----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:13:33]------------------------- 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: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.215071215000000 3.215071215000000 b 3.215071215000000 0.000000000000000 3.215071215000000 c 3.215071215000000 3.215071215000000 0.000000000000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 *2 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.430142430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.430142430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.430142430000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 1 3 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 *5 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 2 6 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 2 7 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 2 8 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.860284860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.860284860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.860284860000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 1 6 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 1 7 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 1 8 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 1 9 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 1 10 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 1 11 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 1 12 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 1 13 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 1 14 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 1 15 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 1 16 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 1 17 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 1 18 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 1 19 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 1 20 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 1 21 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 1 22 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 1 23 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 1 24 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 1 25 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 1 26 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 1 27 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 1 28 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 1 29 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 30 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 31 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 32 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 *33 I 0.12500000000000 0.12500000000000 0.37500000000000 126.904 > 2 34 I 0.62500000000000 0.12500000000000 0.37500000000000 126.904 > 2 35 I 0.12500000000000 0.62500000000000 0.37500000000000 126.904 > 2 36 I 0.62500000000000 0.62500000000000 0.37500000000000 126.904 > 2 37 I 0.12500000000000 0.12500000000000 0.87500000000000 126.904 > 2 38 I 0.62500000000000 0.12500000000000 0.87500000000000 126.904 > 2 39 I 0.12500000000000 0.62500000000000 0.87500000000000 126.904 > 2 40 I 0.62500000000000 0.62500000000000 0.87500000000000 126.904 > 2 41 I 0.12500000000000 0.37500000000000 0.12500000000000 126.904 > 2 42 I 0.62500000000000 0.37500000000000 0.12500000000000 126.904 > 2 43 I 0.12500000000000 0.87500000000000 0.12500000000000 126.904 > 2 44 I 0.62500000000000 0.87500000000000 0.12500000000000 126.904 > 2 45 I 0.12500000000000 0.37500000000000 0.62500000000000 126.904 > 2 46 I 0.62500000000000 0.37500000000000 0.62500000000000 126.904 > 2 47 I 0.12500000000000 0.87500000000000 0.62500000000000 126.904 > 2 48 I 0.62500000000000 0.87500000000000 0.62500000000000 126.904 > 2 49 I 0.37500000000000 0.12500000000000 0.12500000000000 126.904 > 2 50 I 0.87500000000000 0.12500000000000 0.12500000000000 126.904 > 2 51 I 0.37500000000000 0.62500000000000 0.12500000000000 126.904 > 2 52 I 0.87500000000000 0.62500000000000 0.12500000000000 126.904 > 2 53 I 0.37500000000000 0.12500000000000 0.62500000000000 126.904 > 2 54 I 0.87500000000000 0.12500000000000 0.62500000000000 126.904 > 2 55 I 0.37500000000000 0.62500000000000 0.62500000000000 126.904 > 