----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:22:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.827645660000000 2.827645660000000 b 2.827645660000000 0.000000000000000 2.827645660000000 c 2.827645660000000 2.827645660000000 0.000000000000000 Atomic positions (fractional): *1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 *2 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.655291320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.655291320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.655291320000000 Atomic positions (fractional): *1 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 1 3 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 1 4 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 1 *5 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 2 6 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 2 7 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 2 8 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.310582640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.310582640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.310582640000000 Atomic positions (fractional): *1 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 1 3 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 1 4 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 1 5 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 1 6 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 1 7 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 1 8 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 1 9 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 1 10 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 1 11 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 1 12 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 1 13 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 1 14 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 1 15 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 1 16 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 1 17 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 1 18 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 1 19 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 1 20 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 1 21 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 1 22 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 1 23 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 1 24 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 1 25 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 1 26 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 1 27 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 1 28 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 1 29 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 1 30 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 1 31 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 1 32 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 1 *33 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 2 34 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 2 35 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 2 36 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 2 37 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 2 38 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 2 39 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 2 40 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 2 41 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 2 42 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 2 43 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 2 44 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 2 45 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 2 46 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 2 47 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 2 48 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 2 49 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 2 50 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 2 51 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 2 52 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 2 53 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 2 54 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 2 55 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 2 56 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 2 57 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 2 58 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 2 59 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 2 60 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 2 61 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 2 62 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 2 63 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 2 64 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5583452 0.0000000 0.0000000 0.0000000 6.5583452 0.0000000 0.0000000 0.0000000 6.5583452 -------------------------- Born effective charges -------------------------- 1 Br -1.4951439 0.0000000 0.0000000 0.0000000 -1.4951439 0.0000000 0.0000000 0.0000000 -1.4951439 2 Ag 1.4951439 0.0000000 0.0000000 0.0000000 1.4951439 0.0000000 0.0000000 0.0000000 1.4951439 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 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: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.009 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.011 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 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: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:22:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:22:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.827645660000000 2.827645660000000 b 2.827645660000000 0.000000000000000 2.827645660000000 c 2.827645660000000 2.827645660000000 0.000000000000000 Atomic positions (fractional): 1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 2 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.310582640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.310582640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.310582640000000 Atomic positions (fractional): 1 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 1 3 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 1 4 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 1 5 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 