----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:19:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.115887773192252 0.000000000000000 0.000000000000000 b -3.057943886596126 5.296514178279131 0.000000000000000 c 0.000000000000000 0.000000000000000 5.175480880000000 Atomic positions (fractional): *1 S 0.33333333333333 0.66666666666667 0.70947968571277 32.065 2 S 0.66666666666667 0.33333333333333 0.29052031428723 32.065 *3 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 *4 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 5 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.115887773192252 0.000000000000000 0.000000000000000 b -3.057943886596126 5.296514178279131 0.000000000000000 c 0.000000000000000 0.000000000000000 5.175480880000000 Atomic positions (fractional): *1 S 0.33333333333333 0.66666666666667 0.70947968571277 32.065 > 1 2 S 0.66666666666667 0.33333333333333 0.29052031428723 32.065 > 2 *3 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 3 *4 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 4 5 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 5 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.231775546384505 0.000000000000000 0.000000000000000 b -6.115887773192252 10.593028356558262 0.000000000000000 c 0.000000000000000 0.000000000000000 15.526442640000001 Atomic positions (fractional): *1 S 0.16666666666667 0.33333333333333 0.23649322857092 32.065 > 1 2 S 0.66666666666667 0.33333333333333 0.23649322857092 32.065 > 1 3 S 0.16666666666667 0.83333333333333 0.23649322857092 32.065 > 1 4 S 0.66666666666667 0.83333333333333 0.23649322857092 32.065 > 1 5 S 0.16666666666667 0.33333333333333 0.56982656190426 32.065 > 1 6 S 0.66666666666667 0.33333333333333 0.56982656190426 32.065 > 1 7 S 0.16666666666667 0.83333333333333 0.56982656190426 32.065 > 1 8 S 0.66666666666667 0.83333333333333 0.56982656190426 32.065 > 1 9 S 0.16666666666667 0.33333333333333 0.90315989523759 32.065 > 1 10 S 0.66666666666667 0.33333333333333 0.90315989523759 32.065 > 1 11 S 0.16666666666667 0.83333333333333 0.90315989523759 32.065 > 1 12 S 0.66666666666667 0.83333333333333 0.90315989523759 32.065 > 1 13 S 0.33333333333333 0.16666666666667 0.09684010476241 32.065 > 2 14 S 0.83333333333333 0.16666666666667 0.09684010476241 32.065 > 2 15 S 0.33333333333333 0.66666666666667 0.09684010476241 32.065 > 2 16 S 0.83333333333333 0.66666666666667 0.09684010476241 32.065 > 2 17 S 0.33333333333333 0.16666666666667 0.43017343809574 32.065 > 2 18 S 0.83333333333333 0.16666666666667 0.43017343809574 32.065 > 2 19 S 0.33333333333333 0.66666666666667 0.43017343809574 32.065 > 2 20 S 0.83333333333333 0.66666666666667 0.43017343809574 32.065 > 2 21 S 0.33333333333333 0.16666666666667 0.76350677142908 32.065 > 2 22 S 0.83333333333333 0.16666666666667 0.76350677142908 32.065 > 2 23 S 0.33333333333333 0.66666666666667 0.76350677142908 32.065 > 2 24 S 0.83333333333333 0.66666666666667 0.76350677142908 32.065 > 2 *25 Cs 0.00000000000000 0.00000000000000 0.16666666666667 132.905 > 3 26 Cs 0.50000000000000 0.00000000000000 0.16666666666667 132.905 > 3 27 Cs 0.00000000000000 0.50000000000000 0.16666666666667 132.905 > 3 28 Cs 0.50000000000000 0.50000000000000 0.16666666666667 132.905 > 3 29 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 3 30 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 3 31 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 3 32 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 3 33 Cs 0.00000000000000 0.00000000000000 0.83333333333333 132.905 > 3 34 Cs 0.50000000000000 0.00000000000000 0.83333333333333 132.905 > 3 35 Cs 0.00000000000000 0.50000000000000 0.83333333333333 132.905 > 3 36 Cs 0.50000000000000 0.50000000000000 0.83333333333333 132.905 > 3 *37 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 4 38 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 4 39 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 4 40 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 4 41 Au 0.00000000000000 0.25000000000000 0.33333333333333 196.967 > 4 42 Au 0.50000000000000 0.25000000000000 0.33333333333333 196.967 > 4 43 Au 0.00000000000000 0.75000000000000 0.33333333333333 196.967 > 4 44 Au 0.50000000000000 0.75000000000000 0.33333333333333 196.967 > 4 45 Au 0.00000000000000 0.25000000000000 0.66666666666667 196.967 > 4 46 Au 0.50000000000000 0.25000000000000 0.66666666666667 196.967 > 4 47 Au 0.00000000000000 0.75000000000000 0.66666666666667 196.967 > 4 48 Au 0.50000000000000 0.75000000000000 0.66666666666667 196.967 > 4 49 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 5 50 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 5 51 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 5 52 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 5 53 Au 0.25000000000000 0.00000000000000 0.33333333333333 196.967 > 5 54 Au 0.75000000000000 0.00000000000000 0.33333333333333 196.967 > 5 55 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 5 56 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 5 57 Au 0.25000000000000 0.00000000000000 0.66666666666667 196.967 > 5 58 Au 0.75000000000000 0.00000000000000 0.66666666666667 196.967 > 5 59 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 5 60 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 5 61 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 6 62 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 6 63 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 6 64 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 6 65 Au 0.25000000000000 0.25000000000000 0.33333333333333 196.967 > 6 66 Au 0.75000000000000 0.25000000000000 0.33333333333333 196.967 > 6 67 Au 0.25000000000000 0.75000000000000 0.33333333333333 196.967 > 6 68 Au 0.75000000000000 0.75000000000000 0.33333333333333 196.967 > 6 69 Au 0.25000000000000 0.25000000000000 0.66666666666667 196.967 > 6 70 Au 0.75000000000000 0.25000000000000 0.66666666666667 196.967 > 6 71 Au 0.25000000000000 0.75000000000000 0.66666666666667 196.967 > 6 72 Au 0.75000000000000 0.75000000000000 0.66666666666667 196.967 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6948440 0.0000000 0.0000000 0.0000000 7.6948440 0.0000000 0.0000000 0.0000000 4.4256613 -------------------------- Born effective charges -------------------------- 1 S -1.0895606 0.0000000 0.0000000 0.0000000 -1.0895606 0.0000000 -0.0000000 -0.0000000 -0.8209017 2 S -1.0895606 0.0000000 0.0000000 0.0000000 -1.0895606 0.0000000 -0.0000000 -0.0000000 -0.8209017 3 Cs 1.5358540 -0.0000000 0.0000000 0.0000000 1.5358540 0.0000000 -0.0000000 -0.0000000 1.3812926 4 Au 0.5497288 0.5807678 -0.7977602 0.5807678 -0.1208840 -0.4605871 -0.2898624 -0.1673521 0.0868369 5 Au -0.4561904 0.0000000 0.0000000 0.0000000 0.8850352 0.9211742 -0.0000000 0.3347042 0.0868369 6 Au 0.5497288 -0.5807678 0.7977602 -0.5807678 -0.1208840 -0.4605871 0.2898624 -0.1673521 0.0868369 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 2232/2232 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 211 Number of blocks in projector: 158 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 70 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 45 Use standard eigh solver. Tree of FC basis block matrices: - (211, 202), data: False |-- (45, 42), data: True |-- (70, 68), data: True |-- (96, 92), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.096 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.101 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 216/216 Permutation basis: 2232/2232 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 211 Number of blocks in projector: 158 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 70 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 45 Use standard eigh solver. Tree of FC basis block matrices: - (211, 202), data: False |-- (45, 42), data: True |-- (70, 68), data: True |-- (96, 92), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xz) -0.00000000 (xz) 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 23:19:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:19:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.115887773192252 0.000000000000000 0.000000000000000 b -3.057943886596126 5.296514178279131 0.000000000000000 c 0.000000000000000 0.000000000000000 5.175480880000000 Atomic positions (fractional): 1 S 0.33333333333333 0.66666666666667 0.70947968571277 32.065 2 S 0.66666666666667 0.33333333333333 0.29052031428723 32.065 3 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 4 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 5 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.231775546384505 0.000000000000000 0.000000000000000 b -6.115887773192252 10.593028356558262 0.000000000000000 c 0.000000000000000 0.000000000000000 15.526442640000001 Atomic positions (fractional): 1 S 0.16666666666667 0.33333333333333 0.23649322857092 32.065 > 1 2 S 0.66666666666667 0.33333333333333 0.23649322857092 32.065 > 1 3 S 0.16666666666667 0.83333333333333 0.23649322857092 32.065 > 1 4 S 0.66666666666667 0.83333333333333 0.23649322857092 32.065 > 1 5 S 0.16666666666667 0.33333333333333 0.56982656190426 32.065 > 1 6 S 0.66666666666667 0.33333333333333 0.56982656190426 32.065 > 1 7 S 0.16666666666667 0.83333333333333 0.56982656190426 32.065 > 1 8 S 0.66666666666667 0.83333333333333 0.56982656190426 32.065 > 1 9 S 0.16666666666667 0.33333333333333 0.90315989523759 32.065 > 1 10 S 0.66666666666667 0.33333333333333 0.90315989523759 32.065 > 1 11 S 0.16666666666667 0.83333333333333 0.90315989523759 32.065 > 1 12 S 0.66666666666667 0.83333333333333 0.90315989523759 32.065 > 1 13 S 0.33333333333333 0.16666666666667 0.09684010476241 32.065 > 13 14 S 0.83333333333333 0.16666666666667 0.09684010476241 32.065 > 13 15 S 0.33333333333333 0.66666666666667 0.09684010476241 32.065 > 13 16 S 0.83333333333333 0.66666666666667 0.09684010476241 32.065 > 13 17 S 0.33333333333333 0.16666666666667 0.43017343809574 32.065 > 13 18 S 0.83333333333333 0.16666666666667 0.43017343809574 32.065 > 13 19 S 0.33333333333333 0.66666666666667 0.43017343809574 32.065 > 13 20 S 0.83333333333333 0.66666666666667 0.43017343809574 32.065 > 13 21 S 0.33333333333333 0.16666666666667 0.76350677142908 32.065 > 13 22 S 0.83333333333333 0.16666666666667 0.76350677142908 32.065 > 13 23 S 0.33333333333333 0.66666666666667 0.76350677142908 32.065 > 13 24 S 0.83333333333333 0.66666666666667 0.76350677142908 32.065 > 13 25 Cs 0.00000000000000 0.00000000000000 0.16666666666667 132.905 > 25 26 Cs 0.50000000000000 0.00000000000000 0.16666666666667 132.905 > 25 27 Cs 0.00000000000000 0.50000000000000 0.16666666666667 132.905 > 25 28 Cs 0.50000000000000 0.50000000000000 0.16666666666667 132.905 > 25 29 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 25 30 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 25 31 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 25 32 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 25 33 Cs 0.00000000000000 0.00000000000000 0.83333333333333 132.905 > 25 34 Cs 0.50000000000000 0.00000000000000 0.83333333333333 132.905 > 25 35 Cs 0.00000000000000 0.50000000000000 0.83333333333333 132.905 > 25 36 Cs 0.50000000000000 0.50000000000000 0.83333333333333 132.905 > 25 37 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 37 38 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 37 39 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 37 40 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 37 41 Au 0.00000000000000 0.25000000000000 0.33333333333333 196.967 > 37 42 Au 0.50000000000000 0.25000000000000 0.33333333333333 196.967 > 37 43 Au 0.00000000000000 0.75000000000000 0.33333333333333 196.967 > 37 44 Au 0.50000000000000 0.75000000000000 0.33333333333333 196.967 > 37 45 Au 0.00000000000000 0.25000000000000 0.66666666666667 196.967 > 37 46 Au 0.50000000000000 0.25000000000000 0.66666666666667 196.967 > 37 47 Au 0.00000000000000 0.75000000000000 0.66666666666667 196.967 > 37 48 Au 0.50000000000000 0.75000000000000 0.66666666666667 196.967 > 37 49 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 49 50 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 49 51 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 49 52 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 49 53 Au 0.25000000000000 0.00000000000000 0.33333333333333 196.967 > 49 54 Au 0.75000000000000 0.00000000000000 0.33333333333333 196.967 > 49 55 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 49 56 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 49 