2 56 I 0.87500000000000 0.62500000000000 0.62500000000000 126.904 > 2 57 I 0.37500000000000 0.37500000000000 0.37500000000000 126.904 > 2 58 I 0.87500000000000 0.37500000000000 0.37500000000000 126.904 > 2 59 I 0.37500000000000 0.87500000000000 0.37500000000000 126.904 > 2 60 I 0.87500000000000 0.87500000000000 0.37500000000000 126.904 > 2 61 I 0.37500000000000 0.37500000000000 0.87500000000000 126.904 > 2 62 I 0.87500000000000 0.37500000000000 0.87500000000000 126.904 > 2 63 I 0.37500000000000 0.87500000000000 0.87500000000000 126.904 > 2 64 I 0.87500000000000 0.87500000000000 0.87500000000000 126.904 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7098931 0.0000000 0.0000000 0.0000000 5.7098931 0.0000000 0.0000000 0.0000000 5.7098931 -------------------------- Born effective charges -------------------------- 1 Ag 1.2052062 0.0000000 0.0000000 0.0000000 1.2052062 0.0000000 0.0000000 0.0000000 1.2052062 2 I -1.2052062 0.0000000 0.0000000 0.0000000 -1.2052062 0.0000000 0.0000000 0.0000000 -1.2052062 ---------------------------------------------------------------------------- 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: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.008 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.010 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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: 42 Number of blocks in projector: 42 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 26 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (42, 40), data: False |-- (16, 16), data: True |-- (26, 24), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:13:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:36]------------------------- 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: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.215071215000000 3.215071215000000 b 3.215071215000000 0.000000000000000 3.215071215000000 c 3.215071215000000 3.215071215000000 0.000000000000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.860284860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.860284860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.860284860000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 1 6 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 1 7 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 1 8 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 1 9 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 1 10 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 1 11 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 1 12 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 1 13 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 1 14 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 1 15 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 1 16 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 1 17 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 1 18 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 1 19 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 1 20 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 1 21 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 1 22 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 1 23 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 1 24 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 1 25 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 1 26 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 1 27 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 1 28 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 1 29 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 30 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 31 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 32 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 33 I 0.12500000000000 0.12500000000000 0.37500000000000 126.904 > 33 34 I 0.62500000000000 0.12500000000000 0.37500000000000 126.904 > 33 35 I 0.12500000000000 0.62500000000000 0.37500000000000 126.904 > 33 36 I 0.62500000000000 0.62500000000000 0.37500000000000 126.904 > 33 37 I 0.12500000000000 0.12500000000000 0.87500000000000 126.904 > 33 38 I 0.62500000000000 0.12500000000000 0.87500000000000 126.904 > 33 39 I 0.12500000000000 0.62500000000000 0.87500000000000 