1 6 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 1 7 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 1 8 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 1 9 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 1 10 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 1 11 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 1 12 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 1 13 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 1 14 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 1 15 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 1 16 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 1 17 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 1 18 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 1 19 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 1 20 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 1 21 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 1 22 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 1 23 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 1 24 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 1 25 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 1 26 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 1 27 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 1 28 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 1 29 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 1 30 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 1 31 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 1 32 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 1 33 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 33 34 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 33 35 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 33 36 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 33 37 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 33 38 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 33 39 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 33 40 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 33 41 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 33 42 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 33 43 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 33 44 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 33 45 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 33 46 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 33 47 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 33 48 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 33 49 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 33 50 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 33 51 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 33 52 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 33 53 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 33 54 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 33 55 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 33 56 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 33 57 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 33 58 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 33 59 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 33 60 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 33 61 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 33 62 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 33 63 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 33 64 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5583452 0.0000000 0.0000000 0.0000000 6.5583452 0.0000000 0.0000000 0.0000000 6.5583452 -------------------------- Born effective charges -------------------------- 1 Br -1.4951439 0.0000000 0.0000000 0.0000000 -1.4951439 0.0000000 0.0000000 0.0000000 -1.4951439 2 Ag 1.4951439 0.0000000 0.0000000 0.0000000 1.4951439 0.0000000 0.0000000 0.0000000 1.4951439 ---------------------------------------------------------------------------- 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] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyz) -0.00000001 (yyz) -0.00000001 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:22:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:22:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.827645660000000 2.827645660000000 b 2.827645660000000 0.000000000000000 2.827645660000000 c 2.827645660000000 2.827645660000000 0.000000000000000 Atomic positions (fractional): 1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 2 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.310582640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.310582640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.310582640000000 Atomic positions (fractional): 1 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 1 3 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 1 4 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 1 5 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 1 6 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 1 7 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 1 8 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 1 9 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 1 10 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 1 11 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 1 12 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 1 13 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 1 14 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 1 15 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 1 16 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 1 17 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 1 18 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 1 19 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 1 20 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 1 21 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 1 22 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 1 23 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 1 24 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 1 25 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 1 26 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 1 27 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 1 28 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 1 29 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 1 30 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 