -0.000 -2.204) 2.204 25.079 ( 0.000 -0.000 -9.944) 9.944 25.225 ( -0.000 0.000 0.294) 0.294 25.531 ( 0.000 -0.000 -14.769) 14.769 26.339 ( -0.000 0.000 19.738) 19.738 ======================= 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 5.20e-05 5.20e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -0.000 0.000 0.000) 0.000 1.603 ( -0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.144 ( -0.000 0.000 0.000) 0.000 3.758 ( -0.000 0.000 0.000) 0.000 3.758 ( -0.000 0.000 0.000) 0.000 5.047 ( 0.000 -0.000 -0.000) 0.000 5.047 ( -0.000 0.000 0.000) 0.000 5.069 ( -0.000 0.000 0.000) 0.000 5.069 ( -0.000 0.000 0.000) 0.000 5.472 ( 0.000 0.000 0.000) 0.000 5.472 ( -0.000 0.000 0.000) 0.000 6.998 ( 0.000 0.000 0.000) 0.000 6.998 ( -0.000 0.000 0.000) 0.000 7.706 ( 0.000 0.000 0.000) 0.000 7.706 ( -0.000 0.000 0.000) 0.000 7.936 ( 0.000 -0.000 -0.000) 0.000 7.936 ( -0.000 0.000 0.000) 0.000 8.010 ( 0.000 -0.000 -0.000) 0.000 8.010 ( -0.000 0.000 0.000) 0.000 9.923 ( -0.000 0.000 0.000) 0.000 9.923 ( -0.000 0.000 0.000) 0.000 12.576 ( -0.000 0.000 0.000) 0.000 12.576 ( -0.000 0.000 0.000) 0.000 13.055 ( 0.000 0.000 0.000) 0.000 13.055 ( -0.000 0.000 0.000) 0.000 13.990 ( 0.000 0.000 0.000) 0.000 13.990 ( -0.000 0.000 0.000) 0.000 22.359 ( -0.000 0.000 0.000) 0.000 22.359 ( -0.000 0.000 0.000) 0.000 23.574 ( -0.000 0.000 0.000) 0.000 23.574 ( -0.000 0.000 0.000) 0.000 25.196 ( 0.000 0.000 0.000) 0.000 25.196 ( -0.000 0.000 0.000) 0.000 25.917 ( 0.000 0.000 0.000) 0.000 25.917 ( -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 5642.206 5642.206 5610.650 0.000 -0.000 0.000 3/28224 20.0 1482.179 1482.179 1666.750 0.000 -0.000 -0.000 3/28224 30.0 528.751 528.751 575.383 0.000 -0.000 -0.000 3/28224 40.0 276.846 276.846 297.148 0.000 -0.000 -0.000 3/28224 50.0 171.698 171.698 185.372 0.000 -0.000 -0.000 3/28224 60.0 118.372 118.372 129.006 0.000 -0.000 -0.000 3/28224 70.0 87.960 87.960 96.615 0.000 -0.000 -0.000 3/28224 80.0 69.023 69.023 76.225 0.000 -0.000 -0.000 3/28224 90.0 56.394 56.394 62.490 0.000 -0.000 -0.000 3/28224 100.0 47.501 47.501 52.745 0.000 -0.000 -0.000 3/28224 110.0 40.962 40.962 45.541 0.000 -0.000 -0.000 3/28224 120.0 35.982 35.982 40.037 0.000 -0.000 -0.000 3/28224 130.0 32.077 32.077 35.716 0.000 -0.000 -0.000 3/28224 140.0 28.941 28.941 32.245 0.000 -0.000 -0.000 3/28224 150.0 26.371 26.371 29.402 0.000 -0.000 -0.000 3/28224 160.0 24.229 24.229 27.035 0.000 -0.000 -0.000 3/28224 170.0 22.417 22.417 25.035 0.000 -0.000 -0.000 3/28224 180.0 20.864 20.864 23.326 0.000 -0.000 -0.000 3/28224 190.0 19.520 19.520 21.847 0.000 -0.000 -0.000 3/28224 200.0 18.345 18.345 20.556 0.000 -0.000 -0.000 3/28224 210.0 17.308 17.308 19.420 0.000 -0.000 -0.000 3/28224 220.0 16.388 16.388 18.411 0.000 -0.000 -0.000 3/28224 230.0 15.564 15.564 17.510 0.000 -0.000 -0.000 3/28224 240.0 14.823 14.823 16.699 0.000 -0.000 -0.000 3/28224 250.0 14.152 14.152 15.966 0.000 -0.000 -0.000 3/28224 260.0 13.542 13.542 15.300 0.000 -0.000 -0.000 3/28224 270.0 12.985 12.985 14.691 0.000 -0.000 -0.000 3/28224 280.0 12.474 12.474 14.133 0.000 -0.000 -0.000 3/28224 290.0 12.003 12.003 13.619 0.000 -0.000 -0.000 3/28224 300.0 11.568 11.568 13.143 0.000 -0.000 -0.000 3/28224 310.0 11.165 11.165 12.702 0.000 -0.000 -0.000 3/28224 320.0 10.791 10.791 12.292 0.000 -0.000 -0.000 3/28224 330.0 10.441 10.441 11.909 0.000 -0.000 -0.000 3/28224 340.0 10.115 10.115 11.551 0.000 -0.000 -0.000 3/28224 350.0 9.809 9.809 11.214 0.000 -0.000 -0.000 