126.904 > 33 40 I 0.62500000000000 0.62500000000000 0.87500000000000 126.904 > 33 41 I 0.12500000000000 0.37500000000000 0.12500000000000 126.904 > 33 42 I 0.62500000000000 0.37500000000000 0.12500000000000 126.904 > 33 43 I 0.12500000000000 0.87500000000000 0.12500000000000 126.904 > 33 44 I 0.62500000000000 0.87500000000000 0.12500000000000 126.904 > 33 45 I 0.12500000000000 0.37500000000000 0.62500000000000 126.904 > 33 46 I 0.62500000000000 0.37500000000000 0.62500000000000 126.904 > 33 47 I 0.12500000000000 0.87500000000000 0.62500000000000 126.904 > 33 48 I 0.62500000000000 0.87500000000000 0.62500000000000 126.904 > 33 49 I 0.37500000000000 0.12500000000000 0.12500000000000 126.904 > 33 50 I 0.87500000000000 0.12500000000000 0.12500000000000 126.904 > 33 51 I 0.37500000000000 0.62500000000000 0.12500000000000 126.904 > 33 52 I 0.87500000000000 0.62500000000000 0.12500000000000 126.904 > 33 53 I 0.37500000000000 0.12500000000000 0.62500000000000 126.904 > 33 54 I 0.87500000000000 0.12500000000000 0.62500000000000 126.904 > 33 55 I 0.37500000000000 0.62500000000000 0.62500000000000 126.904 > 33 56 I 0.87500000000000 0.62500000000000 0.62500000000000 126.904 > 33 57 I 0.37500000000000 0.37500000000000 0.37500000000000 126.904 > 33 58 I 0.87500000000000 0.37500000000000 0.37500000000000 126.904 > 33 59 I 0.37500000000000 0.87500000000000 0.37500000000000 126.904 > 33 60 I 0.87500000000000 0.87500000000000 0.37500000000000 126.904 > 33 61 I 0.37500000000000 0.37500000000000 0.87500000000000 126.904 > 33 62 I 0.87500000000000 0.37500000000000 0.87500000000000 126.904 > 33 63 I 0.37500000000000 0.87500000000000 0.87500000000000 126.904 > 33 64 I 0.87500000000000 0.87500000000000 0.87500000000000 126.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7098931 0.0000000 0.0000000 0.0000000 5.7098931 0.0000000 0.0000000 0.0000000 5.7098931 -------------------------- Born effective charges -------------------------- 1 Ag 1.2052062 0.0000000 0.0000000 0.0000000 1.2052062 0.0000000 0.0000000 0.0000000 1.2052062 2 I -1.2052062 0.0000000 0.0000000 0.0000000 -1.2052062 0.0000000 0.0000000 0.0000000 -1.2052062 ---------------------------------------------------------------------------- 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: 0.00000008 (xyz) 0.00000008 (xyz) 0.00000008 (xyz) 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 05:13:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.215071215000000 3.215071215000000 b 3.215071215000000 0.000000000000000 3.215071215000000 c 3.215071215000000 3.215071215000000 0.000000000000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.860284860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.860284860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.860284860000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 1 6 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 1 7 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 1 8 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 1 9 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 1 10 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 1 11 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 1 12 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 1 13 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 1 14 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 1 15 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 1 16 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 1 17 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 1 18 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 1 19 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 1 20 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 1 21 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 1 22 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 1 23 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 1 24 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 1 25 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 1 26 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 1 27 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 1 28 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 1 29 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 30 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 