1 31 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 1 32 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 1 33 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 33 34 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 33 35 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 33 36 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 33 37 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 33 38 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 33 39 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 33 40 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 33 41 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 33 42 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 33 43 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 33 44 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 33 45 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 33 46 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 33 47 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 33 48 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 33 49 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 33 50 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 33 51 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 33 52 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 33 53 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 33 54 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 33 55 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 33 56 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 33 57 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 33 58 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 33 59 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 33 60 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 33 61 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 33 62 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 33 63 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 33 64 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5583452 0.0000000 0.0000000 0.0000000 6.5583452 0.0000000 0.0000000 0.0000000 6.5583452 -------------------------- Born effective charges -------------------------- 1 Br -1.4951439 0.0000000 0.0000000 0.0000000 -1.4951439 0.0000000 0.0000000 0.0000000 -1.4951439 2 Ag 1.4951439 0.0000000 0.0000000 0.0000000 1.4951439 0.0000000 0.0000000 0.0000000 1.4951439 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyz) -0.00000001 (yyz) -0.00000001 (yzy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 15 ] 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: 1.17, Number of G-points: 307, Lambda: 0.31 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( -7.321 7.321 7.321) 12.681 0.265 ( -7.321 7.321 7.321) 12.681 0.646 ( -17.780 17.780 17.780) 30.796 2.752 ( 0.797 -0.797 -0.797) 1.380 2.752 ( 0.797 -0.797 -0.797) 1.380 3.882 ( -1.118 1.118 1.118) 1.937 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( -6.613 6.613 6.613) 11.454 0.513 ( -6.613 6.613 6.613) 11.454 1.244 ( -15.894 15.894 15.894) 27.529 2.707 ( 1.830 -1.830 -1.830) 3.169 2.707 ( 1.830 -1.830 -1.830) 3.169 3.937 ( -1.891 1.891 1.891) 3.275 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -5.706 5.706 5.706) 9.883 0.731 ( -5.706 5.706 5.706) 9.883 1.765 ( -13.540 13.540 13.540) 23.452 2.620 ( 3.086 -3.086 -3.086) 5.346 2.620 ( 3.086 -3.086 -3.086) 5.346 4.007 ( -1.970 1.970 1.970) 3.412 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -4.712 4.712 4.712) 8.161 0.915 ( -4.712 4.712 4.712) 8.161 2.202 ( -11.207 11.207 11.207) 19.410 2.490 ( 4.198 -4.198 -4.198) 7.271 2.490 ( 4.198 -4.198 -4.198) 7.271 4.067 ( -1.271 1.271 1.271) 2.202 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -3.626 3.626 3.626) 6.281 1.063 ( -3.626 3.626 3.626) 6.281 2.332 ( 4.581 -4.581 -4.581) 7.934 2.332 ( 4.581 -4.581 -4.581) 7.934 2.557 ( -8.857 8.857 8.857) 15.341 4.093 ( -0.180 0.180 0.180) 0.312 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -2.392 2.392 2.392) 4.144 1.170 ( -2.392 2.392 2.392) 4.144 2.181 ( 3.721 -3.721 -3.721) 6.444 2.181 ( 3.721 -3.721 -3.721) 6.444 2.823 ( -6.035 6.035 6.035) 10.453 4.083 ( 0.598 -0.598 -0.598) 1.035 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -0.870 0.870 0.870) 1.507 1.229 ( -0.870 0.870 0.870) 1.507 2.085 ( 1.471 -1.471 -1.471) 2.548 2.085 ( 1.471 -1.471 -1.471) 2.548 2.972 ( -2.227 2.227 2.227) 3.858 4.062 ( 0.416 -0.416 -0.416) 0.721 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( -0.000 0.000 8.936) 8.936 0.219 ( -0.000 0.000 8.936) 8.936 0.808 ( -0.000 0.000 33.678) 33.678 2.802 ( -0.000 0.000 2.992) 2.992 2.802 ( -0.000 0.000 2.992) 2.992 3.812 ( 0.000 -0.000 -4.234) 4.234 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( -5.482 5.482 6.342) 10.016 0.454 ( -8.377 8.377 6.884) 13.702 1.262 ( -5.590 5.590 29.384) 30.429 2.754 ( 5.646 -5.646 2.423) 8.345 2.820 ( 2.097 -2.097 4.151) 5.102 3.831 ( -5.200 5.200 -4.870) 8.820 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -6.297 6.297 4.130) 9.817 0.723 ( -6.831 6.831 7.851) 12.449 1.729 ( -7.260 7.260 23.265) 25.430 2.622 ( 5.897 -5.897 -1.401) 8.457 2.797 ( 4.468 -4.468 4.803) 7.937 3.912 ( -5.505 5.505 -3.481) 8.528 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -6.072 6.072 2.761) 9.020 0.959 ( -4.298 4.298 9.875) 11.595 2.143 ( -7.354 7.354 17.620) 20.461 2.450 ( 5.136 -5.136 -5.323) 9.005 2.720 ( 6.917 -6.917 4.971) 10.973 3.995 ( -4.321 4.321 -2.393) 6.562 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -5.383 5.383 2.051) 7.885 1.157 ( -1.389 1.389 12.263) 12.419 2.262 ( 3.790 -3.790 -7.745) 9.419 2.491 ( -6.825 6.825 12.570) 15.848 2.590 ( 8.893 -8.893 4.754) 13.445 4.052 ( -2.525 2.525 -1.859) 4.026 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -4.289 4.289 1.848) 6.341 1.307 ( 1.984 -1.984 13.903) 14.184 2.105 ( 1.419 -1.419 -7.359) 7.627 2.421 ( 9.643 -9.643 4.138) 14.252 2.761 ( -5.610 5.610 7.934) 11.220 4.071 ( -0.785 0.785 -1.382) 1.773 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -2.736 2.736 1.966) 4.340 1.374 ( 5.058 -5.058 10.993) 13.115 2.049 ( -1.243 1.243 -0.863) 1.958 2.246 ( 8.414 -8.414 2.996) 12.271 2.934 ( -3.260 3.260 3.140) 5.578 4.064 ( 0.149 -0.149 -0.610) 0.645 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -0.529 0.529 2.207) 2.331 1.331 ( 5.678 -5.678 3.974) 8.960 2.112 ( 4.731 -4.731 1.301) 6.816 2.140 ( -1.655 1.655 9.416) 9.702 