57 Au 0.25000000000000 0.00000000000000 0.66666666666667 196.967 > 49 58 Au 0.75000000000000 0.00000000000000 0.66666666666667 196.967 > 49 59 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 49 60 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 49 61 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 61 62 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 61 63 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 61 64 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 61 65 Au 0.25000000000000 0.25000000000000 0.33333333333333 196.967 > 61 66 Au 0.75000000000000 0.25000000000000 0.33333333333333 196.967 > 61 67 Au 0.25000000000000 0.75000000000000 0.33333333333333 196.967 > 61 68 Au 0.75000000000000 0.75000000000000 0.33333333333333 196.967 > 61 69 Au 0.25000000000000 0.25000000000000 0.66666666666667 196.967 > 61 70 Au 0.75000000000000 0.25000000000000 0.66666666666667 196.967 > 61 71 Au 0.25000000000000 0.75000000000000 0.66666666666667 196.967 > 61 72 Au 0.75000000000000 0.75000000000000 0.66666666666667 196.967 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6948440 0.0000000 0.0000000 0.0000000 7.6948440 0.0000000 0.0000000 0.0000000 4.4256613 -------------------------- Born effective charges -------------------------- 1 S -1.0895606 0.0000000 0.0000000 0.0000000 -1.0895606 0.0000000 -0.0000000 -0.0000000 -0.8209017 2 S -1.0895606 0.0000000 0.0000000 0.0000000 -1.0895606 0.0000000 -0.0000000 -0.0000000 -0.8209017 3 Cs 1.5358540 -0.0000000 0.0000000 0.0000000 1.5358540 0.0000000 -0.0000000 -0.0000000 1.3812926 4 Au 0.5497288 0.5807678 -0.7977602 0.5807678 -0.1208840 -0.4605871 -0.2898624 -0.1673521 0.0868369 5 Au -0.4561904 0.0000000 0.0000000 0.0000000 0.8850352 0.9211742 -0.0000000 0.3347042 0.0868369 6 Au 0.5497288 -0.5807678 0.7977602 -0.5807678 -0.1208840 -0.4605871 0.2898624 -0.1673521 0.0868369 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000006 (yzy) 0.00000006 (yzy) 0.00000006 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 23:19:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:19:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.115887773192252 0.000000000000000 0.000000000000000 b -3.057943886596126 5.296514178279131 0.000000000000000 c 0.000000000000000 0.000000000000000 5.175480880000000 Atomic positions (fractional): 1 S 0.33333333333333 0.66666666666667 0.70947968571277 32.065 2 S 0.66666666666667 0.33333333333333 0.29052031428723 32.065 3 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 4 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 5 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.231775546384505 0.000000000000000 0.000000000000000 b -6.115887773192252 10.593028356558262 0.000000000000000 c 0.000000000000000 0.000000000000000 15.526442640000001 Atomic positions (fractional): 1 S 0.16666666666667 0.33333333333333 0.23649322857092 32.065 > 1 2 S 0.66666666666667 0.33333333333333 0.23649322857092 32.065 > 1 3 S 0.16666666666667 0.83333333333333 0.23649322857092 32.065 > 1 4 S 0.66666666666667 0.83333333333333 0.23649322857092 32.065 > 1 5 S 0.16666666666667 0.33333333333333 0.56982656190426 32.065 > 1 6 S 0.66666666666667 0.33333333333333 0.56982656190426 32.065 > 1 7 S 0.16666666666667 0.83333333333333 0.56982656190426 32.065 > 1 8 S 0.66666666666667 0.83333333333333 0.56982656190426 32.065 > 1 9 S 0.16666666666667 0.33333333333333 0.90315989523759 32.065 > 1 10 S 0.66666666666667 0.33333333333333 0.90315989523759 32.065 > 1 11 S 0.16666666666667 0.83333333333333 0.90315989523759 32.065 > 1 12 S 0.66666666666667 0.83333333333333 0.90315989523759 32.065 > 1 13 S 0.33333333333333 0.16666666666667 0.09684010476241 32.065 > 13 14 S 0.83333333333333 0.16666666666667 0.09684010476241 32.065 > 13 15 S 0.33333333333333 0.66666666666667 0.09684010476241 32.065 > 13 16 S 0.83333333333333 0.66666666666667 0.09684010476241 32.065 > 13 17 S 0.33333333333333 0.16666666666667 0.43017343809574 32.065 > 13 18 S 0.83333333333333 0.16666666666667 0.43017343809574 32.065 > 13 19 S 0.33333333333333 0.66666666666667 0.43017343809574 32.065 > 13 20 S 0.83333333333333 0.66666666666667 0.43017343809574 32.065 > 13 21 S 0.33333333333333 0.16666666666667 0.76350677142908 32.065 > 13 22 S 0.83333333333333 0.16666666666667 0.76350677142908 32.065 > 13 23 S 0.33333333333333 0.66666666666667 0.76350677142908 32.065 > 13 24 S 0.83333333333333 0.66666666666667 0.76350677142908 32.065 > 13 25 Cs 0.00000000000000 0.00000000000000 0.16666666666667 132.905 > 25 26 Cs 0.50000000000000 0.00000000000000 0.16666666666667 132.905 > 25 27 Cs 0.00000000000000 0.50000000000000 0.16666666666667 132.905 > 25 28 Cs 0.50000000000000 0.50000000000000 0.16666666666667 132.905 > 25 29 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 25 30 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 25 31 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 25 32 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 25 33 Cs 0.00000000000000 0.00000000000000 0.83333333333333 132.905 > 25 34 Cs 0.50000000000000 0.00000000000000 0.83333333333333 132.905 > 25 35 Cs 0.00000000000000 0.50000000000000 0.83333333333333 132.905 > 25 36 Cs 0.50000000000000 0.50000000000000 0.83333333333333 132.905 > 25 37 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 37 38 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 37 39 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 37 40 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 37 41 Au 0.00000000000000 0.25000000000000 0.33333333333333 196.967 > 37 42 Au 0.50000000000000 0.25000000000000 0.33333333333333 196.967 > 37 43 Au 0.00000000000000 0.75000000000000 0.33333333333333 196.967 > 37 44 Au 0.50000000000000 0.75000000000000 0.33333333333333 196.967 > 37 45 Au 0.00000000000000 0.25000000000000 0.66666666666667 196.967 > 37 46 Au 0.50000000000000 0.25000000000000 0.66666666666667 196.967 > 37 47 Au 0.00000000000000 0.75000000000000 0.66666666666667 196.967 > 37 48 Au 0.50000000000000 0.75000000000000 0.66666666666667 196.967 > 37 49 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 49 50 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 49 51 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 49 52 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 49 53 Au 0.25000000000000 0.00000000000000 0.33333333333333 196.967 > 49 54 Au 0.75000000000000 0.00000000000000 0.33333333333333 196.967 > 49 55 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 49 56 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 49 57 Au 0.25000000000000 0.00000000000000 0.66666666666667 196.967 > 49 58 Au 0.75000000000000 0.00000000000000 0.66666666666667 196.967 > 49 59 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 49 60 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 49 61 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 61 62 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 61 63 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 61 64 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 61 65 Au 0.25000000000000 0.25000000000000 0.33333333333333 196.967 > 61 66 Au 0.75000000000000 0.25000000000000 0.33333333333333 196.967 > 61 67 Au 0.25000000000000 0.75000000000000 0.33333333333333 196.967 > 61 68 Au 0.75000000000000 0.75000000000000 0.33333333333333 196.967 > 61 69 Au 0.25000000000000 0.25000000000000 0.66666666666667 196.967 > 61 70 Au 0.75000000000000 0.25000000000000 0.66666666666667 196.967 > 61 71 Au 0.25000000000000 0.75000000000000 0.66666666666667 196.967 > 61 72 Au 0.75000000000000 0.75000000000000 0.66666666666667 196.967 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.6948440 0.0000000 0.0000000 0.0000000 7.6948440 0.0000000 0.0000000 0.0000000 4.4256613 -------------------------- Born effective charges -------------------------- 1 S -1.0895606 0.0000000 0.0000000 0.0000000 -1.0895606 0.0000000 -0.0000000 -0.0000000 -0.8209017 2 S -1.0895606 0.0000000 0.0000000 0.0000000 -1.0895606 0.0000000 -0.0000000 -0.0000000 -0.8209017 3 Cs 1.5358540 -0.0000000 0.0000000 0.0000000 1.5358540 0.0000000 -0.0000000 -0.0000000 1.3812926 4 Au 0.5497288 0.5807678 -0.7977602 0.5807678 -0.1208840 -0.4605871 -0.2898624 -0.1673521 0.0868369 5 Au -0.4561904 0.0000000 0.0000000 0.0000000 0.8850352 0.9211742 -0.0000000 0.3347042 0.0868369 6 Au 0.5497288 -0.5807678 0.7977602 -0.5807678 -0.1208840 -0.4605871 0.2898624 -0.1673521 0.0868369 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000006 (yzy) 0.00000006 (yzy) 0.00000006 (yyz) Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) --------------------------- 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 ... [ 9 9 10 ] 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: 0.75, Number of G-points: 277, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/100) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.313 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 8.539 ( 0.000 0.000 0.000) 0.000 8.539 ( 0.000 0.000 0.000) 0.000 9.204 ( 0.000 0.000 0.000) 0.000 9.204 ( 0.000 0.000 0.000) 0.000 10.205 ( 0.000 0.000 0.000) 0.000 10.215 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/100) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.158 ( 6.970 4.024 9.156) 12.191 0.207 ( 8.640 4.988 5.673) 11.477 0.373 ( 15.165 8.755 -6.546) 18.694 1.305 ( -0.672 -0.388 -0.516) 0.932 1.407 ( -0.584 -0.337 -1.072) 1.267 1.493 ( -0.148 -0.086 0.007) 0.171 1.530 ( -0.107 -0.062 0.463) 0.479 1.555 ( -0.071 -0.041 0.120) 0.146 1.633 ( -1.676 -0.968 0.762) 2.080 2.354 ( -4.278 -2.470 -0.058) 4.941 2.366 ( -3.199 -1.847 0.027) 3.693 2.708 ( -3.732 -2.154 0.048) 4.309 8.563 ( 1.908 1.102 0.125) 2.207 8.570 ( 2.438 1.408 -0.075) 2.816 9.185 ( -1.492 -0.862 -0.171) 1.732 9.342 ( -1.735 -1.002 0.149) 2.009 10.212 ( 0.581 0.335 -0.267) 0.722 10.219 ( 0.322 0.186 0.224) 0.434 ======================= Grid point 2 (3/100) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 8.297 4.790 7.371) 12.088 0.420 ( 8.972 5.180 5.097) 11.546 0.727 ( 13.803 7.969 -4.556) 16.577 1.279 ( -1.440 -0.831 -0.652) 1.786 1.379 ( -1.861 -1.075 -1.910) 2.875 1.486 ( -0.436 -0.251 -0.033) 0.504 1.528 ( -0.078 -0.045 0.735) 0.741 1.560 ( 0.594 0.343 0.240) 0.727 1.574 ( -3.124 -1.803 0.826) 3.700 2.205 ( -7.747 -4.473 -0.253) 8.949 2.259 ( -5.400 -3.118 0.054) 6.235 2.591 ( -5.550 -3.204 -0.031) 6.408 8.627 ( 3.280 1.894 0.294) 3.799 8.651 ( 4.066 2.348 -0.060) 4.696 9.134 ( -2.659 -1.535 -0.366) 3.092 9.282 ( -3.138 -1.812 0.220) 3.630 10.226 ( 0.433 0.250 -0.873) 1.006 10.234 ( 0.981 0.567 0.791) 1.382 ======================= Grid point 3 (4/100) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 8.552 4.938 5.204) 11.163 0.638 ( 8.813 5.088 4.282) 11.041 1.021 ( 9.503 5.486 -1.051) 11.023 1.240 ( -1.637 -0.945 -1.190) 2.234 1.315 ( -3.312 -1.912 -2.205) 4.415 1.474 ( -0.508 -0.293 -0.101) 0.595 1.495 ( -2.601 -1.501 -0.353) 3.023 1.529 ( 0.229 0.132 0.577) 0.635 1.583 ( 1.230 0.710 0.227) 1.439 1.995 ( -9.244 -5.337 -0.368) 10.681 2.121 ( -5.546 -3.202 0.075) 6.405 2.459 ( -4.956 -2.861 -0.086) 5.723 8.715 ( 3.758 2.169 0.465) 4.364 8.757 ( 4.503 2.600 0.005) 5.200 9.061 ( -3.225 -1.862 -0.530) 3.762 9.196 ( -3.827 -2.209 0.179) 4.422 10.235 ( 0.335 0.194 -0.514) 0.644 10.259 ( 0.940 0.543 0.428) 1.167 ======================= Grid point 4 (5/100) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 4.669 2.695 2.269) 5.849 0.825 ( 5.558 3.209 2.373) 6.842 1.131 ( 0.269 0.155 1.068) 1.112 1.199 ( -1.774 -1.024 -1.383) 2.472 1.235 ( -2.568 -1.482 -1.335) 3.252 1.465 ( -0.213 -0.123 -0.057) 0.253 1.499 ( 1.357 0.783 -0.481) 1.639 1.569 ( 5.081 2.934 -0.902) 5.936 1.610 ( 0.779 0.450 0.091) 0.905 1.770 ( -9.055 -5.228 0.286) 10.459 2.016 ( -2.570 -1.484 0.042) 2.968 2.370 ( -2.032 -1.173 -0.038) 2.346 8.796 ( 2.427 1.401 0.373) 2.827 8.852 ( 2.741 1.583 0.020) 3.165 8.989 ( -2.220 -1.282 -0.399) 2.594 9.112 ( -2.508 -1.448 0.063) 2.897 10.241 ( 0.128 0.074 -0.181) 0.234 10.276 ( 0.383 0.221 0.144) 0.466 ======================= Grid point 10 (6/100) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.188 ( 2.944 5.100 0.000) 5.888 0.434 ( 6.124 10.607 0.000) 12.248 0.627 ( 8.144 14.106 0.000) 16.289 1.283 ( -0.961 -1.664 0.000) 1.922 1.405 ( -0.104 -0.181 0.000) 0.209 1.482 ( -0.607 -1.052 0.000) 1.215 1.527 ( -0.135 -0.233 0.000) 0.269 1.549 ( -0.147 -0.255 0.000) 0.295 1.599 ( -1.168 -2.024 0.000) 2.337 2.265 ( -3.401 -5.891 0.000) 6.802 2.281 ( -3.478 -6.023 0.000) 6.955 2.626 ( -3.103 -5.374 0.000) 6.205 8.608 ( 1.787 3.096 0.000) 3.575 