3/28224 360.0 9.521 9.521 10.898 0.000 -0.000 -0.000 3/28224 370.0 9.251 9.251 10.601 0.000 -0.000 -0.000 3/28224 380.0 8.996 8.996 10.320 0.000 -0.000 -0.000 3/28224 390.0 8.756 8.756 10.054 0.000 -0.000 -0.000 3/28224 400.0 8.528 8.528 9.802 0.000 -0.000 -0.000 3/28224 410.0 8.312 8.312 9.563 0.000 -0.000 -0.000 3/28224 420.0 8.107 8.107 9.336 0.000 -0.000 -0.000 3/28224 430.0 7.912 7.912 9.120 0.000 -0.000 -0.000 3/28224 440.0 7.727 7.727 8.914 0.000 -0.000 -0.000 3/28224 450.0 7.551 7.551 8.717 0.000 -0.000 -0.000 3/28224 460.0 7.382 7.382 8.529 0.000 -0.000 -0.000 3/28224 470.0 7.221 7.221 8.350 0.000 -0.000 -0.000 3/28224 480.0 7.067 7.067 8.177 0.000 -0.000 -0.000 3/28224 490.0 6.920 6.920 8.012 0.000 -0.000 -0.000 3/28224 500.0 6.778 6.778 7.854 0.000 -0.000 -0.000 3/28224 510.0 6.643 6.643 7.702 0.000 -0.000 -0.000 3/28224 520.0 6.513 6.513 7.556 0.000 -0.000 -0.000 3/28224 530.0 6.388 6.388 7.415 0.000 -0.000 -0.000 3/28224 540.0 6.268 6.268 7.280 0.000 -0.000 -0.000 3/28224 550.0 6.152 6.152 7.150 0.000 -0.000 -0.000 3/28224 560.0 6.041 6.041 7.024 0.000 -0.000 -0.000 3/28224 570.0 5.933 5.933 6.902 0.000 -0.000 -0.000 3/28224 580.0 5.830 5.830 6.785 0.000 -0.000 -0.000 3/28224 590.0 5.730 5.730 6.672 0.000 -0.000 -0.000 3/28224 600.0 5.633 5.633 6.563 0.000 -0.000 -0.000 3/28224 610.0 5.540 5.540 6.457 0.000 -0.000 -0.000 3/28224 620.0 5.450 5.450 6.354 0.000 -0.000 -0.000 3/28224 630.0 5.362 5.362 6.255 0.000 -0.000 -0.000 3/28224 640.0 5.278 5.278 6.159 0.000 -0.000 -0.000 3/28224 650.0 5.196 5.196 6.065 0.000 -0.000 -0.000 3/28224 660.0 5.117 5.117 5.975 0.000 -0.000 -0.000 3/28224 670.0 5.040 5.040 5.887 0.000 -0.000 -0.000 3/28224 680.0 4.965 4.965 5.802 0.000 -0.000 -0.000 3/28224 690.0 4.893 4.893 5.719 0.000 -0.000 -0.000 3/28224 700.0 4.822 4.822 5.639 0.000 -0.000 -0.000 3/28224 710.0 4.754 4.754 5.560 0.000 -0.000 -0.000 3/28224 720.0 4.688 4.688 5.484 0.000 -0.000 -0.000 3/28224 730.0 4.623 4.623 5.410 0.000 -0.000 -0.000 3/28224 740.0 4.560 4.560 5.338 0.000 -0.000 -0.000 3/28224 750.0 4.499 4.499 5.268 0.000 -0.000 -0.000 3/28224 760.0 4.440 4.440 5.200 0.000 -0.000 -0.000 3/28224 770.0 4.382 4.382 5.133 0.000 -0.000 -0.000 3/28224 780.0 4.325 4.325 5.069 0.000 -0.000 -0.000 3/28224 790.0 4.270 4.270 5.005 0.000 -0.000 -0.000 3/28224 800.0 4.217 4.217 4.944 0.000 -0.000 -0.000 3/28224 810.0 4.165 4.165 4.883 0.000 -0.000 -0.000 3/28224 820.0 4.114 4.114 4.825 0.000 -0.000 -0.000 3/28224 830.0 4.064 4.064 4.767 0.000 -0.000 -0.000 3/28224 840.0 4.015 4.015 4.711 0.000 -0.000 -0.000 3/28224 850.0 3.968 3.968 4.657 0.000 -0.000 -0.000 3/28224 860.0 3.922 3.922 4.603 0.000 -0.000 -0.000 3/28224 870.0 3.877 3.877 4.551 0.000 -0.000 -0.000 3/28224 880.0 3.832 3.832 4.500 0.000 -0.000 -0.000 3/28224 890.0 3.789 3.789 4.450 0.000 -0.000 -0.000 3/28224 900.0 3.747 3.747 4.401 0.000 -0.000 -0.000 3/28224 910.0 3.706 3.706 4.354 0.000 -0.000 -0.000 3/28224 920.0 3.665 3.665 4.307 0.000 -0.000 -0.000 3/28224 930.0 3.626 3.626 4.261 0.000 -0.000 -0.000 3/28224 940.0 3.587 3.587 4.216 0.000 -0.000 -0.000 3/28224 950.0 3.550 3.550 4.172 0.000 -0.000 -0.000 3/28224 960.0 3.513 3.513 4.129 0.000 -0.000 -0.000 3/28224 970.0 3.476 3.476 4.087 0.000 -0.000 -0.000 3/28224 980.0 3.441 3.441 4.046 0.000 -0.000 -0.000 3/28224 990.0 3.406 3.406 4.006 0.000 -0.000 -0.000 3/28224 1000.0 3.372 3.372 3.966 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 20:59:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|