2.979 ( 0.384 -0.384 -1.328) 1.435 4.058 ( -0.075 0.075 -0.030) 0.110 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 4.932 -4.932 -1.379) 7.110 1.261 ( 2.322 -2.322 2.303) 4.011 2.068 ( -0.723 0.723 -0.535) 1.154 2.321 ( -0.492 0.492 16.082) 16.097 2.886 ( 4.494 -4.494 -4.378) 7.717 4.065 ( -0.704 0.704 -0.738) 1.239 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 4.296 -4.296 -4.830) 7.761 1.199 ( 4.902 -4.902 1.880) 7.183 2.130 ( -5.451 5.451 -1.762) 7.907 2.523 ( 0.940 -0.940 18.274) 18.323 2.675 ( 8.198 -8.198 -5.621) 12.884 4.065 ( -0.851 0.851 -2.762) 3.012 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 4.093 -4.093 -7.056) 9.126 1.078 ( 6.706 -6.706 1.003) 9.536 2.266 ( -7.652 7.652 -2.166) 11.036 2.371 ( 11.296 -11.296 -6.410) 17.213 2.699 ( 2.523 -2.523 17.850) 18.203 4.035 ( -0.535 0.535 -5.014) 5.071 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 4.388 -4.388 -8.192) 10.277 0.911 ( 8.001 -8.001 0.066) 11.315 1.992 ( 14.527 -14.527 -6.108) 21.433 2.424 ( -7.499 7.499 -1.946) 10.782 2.819 ( 3.619 -3.619 14.534) 15.409 3.976 ( -0.155 0.155 -6.128) 6.132 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 5.255 -5.255 -7.508) 10.565 0.706 ( 9.018 -9.018 -0.504) 12.763 1.545 ( 17.890 -17.890 -4.682) 25.730 2.565 ( -5.956 5.956 -1.207) 8.508 2.868 ( 3.904 -3.904 8.726) 10.326 3.909 ( 0.099 -0.099 -4.696) 4.698 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 6.381 -6.381 0.000) 9.024 0.479 ( 9.784 -9.784 0.000) 13.836 1.053 ( 20.839 -20.839 0.000) 29.471 2.674 ( -3.942 3.942 0.000) 5.575 2.838 ( 2.994 -2.994 0.000) 4.234 3.874 ( 0.332 -0.332 0.000) 0.469 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( -0.000 0.000 7.592) 7.592 0.415 ( -0.000 0.000 7.592) 7.592 1.572 ( -0.000 0.000 30.632) 30.632 2.901 ( -0.000 0.000 5.264) 5.264 2.901 ( -0.000 0.000 5.264) 5.264 3.665 ( 0.000 -0.000 -8.013) 8.013 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -3.350 3.350 5.997) 7.642 0.612 ( -8.106 8.106 6.382) 13.120 1.936 ( -1.718 1.718 26.744) 26.855 2.830 ( 9.310 -9.310 3.434) 13.607 2.940 ( 2.328 -2.328 5.849) 6.712 3.682 ( -7.868 7.868 -6.989) 13.140 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -4.619 4.619 4.424) 7.889 0.900 ( -9.070 9.070 7.230) 14.725 2.268 ( -2.502 2.502 20.516) 20.819 2.606 ( 10.539 -10.539 0.127) 14.905 2.925 ( 4.904 -4.904 5.939) 9.131 3.810 ( -7.784 7.784 -4.193) 11.780 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -4.893 4.893 3.564) 7.784 1.199 ( -7.440 7.440 10.213) 14.664 2.328 ( 7.506 -7.506 -5.919) 12.153 2.563 ( -1.213 1.213 17.533) 17.616 2.848 ( 7.497 -7.497 5.688) 12.031 3.931 ( -5.487 5.487 -2.287) 8.089 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -4.534 4.534 3.277) 7.201 1.483 ( -3.875 3.875 14.422) 15.428 2.086 ( 5.133 -5.133 -7.921) 10.745 2.709 ( 9.642 -9.642 5.170) 14.583 2.780 ( -1.993 1.993 11.895) 12.225 4.011 ( -2.991 2.991 -1.063) 4.362 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -3.629 3.629 3.252) 6.076 1.639 ( 5.435 -5.435 8.957) 11.803 1.991 ( -3.880 3.880 0.548) 5.514 2.522 ( 10.700 -10.700 4.316) 15.736 2.930 ( -1.155 1.155 6.972) 7.160 4.049 ( -1.012 1.012 -0.337) 1.470 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -2.205 2.205 3.213) 4.477 1.502 ( 6.693 -6.693 -2.437) 9.775 2.215 ( -4.843 4.843 14.156) 15.726 2.318 ( 9.917 -9.917 3.024) 14.347 2.993 ( 0.982 -0.982 3.207) 3.494 4.055 ( -0.007 0.007 -0.529) 0.529 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 5.488 -5.488 -5.480) 9.500 1.320 ( -0.113 0.113 3.034) 3.038 2.144 ( 6.593 -6.593 1.358) 9.422 2.497 ( -3.021 3.021 16.847) 17.381 2.960 ( 4.301 -4.301 2.068) 6.424 4.039 ( 0.028 -0.028 -2.291) 2.292 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 4.789 -4.789 -6.585) 9.446 1.322 ( 2.882 -2.882 2.572) 4.820 2.059 ( 0.894 -0.894 -0.200) 1.280 2.698 ( 0.408 -0.408 4.750) 4.785 2.884 ( 6.571 -6.571 13.886) 16.709 3.998 ( -0.466 0.466 -5.426) 5.466 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 4.638 -4.638 -6.363) 9.139 1.244 ( 5.725 -5.725 1.601) 8.253 2.099 ( -4.508 4.508 -0.905) 6.439 2.554 ( 8.621 -8.621 -3.418) 12.661 3.005 ( 4.085 -4.085 19.887) 20.709 3.935 ( -1.136 1.136 -8.125) 8.282 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 5.015 -5.015 -4.482) 8.390 1.099 ( 7.465 -7.465 0.539) 10.570 2.231 ( -7.150 7.150 -0.747) 10.139 2.269 ( 12.523 -12.523 -2.178) 17.843 3.091 ( 5.273 -5.273 12.282) 14.368 3.875 ( -1.573 1.573 -6.686) 7.047 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 5.636 -5.636 0.000) 7.971 0.912 ( 8.494 -8.494 0.000) 12.013 1.921 ( 15.705 -15.705 0.000) 22.210 2.401 ( -7.272 7.272 0.000) 10.285 3.037 ( 5.261 -5.261 0.000) 7.441 3.866 ( -0.982 0.982 0.000) 1.388 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -0.000 0.000 5.929) 5.929 0.574 ( -0.000 0.000 5.929) 5.929 2.218 ( -0.000 0.000 22.816) 22.816 3.041 ( -0.000 0.000 6.344) 6.344 3.041 ( -0.000 0.000 6.344) 6.344 3.457 ( 0.000 -0.000 -8.495) 8.495 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -2.480 2.480 4.867) 5.999 0.751 ( -8.450 8.450 5.342) 13.090 2.439 ( -0.147 0.147 11.970) 11.972 2.919 ( 11.634 -11.634 6.069) 17.537 3.086 ( 2.528 -2.528 6.325) 7.266 3.555 ( -9.817 9.817 -2.310) 14.074 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -3.931 3.931 4.020) 6.860 1.060 ( -11.458 11.458 6.263) 17.373 2.405 ( 5.271 -5.271 -7.675) 10.699 2.845 ( 5.777 -5.777 17.732) 19.523 3.068 ( 5.214 -5.214 5.978) 9.493 3.757 ( -7.687 7.687 0.373) 10.877 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -4.514 4.514 3.639) 7.349 1.422 ( -11.637 11.637 8.341) 18.450 2.133 ( 6.867 -6.867 -11.068) 14.725 2.958 ( 2.666 -2.666 15.750) 16.195 2.981 ( 7.883 -7.883 5.442) 12.406 3.914 ( -4.849 4.849 1.072) 6.940 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -4.331 4.331 3.474) 7.041 1.768 ( -3.539 3.539 5.508) 7.442 1.877 ( -1.336 1.336 -6.588) 6.853 2.827 ( 10.179 -10.179 4.703) 15.144 3.067 ( 2.513 -2.513 12.837) 13.320 4.010 ( -2.353 2.353 0.694) 3.399 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -3.481 3.481 3.216) 5.880 1.570 ( 5.444 -5.444 -9.768) 12.437 2.183 ( -10.174 10.174 9.509) 17.247 2.618 ( 11.511 -11.511 3.667) 16.687 3.139 ( 3.634 -3.634 11.628) 12.713 4.042 ( -0.447 0.447 -0.829) 1.042 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -2.094 2.094 2.719) 4.020 1.340 ( 4.594 -4.594 -9.089) 11.172 2.383 ( 11.060 -11.060 2.330) 15.814 2.504 ( -8.091 8.091 7.158) 