8.624 ( 2.093 3.625 0.000) 4.186 9.151 ( -1.354 -2.345 0.000) 2.707 9.301 ( -1.648 -2.855 0.000) 3.297 10.225 ( 0.269 0.466 0.000) 0.538 10.226 ( 0.506 0.877 0.000) 1.012 ======================= Grid point 11 (7/100) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 10.271 1.407 3.922) 11.083 0.646 ( 4.671 11.031 2.695) 12.278 0.911 ( 8.819 8.209 -1.587) 12.152 1.239 ( -1.214 -2.616 -0.453) 2.919 1.382 ( -3.135 0.990 -1.583) 3.649 1.455 ( 0.355 -2.583 0.394) 2.637 1.523 ( 0.100 -0.274 0.609) 0.676 1.539 ( -1.558 -0.178 -0.191) 1.580 1.571 ( 0.289 0.053 0.200) 0.356 2.096 ( -7.917 -5.710 -0.336) 9.767 2.150 ( -3.154 -6.779 0.170) 7.479 2.498 ( -4.234 -5.473 -0.047) 6.920 8.687 ( 2.746 3.651 0.261) 4.576 8.715 ( 3.488 3.559 -0.047) 4.984 9.090 ( -2.372 -2.534 -0.266) 3.482 9.226 ( -2.804 -3.444 0.115) 4.443 10.235 ( 0.181 0.601 -0.480) 0.790 10.248 ( 0.889 0.682 0.431) 1.200 ======================= Grid point 12 (8/100) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 11.629 0.746 3.861) 12.276 0.809 ( 1.911 5.908 1.422) 6.370 1.058 ( 3.870 -3.183 0.741) 5.065 1.198 ( -0.462 -1.008 -0.530) 1.229 1.333 ( -4.380 2.450 -1.990) 5.399 1.468 ( 2.482 1.016 -0.599) 2.748 1.505 ( -2.259 1.601 -0.066) 2.770 1.536 ( 1.575 1.247 0.095) 2.011 1.596 ( 1.464 0.663 0.071) 1.609 1.884 ( -8.702 -5.050 -0.170) 10.062 2.034 ( -2.678 -4.363 0.133) 5.121 2.375 ( -2.529 -5.152 -0.061) 5.739 8.776 ( 2.585 3.551 0.442) 4.414 8.816 ( 3.567 2.827 -0.055) 4.552 9.018 ( -2.647 -2.186 -0.414) 3.458 9.135 ( -2.861 -3.521 0.098) 4.538 10.243 ( 0.015 0.540 -0.300) 0.618 10.269 ( 0.691 0.331 0.252) 0.806 ======================= Grid point 13 (9/100) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.617 -1.069 -0.000) 1.234 0.799 ( 2.712 -4.698 -0.000) 5.425 1.064 ( 3.208 -5.556 0.000) 6.416 1.215 ( -1.468 2.542 0.000) 2.935 1.274 ( -2.497 4.325 0.000) 4.994 1.492 ( -0.754 1.306 0.000) 1.508 1.499 ( -0.043 0.075 -0.000) 0.087 1.604 ( 0.429 -0.743 0.000) 0.858 1.649 ( -0.563 0.975 0.000) 1.126 1.712 ( -1.438 2.491 0.000) 2.876 1.982 ( 0.801 -1.387 -0.000) 1.601 2.321 ( 1.961 -3.397 -0.000) 3.922 8.830 ( -0.955 1.654 0.000) 1.910 8.873 ( -0.197 0.342 0.000) 0.394 8.972 ( 0.153 -0.264 0.000) 0.305 9.078 ( 0.923 -1.599 -0.000) 1.846 10.246 ( -0.234 0.405 0.000) 0.468 10.277 ( 0.068 -0.117 -0.000) 0.136 ======================= Grid point 21 (10/100) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 4.017 6.957 0.000) 8.033 0.833 ( 3.362 5.823 0.000) 6.723 0.992 ( -0.957 -1.658 0.000) 1.915 1.198 ( -0.179 -0.309 0.000) 0.357 1.404 ( 0.006 0.011 0.000) 0.013 1.434 ( 1.140 1.975 0.000) 2.281 1.528 ( 0.578 1.002 0.000) 1.157 1.548 ( 0.214 0.371 0.000) 0.429 1.577 ( 0.822 1.423 0.000) 1.644 1.948 ( -4.861 -8.420 0.000) 9.722 2.028 ( -2.241 -3.882 0.000) 4.483 2.368 ( -3.837 -6.645 0.000) 7.673 8.774 ( 2.578 4.466 0.000) 5.156 8.794 ( 2.243 3.886 0.000) 4.487 9.031 ( -1.721 -2.981 0.000) 3.442 9.142 ( -2.558 -4.430 0.000) 5.115 10.248 ( 0.313 0.542 0.000) 0.626 10.262 ( 0.358 0.620 0.000) 0.716 ======================= Grid point 22 (11/100) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 8.513 4.608 1.848) 9.855 0.818 ( -6.671 -3.630 -2.063) 7.870 0.931 ( 2.947 -7.557 1.259) 8.209 1.250 ( 1.844 4.794 0.512) 5.162 1.380 ( -3.520 2.074 -0.981) 4.202 1.469 ( 1.297 -1.053 0.090) 1.674 1.539 ( -1.257 1.696 -0.307) 2.133 1.576 ( 2.091 0.544 0.354) 2.189 1.646 ( 2.212 3.933 -0.151) 4.515 1.785 ( -4.439 -4.470 0.004) 6.300 1.983 ( -1.225 0.826 0.067) 1.479 2.243 ( -0.614 -7.308 -0.022) 7.334 8.859 ( 1.244 4.133 0.451) 4.339 8.872 ( 1.856 2.523 -0.334) 3.150 8.973 ( -1.306 -1.991 -0.135) 2.385 9.052 ( -1.616 -4.301 0.032) 4.595 10.256 ( -0.129 0.619 -0.086) 0.638 10.272 ( 0.329 -0.030 0.077) 0.339 ======================= Grid point 31 (12/100) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -2.472 -4.282 0.000) 4.944 0.741 ( 2.472 4.282 0.000) 4.944 0.801 ( 0.000 0.000 0.000) 0.000 1.313 ( -0.000 -0.000 0.000) 0.000 1.429 ( -1.285 -2.225 0.000) 2.569 1.429 ( 1.285 2.225 0.000) 2.569 1.573 ( -0.443 -0.767 0.000) 0.886 1.573 ( 0.443 0.767 0.000) 0.886 1.687 ( -0.000 -0.000 0.000) 0.000 1.722 ( -0.000 -0.000 0.000) 0.000 2.082 ( -3.691 -6.394 0.000) 7.383 2.082 ( 3.691 6.394 0.000) 7.383 8.902 ( 0.000 0.000 0.000) 0.000 8.944 ( -0.087 -0.150 0.000) 0.173 8.944 ( 0.087 0.150 0.000) 0.173 8.969 ( 0.000 0.000 0.000) 0.000 10.267 ( -0.202 -0.349 0.000) 0.403 10.267 ( 0.202 0.349 0.000) 0.403 ======================= Grid point 91 (13/100) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( 0.000 -0.000 9.831) 9.831 0.194 ( 0.000 -0.000 9.831) 9.831 0.238 ( 0.000 0.000 12.069) 12.069 1.405 ( 0.000 0.000 -0.865) 0.865 1.405 ( 0.000 -0.000 -0.865) 0.865 1.494 ( 0.000 0.000 -0.051) 0.051 1.554 ( 0.000 0.000 -0.225) 0.225 1.554 ( 0.000 -0.000 -0.225) 0.225 1.639 ( 0.000 0.000 0.127) 0.127 2.408 ( 0.000 0.000 0.194) 0.194 2.408 ( 0.000 -0.000 0.194) 0.194 2.782 ( 0.000 0.000 0.019) 0.019 8.532 ( -0.000 0.000 -0.711) 0.711 8.532 ( -0.000 -0.000 -0.711) 0.711 9.208 ( 0.000 0.000 0.449) 0.449 9.208 ( 0.000 -0.000 0.449) 0.449 10.217 ( 0.000 0.000 0.157) 0.157 10.321 ( 0.000 -0.000 0.124) 0.124 ======================= Grid point 92 (14/100) ======================= q-point: ( 0.11 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.152 ( 12.421 7.171 -6.791) 15.869 0.339 ( 6.032 3.483 9.167) 11.513 0.433 ( 9.719 5.611 8.604) 14.141 1.365 ( -2.519 -1.455 4.638) 5.475 1.379 ( -1.345 -0.777 -1.837) 2.406 1.493 ( -0.148 -0.085 -0.049) 0.178 1.538 ( -0.211 -0.122 0.364) 0.438 1.554 ( 0.021 0.012 -0.132) 0.135 1.613 ( -1.174 -0.678 -2.246) 2.623 2.355 ( -4.329 -2.500 0.216) 5.004 2.369 ( -3.167 -1.828 0.214) 3.663 2.715 ( -4.243 -2.450 0.482) 4.923 8.558 ( 2.017 1.165 -0.584) 2.401 8.564 ( 2.438 1.408 -0.626) 2.884 9.187 ( -1.597 -0.922 0.336) 1.875 9.290 ( 1.305 0.754 -3.382) 3.702 10.213 ( -0.177 -0.102 0.156) 0.257 10.263 ( -1.182 -0.682 2.845) 3.155 ======================= Grid point 93 (15/100) ======================= q-point: ( 0.22 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 11.190 6.461 -3.209) 13.314 0.491 ( 6.606 3.814 7.545) 10.729 0.697 ( 12.019 6.939 2.394) 14.083 1.309 ( -2.232 -1.289 3.413) 4.277 1.336 ( -2.217 -1.280 -2.422) 3.524 1.485 ( -0.462 -0.267 -0.053) 0.536 1.533 ( -0.537 -0.310 -0.097) 0.627 1.561 ( 0.614 0.354 -0.083) 0.713 1.569 ( -2.395 -1.382 -1.326) 3.067 2.203 ( -7.986 -4.611 0.081) 9.221 2.263 ( -5.352 -3.090 0.281) 6.186 2.591 ( -5.717 -3.301 0.043) 6.602 8.625 ( 3.420 1.975 -0.443) 3.974 8.644 ( 4.048 2.337 -0.634) 4.717 9.133 ( -2.760 -1.593 0.278) 3.199 9.268 ( -2.396 -1.383 -1.363) 3.084 10.216 ( 0.412 0.238 -0.177) 0.508 10.259 ( 0.389 0.225 1.573) 1.636 ======================= Grid point 94 (16/100) ======================= q-point: ( 0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 6.271 3.621 4.831) 8.705 0.689 ( 8.824 5.094 0.737) 10.215 0.987 ( 10.662 6.156 -1.941) 12.464 1.254 ( -2.235 -1.291 2.505) 3.597 1.272 ( -2.889 -1.668 -2.083) 3.933 1.473 ( -0.487 -0.281 -0.015) 0.562 1.474 ( -3.311 -1.912 -1.566) 4.132 1.541 ( -0.182 -0.105 0.476) 0.520 1.583 ( 1.134 0.655 -0.173) 1.321 1.988 ( -9.328 -5.386 -0.340) 10.777 2.126 ( -5.513 -3.183 0.370) 6.376 2.457 ( -4.962 -2.865 -0.102) 5.731 8.716 ( 3.835 2.214 -0.321) 4.440 8.750 ( 4.490 2.592 -0.707) 5.233 9.059 ( -3.246 -1.874 0.270) 3.758 9.192 ( -3.621 -2.091 -0.469) 4.207 10.228 ( 0.537 0.310 -0.208) 0.654 10.271 ( 0.523 0.302 0.802) 1.003 ======================= Grid point 95 (17/100) ======================= q-point: ( 0.44 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 1.047 0.604 0.674) 1.384 0.844 ( 2.393 1.382 -0.399) 2.792 1.125 ( 0.648 0.374 -1.363) 1.555 1.207 ( -1.461 -0.844 2.005) 2.620 1.221 ( -0.437 -0.252 0.082) 0.511 1.465 ( -0.119 -0.069 0.095) 0.167 1.477 ( 3.380 1.952 -1.636) 4.233 1.558 ( 3.292 1.901 -0.273) 3.812 1.608 ( 0.625 0.361 -0.366) 0.809 1.771 ( -8.328 -4.808 -0.176) 9.618 2.021 ( -2.605 -1.504 0.412) 3.035 2.369 ( -1.965 -1.135 -0.051) 2.270 8.794 ( 1.986 1.147 -0.516) 2.351 8.845 ( 2.705 1.562 -0.760) 3.214 8.991 ( -1.730 -0.999 0.557) 2.074 9.110 ( -2.520 -1.455 -0.190) 2.916 10.240 ( 0.398 0.230 0.032) 0.461 10.280 ( 0.096 0.055 0.261) 0.284 ======================= Grid point 96 (18/100) ======================= q-point: (-0.44 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -6.956 -4.016 -2.646) 8.457 0.761 ( -7.753 -4.476 -3.962) 9.790 1.096 ( -2.241 -1.294 -2.337) 3.487 1.242 ( 3.402 1.964 2.753) 4.797 1.268 ( 3.543 2.045 1.948) 4.531 1.467 ( 0.289 0.167 0.226) 0.403 1.498 ( -0.606 -0.350 -0.415) 0.813 1.589 ( -5.439 -3.140 1.108) 6.377 1.604 ( -0.905 -0.523 -0.555) 1.183 1.759 ( 9.972 5.757 -0.888) 11.549 2.019 ( 2.511 1.450 0.371) 2.924 2.370 ( 2.080 1.201 0.020) 2.402 8.782 ( -2.674 -1.544 -0.973) 3.238 8.846 ( -2.657 -1.534 -0.578) 3.122 9.004 ( 2.485 1.435 1.044) 3.053 9.107 ( 2.258 1.304 -0.476) 2.650 10.246 ( 0.118 0.068 0.316) 0.344 10.275 ( -0.511 -0.295 0.031) 0.590 ======================= Grid point 97 (19/100) ======================= q-point: (-0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -9.712 -5.607 -3.478) 11.741 0.543 ( -9.502 -5.486 -4.935) 12.031 1.013 ( -5.495 -3.172 -1.888) 6.620 1.294 ( 0.979 0.565 3.939) 4.098 1.354 ( 3.113 1.797 1.729) 3.989 1.477 ( 0.448 0.259 0.218) 0.561 1.483 ( 0.182 0.105 -1.254) 1.271 1.528 ( -0.117 -0.068 0.350) 0.375 1.575 ( -1.267 -0.731 -0.632) 1.593 2.000 ( 9.597 5.541 0.126) 11.083 2.124 ( 5.526 3.191 0.317) 6.389 2.460 ( 4.979 2.875 0.072) 5.750 8.699 ( -3.694 -2.132 -1.020) 4.385 8.752 ( -4.420 -2.552 -0.402) 5.120 9.077 ( 3.137 1.811 1.041) 3.769 9.184 ( 3.504 2.023 -1.000) 4.168 10.243 ( -0.535 -0.309 0.038) 0.620 10.260 ( -0.496 -0.287 0.671) 0.882 ======================= Grid point 98 (20/100) ======================= q-point: (-0.22 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( -8.984 -5.187 -3.106) 10.829 0.317 ( -8.880 -5.127 -4.080) 11.035 0.816 ( -10.371 -5.988 3.768) 12.554 1.331 ( 2.013 1.162 4.212) 4.810 1.408 ( 1.320 0.762 1.126) 1.895 1.487 ( 0.320 0.184 0.004) 0.369 1.494 ( 0.621 0.359 -2.925) 3.011 1.552 ( -0.494 -0.285 -0.529) 0.777 1.553 ( 1.625 0.938 -0.867) 2.067 2.212 ( 7.629 4.404 0.407) 8.818 2.261 ( 5.390 3.112 0.269) 6.230 2.593 ( 5.583 3.223 0.171) 6.449 8.615 ( -3.157 -1.823 -0.962) 3.770 8.648 ( -3.996 -2.307 -0.312) 4.624 9.147 ( 2.482 1.433 0.874) 2.997 9.259 ( 2.449 1.414 -1.867) 3.389 10.224 ( -0.783 -0.452 -0.223) 0.931 10.254 ( -0.068 -0.039 1.704) 1.706 ======================= Grid point 99 (21/100) ======================= q-point: (-0.11 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.083 ( -0.172 -0.099 6.214) 6.218 0.146 ( -3.428 -1.979 3.655) 5.388 0.532 ( -12.729 -7.349 8.230) 16.846 1.371 ( 1.206 0.696 3.541) 3.805 1.419 ( -0.250 -0.144 0.181) 0.341 1.492 ( 0.159 0.092 -0.061) 0.194 1.522 ( 1.690 0.976 -0.075) 1.953 1.550 ( 0.189 0.109 -0.337) 0.401 1.594 ( 1.863 1.075 -2.358) 3.191 2.357 ( 4.167 2.406 0.273) 4.820 2.368 ( 3.195 1.844 0.219) 3.695 2.715 ( 4.227 2.440 0.521) 4.909 8.553 ( -1.794 -1.036 -0.843) 2.236 8.567 ( -2.519 -1.454 -0.394) 2.935 9.193 ( 1.322 0.763 0.643) 1.656 9.284 ( -1.103 -0.637 -3.678) 3.892 10.214 ( 0.024 0.014 0.135) 0.138 10.263 ( 1.262 0.728 2.873) 3.221 ======================= Grid point 101 (22/100) ======================= q-point: ( 0.11 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 10.123 -1.375 7.263) 12.535 0.344 ( 12.054 9.628 -6.382) 16.695 0.702 ( 2.546 13.218 5.258) 14.452 1.328 ( -2.249 -2.188 4.081) 5.148 1.389 ( -2.572 1.173 -1.567) 3.232 1.482 ( -0.199 -1.298 -0.038) 1.314 1.528 ( 1.063 -0.891 -0.001) 1.386 1.547 ( 0.003 -0.379 -0.350) 0.516 1.577 ( -0.085 -1.711 -1.911) 2.566 2.268 ( -3.846 -5.679 0.247) 6.863 2.284 ( -3.205 -6.111 0.285) 6.907 2.627 ( -3.220 -5.510 0.176) 6.384 8.600 ( 2.126 2.890 -0.772) 3.670 8.620 ( 1.926 3.697 -0.392) 4.187 9.156 ( -1.747 -2.080 0.524) 2.767 9.278 ( -0.763 -2.023 -1.990) 2.939 10.216 ( 0.071 0.586 -0.120) 0.602 10.255 ( 0.159 -0.000 1.896) 1.903 ======================= Grid point 102 (23/100) ======================= q-point: ( 0.22 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 11.158 -1.231 6.016) 12.736 0.643 ( 9.213 8.787 -2.599) 12.994 0.894 ( 5.707 8.129 -0.180) 9.934 1.264 ( -1.950 -2.212 2.775) 4.049 1.348 ( -3.662 1.693 -1.677) 4.369 1.457 ( -0.321 -2.404 -0.197) 2.433 1.528 ( -1.209 0.131 -0.377) 1.273 1.536 ( -0.165 -0.651 0.051) 0.673 1.569 ( 0.784 0.022 -0.338) 0.854 2.092 ( -8.190 -5.746 -0.070) 10.005 2.155 ( -3.204 -6.699 0.365) 7.434 