31 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 32 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 33 I 0.12500000000000 0.12500000000000 0.37500000000000 126.904 > 33 34 I 0.62500000000000 0.12500000000000 0.37500000000000 126.904 > 33 35 I 0.12500000000000 0.62500000000000 0.37500000000000 126.904 > 33 36 I 0.62500000000000 0.62500000000000 0.37500000000000 126.904 > 33 37 I 0.12500000000000 0.12500000000000 0.87500000000000 126.904 > 33 38 I 0.62500000000000 0.12500000000000 0.87500000000000 126.904 > 33 39 I 0.12500000000000 0.62500000000000 0.87500000000000 126.904 > 33 40 I 0.62500000000000 0.62500000000000 0.87500000000000 126.904 > 33 41 I 0.12500000000000 0.37500000000000 0.12500000000000 126.904 > 33 42 I 0.62500000000000 0.37500000000000 0.12500000000000 126.904 > 33 43 I 0.12500000000000 0.87500000000000 0.12500000000000 126.904 > 33 44 I 0.62500000000000 0.87500000000000 0.12500000000000 126.904 > 33 45 I 0.12500000000000 0.37500000000000 0.62500000000000 126.904 > 33 46 I 0.62500000000000 0.37500000000000 0.62500000000000 126.904 > 33 47 I 0.12500000000000 0.87500000000000 0.62500000000000 126.904 > 33 48 I 0.62500000000000 0.87500000000000 0.62500000000000 126.904 > 33 49 I 0.37500000000000 0.12500000000000 0.12500000000000 126.904 > 33 50 I 0.87500000000000 0.12500000000000 0.12500000000000 126.904 > 33 51 I 0.37500000000000 0.62500000000000 0.12500000000000 126.904 > 33 52 I 0.87500000000000 0.62500000000000 0.12500000000000 126.904 > 33 53 I 0.37500000000000 0.12500000000000 0.62500000000000 126.904 > 33 54 I 0.87500000000000 0.12500000000000 0.62500000000000 126.904 > 33 55 I 0.37500000000000 0.62500000000000 0.62500000000000 126.904 > 33 56 I 0.87500000000000 0.62500000000000 0.62500000000000 126.904 > 33 57 I 0.37500000000000 0.37500000000000 0.37500000000000 126.904 > 33 58 I 0.87500000000000 0.37500000000000 0.37500000000000 126.904 > 33 59 I 0.37500000000000 0.87500000000000 0.37500000000000 126.904 > 33 60 I 0.87500000000000 0.87500000000000 0.37500000000000 126.904 > 33 61 I 0.37500000000000 0.37500000000000 0.87500000000000 126.904 > 33 62 I 0.87500000000000 0.37500000000000 0.87500000000000 126.904 > 33 63 I 0.37500000000000 0.87500000000000 0.87500000000000 126.904 > 33 64 I 0.87500000000000 0.87500000000000 0.87500000000000 126.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7098931 0.0000000 0.0000000 0.0000000 5.7098931 0.0000000 0.0000000 0.0000000 5.7098931 -------------------------- Born effective charges -------------------------- 1 Ag 1.2052062 0.0000000 0.0000000 0.0000000 1.2052062 0.0000000 0.0000000 0.0000000 1.2052062 2 I -1.2052062 0.0000000 0.0000000 0.0000000 -1.2052062 0.0000000 0.0000000 0.0000000 -1.2052062 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000008 (xyz) 0.00000008 (xyz) 0.00000008 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 13 ] 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: 1.03, Number of G-points: 307, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 84 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 3.293 ( -0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( -5.519 5.519 5.519) 9.560 0.211 ( -5.519 5.519 5.519) 9.560 0.604 ( -16.355 16.355 16.355) 28.328 3.311 ( -0.941 0.941 0.941) 1.630 3.311 ( -0.941 0.941 0.941) 1.630 3.710 ( -0.138 0.138 0.138) 0.239 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( -4.140 4.140 4.140) 7.170 0.386 ( -4.140 4.140 4.140) 7.170 1.159 ( -14.384 14.384 14.384) 24.914 3.357 ( -1.546 1.546 1.546) 2.678 3.357 ( -1.546 1.546 1.546) 2.678 3.719 ( -0.352 0.352 0.352) 0.609 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -2.396 2.396 2.396) 4.150 0.503 ( -2.396 2.396 2.396) 4.150 1.626 ( -11.579 11.579 11.579) 20.056 3.416 ( -1.652 1.652 1.652) 2.862 3.416 ( -1.652 1.652 1.652) 2.862 3.736 ( -0.572 0.572 0.572) 0.991 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( -0.863 0.863 0.863) 1.495 0.560 ( -0.863 0.863 0.863) 1.495 1.986 ( -8.434 8.434 8.434) 14.608 3.470 ( -1.337 1.337 1.337) 2.316 3.470 ( -1.337 1.337 1.337) 2.316 3.758 ( -0.611 0.611 0.611) 1.058 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.012 -0.012 -0.012) 0.021 0.573 ( 0.012 -0.012 -0.012) 0.021 2.231 ( -5.183 5.183 5.183) 8.978 