13.497 3.177 ( 5.362 -5.362 13.417) 15.411 4.012 ( 0.695 -0.695 -3.774) 3.900 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 4.228 -4.228 -7.232) 9.383 1.383 ( -0.075 0.075 2.013) 2.016 2.172 ( 7.922 -7.922 0.907) 11.240 2.695 ( -3.205 3.205 1.119) 4.669 3.230 ( 5.481 -5.481 18.422) 19.986 3.923 ( 0.855 -0.855 -7.976) 8.067 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 4.329 -4.329 -4.143) 7.392 1.368 ( 3.065 -3.065 1.076) 4.466 2.057 ( 1.846 -1.846 -0.035) 2.610 2.678 ( 3.914 -3.914 -1.225) 5.669 3.336 ( 4.899 -4.899 17.285) 18.622 3.801 ( -0.678 0.678 -10.510) 10.554 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 4.745 -4.745 0.000) 6.710 1.264 ( 6.013 -6.013 0.000) 8.504 2.088 ( -4.172 4.172 0.000) 5.900 2.513 ( 9.011 -9.011 0.000) 12.743 3.315 ( 6.303 -6.303 0.000) 8.913 3.773 ( -2.670 2.670 0.000) 3.777 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -0.000 0.000 4.326) 4.326 0.695 ( -0.000 0.000 4.326) 4.326 2.509 ( 0.000 -0.000 -1.379) 1.379 3.190 ( -0.000 0.000 6.165) 6.165 3.190 ( -0.000 0.000 6.165) 6.165 3.396 ( -0.000 0.000 6.574) 6.574 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -2.301 2.301 3.613) 4.862 0.862 ( -9.304 9.304 4.065) 13.772 2.384 ( 2.990 -2.990 -12.932) 13.606 3.171 ( 5.597 -5.597 11.562) 14.012 3.230 ( 2.617 -2.617 5.670) 6.771 3.622 ( -6.566 6.566 7.913) 12.199 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -3.937 3.937 3.180) 6.412 1.191 ( -13.484 13.484 4.703) 19.640 2.112 ( 4.734 -4.734 -15.881) 17.234 3.200 ( 5.316 -5.316 5.027) 9.044 3.215 ( 3.386 -3.386 12.797) 13.664 3.835 ( -4.527 4.527 5.848) 8.670 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -4.657 4.657 2.924) 7.206 1.583 ( -14.331 14.331 5.244) 20.934 1.815 ( 4.558 -4.558 -15.128) 16.444 3.097 ( 8.028 -8.028 4.269) 12.130 3.295 ( 2.704 -2.704 12.543) 13.114 3.970 ( -2.397 2.397 3.148) 4.626 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -4.468 4.468 2.558) 6.816 1.545 ( 4.018 -4.018 -12.843) 14.044 1.978 ( -13.657 13.657 4.744) 19.888 2.923 ( 10.461 -10.461 3.313) 15.161 3.378 ( 2.994 -2.994 12.882) 13.560 4.021 ( -0.435 0.435 -0.204) 0.648 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -3.545 3.545 1.919) 5.368 1.324 ( 3.543 -3.543 -9.435) 10.683 2.325 ( -11.536 11.536 2.998) 16.588 2.688 ( 11.984 -11.984 2.131) 17.081 3.458 ( 3.600 -3.600 13.999) 14.896 3.984 ( 1.301 -1.301 -4.408) 4.777 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 3.482 -3.482 -4.941) 6.976 1.373 ( -2.123 2.123 1.032) 3.175 2.422 ( 11.661 -11.661 0.886) 16.514 2.577 ( -7.677 7.677 0.782) 10.885 3.544 ( 3.637 -3.637 15.299) 16.140 3.856 ( 2.546 -2.546 -9.585) 10.239 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 3.814 -3.814 0.000) 5.394 1.407 ( -0.110 0.110 0.000) 0.156 2.183 ( 8.406 -8.406 0.000) 11.887 2.697 ( -2.001 2.001 0.000) 2.830 3.611 ( 6.085 -6.085 0.000) 8.606 3.682 ( -0.466 0.466 0.000) 0.660 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -0.000 0.000 2.917) 2.917 0.780 ( -0.000 0.000 2.917) 2.917 2.235 ( 0.000 -0.000 -17.903) 17.903 3.324 ( -0.000 0.000 4.993) 4.993 3.324 ( -0.000 0.000 4.993) 4.993 3.689 ( -0.000 0.000 14.543) 14.543 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -2.436 2.436 2.385) 4.190 0.942 ( -10.219 10.219 2.730) 14.707 1.985 ( 2.147 -2.147 -19.020) 19.261 3.347 ( 2.593 -2.593 4.185) 5.565 3.372 ( 0.568 -0.568 5.844) 5.899 3.869 ( -1.318 1.318 11.172) 11.326 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -4.213 4.213 2.037) 6.296 1.280 ( -14.753 14.753 2.859) 21.059 1.711 ( 2.768 -2.768 -16.826) 17.275 3.299 ( 5.262 -5.262 3.325) 8.151 3.442 ( -0.181 0.181 6.669) 6.674 3.995 ( -0.329 0.329 6.700) 6.716 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -4.919 4.919 1.614) 7.141 1.471 ( 2.606 -2.606 -12.303) 12.843 1.674 ( -15.363 15.363 2.393) 21.858 3.176 ( 8.022 -8.022 2.346) 11.585 3.533 ( -0.474 0.474 7.222) 7.253 4.039 ( 1.153 -1.153 2.254) 2.782 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -4.616 4.616 0.930) 6.594 1.299 ( 2.571 -2.571 -6.319) 7.290 2.047 ( -14.043 14.043 1.292) 19.901 2.977 ( 10.560 -10.560 1.197) 14.982 3.628 ( -0.367 0.367 6.880) 6.900 3.993 ( 2.974 -2.974 -1.738) 4.551 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 2.862 -2.862 0.000) 4.047 1.311 ( -3.590 3.590 0.000) 5.077 2.356 ( -11.395 11.395 0.000) 16.115 2.714 ( 12.132 -12.132 0.000) 17.158 3.691 ( -0.186 0.186 0.000) 0.263 3.874 ( 4.921 -4.921 0.000) 6.960 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -0.000 0.000 1.681) 1.681 0.834 ( -0.000 0.000 1.681) 1.681 1.782 ( 0.000 -0.000 -18.854) 18.854 3.421 ( -0.000 0.000 3.199) 3.199 3.421 ( -0.000 0.000 3.199) 3.199 3.992 ( -0.000 0.000 10.362) 10.362 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -2.625 2.625 1.187) 3.898 0.990 ( -10.889 10.889 1.389) 15.461 1.564 ( 1.087 -1.087 -14.931) 15.010 3.423 ( 2.525 -2.525 2.203) 4.196 3.469 ( -1.289 1.289 2.634) 3.203 4.087 ( 0.664 -0.664 6.680) 6.746 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -4.433 4.433 0.701) 6.309 1.325 ( -15.137 15.137 0.991) 21.430 1.397 ( 1.272 -1.272 -7.983) 8.183 3.353 ( 5.184 -5.184 1.160) 7.423 3.543 ( -2.456 2.456 2.065) 4.041 4.113 ( 1.898 -1.898 2.748) 3.841 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -5.034 5.034 0.000) 7.119 1.311 ( 1.844 -1.844 0.000) 2.608 1.702 ( -15.604 15.604 0.000) 22.068 3.204 ( 8.000 -8.000 0.000) 11.313 3.620 ( -2.625 2.625 0.000) 3.712 4.066 ( 3.168 -3.168 0.000) 4.480 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -0.000 0.000 0.549) 0.549 0.860 ( -0.000 0.000 0.549) 0.549 1.432 ( 0.000 -0.000 -8.840) 8.840 3.472 ( -0.000 0.000 1.096) 1.096 3.472 ( -0.000 0.000 1.096) 1.096 4.159 ( -0.000 0.000 3.634) 3.634 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -2.707 2.707 0.000) 3.828 1.007 ( -11.155 11.155 0.000) 15.776 1.370 ( 0.653 -0.653 0.000) 0.923 3.449 ( 2.490 -2.490 0.000) 3.522 3.500 ( -1.742 1.742 0.000) 2.464 4.167 ( 1.092 -1.092 0.000) 1.544 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -0.000 4.366 6.787) 8.070 0.648 ( -0.000 13.738 6.036) 15.005 1.647 ( -0.000 7.002 26.800) 27.699 2.657 ( 0.000 -14.021 1.343) 14.086 2.937 ( -0.000 2.997 5.265) 6.058 3.804 ( -0.000 6.386 -5.335) 8.321 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( -5.029 4.670 5.291) 8.666 0.886 ( -1.555 11.465 7.038) 13.543 2.032 ( -2.208 6.921 21.829) 23.006 2.485 ( -0.088 -14.410 -1.651) 14.505 2.981 ( 