2.497 ( -4.340 -5.522 -0.082) 7.024 8.684 ( 3.133 3.491 -0.542) 4.722 8.709 ( 3.353 3.629 -0.532) 4.970 9.092 ( -2.684 -2.353 0.371) 3.588 9.219 ( -2.396 -3.259 -0.788) 4.121 10.227 ( 0.232 0.796 -0.260) 0.869 10.264 ( 0.545 0.250 1.087) 1.241 ======================= Grid point 103 (24/100) ======================= q-point: ( 0.33 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 10.568 -0.342 4.258) 11.399 0.809 ( 0.941 1.936 -1.405) 2.570 1.046 ( 6.181 -0.909 -1.690) 6.472 1.218 ( -1.022 -1.144 2.333) 2.792 1.297 ( -4.552 2.707 -1.609) 5.535 1.450 ( 1.475 1.452 -1.138) 2.362 1.503 ( -1.872 1.899 -0.004) 2.667 1.542 ( 0.903 1.119 0.331) 1.475 1.594 ( 1.349 0.432 -0.267) 1.442 1.879 ( -8.544 -4.838 -0.342) 9.824 2.039 ( -2.698 -4.458 0.326) 5.221 2.373 ( -2.477 -5.200 -0.170) 5.763 8.776 ( 2.631 3.473 -0.370) 4.373 8.809 ( 3.526 2.827 -0.645) 4.565 9.017 ( -2.663 -2.059 0.321) 3.381 9.133 ( -2.744 -3.485 -0.272) 4.444 10.239 ( 0.201 0.706 -0.113) 0.743 10.276 ( 0.406 0.085 0.470) 0.627 ======================= Grid point 104 (25/100) ======================= q-point: ( 0.44 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -5.483 -6.032 -2.419) 8.502 0.813 ( 4.106 -0.348 0.735) 4.186 1.055 ( 0.675 -6.634 -0.852) 6.723 1.213 ( -1.980 1.093 0.128) 2.265 1.292 ( 1.518 5.975 1.465) 6.337 1.485 ( 0.308 0.650 -0.795) 1.072 1.498 ( -0.721 0.652 -0.076) 0.975 1.602 ( 0.199 -0.704 -0.227) 0.766 1.648 ( 2.439 3.035 -0.139) 3.896 1.707 ( -3.634 1.108 -0.411) 3.822 1.984 ( 0.771 -1.601 0.265) 1.797 2.320 ( 2.074 -3.458 -0.115) 4.034 8.821 ( -1.588 1.314 -0.781) 2.204 8.868 ( -0.153 0.633 -0.523) 0.835 8.980 ( 0.797 -0.120 0.707) 1.073 9.076 ( 0.775 -1.681 -0.253) 1.868 10.248 ( 0.026 0.512 0.151) 0.535 10.278 ( -0.131 -0.235 0.090) 0.284 ======================= Grid point 106 (26/100) ======================= q-point: (-0.44 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( -7.230 -7.466 -1.868) 10.560 0.760 ( -10.092 2.125 -3.439) 10.872 1.022 ( 1.021 -4.359 -2.781) 5.270 1.230 ( 3.545 -0.591 2.418) 4.331 1.372 ( 0.225 4.082 1.963) 4.535 1.473 ( -1.597 -1.771 -0.087) 2.387 1.501 ( -0.448 2.251 -0.417) 2.332 1.543 ( -2.292 -1.168 0.633) 2.650 1.592 ( -1.809 -0.795 -0.348) 2.006 1.884 ( 9.260 5.457 -0.206) 10.751 2.035 ( 5.183 -0.104 0.168) 5.187 2.375 ( 5.818 -0.469 -0.060) 5.837 8.761 ( -4.413 -0.363 -0.964) 4.532 8.812 ( -4.308 -1.475 -0.359) 4.568 9.031 ( 3.367 0.916 0.892) 3.602 9.128 ( 4.222 0.705 -0.628) 4.326 10.249 ( -0.359 0.099 0.206) 0.425 10.267 ( -0.555 -0.265 0.218) 0.652 ======================= Grid point 107 (27/100) ======================= q-point: (-0.33 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( -6.857 -1.018 1.657) 7.127 0.561 ( -13.980 3.353 -5.318) 15.329 0.933 ( -7.163 -3.585 0.097) 8.011 1.281 ( 2.884 -0.909 3.525) 4.644 1.404 ( 0.358 0.877 0.541) 1.091 1.443 ( 1.640 -1.387 -0.692) 2.257 1.512 ( -0.081 1.118 -0.438) 1.204 1.541 ( 0.422 0.901 0.036) 0.996 1.561 ( -0.546 -0.393 -0.772) 1.024 2.104 ( 8.936 3.994 0.364) 9.795 2.150 ( 7.587 -0.846 0.176) 7.636 2.499 ( 6.936 0.843 0.019) 6.987 8.674 ( -4.497 -0.266 -0.926) 4.599 8.711 ( -4.831 -1.211 -0.332) 4.991 9.101 ( 3.386 0.353 0.774) 3.491 9.214 ( 3.922 0.841 -1.089) 4.156 10.235 ( -0.886 -0.439 -0.258) 1.022 10.259 ( -0.385 0.151 1.146) 1.218 ======================= Grid point 112 (28/100) ======================= q-point: ( 0.22 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 7.652 3.602 3.228) 9.053 0.807 ( 5.101 5.955 -2.561) 8.249 0.966 ( -0.267 -1.153 -2.429) 2.702 1.223 ( -1.227 -1.698 2.299) 3.110 1.392 ( -2.436 1.654 -1.064) 3.131 1.443 ( 1.141 1.811 0.758) 2.271 1.524 ( 0.452 0.480 -0.295) 0.722 1.552 ( 0.783 0.501 0.381) 1.004 1.574 ( 0.897 1.769 -0.309) 2.008 1.950 ( -5.344 -8.229 0.117) 9.813 2.028 ( -1.965 -4.246 -0.039) 4.679 2.366 ( -3.963 -6.689 -0.221) 7.778 8.766 ( 3.077 4.117 -0.790) 5.200 8.791 ( 2.094 4.167 -0.242) 4.670 9.036 ( -2.135 -2.839 0.474) 3.584 9.137 ( -2.316 -4.347 -0.478) 4.949 10.246 ( 0.087 0.874 -0.162) 0.893 10.268 ( 0.442 0.146 0.581) 0.745 ======================= Grid point 113 (29/100) ======================= q-point: ( 0.33 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 9.580 2.341 2.680) 10.220 0.775 ( -6.889 -2.598 -2.153) 7.671 0.952 ( 1.892 -7.523 0.959) 7.816 1.256 ( 2.146 4.020 0.170) 4.560 1.356 ( -3.279 2.896 -1.540) 4.638 1.466 ( 0.648 -1.066 -0.419) 1.316 1.533 ( -0.811 1.972 -0.312) 2.155 1.582 ( 1.521 0.134 0.263) 1.550 1.644 ( 2.050 4.376 0.006) 4.832 1.784 ( -4.495 -4.324 -0.081) 6.238 1.982 ( -1.140 0.443 -0.169) 1.234 2.239 ( -0.567 -7.396 -0.362) 7.427 8.856 ( 1.329 3.750 -0.724) 4.044 8.867 ( 1.729 2.985 -0.056) 3.449 8.974 ( -1.293 -1.999 0.217) 2.390 9.050 ( -1.562 -4.310 -0.200) 4.588 10.255 ( -0.022 0.736 -0.009) 0.737 10.274 ( 0.198 -0.200 0.193) 0.341 ======================= Grid point 114 (30/100) ======================= q-point: (-0.56 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -8.076 -1.757 -0.305) 8.271 0.852 ( 4.412 3.473 1.474) 5.805 0.903 ( 3.466 -6.991 -1.613) 7.967 1.239 ( -4.379 1.297 -0.486) 4.593 1.394 ( 0.933 2.402 0.488) 2.622 1.461 ( 0.783 -1.552 -0.815) 1.920 1.543 ( -0.699 2.510 0.054) 2.606 1.571 ( -1.893 -1.911 -0.180) 2.696 1.650 ( -4.278 -0.183 0.254) 4.290 1.783 ( 6.125 1.958 -0.134) 6.432 1.979 ( -0.020 1.299 -0.269) 1.327 2.240 ( 6.746 -3.233 -0.328) 7.488 8.845 ( -4.199 0.964 -0.835) 4.388 8.874 ( -3.453 -0.022 -0.036) 3.453 8.979 ( 2.714 -0.153 0.417) 2.750 9.048 ( 4.417 -0.723 -0.326) 4.487 10.258 ( -0.374 0.293 0.099) 0.485 10.272 ( -0.146 -0.196 0.097) 0.263 ======================= Grid point 122 (31/100) ======================= q-point: ( 0.33 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -2.225 -4.450 0.194) 4.979 0.743 ( 2.225 4.450 0.194) 4.979 0.818 ( 0.000 -0.000 1.684) 1.684 1.313 ( -0.000 -0.000 -0.060) 0.060 1.417 ( -1.200 -2.400 -1.271) 2.969 1.417 ( 1.200 2.400 -1.271) 2.969 1.574 ( -0.383 -0.765 0.118) 0.864 1.574 ( 0.383 0.765 0.118) 0.864 1.688 ( -0.000 -0.000 0.094) 0.094 1.723 ( -0.000 -0.000 0.104) 0.104 2.077 ( -3.309 -6.618 -0.507) 7.417 2.077 ( 3.309 6.618 -0.507) 7.417 8.901 ( 0.000 -0.000 -0.165) 0.165 8.942 ( -0.078 -0.156 -0.183) 0.253 8.942 ( 0.078 0.156 -0.183) 0.253 8.967 ( 0.000 0.000 -0.147) 0.147 10.268 ( -0.187 -0.373 0.058) 0.421 10.268 ( 0.187 0.373 0.058) 0.421 ======================= Grid point 182 (32/100) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 0.000 0.000 8.920) 8.920 0.376 ( 0.000 -0.000 8.920) 8.920 0.461 ( 0.000 -0.000 10.843) 10.843 1.380 ( 0.000 0.000 -1.722) 1.722 1.380 ( 0.000 -0.000 -1.722) 1.722 1.493 ( 0.000 0.000 -0.083) 0.083 1.548 ( 0.000 0.000 -0.349) 0.349 1.548 ( 0.000 -0.000 -0.349) 0.349 1.642 ( 0.000 0.000 0.198) 0.198 2.413 ( 0.000 0.000 0.247) 0.247 2.413 ( 0.000 -0.000 0.247) 0.247 2.784 ( 0.000 0.000 0.198) 0.198 8.515 ( 0.000 -0.000 -0.967) 0.967 8.515 ( 0.000 -0.000 -0.967) 0.967 9.219 ( 0.000 0.000 0.584) 0.584 9.219 ( 0.000 0.000 0.584) 0.584 10.218 ( 0.000 0.000 -0.142) 0.142 10.327 ( 0.000 -0.000 0.514) 0.514 ======================= Grid point 183 (33/100) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.152 ( -3.678 -2.124 7.337) 8.477 0.504 ( 5.017 2.897 7.768) 9.691 0.597 ( 6.863 3.962 7.919) 11.204 1.338 ( -1.859 -1.073 -2.330) 3.168 1.427 ( 0.928 0.536 1.173) 1.589 1.491 ( -0.149 -0.086 -0.083) 0.191 1.542 ( -0.403 -0.232 -0.324) 0.567 1.550 ( 0.069 0.040 -0.313) 0.323 1.577 ( -3.418 -1.974 -0.480) 3.976 2.361 ( -4.276 -2.469 0.371) 4.952 2.373 ( -3.136 -1.810 0.238) 3.628 2.724 ( -4.425 -2.555 0.450) 5.129 8.543 ( 2.118 1.223 -0.847) 2.588 8.546 ( 2.531 1.461 -1.055) 3.107 9.196 ( -1.621 -0.936 0.543) 1.949 9.247 ( 1.020 0.589 -1.161) 1.653 10.214 ( -0.182 -0.105 -0.063) 0.219 10.305 ( -1.086 -0.627 1.612) 2.042 ======================= Grid point 184 (34/100) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 13.522 7.807 -4.505) 16.251 0.622 ( 4.699 2.713 5.630) 7.819 0.771 ( 7.477 4.317 3.960) 9.498 1.290 ( -2.086 -1.204 -2.221) 3.277 1.392 ( -3.009 -1.737 4.640) 5.797 1.484 ( -0.437 -0.252 -0.069) 0.510 1.511 ( -2.085 -1.204 -2.545) 3.504 1.546 ( 0.029 0.017 -0.375) 0.376 1.557 ( 0.573 0.331 -0.331) 0.740 2.208 ( -8.199 -4.733 0.386) 9.475 2.269 ( -5.274 -3.045 0.307) 6.098 2.593 ( -5.941 -3.430 0.239) 6.864 8.613 ( 3.511 2.027 -0.743) 4.122 8.627 ( 4.011 2.316 -1.004) 4.739 9.143 ( -2.731 -1.577 0.605) 3.211 9.240 ( -1.598 -0.923 -1.399) 2.315 10.215 ( 0.267 0.154 -0.065) 0.315 10.290 ( -0.232 -0.134 1.514) 1.537 ======================= Grid point 185 (35/100) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 11.054 6.382 -2.436) 12.994 0.724 ( 3.279 1.893 2.214) 4.386 0.955 ( 7.322 4.227 -1.539) 8.594 1.243 ( -1.503 -0.868 -0.752) 1.891 1.325 ( -2.067 -1.193 4.394) 5.001 1.441 ( -3.416 -1.972 -1.647) 4.274 1.473 ( -0.399 -0.230 0.026) 0.461 1.546 ( -0.078 -0.045 0.046) 0.101 1.577 ( 0.984 0.568 -0.489) 1.237 1.983 ( -9.752 -5.630 -0.101) 11.261 2.134 ( -5.430 -3.135 0.421) 6.284 2.456 ( -4.999 -2.886 0.058) 5.773 8.705 ( 3.840 2.217 -0.703) 4.490 8.732 ( 4.443 2.565 -1.032) 5.233 9.069 ( -3.142 -1.814 0.741) 3.704 9.179 ( -3.189 -1.841 -0.876) 3.785 10.226 ( 0.596 0.344 -0.106) 0.696 10.288 ( -0.006 -0.004 0.882) 0.882 ======================= Grid point 186 (36/100) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -2.008 -1.160 -1.560) 2.795 0.813 ( -0.442 -0.255 -2.702) 2.750 1.099 ( 3.737 2.158 -1.084) 4.449 1.239 ( 1.531 0.884 1.644) 2.414 1.255 ( -3.646 -2.105 2.531) 4.912 1.444 ( 4.394 2.537 -1.490) 5.288 1.468 ( 0.017 0.010 0.206) 0.207 1.556 ( 2.169 1.252 0.026) 2.505 1.597 ( 0.432 0.250 -0.748) 0.899 1.766 ( -7.824 -4.517 -0.309) 9.039 2.030 ( -2.572 -1.485 0.522) 3.015 2.369 ( -1.911 -1.103 0.051) 2.207 8.780 ( 1.681 0.971 -0.840) 2.115 8.827 ( 2.822 1.629 -0.939) 3.391 9.007 ( -1.377 -0.795 0.985) 1.870 9.103 ( -2.548 -1.471 -0.667) 3.017 10.241 ( 0.576 0.333 -0.006) 0.665 10.286 ( -0.218 -0.126 0.371) 0.448 ======================= Grid point 187 (37/100) ======================= q-point: (-0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -7.284 -4.206 -2.291) 8.718 0.683 ( -8.479 -4.896 -3.829) 10.513 1.048 ( -4.861 -2.806 -2.414) 6.110 1.298 ( 4.472 2.582 2.843) 5.895 1.306 ( 3.379 1.951 1.890) 4.336 1.473 ( 0.361 0.208 0.371) 0.558 1.485 ( -0.457 -0.264 -0.868) 1.015 1.589 ( -1.007 -0.581 -0.951) 1.502 1.609 ( -4.996 -2.885 0.834) 5.829 1.739 ( 10.740 6.201 -1.035) 12.444 2.029 ( 2.487 1.436 0.561) 2.926 2.371 ( 2.123 1.226 0.099) 2.453 8.763 ( -2.718 -1.569 -0.884) 3.261 8.834 ( -2.371 -1.369 -0.482) 2.780 9.025 ( 2.493 1.439 1.016) 3.053 9.092 ( 1.823 1.052 -1.104) 2.377 10.250 ( 0.051 0.030 -0.041) 0.072 10.279 ( -0.266 -0.153 0.410) 0.512 ======================= Grid point 188 (38/100) ======================= q-point: (-0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( -8.715 -5.032 -0.522) 10.077 0.468 ( -8.428 -4.866 -2.386) 10.020 0.951 ( -3.297 -1.903 -4.389) 5.810 1.376 ( 1.802 1.040 4.227) 4.711 1.381 ( 2.553 1.474 1.000) 3.113 1.460 ( -1.417 -0.818 -1.012) 1.924 1.482 ( 0.284 0.164 0.275) 0.428 1.536 ( -0.835 -0.482 0.452) 1.064 1.559 ( -1.203 -0.694 -0.922) 1.667 2.000 ( 10.232 5.907 -0.158) 11.816 2.132 ( 5.482 3.165 0.530) 6.352 2.463 ( 5.065 2.924 0.194) 5.852 8.680 ( -3.738 -2.158 -0.932) 4.416 8.745 ( -4.376 -2.527 -0.337) 5.064 9.097 ( 3.076 1.776 0.936) 3.673 9.159 ( 3.071 1.773 -1.518) 3.857 10.239 ( -0.789 -0.456 -0.319) 0.966 10.279 ( 0.225 0.130 1.095) 1.126 ======================= Grid point 189 (39/100) ======================= q-point: (-0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( -4.666 -2.694 4.240) 6.856 0.307 ( -4.047 -2.337 3.422) 5.793 0.853 ( -5.502 -3.177 -0.157) 6.356 1.414 ( -0.116 -0.067 1.893) 1.898 1.421 ( 0.643 0.371 0.134) 0.754 1.439 ( 2.159 1.247 -0.070) 2.494 1.486 ( 0.138 0.080 -0.081) 0.179 1.541 ( -0.273 -0.158 -0.597) 0.676 1.541 ( 0.621 0.358 -0.419) 0.830 2.219 ( 7.681 4.435 0.328) 8.875 2.269 ( 5.324 3.074 0.445) 6.164 2.598 ( 5.754 3.322 0.401) 6.656 8.594 ( -3.147 -1.817 -1.036) 3.778 8.640 ( -4.074 -2.352 -0.482) 4.729 9.164 ( 2.346 1.355 0.854) 2.841 9.221 ( 1.809 1.044 -1.859) 2.796 10.221 ( -0.585 -0.338 -0.182) 0.700 10.287 ( 0.461 0.266 1.609) 1.695 ======================= Grid point 190 (40/100) ======================= q-point: (-0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 4.081 2.356 9.118) 10.264 0.301 ( 3.213 1.855 9.947) 10.617 0.672 ( -9.275 -5.355 5.990) 12.271 1.381 ( -1.328 -0.767 -1.940) 2.473 1.413 ( -1.054 -0.609 -0.871) 1.497 1.491 ( 0.182 0.105 -0.088) 0.227 1.542 ( 2.044 1.180 1.363) 2.726 1.543 ( 0.289 0.167 -0.398) 0.519 1.565 ( 3.696 2.134 -0.242) 4.274 2.363 ( 4.057 2.343 0.292) 4.694 2.374 ( 3.131 1.808 0.332) 3.630 2.725 ( 4.333 2.502 0.523) 5.031 8.534 ( -1.719 -0.992 -1.050) 2.245 8.555 ( -2.803 -1.618 -0.806) 3.335 9.207 ( 1.163 0.672 0.715) 1.522 9.236 ( -0.604 -0.349 -1.371) 1.538 10.215 ( 0.075 0.043 -0.077) 0.116 10.305 ( 1.113 0.643 1.608) 2.059 ======================= Grid point 192 (41/100) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 7.530 9.116 -1.898) 11.975 0.436 ( 11.033 -3.791 8.321) 14.330 0.784 ( 1.200 8.246 2.726) 8.767 1.348 ( -3.647 1.551 -2.140) 4.504 1.415 ( -1.580 -1.783 3.933) 4.598 1.481 ( -0.360 -1.673 -0.046) 1.712 1.516 ( 1.358 -1.526 -1.686) 2.649 1.537 ( -0.264 -0.251 -0.078) 0.373 1.550 ( 0.264 -0.268 -0.614) 0.720 2.274 ( -3.927 -5.666 0.395) 6.905 2.290 ( -3.197 -6.005 0.351) 6.812 2.633 ( -3.458 -5.705 0.376) 6.682 8.582 ( 2.336 2.770 -1.001) 3.759 8.610 ( 1.759 3.934 -0.685) 4.364 9.168 ( -1.977 -1.883 0.611) 2.798 9.241 ( -0.028 -1.435 -1.608) 2.156 10.215 ( 0.006 0.362 -0.089) 0.373 10.291 ( -0.226 -0.534 1.676) 1.774 ======================= Grid point 193 (42/100) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 10.546 5.863 -1.364) 12.143 0.616 ( 10.935 1.433 2.988) 11.426 0.882 ( 2.873 3.299 -1.571) 4.649 1.303 ( -3.094 2.055 -0.506) 3.748 1.352 ( -2.740 -1.764 3.519) 4.797 1.448 ( -1.048 -2.005 -0.705) 2.369 1.516 ( -1.471 1.412 -0.615) 2.130 1.536 ( 0.701 -0.763 -0.111) 1.042 1.562 ( 1.067 0.120 -0.314) 1.118 2.094 ( -8.584 -5.836 0.250) 10.383 2.162 ( -3.190 -6.753 0.339) 7.476 2.496 ( -4.486 -5.692 0.064) 7.247 8.669 ( 3.447 3.317 -0.885) 4.865 8.696 ( 3.039 3.923 -0.712) 5.013 9.102 ( -2.760 -2.299 0.624) 3.646 9.200 ( -1.820 -2.878 -1.109) 3.581 10.224 ( 0.254 0.720 -0.155) 0.779 10.287 ( 0.063 -0.184 1.150) 1.166 ======================= Grid point 194 (43/100) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 8.306 0.041 2.697) 8.733 0.761 ( 0.137 -0.328 -3.221) 3.241 1.007 ( 8.544 1.852 -2.126) 8.997 1.267 ( -2.583 0.095 0.070) 2.586 1.278 ( -3.203 -1.751 1.972) 4.149 1.431 ( 0.007 2.332 -0.659) 2.423 1.506 ( -1.434 1.885 0.274) 2.385 1.547 ( 0.841 1.569 0.192) 1.790 1.587 ( 1.111 0.381 -0.482) 1.270 1.872 ( -8.807 -4.742 -0.267) 10.006 2.046 ( -2.554 -4.717 0.335) 5.375 2.370 ( -2.385 -5.391 -0.090) 5.896 8.764 ( 2.671 3.349 -0.795) 4.358 8.794 ( 3.299 3.164 -0.791) 4.639 9.028 ( -2.471 -2.139 0.714) 3.345 9.124 ( -2.518 -3.337 -0.675) 4.235 10.238 ( 0.363 0.753 -0.100) 0.842 10.286 ( 0.016 -0.218 0.558) 0.600 ======================= Grid point 195 (44/100) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -5.384 -5.495 -2.289) 8.027 0.812 ( -1.238 1.560 -0.943) 2.203 1.038 ( -1.225 -7.255 -0.559) 7.378 1.228 ( 0.096 -0.192 1.423) 1.439 1.320 ( 3.853 5.737 1.237) 7.020 1.463 ( 1.063 0.191 -1.352) 1.731 1.496 ( -1.066 0.708 -0.111) 1.285 1.595 ( -0.340 -0.556 -0.564) 0.862 1.646 ( 4.600 5.224 0.021) 6.961 1.699 ( -5.559 -0.483 -0.388) 5.594 1.991 ( 0.930 -1.935 0.392) 2.183 2.318 ( 2.253 -3.673 -0.086) 4.310 8.804 ( -1.791 1.252 -0.884) 2.357 8.857 ( -0.071 1.126 -0.565) 1.262 8.996 ( 1.180 -0.337 0.872) 1.506 9.067 ( 0.432 -1.804 -0.770) 2.008 10.250 ( 0.173 0.521 0.009) 0.549 10.281 ( -0.213 -0.313 0.253) 0.456 ======================= Grid point 197 (45/100) ======================= q-point: (-0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( -6.413 -3.007 0.824) 7.131 0.688 ( -12.432 2.280 -3.735) 13.180 0.959 ( -0.654 -4.426 -3.528) 5.698 1.281 ( 5.136 -0.639 2.625) 5.803 1.404 ( 0.392 2.095 1.227) 2.459 1.467 ( -0.548 -0.845 -0.402) 1.084 1.495 ( -0.519 1.800 -0.194) 1.883 1.554 ( -1.896 -1.528 0.350) 2.460 1.586 ( -2.994 -0.537 -0.123) 3.045 1.877 ( 9.843 6.164 -0.470) 11.623 2.040 ( 5.371 -0.462 0.394) 5.405 2.374 ( 6.017 -0.665 -0.027) 6.053 8.742 ( -4.490 -0.341 -0.882) 4.589 8.805 ( -4.342 -1.290 -0.298) 4.539 9.048 ( 3.514 0.580 0.779) 3.646 9.111 ( 3.794 0.791 -1.134) 4.039 10.249 ( -0.627 -0.199 -0.240) 0.700 10.277 ( 0.077 0.086 0.702) 0.711 ======================= Grid point 198 (46/100) ======================= q-point: (-0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( -4.689 5.028 5.520) 8.817 0.466 ( -14.410 3.077 -3.883) 15.238 0.903 ( -2.620 -2.123 -3.205) 4.652 1.355 ( 3.242 -1.209 3.311) 4.789 1.400 ( -0.047 -2.533 -0.296) 2.551 1.442 ( 0.301 0.566 0.611) 0.886 1.506 ( -0.402 1.564 -0.256) 1.635 1.541 ( -0.136 0.560 -0.081) 0.582 1.545 ( -0.757 -0.506 -0.687) 1.141 2.109 ( 9.128 4.188 0.202) 10.045 2.156 ( 7.753 -1.030 0.441) 7.834 2.500 ( 7.186 0.733 0.149) 7.225 8.655 ( -4.539 -0.185 -0.980) 4.647 8.704 ( -4.902 -1.277 -0.406) 5.082 9.116 ( 3.431 0.017 0.718) 3.506 9.188 ( 3.258 1.064 -1.402) 3.703 10.230 ( -0.847 -0.403 -0.262) 0.974 10.283 ( 0.245 0.211 1.253) 1.294 ======================= Grid point 203 (47/100) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 8.462 0.770 4.316) 9.531 0.746 ( 6.546 6.752 -3.356) 9.985 0.908 ( 1.239 0.297 -3.316) 3.552 1.274 ( -2.407 -3.913 2.612) 5.285 1.366 ( -3.523 1.948 -1.468) 4.285 1.459 ( 0.026 2.033 0.830) 2.196 1.519 ( 0.411 -0.091 -0.270) 0.500 1.559 ( 1.358 0.067 0.196) 1.374 1.569 ( 0.969 3.232 0.005) 3.374 1.953 ( -5.656 -8.287 0.257) 10.037 2.026 ( -1.962 -4.686 -0.084) 5.081 2.361 ( -4.150 -6.889 -0.213) 8.045 8.748 ( 3.206 4.057 -0.930) 5.254 8.785 ( 2.072 4.480 -0.328) 4.947 9.047 ( -2.398 -2.908 0.520) 3.805 9.124 ( -1.904 -4.139 -0.834) 4.632 10.242 ( 0.169 0.949 -0.224) 0.990 10.282 ( 0.126 -0.292 0.721) 0.788 ======================= Grid point 204 (48/100) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 2.908 -0.558 0.125) 2.964 0.754 ( -0.069 1.319 1.016) 1.666 0.971 ( 1.677 -6.137 0.988) 6.438 1.258 ( 1.940 2.681 0.027) 3.309 1.319 ( -2.446 2.717 -2.162) 4.247 1.454 ( -0.463 -1.805 -0.792) 2.025 1.528 ( -0.650 2.387 -0.110) 2.476 1.585 ( 1.142 -0.069 0.020) 1.144 1.648 ( 1.828 4.660 0.347) 5.018 1.783 ( -4.823 -3.996 -0.012) 6.263 1.977 ( -0.869 -0.237 -0.246) 0.934 2.231 ( -0.473 -7.672 -0.424) 7.698 8.840 ( 1.444 3.620 -0.870) 3.993 8.864 ( 1.457 3.624 -0.238) 3.913 8.980 ( -1.124 -2.388 0.376) 2.666 9.043 ( -1.515 -4.244 -0.532) 4.538 10.255 ( 0.131 0.802 -0.070) 0.815 10.279 ( -0.014 -0.423 0.263) 0.498 ======================= Grid point 205 (49/100) ======================= q-point: (-0.56 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -6.553 1.755 1.360) 6.919 0.868 ( -4.070 -1.442 -0.488) 4.345 0.878 ( 4.756 -2.019 -0.203) 5.171 1.236 ( -1.896 0.865 0.212) 2.095 1.396 ( 1.196 -0.669 -0.400) 1.428 1.438 ( 2.553 -0.368 -1.472) 2.970 1.543 ( -1.140 2.816 -0.018) 3.038 1.569 ( -1.743 -1.718 -0.034) 2.447 1.656 ( -4.069 -0.287 0.426) 4.102 1.780 ( 5.984 2.708 -0.120) 6.570 1.974 ( 0.353 0.737 -0.249) 0.854 2.232 ( 6.974 -3.470 -0.415) 7.800 8.829 ( -4.375 1.048 -0.806) 4.570 8.872 ( -3.621 0.237 -0.137) 3.631 8.987 ( 3.109 -0.612 0.346) 3.188 9.039 ( 4.160 -0.556 -0.664) 4.249 10.258 ( -0.501 0.106 -0.105) 0.523 10.276 ( 0.163 -0.045 0.300) 0.344 ======================= Grid point 213 (50/100) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -2.255 -4.511 1.002) 5.142 0.753 ( 2.255 4.511 1.002) 5.142 0.863 ( 0.000 -0.000 2.848) 2.848 1.310 ( -0.000 -0.000 -0.222) 0.222 1.381 ( -1.311 -2.623 -2.361) 3.765 1.381 ( 1.311 2.623 -2.361) 3.765 1.577 ( -0.338 -0.676 0.161) 0.773 1.577 ( 0.338 0.676 0.161) 0.773 1.692 ( -0.000 -0.000 0.276) 0.276 1.727 ( 0.000 -0.000 0.312) 0.312 2.065 ( -3.313 -6.625 -0.654) 7.436 2.065 ( 3.313 6.625 -0.654) 7.436 8.896 ( 0.000 -0.000 -0.285) 0.285 8.937 ( -0.102 -0.205 -0.296) 0.374 8.937 ( 0.102 0.205 -0.296) 0.374 8.963 ( 0.000 0.000 -0.276) 0.276 10.269 ( -0.231 -0.462 0.046) 0.519 10.269 ( 0.231 0.462 0.046) 0.519 ======================= Grid point 273 (51/100) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.000 0.000 7.280) 7.280 0.534 ( 0.000 -0.000 7.280) 7.280 0.649 ( 0.000 -0.000 8.403) 8.403 1.340 ( 0.000 0.000 -2.304) 2.304 1.340 ( 0.000 -0.000 -2.304) 2.304 1.491 ( 0.000 0.000 -0.083) 0.083 1.542 ( 0.000 0.000 -0.329) 0.329 1.542 ( 0.000 -0.000 -0.329) 0.329 1.646 ( 0.000 0.000 0.172) 0.172 2.417 ( 0.000 0.000 0.165) 0.165 2.417 ( 0.000 -0.000 0.165) 0.165 2.790 ( 0.000 0.000 0.406) 0.406 8.498 ( 0.000 0.000 -0.761) 0.761 8.498 ( 0.000 -0.000 -0.761) 0.761 9.229 ( 0.000 0.000 0.429) 0.429 9.229 ( 0.000 -0.000 0.429) 0.429 10.211 ( 0.000 0.000 -0.486) 0.486 10.340 ( 0.000 -0.000 0.757) 0.757 ======================= Grid point 274 (52/100) ======================= q-point: ( 0.11 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( -8.445 -4.875 9.495) 13.610 0.631 ( 3.330 1.922 5.130) 6.411 0.727 ( 4.135 2.388 5.276) 7.116 1.294 ( -1.711 -0.988 -1.969) 2.790 1.412 ( 3.242 1.872 -2.110) 4.297 1.490 ( -0.151 -0.087 -0.085) 0.194 1.531 ( -1.087 -0.627 -0.408) 1.320 1.543 ( 0.063 0.036 -0.363) 0.370 1.594 ( -3.346 -1.932 1.387) 4.106 2.368 ( -4.122 -2.380 0.304) 4.770 2.377 ( -3.107 -1.794 0.171) 3.592 2.734 ( -4.363 -2.519 0.564) 5.070 8.528 ( 2.317 1.338 -0.749) 2.778 8.528 ( 2.419 1.397 -0.764) 2.896 9.206 ( -1.578 -0.911 0.492) 1.887 9.235 ( -0.034 -0.020 -0.368) 0.371 10.209 ( -0.062 -0.036 -0.376) 0.383 10.330 ( -0.642 -0.370 1.068) 1.300 ======================= Grid point 275 (53/100) ======================= q-point: ( 0.22 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 9.212 5.319 1.171) 10.702 0.697 ( 2.122 1.225 1.864) 3.078 0.826 ( 3.922 2.264 1.412) 4.743 1.260 ( -1.028 -0.593 -0.562) 1.313 1.454 ( -2.257 -1.303 -2.338) 3.500 1.474 ( -0.829 -0.479 2.995) 3.145 1.483 ( -0.398 -0.230 -0.072) 0.465 1.547 ( -0.602 -0.348 0.408) 0.806 1.549 ( 0.482 0.278 -0.447) 0.714 2.217 ( -8.276 -4.778 0.468) 9.568 2.274 ( -5.202 -3.003 0.235) 6.011 2.601 ( -6.131 -3.540 0.505) 7.097 8.599 ( 3.559 2.055 -0.681) 4.166 8.610 ( 4.058 2.343 -0.682) 4.736 9.155 ( -2.623 -1.514 0.619) 3.091 9.216 ( -1.599 -0.923 -1.119) 2.159 10.212 ( 0.277 0.160 -0.244) 0.402 10.315 ( -0.537 -0.310 1.106) 1.267 ======================= Grid point 276 (54/100) ======================= q-point: ( 0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 12.211 7.050 -2.494) 14.319 0.730 ( 0.358 0.207 -1.566) 1.620 0.917 ( 4.005 2.312 -2.573) 5.292 1.250 ( 0.302 0.174 1.461) 1.502 1.395 ( -0.863 -0.498 1.179) 1.544 1.433 ( -3.771 -2.177 2.312) 4.930 1.474 ( -0.267 -0.154 0.041) 0.311 1.544 ( 0.122 0.071 -0.157) 0.211 1.565 ( 0.778 0.449 -0.668) 1.119 1.984 ( -10.312 -5.953 0.121) 11.908 2.141 ( -5.348 -3.088 0.313) 6.183 2.460 ( -5.102 -2.946 0.292) 5.899 8.691 ( 3.817 2.204 -0.670) 4.458 8.716 ( 4.484 2.589 -0.568) 5.208 9.084 ( -2.996 -1.730 0.786) 3.548 9.159 ( -2.996 -1.730 -1.219) 3.668 10.223 ( 0.624 0.360 -0.189) 0.745 10.304 ( -0.436 -0.252 0.718) 0.877 ======================= Grid point 277 (55/100) ======================= q-point: ( 0.44 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -2.946 -1.701 -3.000) 4.535 0.749 ( -1.793 -1.035 -3.688) 4.229 1.085 ( 7.967 4.600 -0.494) 9.213 1.279 ( 2.046 1.182 2.317) 3.310 1.292 ( -6.324 -3.651 1.295) 7.416 1.431 ( 3.138 1.812 0.238) 3.631 1.473 ( 0.207 0.120 0.291) 0.377 1.559 ( 2.050 1.184 0.298) 2.386 1.580 ( 0.203 0.117 -0.983) 1.011 1.759 ( -7.503 -4.332 -0.340) 8.670 2.039 ( -2.502 -1.445 0.393) 2.916 2.371 ( -1.914 -1.105 0.180) 2.218 8.765 ( 1.645 0.950 -0.671) 2.014 8.814 ( 3.094 1.786 -0.362) 3.591 9.026 ( -1.306 -0.754 0.884) 1.748 9.084 ( -2.685 -1.550 -1.256) 3.345 10.239 ( 0.602 0.347 -0.166) 0.714 10.293 ( -0.414 -0.239 0.374) 0.607 ======================= Grid point 278 (56/100) ======================= q-point: (-0.44 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -5.843 -3.374 -1.455) 6.902 0.622 ( -7.255 -4.189 -2.244) 8.673 1.013 ( -8.334 -4.812 -1.001) 9.676 1.338 ( 2.526 1.458 1.353) 3.215 1.346 ( 5.739 3.313 1.996) 6.921 1.466 ( -0.314 -0.182 -1.060) 1.121 1.481 ( 0.385 0.222 0.441) 0.626 1.569 ( -1.044 -0.603 -1.134) 1.655 1.618 ( -4.011 -2.316 0.073) 4.632 1.724 ( 10.432 6.023 -0.316) 12.050 2.039 ( 2.499 1.443 0.450) 2.921 2.374 ( 2.165 1.250 0.174) 2.506 8.750 ( -2.618 -1.512 -0.439) 3.055 8.829 ( -2.165 -1.250 -0.074) 2.501 9.041 ( 2.322 1.340 0.623) 2.752 9.066 ( 1.576 0.910 -1.455) 2.330 10.245 ( -0.206 -0.119 -0.361) 0.432 10.288 ( 0.136 0.078 0.534) 0.557 ======================= Grid point 279 (57/100) ======================= q-point: (-0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -5.631 -3.251 2.150) 6.848 0.462 ( -4.680 -2.702 1.652) 5.651 0.857 ( -4.002 -2.311 -4.826) 6.682 1.391 ( 1.731 1.000 0.064) 2.000 1.439 ( -0.501 -0.289 0.271) 0.639 1.452 ( 1.844 1.065 2.093) 2.986 1.486 ( -0.076 -0.044 0.062) 0.107 1.542 ( -0.885 -0.511 -0.772) 1.281 1.546 ( -1.756 -1.014 0.537) 2.097 1.995 ( 10.830 6.253 -0.229) 12.507 2.142 ( 5.436 3.138 0.431) 6.291 2.467 ( 5.212 3.009 0.291) 6.025 8.666 ( -3.834 -2.214 -0.403) 4.446 8.740 ( -4.494 -2.595 -0.221) 5.194 9.111 ( 3.026 1.747 0.446) 3.523 9.130 ( 2.983 1.722 -1.370) 3.707 10.231 ( -0.761 -0.439 -0.460) 0.992 10.299 ( 0.584 0.337 0.911) 1.133 ======================= Grid point 280 (58/100) ======================= q-point: (-0.22 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( -0.423 -0.244 6.693) 6.711 0.424 ( 1.277 0.737 7.656) 7.796 0.807 ( -1.069 -0.617 -4.431) 4.600 1.391 ( -2.537 -1.465 -0.887) 3.061 1.411 ( -0.239 -0.138 -1.182) 1.213 1.484 ( 0.117 0.068 -0.151) 0.203 1.505 ( 2.464 1.423 3.288) 4.349 1.532 ( -0.034 -0.020 -0.293) 0.296 1.535 ( 0.486 0.281 -0.118) 0.574 2.224 ( 7.818 4.514 0.192) 9.029 2.277 ( 5.235 3.022 0.345) 6.054 2.608 ( 5.934 3.426 0.531) 6.873 8.578 ( -3.252 -1.878 -0.563) 3.797 8.630 ( -4.326 -2.498 -0.513) 5.021 9.177 ( 2.300 1.328 0.416) 2.688 9.192 ( 1.972 1.139 -1.121) 2.538 10.215 ( -0.477 -0.275 -0.370) 0.663 10.314 ( 0.659 0.380 1.167) 1.393 ======================= Grid point 281 (59/100) ======================= q-point: (-0.11 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 4.386 2.532 8.237) 9.670 0.492 ( 3.668 2.118 9.458) 10.363 0.753 ( -4.078 -2.355 2.089) 5.152 1.336 ( -1.507 -0.870 -2.045) 2.686 1.385 ( -1.649 -0.952 -1.965) 2.736 1.489 ( 0.192 0.111 -0.079) 0.235 1.536 ( 0.300 0.173 -0.280) 0.446 1.541 ( 0.253 0.146 -0.506) 0.584 1.592 ( 3.706 2.140 1.710) 4.609 2.368 ( 3.983 2.300 0.206) 4.604 2.380 ( 3.041 1.756 0.236) 3.519 2.735 ( 4.199 2.424 0.580) 4.883 8.516 ( -1.742 -1.006 -0.710) 2.133 8.539 ( -2.980 -1.720 -0.758) 3.523 9.219 ( 1.102 0.636 0.415) 1.338 9.222 ( 0.553 0.320 -0.320) 0.715 10.210 ( -0.001 -0.001 -0.393) 0.393 10.330 ( 0.655 0.378 1.069) 1.309 ======================= Grid point 283 (60/100) ======================= q-point: ( 0.11 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( -1.457 2.460 5.666) 6.347 0.587 ( 8.385 -3.433 7.018) 11.460 0.796 ( 0.934 1.790 -1.565) 2.555 1.315 ( -3.077 2.543 -1.113) 4.144 1.439 ( 1.886 0.271 -1.459) 2.400 1.489 ( 0.323 0.280 -0.261) 0.501 1.502 ( -2.765 -2.306 1.385) 3.858 1.539 ( 0.225 -0.569 -0.228) 0.653 1.549 ( -0.051 -1.012 1.042) 1.453 2.281 ( -3.640 -5.788 0.327) 6.845 2.297 ( -3.397 -5.788 0.289) 6.718 2.642 ( -3.636 -5.851 0.553) 6.911 8.565 ( 2.388 2.813 -0.659) 3.748 8.596 ( 1.701 4.222 -0.648) 4.598 9.178 ( -1.898 -1.890 0.399) 2.708 9.217 ( -0.110 -1.703 -0.890) 1.925 10.211 ( 0.055 0.307 -0.313) 0.441 10.319 ( -0.335 -0.651 1.173) 1.383 ======================= Grid point 284 (61/100) ======================= q-point: ( 0.22 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 10.970 8.384 -2.163) 13.975 0.694 ( 5.299 -0.663 3.103) 6.177 0.833 ( 3.530 -0.981 -3.057) 4.771 1.288 ( -2.832 2.079 -0.662) 3.575 1.425 ( -2.205 -2.987 3.161) 4.876 1.434 ( -1.371 -0.007 -0.509) 1.462 1.511 ( -0.099 2.165 0.304) 2.188 1.533 ( 0.198 -0.875 -0.179) 0.915 1.557 ( 0.813 0.300 -0.247) 0.901 2.101 ( -8.893 -5.925 0.404) 10.693 2.168 ( -3.144 -6.875 0.229) 7.563 2.500 ( -4.629 -5.949 0.296) 7.543 8.653 ( 3.524 3.291 -0.634) 4.864 8.684 ( 2.865 4.232 -0.519) 5.137 9.114 ( -2.582 -2.393 0.571) 3.566 9.178 ( -1.646 -2.708 -1.161) 3.375 10.220 ( 0.316 0.639 -0.257) 0.757 10.307 ( -0.304 -0.500 0.903) 1.076 ======================= Grid point 285 (62/100) ======================= q-point: ( 0.33 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 2.243 -0.627 -3.865) 4.513 0.754 ( 3.070 2.154 0.433) 3.776 0.967 ( 9.541 3.570 -2.111) 10.403 1.255 ( -0.929 -0.292 -0.181) 0.990 1.334 ( -3.314 -5.223 2.830) 6.802 1.428 ( -0.943 2.687 0.259) 2.860 1.511 ( -1.292 0.676 0.109) 1.463 1.553 ( 1.040 3.120 0.537) 3.332 1.577 ( 0.704 0.512 -0.517) 1.012 1.869 ( -9.325 -4.757 -0.130) 10.469 2.051 ( -2.351 -4.967 0.234) 5.501 2.370 ( -2.326 -5.658 0.091) 6.118 8.749 ( 2.688 3.288 -0.672) 4.300 8.782 ( 3.169 3.515 -0.401) 4.750 9.042 ( -2.209 -2.320 0.727) 3.285 9.106 ( -2.468 -3.186 -1.128) 4.185 10.235 ( 0.464 0.746 -0.193) 0.900 10.296 ( -0.306 -0.485 0.478) 0.746 ======================= Grid point 286 (63/100) ======================= q-point: ( 0.44 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -3.929 -2.320 -0.992) 4.669 0.777 ( -5.604 2.923 -2.561) 6.820 1.041 ( -2.108 -7.846 0.960) 8.181 1.259 ( 1.284 -0.426 1.360) 1.918 1.336 ( 6.267 4.428 0.554) 7.694 1.438 ( 0.568 -0.435 -1.036) 1.259 1.493 ( -1.049 0.579 -0.209) 1.216 1.581 ( -0.744 -0.067 -0.759) 1.065 1.650 ( 4.733 6.462 0.366) 8.018 1.693 ( -6.167 -1.620 -0.189) 6.379 1.998 ( 1.146 -2.171 0.335) 2.478 2.317 ( 2.415 -3.937 0.025) 4.619 8.789 ( -1.675 1.321 -0.589) 2.213 8.849 ( 0.148 1.508 -0.122) 1.520 9.011 ( 1.188 -0.739 0.631) 1.534 9.047 ( 0.072 -1.764 -1.235) 2.155 10.248 ( 0.082 0.459 -0.218) 0.515 10.287 ( -0.086 -0.336 0.326) 0.476 ======================= Grid point 288 (64/100) ======================= q-point: (-0.44 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -4.602 1.278 2.870) 5.572 0.625 ( -12.336 2.276 -2.560) 12.803 0.896 ( -3.910 -5.094 -2.641) 6.943 1.323 ( 4.904 -0.730 1.506) 5.182 1.414 ( 0.709 -1.635 -0.063) 1.783 1.463 ( 1.099 1.558 0.002) 1.906 1.493 ( -0.350 1.528 0.006) 1.567 1.553 ( -1.222 -0.792 -0.266) 1.481 1.590 ( -4.020 -0.631 0.444) 4.094 1.868 ( 10.160 6.751 -0.365) 12.204 2.048 ( 5.545 -0.703 0.392) 5.603 2.375 ( 6.266 -0.870 0.072) 6.326 8.730 ( -4.506 -0.388 -0.411) 4.542 8.801 ( -4.419 -1.296 -0.131) 4.607 9.058 ( 3.603 0.240 0.230) 3.618 9.088 ( 3.515 1.122 -1.088) 3.846 10.242 ( -0.765 -0.216 -0.414) 0.896 10.291 ( 0.540 0.167 0.655) 0.865 ======================= Grid point 289 (65/100) ======================= q-point: (-0.33 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -9.941 0.210 -0.575) 9.960 0.528 ( -3.130 8.266 6.541) 10.996 0.818 ( -1.178 -1.112 -5.206) 5.452 1.365 ( 0.625 -3.194 -1.174) 3.460 1.423 ( 1.937 -0.177 1.257) 2.315 1.467 ( 0.430 -0.741 1.700) 1.904 1.501 ( -0.872 1.103 -0.108) 1.410 1.537 ( -0.966 -0.317 -0.046) 1.018 1.541 ( -0.279 0.734 0.068) 0.788 2.112 ( 9.365 4.431 0.069) 10.361 2.165 ( 7.828 -1.081 0.439) 7.914 2.505 ( 7.522 0.652 0.297) 7.556 8.640 ( -4.628 -0.269 -0.506) 4.663 8.696 ( -5.088 -1.444 -0.371) 5.302 9.126 ( 3.491 -0.078 0.283) 3.503 9.164 ( 3.038 1.298 -1.086) 3.477 10.224 ( -0.777 -0.294 -0.381) 0.914 10.305 ( 0.659 0.209 0.983) 1.202 ======================= Grid point 294 (66/100) ======================= q-point: ( 0.22 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 6.646 3.021 0.229) 7.304 0.709 ( 7.061 4.025 0.923) 8.180 0.846 ( 3.722 2.519 -2.975) 5.390 1.301 ( -3.447 -2.064 -0.629) 4.067 1.354 ( -3.541 -1.309 1.023) 3.911 1.470 ( -0.847 0.885 0.189) 1.240 1.514 ( 0.364 0.092 -0.171) 0.413 1.560 ( 1.366 -0.019 0.006) 1.367 1.577 ( 1.344 4.135 0.705) 4.405 1.959 ( -5.640 -8.551 0.335) 10.249 2.025 ( -2.227 -4.921 -0.066) 5.402 2.359 ( -4.327 -7.175 -0.046) 8.379 8.733 ( 3.146 4.149 -0.528) 5.233 8.779 ( 1.995 4.745 -0.290) 5.156 9.055 ( -2.338 -3.137 0.346) 3.928 9.106 ( -1.669 -3.932 -0.991) 4.385 10.237 ( 0.300 0.935 -0.309) 1.029 10.295 ( -0.196 -0.637 0.601) 0.897 ======================= Grid point 295 (67/100) ======================= q-point: ( 0.33 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -2.064 2.497 -0.416) 3.266 0.796 ( 4.281 1.970 2.308) 5.247 0.986 ( 2.733 -3.489 0.364) 4.447 1.255 ( 2.683 1.613 -0.786) 3.228 1.284 ( -3.103 0.585 -0.767) 3.250 1.434 ( -1.174 -3.326 -1.287) 3.755 1.529 ( -0.637 2.865 0.168) 2.940 1.584 ( 0.817 0.125 -0.149) 0.840 1.657 ( 1.637 4.478 0.627) 4.809 1.784 ( -5.267 -3.544 0.112) 6.349 1.973 ( -0.507 -0.842 -0.168) 0.997 2.225 ( -0.391 -8.000 -0.248) 8.013 8.825 ( 1.383 3.804 -0.597) 4.092 8.859 ( 1.432 3.847 -0.206) 4.110 8.987 ( -0.878 -2.870 0.385) 3.025 9.029 ( -1.621 -4.003 -0.870) 4.405 10.252 ( 0.235 0.867 -0.170) 0.914 10.284 ( -0.181 -0.662 0.229) 0.723 ======================= Grid point 296 (68/100) ======================= q-point: (-0.56 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -4.861 3.965 2.586) 6.786 0.855 ( -8.358 -1.595 -0.498) 8.523 0.878 ( 1.011 -0.440 0.030) 1.103 1.247 ( 1.052 -0.392 0.883) 1.429 1.376 ( 0.226 -4.139 -1.551) 4.426 1.408 ( 5.726 1.604 -1.558) 6.147 1.543 ( -1.583 2.680 0.057) 3.113 1.569 ( -1.492 -1.030 0.047) 1.813 1.666 ( -3.873 -0.255 0.520) 3.916 1.780 ( 5.676 3.498 0.069) 6.668 1.971 ( 0.781 0.068 -0.088) 0.789 2.226 ( 7.219 -3.706 -0.266) 8.119 8.816 ( -4.419 1.100 -0.488) 4.579 8.870 ( -3.714 0.235 -0.079) 3.722 8.990 ( 3.397 -0.950 0.002) 3.527 9.025 ( 3.856 -0.242 -0.710) 3.928 10.255 ( -0.706 0.097 -0.243) 0.753 10.282 ( 0.541 -0.064 0.295) 0.619 ======================= Grid point 304 (69/100) ======================= q-point: ( 0.33 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -2.298 -4.595 2.023) 5.521 0.783 ( 2.298 4.595 2.023) 5.521 0.922 ( 0.000 -0.000 3.058) 3.058 1.304 ( -0.000 -0.000 -0.453) 0.453 1.329 ( -1.382 -2.764 -2.921) 4.253 1.329 ( 1.382 2.764 -2.921) 4.253 1.580 ( -0.262 -0.523 0.138) 0.601 1.580 ( 0.262 0.523 0.138) 0.601 1.699 ( -0.000 -0.000 0.430) 0.430 1.735 ( 0.000 -0.000 0.502) 0.502 2.054 ( -3.316 -6.632 -0.455) 7.428 2.054 ( 3.316 6.632 -0.455) 7.428 8.890 ( 0.000 -0.000 -0.320) 0.320 8.931 ( -0.144 -0.289 -0.294) 0.437 8.931 ( 0.144 0.289 -0.294) 0.437 8.957 ( 0.000 0.000 -0.312) 0.312 10.269 ( -0.322 -0.643 -0.013) 0.719 10.269 ( 0.322 0.643 -0.013) 0.719 ======================= Grid point 364 (70/100) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.000 0.000 4.429) 4.429 0.650 ( -0.000 -0.000 4.429) 4.429 0.777 ( 0.000 -0.000 4.646) 4.646 1.297 ( 0.000 0.000 -1.906) 1.906 1.297 ( 0.000 -0.000 -1.906) 1.906 1.490 ( 0.000 0.000 -0.052) 0.052 1.537 ( 0.000 0.000 -0.194) 0.194 1.537 ( 0.000 -0.000 -0.194) 0.194 1.648 ( 0.000 0.000 0.081) 0.081 2.419 ( 0.000 0.000 0.062) 0.062 2.419 ( 0.000 -0.000 0.062) 0.062 2.798 ( 0.000 0.000 0.356) 0.356 8.487 ( 0.000 0.000 -0.375) 0.375 8.487 ( 0.000 -0.000 -0.375) 0.375 9.235 ( 0.000 0.000 0.195) 0.195 9.235 ( -0.000 -0.000 0.195) 0.195 10.202 ( 0.000 0.000 -0.405) 0.405 10.353 ( 0.000 -0.000 0.522) 0.522 ======================= Grid point 365 (71/100) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( -7.803 -4.505 8.470) 12.366 0.692 ( 0.604 0.349 0.883) 1.125 0.792 ( 1.087 0.628 1.182) 1.724 1.272 ( -0.449 -0.259 -0.101) 0.528 1.366 ( 3.236 1.868 -2.355) 4.417 1.488 ( -0.156 -0.090 -0.055) 0.188 1.527 ( -0.722 -0.417 -0.053) 0.835 1.537 ( 0.004 0.002 -0.286) 0.286 1.617 ( -2.203 -1.272 0.847) 2.682 2.372 ( -3.970 -2.292 0.110) 4.586 2.380 ( -3.062 -1.768 0.119) 3.538 2.744 ( -4.246 -2.451 0.464) 4.925 8.516 ( 2.180 1.258 -0.504) 2.567 8.518 ( 2.630 1.518 -0.211) 3.044 9.215 ( -1.469 -0.848 0.373) 1.737 9.229 ( -0.742 -0.429 -0.291) 0.905 10.202 ( 0.052 0.030 -0.343) 0.348 10.347 ( -0.489 -0.282 0.593) 0.819 ======================= Grid point 366 (72/100) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 1.673 0.966 5.853) 6.163 0.689 ( -0.551 -0.318 -2.560) 2.638 0.818 ( 1.039 0.600 -2.276) 2.572 1.273 ( 0.485 0.280 1.848) 1.931 1.413 ( 0.160 0.092 -1.526) 1.537 1.482 ( -0.366 -0.211 -0.056) 0.427 1.514 ( 0.167 0.096 0.932) 0.951 1.541 ( 0.346 0.200 -0.427) 0.584 1.564 ( -2.017 -1.164 1.174) 2.608 2.224 ( -8.202 -4.735 0.292) 9.475 2.278 ( -5.155 -2.976 0.177) 5.955 2.611 ( -6.243 -3.604 0.522) 7.228 8.587 ( 3.568 2.060 -0.556) 4.157 8.604 ( 4.215 2.433 0.021) 4.867 9.166 ( -2.501 -1.444 0.534) 2.936 9.196 ( -1.977 -1.142 -0.933) 2.467 10.206 ( 0.355 0.205 -0.236) 0.474 10.332 ( -0.682 -0.394 0.581) 0.979 ======================= Grid point 367 (73/100) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 10.011 5.780 -1.428) 11.648 0.672 ( -0.863 -0.498 -4.052) 4.173 0.855 ( 3.254 1.879 -3.643) 5.233 1.292 ( 1.036 0.598 2.684) 2.939 1.400 ( -0.611 -0.353 0.329) 0.778 1.475 ( -0.092 -0.053 0.077) 0.131 1.493 ( -3.110 -1.796 2.536) 4.397 1.541 ( 0.620 0.358 -0.006) 0.716 1.552 ( 0.531 0.306 -0.687) 0.921 1.987 ( -10.821 -6.248 0.173) 12.496 2.146 ( -5.317 -3.070 0.194) 6.143 2.466 ( -5.263 -3.039 0.365) 6.088 8.680 ( 3.823 2.207 -0.552) 4.449 8.713 ( 4.615 2.664 0.249) 5.334 9.098 ( -2.900 -1.674 0.646) 3.410 9.134 ( -3.086 -1.781 -1.284) 3.787 10.219 ( 0.668 0.386 -0.157) 0.787 10.315 ( -0.709 -0.409 0.379) 0.902 ======================= Grid point 368 (74/100) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -1.962 -1.133 -3.022) 3.777 0.678 ( -1.313 -0.758 -3.437) 3.756 1.071 ( 12.064 6.965 -1.181) 13.980 1.316 ( -7.958 -4.595 1.458) 9.305 1.322 ( 1.360 0.785 1.977) 2.525 1.443 ( 0.473 0.273 0.605) 0.815 1.479 ( 0.430 0.248 0.394) 0.634 1.560 ( 0.009 0.005 -0.959) 0.960 1.569 ( 2.234 1.290 0.858) 2.718 1.752 ( -7.391 -4.267 -0.484) 8.548 2.045 ( -2.465 -1.423 0.195) 2.853 2.375 ( -1.991 -1.149 0.190) 2.307 8.754 ( 1.805 1.042 -0.421) 2.127 8.814 ( 3.260 1.882 0.380) 3.783 9.040 ( -1.440 -0.832 0.581) 1.762 9.057 ( -2.764 -1.596 -1.377) 3.476 10.235 ( 0.546 0.315 -0.153) 0.648 10.299 ( -0.490 -0.283 0.208) 0.603 ======================= Grid point 369 (75/100) ======================= q-point: (-0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -3.234 -1.867 -0.017) 3.734 0.601 ( -4.268 -2.464 0.048) 4.929 1.012 ( -11.613 -6.705 0.891) 13.439 1.355 ( 1.320 0.762 0.389) 1.573 1.368 ( 7.456 4.305 0.051) 8.610 1.449 ( -0.333 -0.192 -0.474) 0.610 1.488 ( 0.133 0.077 0.228) 0.275 1.549 ( -0.786 -0.454 -0.724) 1.161 1.611 ( -2.476 -1.429 -0.828) 2.976 1.728 ( 8.767 5.062 0.536) 10.138 2.045 ( 2.505 1.446 0.199) 2.899 2.377 ( 2.172 1.254 0.104) 2.510 8.746 ( -2.389 -1.379 -0.015) 2.758 8.829 ( -2.430 -1.403 -0.042) 2.806 9.041 ( 1.872 1.081 -0.893) 2.339 9.049 ( 2.032 1.173 0.161) 2.352 10.238 ( -0.372 -0.215 -0.320) 0.536 10.297 ( 0.374 0.216 0.333) 0.546 ======================= Grid point 370 (76/100) ======================= q-point: (-0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( -2.233 -1.289 3.864) 4.645 0.513 ( -1.565 -0.904 2.994) 3.497 0.785 ( -6.265 -3.617 -2.081) 7.528 1.380 ( 0.585 0.338 -1.239) 1.412 1.428 ( -1.041 -0.601 -0.780) 1.433 1.483 ( -0.396 -0.229 -0.317) 0.556 1.494 ( 3.337 1.927 1.568) 4.160 1.534 ( -0.371 -0.214 0.014) 0.428 1.554 ( -1.850 -1.068 0.243) 2.150 1.992 ( 11.149 6.437 -0.139) 12.874 2.148 ( 5.389 3.111 0.159) 6.225 2.472 ( 5.351 3.089 0.143) 6.180 8.664 ( -3.884 -2.242 0.139) 4.487 8.734 ( -4.692 -2.709 -0.439) 5.435 9.111 ( 3.161 1.825 -0.465) 3.679 9.114 ( 2.957 1.707 -0.076) 3.416 10.223 ( -0.731 -0.422 -0.375) 0.924 10.313 ( 0.773 0.446 0.511) 1.029 ======================= Grid point 371 (77/100) ======================= q-point: (-0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 1.503 0.868 6.616) 6.840 0.564 ( 4.780 2.760 5.071) 7.495 0.707 ( -0.515 -0.297 -4.263) 4.304 1.376 ( -0.981 -0.566 -2.449) 2.698 1.386 ( -2.551 -1.473 0.194) 2.952 1.481 ( 0.266 0.153 -0.068) 0.314 1.527 ( -0.224 -0.129 -0.146) 0.297 1.530 ( -0.031 -0.018 0.072) 0.081 1.560 ( 2.318 1.338 1.720) 3.181 2.227 ( 7.949 4.589 0.096) 9.179 2.281 ( 5.166 2.983 0.094) 5.966 2.616 ( 6.102 3.523 0.328) 7.054 8.573 ( -3.401 -1.964 0.030) 3.927 8.620 ( -4.493 -2.594 -0.561) 5.218 9.179 ( 2.299 1.327 -0.255) 2.666 9.180 ( 2.326 1.343 -0.081) 2.687 10.208 ( -0.442 -0.255 -0.332) 0.609 10.331 ( 0.731 0.422 0.619) 1.046 ======================= Grid point 372 (78/100) ======================= q-point: (-0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 3.846 2.221 6.557) 7.919 0.653 ( 1.728 0.998 6.628) 6.922 0.749 ( 2.826 1.632 -2.182) 3.926 1.315 ( -2.659 -1.535 -0.094) 3.072 1.340 ( -1.798 -1.038 -2.618) 3.341 1.488 ( 0.182 0.105 -0.043) 0.215 1.532 ( 0.215 0.124 -0.080) 0.261 1.532 ( 0.368 0.212 -0.338) 0.542 1.617 ( 2.221 1.283 0.869) 2.708 2.371 ( 3.930 2.269 0.127) 4.540 2.382 ( 2.991 1.727 0.052) 3.454 2.745 ( 4.118 2.377 0.419) 4.773 8.508 ( -1.875 -1.083 -0.176) 2.172 8.527 ( -2.976 -1.718 -0.540) 3.478 9.220 ( 1.112 0.642 0.066) 1.286 9.223 ( 1.165 0.673 0.030) 1.345 10.202 ( -0.079 -0.045 -0.355) 0.367 10.346 ( 0.495 0.286 0.594) 0.824 ======================= Grid point 374 (79/100) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( -5.294 -2.273 7.357) 9.344 0.688 ( 1.557 -0.189 1.684) 2.301 0.738 ( 4.024 -4.579 -2.402) 6.552 1.304 ( -2.307 2.255 -0.206) 3.233 1.406 ( 2.008 1.882 -1.451) 3.112 1.485 ( -0.076 -0.198 -0.106) 0.237 1.519 ( -0.795 -0.284 0.438) 0.951 1.533 ( 0.303 -0.318 -0.348) 0.560 1.578 ( -1.050 -1.950 1.374) 2.607 2.286 ( -3.384 -5.889 0.164) 6.794 2.301 ( -3.460 -5.629 0.151) 6.609 2.652 ( -3.656 -5.991 0.446) 7.032 8.557 ( 2.291 2.995 -0.159) 3.774 8.586 ( 1.850 4.307 -0.438) 4.708 9.185 ( -1.568 -2.046 0.315) 2.597 9.203 ( -0.642 -1.978 -0.578) 2.158 10.205 ( 0.134 0.320 -0.296) 0.456 10.336 ( -0.377 -0.681 0.617) 0.993 ======================= Grid point 375 (80/100) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 7.365 4.583 0.181) 8.677 0.697 ( -0.282 1.869 -2.558) 3.180 0.794 ( 4.978 -1.651 -1.000) 5.339 1.282 ( -1.253 -0.161 0.249) 1.288 1.431 ( -0.676 1.724 0.212) 1.864 1.462 ( -1.439 -2.169 0.788) 2.719 1.523 ( 1.072 0.208 0.253) 1.121 1.534 ( -0.440 0.404 0.501) 0.780 1.554 ( -0.162 0.281 0.128) 0.348 2.108 ( -8.993 -5.973 0.304) 10.800 2.171 ( -3.111 -6.998 0.145) 7.659 2.506 ( -4.712 -6.235 0.346) 7.823 8.645 ( 3.327 3.471 -0.287) 4.817 8.677 ( 3.097 4.267 -0.110) 5.273 9.124 ( -2.325 -2.516 0.515) 3.464 9.156 ( -1.895 -2.676 -1.061) 3.447 10.215 ( 0.408 0.608 -0.221) 0.765 10.320 ( -0.527 -0.686 0.481) 0.990 ======================= Grid point 376 (81/100) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 2.803 1.131 -2.975) 4.241 0.741 ( -0.065 4.454 -1.796) 4.803 0.923 ( 9.633 4.537 -2.410) 10.917 1.266 ( 1.239 -2.384 1.284) 2.978 1.384 ( -2.901 -5.026 2.267) 6.230 1.435 ( -1.257 1.754 0.318) 2.182 1.508 ( -1.083 -0.518 -0.364) 1.255 1.563 ( 0.130 1.890 -0.167) 1.901 1.573 ( 1.080 2.959 0.755) 3.239 1.867 ( -9.974 -4.852 -0.094) 11.091 2.055 ( -2.213 -5.128 0.127) 5.586 2.373 ( -2.331 -5.918 0.174) 6.363 8.739 ( 2.558 3.367 -0.444) 4.251 8.780 ( 3.400 3.571 0.229) 4.936 9.055 ( -2.064 -2.471 0.603) 3.276 9.082 ( -2.614 -3.037 -1.260) 4.200 10.231 ( 0.525 0.738 -0.155) 0.918 10.303 ( -0.507 -0.664 0.251) 0.873 ======================= Grid point 377 (82/100) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -2.036 1.946 0.918) 2.962 0.720 ( -6.759 3.679 -3.148) 8.314 1.071 ( -1.460 -7.775 1.744) 8.100 1.266 ( 2.613 1.315 -0.598) 2.985 1.352 ( 4.965 1.183 1.150) 5.232 1.423 ( 0.201 -1.848 -0.649) 1.969 1.489 ( -0.999 1.042 -0.150) 1.452 1.568 ( -0.908 0.577 -0.547) 1.207 1.658 ( 2.657 6.396 0.419) 6.938 1.691 ( -4.713 -1.696 -0.096) 5.010 2.003 ( 1.281 -2.261 0.174) 2.605 2.318 ( 2.488 -4.145 0.062) 4.835 8.781 ( -1.367 1.454 -0.249) 2.012 8.851 ( 0.120 1.490 0.251) 1.516 9.016 ( 0.401 -1.679 -0.417) 1.775 9.026 ( 0.604 -0.898 -0.386) 1.149 10.243 ( -0.081 0.409 -0.208) 0.466 10.292 ( 0.081 -0.351 0.201) 0.413 ======================= Grid point 379 (83/100) ======================= q-point: (-0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -8.245 -0.545 -0.240) 8.266 0.621 ( -4.811 6.100 3.139) 8.379 0.866 ( -7.458 -6.119 -0.393) 9.655 1.330 ( 2.977 -2.041 -0.885) 3.716 1.415 ( 2.408 -2.094 0.319) 3.207 1.458 ( 1.869 1.554 -0.696) 2.528 1.495 ( -0.029 1.562 0.208) 1.576 1.550 ( -1.064 0.265 0.068) 1.099 1.596 ( -3.876 -0.245 0.073) 3.885 1.864 ( 10.055 6.927 -0.061) 12.211 2.054 ( 5.616 -0.766 0.202) 5.672 2.376 ( 6.446 -0.987 0.049) 6.521 8.727 ( -4.414 -0.410 0.079) 4.434 8.798 ( -4.619 -1.459 -0.311) 4.854 9.057 ( 3.725 0.470 -0.125) 3.756 9.073 ( 3.393 1.026 -0.455) 3.574 10.234 ( -0.852 -0.169 -0.335) 0.931 10.301 ( 0.818 0.169 0.380) 0.918 ======================= Grid point 380 (84/100) ======================= q-point: (-0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -3.445 -1.755 1.857) 4.289 0.641 ( -1.599 8.316 4.097) 9.407 0.727 ( -3.075 -1.858 -2.813) 4.563 1.335 ( 1.170 -3.277 -1.821) 3.927 1.437 ( -0.683 0.532 0.347) 0.933 1.476 ( 0.844 -0.386 -0.347) 0.990 1.512 ( 0.659 0.081 0.743) 0.996 1.538 ( -1.310 -0.227 0.032) 1.330 1.550 ( -0.074 0.800 0.832) 1.157 2.113 ( 9.542 4.616 0.016) 10.600 2.171 ( 7.789 -0.997 0.213) 7.855 2.510 ( 7.807 0.681 0.214) 7.840 8.636 ( -4.705 -0.414 0.051) 4.724 8.689 ( -5.260 -1.486 -0.444) 5.484 9.129 ( 3.481 0.262 0.163) 3.495 9.147 ( 3.173 1.068 -0.660) 3.413 10.216 ( -0.762 -0.197 -0.319) 0.849 10.319 ( 0.890 0.194 0.534) 1.056 ======================= Grid point 385 (85/100) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 5.745 7.410 -1.791) 9.545 0.759 ( 3.407 2.110 2.680) 4.821 0.800 ( 6.416 3.771 -1.607) 7.614 1.272 ( -3.332 -0.561 -1.592) 3.735 1.386 ( -2.844 -3.716 1.629) 4.955 1.466 ( -1.017 -0.873 -0.578) 1.460 1.513 ( 0.278 0.758 0.050) 0.809 1.560 ( 0.933 0.319 0.006) 0.986 1.592 ( 1.684 3.904 0.701) 4.309 1.965 ( -5.396 -8.818 0.249) 10.341 2.024 ( -2.592 -4.945 -0.017) 5.583 2.359 ( -4.424 -7.449 0.051) 8.664 8.728 ( 2.964 4.253 -0.058) 5.184 8.774 ( 2.085 4.805 -0.251) 5.244 9.062 ( -2.047 -3.396 0.381) 3.983 9.087 ( -1.824 -3.679 -0.929) 4.210 10.231 ( 0.429 0.927 -0.243) 1.050 10.304 ( -0.425 -0.862 0.328) 1.016 ======================= Grid point 386 (86/100) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -0.747 6.059 0.943) 6.177 0.827 ( 1.081 3.973 0.778) 4.190 0.978 ( 5.042 -0.712 -1.267) 5.248 1.234 ( 2.278 0.469 -0.559) 2.392 1.295 ( -2.586 -2.640 1.426) 3.962 1.405 ( -1.515 -4.808 -1.651) 5.305 1.534 ( -0.607 3.066 0.332) 3.143 1.580 ( 0.532 0.442 -0.228) 0.728 1.669 ( 1.583 4.016 0.552) 4.352 1.786 ( -5.712 -3.051 0.091) 6.476 1.971 ( -0.224 -1.192 -0.061) 1.214 2.222 ( -0.347 -8.250 -0.067) 8.258 8.817 ( 1.133 3.926 -0.318) 4.098 8.858 ( 1.848 3.777 0.079) 4.206 8.994 ( -0.975 -3.396 0.240) 3.541 9.012 ( -1.659 -3.449 -0.808) 3.912 10.249 ( 0.287 0.931 -0.144) 0.984 10.287 ( -0.274 -0.848 0.114) 0.898 ======================= Grid point 387 (87/100) ======================= q-point: (-0.56 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -4.646 3.610 2.205) 6.283 0.838 ( -8.551 7.012 -1.127) 11.116 0.896 ( -2.931 -6.805 1.873) 7.642 1.259 ( 1.496 -1.931 -0.132) 2.446 1.348 ( 1.281 -3.900 -0.976) 4.220 1.379 ( 7.346 1.293 -1.320) 7.575 1.543 ( -1.976 2.246 -0.058) 2.992 1.571 ( -1.145 -0.295 0.176) 1.196 1.674 ( -3.794 -0.045 0.320) 3.808 1.783 ( 5.409 3.936 0.203) 6.693 1.970 ( 1.073 -0.394 0.009) 1.143 2.222 ( 7.380 -3.855 -0.098) 8.327 8.811 ( -4.244 1.165 -0.088) 4.402 8.868 ( -3.933 -0.093 -0.194) 3.939 8.988 ( 3.752 -0.567 -0.068) 3.795 9.013 ( 3.490 -0.368 -0.447) 3.538 10.250 ( -0.878 0.158 -0.204) 0.915 10.287 ( 0.819 -0.139 0.165) 0.847 ======================= Grid point 395 (88/100) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -2.307 -4.614 1.945) 5.513 0.824 ( 2.307 4.614 1.945) 5.513 0.973 ( 0.000 -0.000 2.041) 2.041 1.276 ( -1.274 -2.548 -2.285) 3.652 1.276 ( 1.274 2.548 -2.285) 3.652 1.294 ( -0.000 0.000 -0.455) 0.455 1.582 ( -0.165 -0.331 0.077) 0.377 1.582 ( 0.165 0.331 0.077) 0.377 1.707 ( -0.000 -0.000 0.338) 0.338 1.744 ( 0.000 -0.000 0.416) 0.416 2.048 ( -3.319 -6.638 -0.186) 7.424 2.048 ( 3.319 6.638 -0.186) 7.424 8.885 ( -0.000 -0.000 -0.223) 0.223 8.926 ( -0.173 -0.347 -0.181) 0.428 8.926 ( 0.173 0.347 -0.181) 0.428 8.952 ( 0.000 -0.000 -0.205) 0.205 10.269 ( -0.409 -0.817 -0.038) 0.914 10.269 ( 0.409 0.817 -0.038) 0.914 ======================= Grid point 455 (89/100) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.000 0.000 0.000) 0.000 0.694 ( 0.000 -0.000 0.000) 0.000 0.823 ( 0.000 0.000 0.000) 0.000 1.277 ( -0.000 0.000 0.000) 0.000 1.277 ( -0.000 -0.000 0.000) 0.000 1.489 ( -0.000 -0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 -0.000 0.000) 0.000 1.649 ( 0.000 -0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 -0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 -0.000 0.000) 0.000 9.237 ( 0.000 0.000 0.000) 0.000 9.237 ( 0.000 -0.000 0.000) 0.000 10.197 ( 0.000 0.000 0.000) 0.000 10.358 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 457 (90/100) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( -4.689 -2.707 6.076) 8.139 0.663 ( -2.226 -1.285 -3.616) 4.436 0.770 ( -2.379 -1.373 -3.193) 4.212 1.292 ( 1.135 0.655 2.036) 2.421 1.329 ( 3.313 1.913 -1.412) 4.078 1.488 ( -0.167 -0.096 -0.006) 0.193 1.528 ( -0.479 -0.277 0.146) 0.572 1.533 ( -0.097 -0.056 -0.122) 0.166 1.625 ( -1.739 -1.004 0.004) 2.008 2.373 ( -3.909 -2.257 -0.045) 4.514 2.382 ( -3.009 -1.737 0.071) 3.475 2.749 ( -4.142 -2.392 0.035) 4.783 8.509 ( 2.055 1.186 -0.238) 2.385 8.519 ( 2.817 1.627 0.252) 3.263 9.221 ( -1.313 -0.758 0.230) 1.533 9.223 ( -1.128 -0.651 -0.249) 1.326 10.198 ( 0.100 0.058 0.005) 0.116 10.352 ( -0.462 -0.267 -0.001) 0.534 ======================= Grid point 459 (91/100) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -3.221 -1.860 6.645) 7.615 0.609 ( -1.837 -1.061 -5.394) 5.796 0.744 ( -0.042 -0.024 -5.004) 5.004 1.322 ( 1.170 0.675 2.896) 3.196 1.394 ( 1.596 0.921 -0.610) 1.941 1.481 ( -0.339 -0.196 -0.013) 0.392 1.523 ( 0.431 0.249 0.233) 0.549 1.533 ( 0.181 0.104 -0.299) 0.365 1.577 ( -2.139 -1.235 -0.012) 2.470 2.228 ( -8.070 -4.659 0.049) 9.318 2.281 ( -5.141 -2.968 0.098) 5.937 2.618 ( -6.228 -3.596 0.153) 7.193 8.578 ( 3.518 2.031 -0.401) 4.082 8.609 ( 4.421 2.552 0.492) 5.128 9.175 ( -2.398 -1.384 0.394) 2.797 9.182 ( -2.304 -1.330 -0.507) 2.708 10.204 ( 0.415 0.239 0.038) 0.480 10.337 ( -0.742 -0.428 -0.014) 0.857 ======================= Grid point 461 (92/100) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 4.592 2.651 -1.334) 5.467 0.586 ( -0.111 -0.064 -4.617) 4.619 0.790 ( 5.367 3.098 -2.438) 6.659 1.344 ( 0.568 0.328 2.448) 2.534 1.412 ( 0.223 0.129 0.815) 0.854 1.477 ( 0.168 0.097 0.210) 0.286 1.513 ( -3.225 -1.862 -0.287) 3.735 1.540 ( 0.315 0.182 -0.523) 0.637 1.550 ( 1.322 0.763 0.669) 1.667 1.990 ( -11.130 -6.426 0.115) 12.853 2.149 ( -5.342 -3.084 0.065) 6.168 2.472 ( -5.378 -3.105 0.173) 6.213 8.670 ( 3.863 2.230 -0.435) 4.482 8.723 ( 4.738 2.736 0.654) 5.510 9.109 ( -2.896 -1.672 0.434) 3.372 9.113 ( -3.223 -1.861 -0.684) 3.784 10.218 ( 0.707 0.408 0.090) 0.822 10.318 ( -0.818 -0.473 -0.052) 0.946 ======================= Grid point 463 (93/100) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.325 0.188 -1.769) 1.809 0.623 ( 0.928 0.536 -2.136) 2.390 1.041 ( 13.212 7.628 -1.763) 15.358 1.349 ( -8.105 -4.679 1.687) 9.510 1.351 ( 0.068 0.039 0.896) 0.899 1.448 ( -0.309 -0.178 -0.047) 0.359 1.487 ( 0.421 0.243 0.338) 0.592 1.546 ( 0.144 0.083 -0.397) 0.430 1.590 ( 2.055 1.187 1.180) 2.650 1.740 ( -7.669 -4.428 -0.679) 8.881 2.047 ( -2.480 -1.432 0.016) 2.864 2.378 ( -2.103 -1.214 0.066) 2.430 8.748 ( 2.084 1.203 -0.235) 2.418 8.824 ( 3.023 1.745 0.485) 3.524 9.037 ( -2.494 -1.440 -0.501) 2.924 9.048 ( -1.707 -0.986 0.236) 1.985 10.234 ( 0.474 0.274 0.070) 0.551 10.301 ( -0.481 -0.277 -0.050) 0.557 ======================= Grid point 475 (94/100) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( -3.971 -6.877 0.000) 7.941 0.636 ( -0.365 -0.633 0.000) 0.730 0.751 ( -0.171 -0.296 0.000) 0.342 1.302 ( 0.097 0.169 0.000) 0.195 1.391 ( 1.826 3.163 0.000) 3.652 1.484 ( -0.148 -0.256 0.000) 0.295 1.524 ( 0.004 0.006 0.000) 0.007 1.528 ( -0.170 -0.294 0.000) 0.339 1.592 ( -1.067 -1.848 0.000) 2.134 2.288 ( -3.390 -5.872 0.000) 6.780 2.302 ( -3.275 -5.672 0.000) 6.549 2.657 ( -3.530 -6.114 0.000) 7.060 8.557 ( 1.897 3.287 0.000) 3.795 8.581 ( 2.351 4.072 0.000) 4.702 9.190 ( -1.242 -2.151 0.000) 2.484 9.196 ( -1.154 -1.999 0.000) 2.308 10.202 ( 0.185 0.320 0.000) 0.370 10.342 ( -0.399 -0.690 0.000) 0.797 ======================= Grid point 477 (95/100) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 3.087 -0.525 -0.413) 3.159 0.654 ( -0.004 4.714 -0.644) 4.758 0.758 ( 0.910 1.244 -3.002) 3.375 1.300 ( 1.025 -2.150 1.534) 2.833 1.437 ( -0.081 2.319 0.248) 2.333 1.470 ( -0.696 -1.537 0.265) 1.708 1.521 ( -0.117 -0.856 -0.271) 0.905 1.539 ( 1.097 1.115 -0.022) 1.565 1.560 ( -1.021 0.101 0.047) 1.027 2.112 ( -8.923 -5.980 0.098) 10.742 2.173 ( -3.083 -7.115 0.022) 7.754 2.511 ( -4.661 -6.433 0.102) 7.944 8.640 ( 2.947 3.752 -0.274) 4.778 8.680 ( 3.650 4.020 0.367) 5.442 9.133 ( -2.157 -2.553 0.226) 3.350 9.140 ( -2.255 -2.646 -0.336) 3.493 10.213 ( 0.485 0.593 0.040) 0.767 10.325 ( -0.624 -0.746 -0.020) 0.972 ======================= Grid point 479 (96/100) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 4.017 4.526 -1.083) 6.148 0.690 ( -3.140 5.529 -3.337) 7.181 0.880 ( 10.137 4.728 -1.739) 11.320 1.299 ( 1.730 -3.268 1.934) 4.173 1.416 ( -1.204 -4.472 0.726) 4.688 1.441 ( -1.820 0.582 0.633) 2.012 1.501 ( -1.181 -0.100 -0.350) 1.236 1.556 ( -0.124 1.112 -0.413) 1.193 1.590 ( 1.419 3.513 0.702) 3.853 1.865 ( -10.617 -5.021 -0.100) 11.745 2.056 ( -2.162 -5.216 -0.001) 5.647 2.376 ( -2.361 -6.087 0.091) 6.530 8.731 ( 2.496 3.497 -0.339) 4.310 8.789 ( 3.659 3.426 0.562) 5.044 9.062 ( -2.690 -2.942 -0.700) 4.047 9.065 ( -2.159 -2.512 0.458) 3.344 10.230 ( 0.560 0.716 0.075) 0.912 10.305 ( -0.588 -0.718 -0.052) 0.930 ======================= Grid point 481 (97/100) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( -1.581 2.738 0.000) 3.161 0.668 ( -3.793 6.570 -0.000) 7.586 1.092 ( 3.139 -5.438 0.000) 6.279 1.255 ( -0.050 0.086 0.000) 0.099 1.368 ( 0.592 -1.025 0.000) 1.184 1.415 ( 1.573 -2.725 0.000) 3.146 1.488 ( -0.920 1.594 0.000) 1.840 1.562 ( -0.612 1.061 0.000) 1.225 1.663 ( -2.404 4.164 0.000) 4.808 1.689 ( -0.176 0.305 0.000) 0.352 2.005 ( 1.315 -2.278 0.000) 2.631 2.319 ( 2.453 -4.249 0.000) 4.906 8.779 ( -0.960 1.664 0.000) 1.921 8.855 ( -0.590 1.022 0.000) 1.181 9.007 ( 0.726 -1.258 0.000) 1.453 9.026 ( 0.605 -1.048 0.000) 1.210 10.241 ( -0.208 0.360 0.000) 0.415 10.294 ( 0.192 -0.333 0.000) 0.385 ======================= Grid point 497 (98/100) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 5.053 8.752 0.000) 10.106 0.778 ( 3.529 6.113 0.000) 7.059 0.794 ( 1.603 2.776 0.000) 3.205 1.255 ( -1.067 -1.848 0.000) 2.134 1.405 ( -2.297 -3.979 0.000) 4.594 1.457 ( -0.912 -1.580 0.000) 1.825 1.514 ( 0.471 0.816 0.000) 0.942 1.560 ( 0.394 0.682 0.000) 0.787 1.600 ( 2.019 3.497 0.000) 4.038 1.968 ( -5.176 -8.964 0.000) 10.351 2.024 ( -2.822 -4.888 0.000) 5.645 2.360 ( -4.389 -7.601 0.000) 8.777 8.728 ( 2.573 4.457 0.000) 5.146 8.771 ( 2.616 4.531 0.000) 5.232 9.071 ( -1.881 -3.258 0.000) 3.762 9.072 ( -2.139 -3.705 -0.000) 4.278 10.229 ( 0.522 0.905 0.000) 1.045 10.307 ( -0.535 -0.926 0.000) 1.069 ======================= Grid point 499 (99/100) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 0.721 6.971 0.522) 7.028 0.828 ( -3.097 7.866 -0.213) 8.456 0.940 ( 7.584 0.370 -2.380) 7.957 1.242 ( 2.277 -1.370 1.108) 2.879 1.327 ( -1.469 -3.649 1.602) 4.248 1.376 ( -2.299 -5.881 -1.119) 6.413 1.540 ( -0.620 2.977 0.266) 3.053 1.575 ( 0.445 0.710 -0.251) 0.875 1.676 ( 1.703 3.550 0.138) 3.939 1.786 ( -6.037 -2.700 -0.096) 6.614 1.970 ( -0.118 -1.291 -0.021) 1.296 2.221 ( -0.336 -8.365 0.017) 8.372 8.812 ( 0.980 4.068 -0.174) 4.189 8.862 ( 2.260 3.526 0.327) 4.201 8.992 ( -1.921 -3.704 -0.379) 4.190 9.007 ( -0.963 -3.013 0.224) 3.171 10.248 ( 0.307 0.936 0.025) 0.985 10.288 ( -0.308 -0.901 -0.021) 0.953 ======================= Grid point 517 (100/100) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -2.280 -4.561 0.000) 5.099 0.845 ( 2.280 4.561 0.000) 5.099 0.994 ( -0.000 -0.000 0.000) 0.000 1.252 ( -1.098 -2.196 0.000) 2.455 1.252 ( 1.098 2.196 0.000) 2.455 1.289 ( 0.000 -0.000 0.000) 0.000 1.583 ( -0.104 -0.209 0.000) 0.233 1.583 ( 0.104 0.209 0.000) 0.233 1.710 ( -0.000 -0.000 0.000) 0.000 1.749 ( -0.000 -0.000 0.000) 0.000 2.046 ( -3.320 -6.641 0.000) 7.425 2.046 ( 3.320 6.641 0.000) 7.425 8.883 ( -0.000 -0.000 0.000) 0.000 8.925 ( -0.182 -0.364 0.000) 0.407 8.925 ( 0.182 0.364 0.000) 0.407 8.950 ( -0.000 -0.000 0.000) 0.000 10.268 ( -0.444 -0.887 0.000) 0.992 10.268 ( 0.444 0.887 0.000) 0.992 =================== 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 3/14580 10.0 11.692 11.692 10.338 -0.000 -0.000 -0.000 3/14580 20.0 4.892 4.892 3.425 -0.000 -0.000 -0.000 3/14580 30.0 3.167 3.167 1.975 -0.000 -0.000 -0.000 3/14580 40.0 2.390 2.390 1.393 -0.000 -0.000 -0.000 3/14580 50.0 1.931 1.931 1.081 -0.000 -0.000 -0.000 3/14580 60.0 1.622 1.622 0.885 -0.000 -0.000 -0.000 3/14580 70.0 1.399 1.399 0.750 -0.000 -0.000 -0.000 3/14580 80.0 1.231 1.231 0.651 -0.000 -0.000 -0.000 3/14580 90.0 1.099 1.099 0.576 -0.000 -0.000 -0.000 3/14580 100.0 0.993 0.993 0.516 -0.000 -0.000 -0.000 3/14580 110.0 0.905 0.905 0.468 -0.000 -0.000 -0.000 3/14580 120.0 0.832 0.832 0.428 -0.000 -0.000 -0.000 3/14580 130.0 0.770 0.770 0.394 -0.000 -0.000 -0.000 3/14580 140.0 0.717 0.717 0.366 -0.000 -0.000 -0.000 3/14580 150.0 0.670 0.670 0.341 -0.000 -0.000 -0.000 3/14580 160.0 0.629 0.629 0.319 -0.000 -0.000 -0.000 3/14580 170.0 0.593 0.593 0.300 -0.000 -0.000 -0.000 3/14580 180.0 0.561 0.561 0.283 -0.000 -0.000 -0.000 3/14580 190.0 0.532 0.532 0.268 -0.000 -0.000 -0.000 3/14580 200.0 0.506 0.506 0.255 -0.000 -0.000 -0.000 3/14580 210.0 0.482 0.482 0.243 -0.000 -0.000 -0.000 3/14580 220.0 0.461 0.461 0.232 -0.000 -0.000 -0.000 3/14580 230.0 0.441 0.441 0.221 -0.000 -0.000 -0.000 3/14580 240.0 0.423 0.423 0.212 -0.000 -0.000 -0.000 3/14580 250.0 0.406 0.406 0.204 -0.000 -0.000 -0.000 3/14580 260.0 0.391 0.391 0.196 -0.000 -0.000 -0.000 3/14580 270.0 0.377 0.377 0.188 -0.000 -0.000 -0.000 3/14580 280.0 0.363 0.363 0.182 -0.000 -0.000 -0.000 3/14580 290.0 0.351 0.351 0.175 -0.000 -0.000 -0.000 3/14580 300.0 0.339 0.339 0.169 -0.000 -0.000 -0.000 3/14580 310.0 0.329 0.329 0.164 -0.000 -0.000 -0.000 3/14580 320.0 0.318 0.318 0.159 -0.000 -0.000 -0.000 3/14580 330.0 0.309 0.309 0.154 -0.000 -0.000 -0.000 3/14580 340.0 0.300 0.300 0.149 -0.000 -0.000 -0.000 3/14580 350.0 0.291 0.291 0.145 -0.000 -0.000 -0.000 3/14580 360.0 0.283 0.283 0.141 -0.000 -0.000 -0.000 3/14580 370.0 0.276 0.276 0.137 -0.000 -0.000 -0.000 3/14580 380.0 0.269 0.269 0.134 -0.000 -0.000 -0.000 3/14580 390.0 0.262 0.262 0.130 -0.000 -0.000 -0.000 3/14580 400.0 0.255 0.255 0.127 -0.000 -0.000 -0.000 3/14580 410.0 0.249 0.249 0.124 -0.000 -0.000 -0.000 3/14580 420.0 0.243 0.243 0.121 -0.000 -0.000 -0.000 3/14580 430.0 0.238 0.238 0.118 -0.000 -0.000 -0.000 3/14580 440.0 0.232 0.232 0.115 -0.000 -0.000 -0.000 3/14580 450.0 0.227 0.227 0.113 -0.000 -0.000 -0.000 3/14580 460.0 0.222 0.222 0.110 -0.000 -0.000 -0.000 3/14580 470.0 0.218 0.218 0.108 -0.000 -0.000 -0.000 3/14580 480.0 0.213 0.213 0.106 -0.000 -0.000 -0.000 3/14580 490.0 0.209 0.209 0.104 -0.000 -0.000 -0.000 3/14580 500.0 0.205 0.205 0.102 -0.000 -0.000 -0.000 3/14580 510.0 0.201 0.201 0.100 -0.000 -0.000 -0.000 3/14580 520.0 0.197 0.197 0.098 -0.000 -0.000 -0.000 3/14580 530.0 0.193 0.193 0.096 -0.000 -0.000 -0.000 3/14580 540.0 0.189 0.189 0.094 -0.000 -0.000 -0.000 3/14580 550.0 0.186 0.186 0.092 -0.000 -0.000 -0.000 3/14580 560.0 0.183 0.183 0.091 -0.000 -0.000 -0.000 3/14580 570.0 0.180 0.180 0.089 -0.000 -0.000 -0.000 3/14580 580.0 0.176 0.176 0.088 -0.000 -0.000 -0.000 3/14580 590.0 0.173 0.173 0.086 -0.000 -0.000 -0.000 3/14580 600.0 0.171 0.171 0.085 -0.000 -0.000 -0.000 3/14580 610.0 0.168 0.168 0.083 -0.000 -0.000 -0.000 3/14580 620.0 0.165 0.165 0.082 -0.000 -0.000 -0.000 3/14580 630.0 0.163 0.163 0.081 -0.000 -0.000 -0.000 3/14580 640.0 0.160 0.160 0.079 -0.000 -0.000 -0.000 3/14580 650.0 0.158 0.158 0.078 -0.000 -0.000 -0.000 3/14580 660.0 0.155 0.155 0.077 -0.000 -0.000 -0.000 3/14580 670.0 0.153 0.153 0.076 -0.000 -0.000 -0.000 3/14580 680.0 0.151 0.151 0.075 -0.000 -0.000 -0.000 3/14580 690.0 0.148 0.148 0.074 -0.000 -0.000 -0.000 3/14580 700.0 0.146 0.146 0.073 -0.000 -0.000 -0.000 3/14580 710.0 0.144 0.144 0.072 -0.000 -0.000 -0.000 3/14580 720.0 0.142 0.142 0.071 -0.000 -0.000 -0.000 3/14580 730.0 0.140 0.140 0.070 -0.000 -0.000 -0.000 3/14580 740.0 0.138 0.138 0.069 -0.000 -0.000 -0.000 3/14580 750.0 0.137 0.137 0.068 -0.000 -0.000 -0.000 3/14580 760.0 0.135 0.135 0.067 -0.000 -0.000 -0.000 3/14580 770.0 0.133 0.133 0.066 -0.000 -0.000 -0.000 3/14580 780.0 0.131 0.131 0.065 -0.000 -0.000 -0.000 3/14580 790.0 0.130 0.130 0.064 -0.000 -0.000 -0.000 3/14580 800.0 0.128 0.128 0.063 -0.000 -0.000 -0.000 3/14580 810.0 0.127 0.127 0.063 -0.000 -0.000 -0.000 3/14580 820.0 0.125 0.125 0.062 -0.000 -0.000 -0.000 3/14580 830.0 0.123 0.123 0.061 -0.000 -0.000 -0.000 3/14580 840.0 0.122 0.122 0.060 -0.000 -0.000 -0.000 3/14580 850.0 0.121 0.121 0.060 -0.000 -0.000 -0.000 3/14580 860.0 0.119 0.119 0.059 -0.000 -0.000 -0.000 3/14580 870.0 0.118 0.118 0.058 -0.000 -0.000 -0.000 3/14580 880.0 0.116 0.116 0.058 -0.000 -0.000 -0.000 3/14580 890.0 0.115 0.115 0.057 -0.000 -0.000 -0.000 3/14580 900.0 0.114 0.114 0.056 -0.000 -0.000 -0.000 3/14580 910.0 0.113 0.113 0.056 -0.000 -0.000 -0.000 3/14580 920.0 0.111 0.111 0.055 -0.000 -0.000 -0.000 3/14580 930.0 0.110 0.110 0.055 -0.000 -0.000 -0.000 3/14580 940.0 0.109 0.109 0.054 -0.000 -0.000 -0.000 3/14580 950.0 0.108 0.108 0.053 -0.000 -0.000 -0.000 3/14580 960.0 0.107 0.107 0.053 -0.000 -0.000 -0.000 3/14580 970.0 0.106 0.106 0.052 -0.000 -0.000 -0.000 3/14580 980.0 0.105 0.105 0.052 -0.000 -0.000 -0.000 3/14580 990.0 0.104 0.104 0.051 -0.000 -0.000 -0.000 3/14580 1000.0 0.103 0.103 0.051 -0.000 -0.000 -0.000 3/14580 Thermal conductivity related properties were written into "kappa-m9910.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:20:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|