10.096 3.739 5.532) 12.104 3.851 ( -6.049 4.297 -4.219) 8.536 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -5.950 5.028 3.894) 8.709 1.114 ( -1.631 7.217 9.631) 12.145 2.291 ( -0.124 -12.253 -4.133) 12.932 2.369 ( -3.395 6.285 16.140) 17.650 2.923 ( 16.346 2.629 5.010) 17.298 3.931 ( -7.437 2.230 -2.788) 8.250 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -5.156 5.658 2.913) 8.191 1.315 ( -0.784 1.221 13.001) 13.082 2.116 ( -0.156 -6.790 -5.637) 8.826 2.634 ( -3.326 4.094 9.535) 10.897 2.791 ( 18.482 1.201 5.793) 19.406 4.001 ( -5.517 0.845 -1.630) 5.814 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -3.276 6.163 2.216) 7.323 1.447 ( 0.778 -6.174 13.273) 14.659 2.034 ( -0.255 2.096 -2.426) 3.216 2.564 ( 16.628 -3.344 1.950) 17.072 2.861 ( -1.091 4.067 7.602) 8.690 4.041 ( -2.717 0.074 -0.699) 2.806 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -0.557 4.175 1.457) 4.457 1.464 ( 2.659 -5.822 6.927) 9.432 2.122 ( 0.145 6.529 6.842) 9.459 2.342 ( 14.620 -5.465 1.745) 15.705 2.967 ( -0.374 1.476 2.898) 3.274 4.055 ( -0.692 -0.079 -0.156) 0.714 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -0.000 3.528 5.618) 6.634 0.787 ( -0.000 14.215 5.767) 15.340 2.240 ( -0.000 2.070 21.695) 21.794 2.701 ( 0.000 -19.776 2.336) 19.914 3.077 ( -0.000 2.993 6.339) 7.010 3.664 ( -0.000 9.412 -5.513) 10.908 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -3.532 4.246 4.509) 7.129 1.053 ( -3.493 13.954 7.118) 16.049 2.400 ( 0.423 -8.858 -1.600) 9.012 2.561 ( 0.157 -8.309 17.110) 19.022 3.120 ( 11.234 3.458 6.069) 13.229 3.757 ( -7.512 5.711 -2.674) 9.808 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -4.721 4.690 3.701) 7.615 1.354 ( -4.986 10.842 10.179) 15.685 2.173 ( 1.845 -12.180 -6.651) 13.999 2.726 ( -1.194 -1.988 13.166) 13.369 3.057 ( 16.446 2.113 6.746) 17.901 3.884 ( -7.766 2.931 -0.603) 8.322 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -4.542 4.902 3.309) 7.457 1.635 ( -3.901 1.206 12.199) 12.864 1.971 ( 1.075 -1.377 -6.677) 6.901 2.774 ( 5.361 -5.565 3.625) 8.535 3.004 ( 11.626 2.172 11.185) 16.279 3.983 ( -5.007 1.308 0.258) 5.182 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -3.244 4.497 2.966) 6.288 1.620 ( 2.197 -8.884 -2.016) 9.371 2.100 ( -4.025 10.885 9.131) 14.767 2.602 ( 11.918 -8.215 1.344) 14.537 3.055 ( 5.888 0.542 9.564) 11.244 4.036 ( -2.117 0.310 0.001) 2.139 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -0.793 -0.717 0.664) 1.259 1.478 ( 3.796 0.606 -4.021) 5.563 2.337 ( 7.660 -7.286 5.130) 11.751 2.426 ( -0.848 5.195 7.962) 9.544 3.081 ( 6.656 -1.649 8.425) 10.863 4.041 ( -0.192 -0.226 -1.616) 1.643 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 2.083 -6.218 -4.875) 8.171 1.474 ( 6.343 8.656 -0.136) 10.732 2.132 ( 5.743 -10.234 0.517) 11.746 2.660 ( -3.015 5.142 7.518) 9.594 3.071 ( 8.906 -3.616 12.362) 15.659 3.998 ( 0.471 -0.391 -4.691) 4.730 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 3.270 -5.380 -5.394) 8.290 1.449 ( 10.938 3.010 0.023) 11.345 2.031 ( -1.894 -2.174 -0.090) 2.885 2.721 ( 4.483 -0.385 -0.881) 4.584 3.126 ( 6.651 -3.539 19.395) 20.807 3.914 ( -0.140 -0.247 -8.285) 8.290 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 4.219 -4.941 -3.645) 7.450 1.299 ( 10.170 -5.599 -0.313) 11.613 2.110 ( -4.155 8.268 -0.189) 9.255 2.574 ( 12.168 -3.956 -1.322) 12.863 3.221 ( 5.664 -4.816 14.404) 16.210 3.819 ( -2.160 -0.111 -8.362) 8.637 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 5.093 -4.958 0.000) 7.107 1.095 ( 7.883 -10.122 -0.000) 12.830 2.287 ( -3.235 13.489 0.000) 13.872 2.330 ( 17.623 -5.783 0.000) 18.548 3.176 ( 6.326 -5.248 0.000) 8.219 3.795 ( -4.040 -1.723 -0.000) 4.392 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -0.000 3.181 4.201) 5.270 0.917 ( -0.000 15.677 5.166) 16.506 2.455 ( 0.000 -5.891 -5.412) 7.999 2.895 ( -0.000 -13.910 14.569) 20.143 3.226 ( -0.000 2.980 6.157) 6.841 3.606 ( -0.000 8.599 1.775) 8.781 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -3.268 3.994 3.506) 6.238 1.213 ( -4.764 17.471 6.228) 19.150 2.229 ( 1.723 -10.160 -11.512) 15.451 2.947 ( -0.339 -8.580 13.510) 16.008 3.269 ( 10.477 3.354 6.636) 12.847 3.763 ( -6.654 4.153 3.450) 8.569 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -4.836 4.395 3.145) 7.252 1.568 ( -7.257 15.895 7.535) 19.028 1.950 ( 2.581 -7.881 -12.229) 14.776 2.969 ( 1.822 -9.155 7.675) 12.084 3.256 ( 12.188 2.456 9.758) 15.805 3.912 ( -5.851 1.849 2.772) 6.733 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -4.893 4.422 2.888) 7.199 1.665 ( 1.991 -7.159 -10.175) 12.599 1.963 ( -7.212 16.122 6.296) 18.750 2.859 ( 7.560 -10.858 3.828) 13.773 3.281 ( 8.940 0.518 12.066) 15.026 4.002 ( -3.257 0.459 0.818) 3.389 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( -3.357 2.726 1.859) 4.707 1.449 ( 2.747 -2.853 -9.424) 10.223 2.306 ( -7.736 13.330 5.822) 16.475 2.646 ( 10.643 -12.606 2.587) 16.700 3.329 ( 7.658 -1.469 13.306) 15.423 4.017 ( -0.688 -0.571 -2.231) 2.404 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 2.026 -5.013 -5.929) 8.024 1.416 ( 0.605 7.092 -0.169) 7.120 2.381 ( 9.156 -13.522 0.677) 16.345 2.582 ( -4.819 9.310 3.590) 11.081 3.383 ( 7.291 -2.847 15.523) 17.385 3.952 ( 1.255 -1.177 -6.388) 6.616 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 3.192 -4.531 -3.826) 6.735 1.480 ( 4.557 7.106 0.320) 8.448 2.141 ( 5.296 -11.843 0.217) 12.975 2.720 ( -0.377 4.314 0.286) 4.340 3.460 ( 5.862 -3.744 16.667) 18.061 3.816 ( 1.935 -0.633 -10.738) 10.930 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 3.848 -4.592 -0.000) 5.992 1.451 ( 9.669 1.098 0.000) 9.732 2.030 ( -1.596 -2.256 -0.000) 2.763 2.705 ( 6.276 -0.577 0.000) 6.303 3.463 ( 6.109 -6.275 -0.000) 8.758 3.720 ( -0.650 1.909 0.000) 2.016 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -0.000 3.044 2.870) 4.184 1.026 ( -0.000 17.771 4.029) 18.222 2.167 ( 0.000 -5.769 -16.673) 17.643 3.191 ( -0.000 -8.802 9.315) 12.816 3.359 ( -0.000 2.963 4.984) 5.799 3.754 ( -0.000 3.444 9.666) 10.262 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -3.702 3.881 2.390) 5.872 1.339 ( -5.282 20.345 4.374) 21.470 1.888 ( 1.524 -5.856 -16.463) 17.540 3.186 ( 0.863 -8.893 7.165) 11.453 3.422 ( 5.247 3.443 5.880) 8.600 3.899 ( -2.746 0.656 7.170) 7.706 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -5.489 4.277 2.107) 7.271 1.609 ( 0.665 -3.895 -12.621) 13.225 1.721 ( -6.555 18.891 2.556) 20.158 3.110 ( 5.015 -10.009 4.567) 12.091 3.477 ( 5.008 2.357 8.196) 9.890 3.990 ( -2.066 -0.824 3.263) 3.949 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -5.342 4.210 1.722) 7.017 1.395 ( 2.015 -3.495 -10.430) 11.183 2.076 ( -8.569 17.280 2.846) 19.497 2.942 ( 9.082 -11.555 2.786) 14.959 3.551 ( 4.115 0.924 9.989) 10.842 4.000 ( -0.142 -1.961 -1.194) 2.301 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 1.859 -3.637 -4.222) 5.874 1.325 ( -3.156 5.439 -0.241) 6.293 2.375 ( -8.057 12.025 0.953) 14.506 2.702 ( 11.412 -11.846 1.491) 16.516 3.634 ( 3.785 -0.007 10.990) 11.623 3.916 ( 2.170 -3.121 -5.970) 7.077 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 2.794 -3.845 -0.000) 4.753 1.421 ( -0.522 6.525 0.000) 6.546 2.388 ( 7.703 -13.968 -0.000) 15.951 2.620 ( -2.485 8.887 0.000) 9.228 3.713 ( 2.673 1.776 0.000) 3.209 3.743 ( 4.922 -6.072 -0.000) 7.817 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -0.000 2.999 1.667) 3.431 1.104 ( -0.000 19.555 2.552) 19.721 1.744 ( 0.000 -3.097 -17.703) 17.972 3.349 ( 0.000 -5.801 4.610) 7.409 3.457 ( -0.000 2.947 3.192) 4.345 3.987 ( -0.000 -0.559 8.841) 8.859 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -4.233 3.845 1.213) 5.846 1.415 ( -5.226 20.780 1.806) 21.503 1.519 ( 0.834 -1.669 -12.926) 13.060 3.306 ( 2.812 -7.207 3.299) 8.410 3.530 ( 0.094 3.718 3.123) 4.857 4.054 ( 0.223 -2.221 5.117) 5.583 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( -6.009 4.321 0.778) 7.442 1.346 ( 1.282 -2.714 -6.927) 7.549 1.777 ( -7.817 20.703 1.244) 22.164 3.184 ( 6.634 -9.064 1.598) 11.345 3.616 ( -0.656 3.715 3.174) 4.931 4.047 ( 1.547 -3.630 1.305) 4.156 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -5.642 4.796 -0.000) 7.405 1.254 ( 1.769 -2.943 -0.000) 3.434 2.107 ( -8.599 17.186 0.000) 19.217 2.976 ( 9.762 -11.147 -0.000) 14.817 3.690 ( -0.175 3.364 0.000) 3.369 3.970 ( 3.156 -4.930 -0.000) 5.853 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.000 2.987 0.546) 3.037 1.146 ( -0.000 20.582 0.929) 20.603 1.414 ( -0.000 -1.476 -8.397) 8.526 3.420 ( 0.000 -4.384 1.487) 4.629 3.507 ( -0.000 2.938 1.093) 3.135 4.135 ( -0.000 -2.009 3.298) 3.862 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -4.462 3.846 -0.000) 5.891 1.340 ( 0.632 -1.895 -0.000) 1.998 1.447 ( -5.278 22.620 0.000) 23.228 3.345 ( 3.564 -6.431 -0.000) 7.352 3.567 ( -1.655 3.917 0.000) 4.253 4.117 ( 1.088 -3.178 -0.000) 3.359 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -0.000 4.647 3.984) 6.121 1.294 ( -0.000 13.825 8.657) 16.312 2.191 ( 0.000 -13.610 -5.849) 14.813 2.712 ( -0.000 -2.313 14.044) 14.234 3.325 ( -0.000 5.225 6.136) 8.059 3.729 ( -0.000 1.942 -0.401) 1.983 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -3.194 4.740 3.332) 6.616 1.557 ( -1.844 7.344 10.475) 12.925 1.992 ( 0.455 -4.815 -6.473) 8.080 2.807 ( 0.072 -3.942 7.586) 8.550 3.363 ( 13.795 4.345 6.530) 15.869 3.812 ( -8.495 0.436 1.841) 8.703 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -4.924 4.874 2.820) 7.480 1.625 ( -0.683 -9.452 0.334) 9.483 2.041 ( -1.166 14.617 4.348) 15.294 2.777 ( 3.212 -7.580 1.675) 8.401 3.319 ( 14.836 2.710 9.151) 17.641 3.934 ( -6.787 0.457 1.572) 6.982 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -3.872 3.996 1.778) 5.841 1.496 ( -0.828 -6.149 -4.441) 7.630 2.325 ( -2.252 14.243 8.366) 16.671 2.600 ( 8.018 -11.234 -0.613) 13.816 3.301 ( 12.026 1.004 10.583) 16.051 4.006 ( -3.234 0.199 -0.285) 3.253 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -0.000 4.532 2.796) 5.325 1.482 ( -0.000 18.457 6.899) 19.704 1.979 ( 0.000 -8.860 -12.130) 15.021 2.984 ( -0.000 -8.115 9.315) 12.354 3.458 ( -0.000 5.198 4.962) 7.186 3.798 ( -0.000 0.083 5.811) 5.812 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -3.436 4.623 2.322) 6.211 1.669 ( -0.686 -4.851 -6.010) 7.754 1.872 ( -1.183 16.506 1.182) 16.590 2.962 ( 1.792 -9.877 6.142) 11.768 3.518 ( 8.675 4.386 6.160) 11.508 3.891 ( -5.151 -1.103 4.257) 6.773 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -5.235 4.474 1.980) 7.165 1.480 ( 0.407 -5.905 -9.802) 11.451 2.172 ( -3.486 17.706 4.439) 18.583 2.848 ( 5.949 -11.848 4.310) 13.940 3.535 ( 9.312 2.172 8.836) 13.019 3.964 ( -3.844 -0.995 0.490) 4.001 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -0.270 -1.767 -2.584) 3.142 1.361 ( -4.311 2.823 -3.863) 6.440 2.413 ( -3.702 6.412 0.196) 7.407 2.676 ( 9.567 -6.301 5.009) 12.503 3.564 ( 7.890 -0.162 11.281) 13.767 3.961 ( -0.836 -0.928 -3.890) 4.086 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 2.232 -4.411 -3.578) 6.102 1.484 ( -4.696 7.968 -0.107) 9.249 2.291 ( 5.634 -16.070 -0.693) 17.043 2.721 ( 2.443 10.351 2.386) 10.899 3.607 ( 6.294 -2.648 12.627) 14.355 3.872 ( 2.276 -0.203 -8.177) 8.490 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 2.767 -4.558 -0.000) 5.332 1.616 ( 0.945 8.235 0.000) 8.289 2.030 ( 2.939 -14.928 -0.000) 15.215 2.808 ( 3.534 7.244 0.000) 8.060 3.595 ( 4.937 -6.251 -0.000) 7.966 3.766 ( 4.185 2.346 0.000) 4.798 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.000 4.505 1.650) 4.798 1.585 ( -0.000 9.558 -2.688) 9.929 1.677 ( -0.000 7.536 -7.747) 10.808 3.166 ( 0.000 -9.420 6.150) 11.250 3.554 ( -0.000 5.176 3.175) 6.072 3.955 ( -0.000 -2.353 6.386) 6.806 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -3.901 4.602 1.221) 6.156 1.422 ( 0.475 -4.330 -10.518) 11.384 1.946 ( -2.507 21.091 2.586) 21.396 3.093 ( 3.379 -10.610 4.463) 11.996 3.636 ( 2.441 5.044 3.606) 6.664 3.983 ( -0.850 -3.646 3.026) 4.814 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -5.624 4.271 1.114) 7.150 1.272 ( 0.473 -3.127 -5.970) 6.756 2.231 ( -3.903 16.250 0.971) 16.740 2.939 ( 7.859 -10.846 2.379) 13.604 3.711 ( 2.486 3.936 5.109) 6.912 3.949 ( 0.636 -4.279 -1.376) 4.540 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 1.702 -3.902 -0.000) 4.257 1.335 ( -6.486 5.955 -0.000) 8.805 2.410 ( -3.197 2.601 -0.000) 4.121 2.742 ( 9.945 -3.205 0.000) 10.448 3.780 ( 2.494 4.169 0.000) 4.858 3.839 ( 3.151 -6.068 -0.000) 6.838 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 4.506 0.545) 4.539 1.360 ( -0.000 -2.794 -6.951) 7.491 1.688 ( -0.000 23.339 1.154) 23.367 3.268 ( 0.000 -8.455 2.286) 8.759 3.605 ( -0.000 5.163 1.087) 5.276 4.065 ( -0.000 -3.908 2.541) 4.662 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -4.219 4.655 0.000) 6.282 1.282 ( 0.601 -2.999 -0.000) 3.059 1.976 ( -2.579 20.996 0.000) 21.153 3.149 ( 4.198 -9.931 -0.000) 10.782 3.680 ( -0.487 5.511 0.000) 5.533 4.020 ( 1.082 -4.938 -0.000) 5.055 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 0.000 4.576 1.660) 4.867 1.484 ( -0.000 -6.449 -9.528) 11.505 2.133 ( -0.000 18.945 3.863) 19.335 2.918 ( 0.000 -11.206 5.786) 12.612 3.691 ( 0.000 6.234 3.158) 6.988 3.878 ( -0.000 -3.944 4.489) 5.975 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -3.662 4.226 1.198) 5.719 1.313 ( -0.153 -4.761 -7.908) 9.232 2.353 ( -1.273 10.131 0.423) 10.220 2.848 ( 3.998 -7.277 6.282) 10.412 3.743 ( 6.752 2.776 4.977) 8.836 3.903 ( -3.959 -1.915 0.085) 4.398 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 0.000 4.598 0.554) 4.631 1.281 ( -0.000 -3.832 -5.579) 6.768 2.187 ( -0.000 17.467 0.928) 17.492 3.037 ( 0.000 -10.183 3.156) 10.661 3.742 ( -0.000 6.225 1.081) 6.318 3.954 ( -0.000 -5.381 1.699) 5.643 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 8.58e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -4.525 4.507 -0.000) 6.387 1.200 ( 0.573 -3.945 -0.000) 3.986 2.353 ( -1.248 7.277 0.000) 7.383 2.932 ( 4.722 -5.097 -0.000) 6.948 3.818 ( 0.734 6.007 0.000) 6.052 3.889 ( 1.079 -6.069 -0.000) 6.164 =================== 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 3/20250 10.0 35.525 35.525 35.525 0.000 0.000 -0.000 3/20250 20.0 10.809 10.809 10.809 0.000 0.000 -0.000 3/20250 30.0 5.667 5.667 5.667 0.000 0.000 -0.000 3/20250 40.0 3.822 3.822 3.822 0.000 0.000 -0.000 3/20250 50.0 2.908 2.908 2.908 0.000 0.000 -0.000 3/20250 60.0 2.360 2.360 2.360 0.000 0.000 -0.000 3/20250 70.0 1.994 1.994 1.994 0.000 0.000 -0.000 3/20250 80.0 1.729 1.729 1.729 0.000 0.000 -0.000 3/20250 90.0 1.528 1.528 1.528 0.000 0.000 -0.000 3/20250 100.0 1.370 1.370 1.370 0.000 0.000 -0.000 3/20250 110.0 1.242 1.242 1.242 0.000 0.000 -0.000 3/20250 120.0 1.136 1.136 1.136 0.000 0.000 -0.000 3/20250 130.0 1.047 1.047 1.047 0.000 0.000 -0.000 3/20250 140.0 0.971 0.971 0.971 0.000 0.000 -0.000 3/20250 150.0 0.905 0.905 0.905 0.000 0.000 -0.000 3/20250 160.0 0.848 0.848 0.848 0.000 0.000 -0.000 3/20250 170.0 0.798 0.798 0.798 0.000 0.000 -0.000 3/20250 180.0 0.753 0.753 0.753 0.000 0.000 -0.000 3/20250 190.0 0.713 0.713 0.713 0.000 0.000 -0.000 3/20250 200.0 0.677 0.677 0.677 0.000 0.000 -0.000 3/20250 210.0 0.645 0.645 0.645 0.000 0.000 -0.000 3/20250 220.0 0.615 0.615 0.615 0.000 0.000 -0.000 3/20250 230.0 0.589 0.589 0.589 0.000 0.000 -0.000 3/20250 240.0 0.564 0.564 0.564 0.000 0.000 -0.000 3/20250 250.0 0.541 0.541 0.541 0.000 0.000 -0.000 3/20250 260.0 0.520 0.520 0.520 0.000 0.000 -0.000 3/20250 270.0 0.501 0.501 0.501 0.000 0.000 -0.000 3/20250 280.0 0.483 0.483 0.483 0.000 0.000 -0.000 3/20250 290.0 0.466 0.466 0.466 0.000 0.000 -0.000 3/20250 300.0 0.451 0.451 0.451 0.000 0.000 -0.000 3/20250 310.0 0.436 0.436 0.436 0.000 0.000 -0.000 3/20250 320.0 0.423 0.423 0.423 0.000 0.000 -0.000 3/20250 330.0 0.410 0.410 0.410 0.000 0.000 -0.000 3/20250 340.0 0.398 0.398 0.398 0.000 0.000 -0.000 3/20250 350.0 0.386 0.386 0.386 0.000 0.000 -0.000 3/20250 360.0 0.376 0.376 0.376 0.000 0.000 -0.000 3/20250 370.0 0.365 0.365 0.365 0.000 0.000 -0.000 3/20250 380.0 0.356 0.356 0.356 0.000 0.000 -0.000 3/20250 390.0 0.347 0.347 0.347 0.000 0.000 -0.000 3/20250 400.0 0.338 0.338 0.338 0.000 0.000 -0.000 3/20250 410.0 0.330 0.330 0.330 0.000 0.000 -0.000 3/20250 420.0 0.322 0.322 0.322 0.000 0.000 -0.000 3/20250 430.0 0.314 0.314 0.314 0.000 0.000 -0.000 3/20250 440.0 0.307 0.307 0.307 0.000 0.000 -0.000 3/20250 450.0 0.300 0.300 0.300 0.000 0.000 -0.000 3/20250 460.0 0.294 0.294 0.294 0.000 0.000 -0.000 3/20250 470.0 0.288 0.288 0.288 0.000 0.000 -0.000 3/20250 480.0 0.282 0.282 0.282 0.000 0.000 -0.000 3/20250 490.0 0.276 0.276 0.276 0.000 0.000 -0.000 3/20250 500.0 0.270 0.270 0.270 0.000 0.000 -0.000 3/20250 510.0 0.265 0.265 0.265 0.000 0.000 -0.000 3/20250 520.0 0.260 0.260 0.260 0.000 0.000 -0.000 3/20250 530.0 0.255 0.255 0.255 0.000 0.000 -0.000 3/20250 540.0 0.250 0.250 0.250 0.000 0.000 -0.000 3/20250 550.0 0.246 0.246 0.246 0.000 0.000 -0.000 3/20250 560.0 0.241 0.241 0.241 0.000 0.000 -0.000 3/20250 570.0 0.237 0.237 0.237 0.000 0.000 -0.000 3/20250 580.0 0.233 0.233 0.233 0.000 0.000 -0.000 3/20250 590.0 0.229 0.229 0.229 0.000 0.000 -0.000 3/20250 600.0 0.225 0.225 0.225 0.000 0.000 -0.000 3/20250 610.0 0.222 0.222 0.222 0.000 0.000 -0.000 3/20250 620.0 0.218 0.218 0.218 0.000 0.000 -0.000 3/20250 630.0 0.214 0.214 0.214 0.000 0.000 -0.000 3/20250 640.0 0.211 0.211 0.211 0.000 0.000 -0.000 3/20250 650.0 0.208 0.208 0.208 0.000 0.000 -0.000 3/20250 660.0 0.205 0.205 0.205 0.000 0.000 -0.000 3/20250 670.0 0.202 0.202 0.202 0.000 0.000 -0.000 3/20250 680.0 0.199 0.199 0.199 0.000 0.000 -0.000 3/20250 690.0 0.196 0.196 0.196 0.000 0.000 -0.000 3/20250 700.0 0.193 0.193 0.193 0.000 0.000 -0.000 3/20250 710.0 0.190 0.190 0.190 0.000 0.000 -0.000 3/20250 720.0 0.188 0.188 0.188 0.000 0.000 -0.000 3/20250 730.0 0.185 0.185 0.185 0.000 0.000 -0.000 3/20250 740.0 0.183 0.183 0.183 0.000 0.000 -0.000 3/20250 750.0 0.180 0.180 0.180 0.000 0.000 -0.000 3/20250 760.0 0.178 0.178 0.178 0.000 0.000 -0.000 3/20250 770.0 0.175 0.175 0.175 0.000 0.000 -0.000 3/20250 780.0 0.173 0.173 0.173 0.000 0.000 -0.000 3/20250 790.0 0.171 0.171 0.171 0.000 0.000 -0.000 3/20250 800.0 0.169 0.169 0.169 0.000 0.000 -0.000 3/20250 810.0 0.167 0.167 0.167 0.000 0.000 -0.000 3/20250 820.0 0.165 0.165 0.165 0.000 0.000 -0.000 3/20250 830.0 0.163 0.163 0.163 0.000 0.000 -0.000 3/20250 840.0 0.161 0.161 0.161 0.000 0.000 -0.000 3/20250 850.0 0.159 0.159 0.159 0.000 0.000 -0.000 3/20250 860.0 0.157 0.157 0.157 0.000 0.000 -0.000 3/20250 870.0 0.155 0.155 0.155 0.000 0.000 -0.000 3/20250 880.0 0.154 0.154 0.154 0.000 0.000 -0.000 3/20250 890.0 0.152 0.152 0.152 0.000 0.000 -0.000 3/20250 900.0 0.150 0.150 0.150 0.000 0.000 -0.000 3/20250 910.0 0.148 0.148 0.148 0.000 0.000 -0.000 3/20250 920.0 0.147 0.147 0.147 0.000 0.000 -0.000 3/20250 930.0 0.145 0.145 0.145 0.000 0.000 -0.000 3/20250 940.0 0.144 0.144 0.144 0.000 0.000 -0.000 3/20250 950.0 0.142 0.142 0.142 0.000 0.000 -0.000 3/20250 960.0 0.141 0.141 0.141 0.000 0.000 -0.000 3/20250 970.0 0.139 0.139 0.139 0.000 0.000 -0.000 3/20250 980.0 0.138 0.138 0.138 0.000 0.000 -0.000 3/20250 990.0 0.136 0.136 0.136 0.000 0.000 -0.000 3/20250 1000.0 0.135 0.135 0.135 0.000 0.000 -0.000 3/20250 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:22:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|