3.509 ( -0.817 0.817 0.817) 1.414 3.509 ( -0.817 0.817 0.817) 1.414 3.776 ( -0.407 0.407 0.407) 0.704 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 0.122 -0.122 -0.122) 0.212 0.569 ( 0.122 -0.122 -0.122) 0.212 2.356 ( -1.768 1.768 1.768) 3.061 3.528 ( -0.267 0.267 0.267) 0.463 3.528 ( -0.267 0.267 0.267) 0.463 3.786 ( -0.127 0.127 0.127) 0.220 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( -0.000 0.000 10.964) 10.964 0.281 ( -0.000 0.000 10.964) 10.964 0.626 ( -0.000 0.000 25.704) 25.704 3.323 ( -0.000 0.000 2.451) 2.451 3.323 ( -0.000 0.000 2.451) 2.451 3.706 ( 0.000 -0.000 -0.151) 0.151 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( -1.423 1.423 8.676) 8.907 0.445 ( -1.202 1.202 9.846) 9.991 1.046 ( -9.622 9.622 20.332) 24.465 3.362 ( -0.301 0.301 3.386) 3.413 3.367 ( -0.626 0.626 3.355) 3.470 3.708 ( -0.374 0.374 -0.333) 0.625 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -0.884 0.884 6.089) 6.216 0.561 ( 0.838 -0.838 8.888) 8.966 1.506 ( -10.550 10.550 14.864) 21.061 3.414 ( -0.468 0.468 3.494) 3.556 3.427 ( -0.801 0.801 3.680) 3.850 3.718 ( -0.871 0.871 -0.329) 1.275 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 0.309 -0.309 4.064) 4.087 0.621 ( 2.125 -2.125 7.290) 7.885 1.891 ( -8.631 8.631 10.805) 16.302 3.461 ( -0.441 0.441 2.503) 2.580 3.487 ( -0.504 0.504 3.385) 3.460 3.742 ( -1.124 1.124 0.173) 1.599 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 1.398 -1.398 2.781) 3.412 0.641 ( 2.816 -2.816 6.251) 7.412 2.173 ( -5.753 5.753 7.445) 11.029 3.494 ( -0.558 0.558 1.014) 1.285 3.529 ( 0.041 -0.041 2.627) 2.627 3.772 ( -0.742 0.742 0.832) 1.340 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 1.889 -1.889 2.089) 3.391 0.646 ( 2.843 -2.843 6.266) 7.445 2.340 ( -2.383 2.383 4.177) 5.366 3.514 ( -0.678 0.678 -0.008) 0.959 3.547 ( 0.561 -0.561 1.633) 1.815 3.793 ( -0.031 0.031 1.154) 1.155 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 1.657 -1.657 1.567) 2.818 0.660 ( 2.603 -2.603 7.094) 7.992 2.383 ( 1.224 -1.224 0.596) 1.830 3.527 ( -0.466 0.466 -0.168) 0.680 3.542 ( 0.921 -0.921 0.596) 1.432 3.800 ( 0.569 -0.569 0.998) 1.282 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 1.130 -1.130 0.760) 1.769 0.687 ( 2.833 -2.833 8.039) 8.982 2.297 ( 4.677 -4.677 -3.131) 7.318 3.518 ( 1.169 -1.169 -0.333) 1.687 3.531 ( 0.286 -0.286 0.371) 0.549 3.790 ( 0.919 -0.919 0.274) 1.328 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 1.058 -1.058 -0.460) 1.566 0.708 ( 3.975 -3.975 8.595) 10.270 2.088 ( 7.838 -7.838 -6.592) 12.897 3.479 ( 1.409 -1.409 -0.998) 2.228 3.519 ( 1.535 -1.535 1.156) 2.459 3.764 ( 0.890 -0.890 -0.820) 1.502 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 1.884 -1.884 -1.727) 3.175 0.695 ( 5.885 -5.885 8.659) 12.010 1.767 ( 10.941 -10.941 -9.294) 18.050 3.429 ( 1.638 -1.638 -1.221) 2.618 3.483 ( 2.838 -2.838 1.467) 4.273 3.733 ( 0.412 -0.412 -1.429) 1.544 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 3.480 -3.480 -2.177) 5.381 0.629 ( 7.919 -7.919 7.734) 13.610 1.350 ( 14.194 -14.194 -9.657) 22.276 3.375 ( 1.707 -1.707 -0.879) 2.569 3.422 ( 3.287 -3.287 0.843) 4.724 3.714 ( 0.002 -0.002 -0.914) 0.914 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 5.200 -5.200 0.000) 7.353 0.483 ( 9.187 -9.187 0.000) 12.993 0.894 ( 17.302 -17.302 0.000) 24.468 3.331 ( 1.439 -1.439 0.000) 2.035 3.355 ( 2.546 -2.546 0.000) 3.601 3.709 ( -0.010 0.010 0.000) 0.014 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -0.000 0.000 7.885) 7.885 0.510 ( -0.000 0.000 7.885) 7.885 1.220 ( -0.000 0.000 23.717) 23.717 3.406 ( -0.000 0.000 4.287) 4.287 3.406 ( -0.000 0.000 4.287) 4.287 3.698 ( 0.000 -0.000 -0.637) 0.637 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -0.408 0.408 5.765) 5.794 0.634 ( -2.360 2.360 5.951) 6.823 1.541 ( -3.977 3.977 20.413) 21.174 3.460 ( 0.029 -0.029 4.595) 4.595 3.464 ( -0.320 0.320 4.625) 4.647 3.693 ( -0.515 0.515 -0.902) 1.159 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 0.005 -0.005 3.845) 3.845 0.736 ( -0.321 0.321 5.398) 5.418 1.872 ( -5.344 5.344 15.582) 17.318 3.501 ( 0.668 -0.668 3.204) 3.341 3.525 ( -0.176 0.176 4.317) 4.324 3.710 ( -1.499 1.499 -0.061) 2.121 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 0.837 -0.837 2.694) 2.942 0.782 ( 1.715 -1.715 5.535) 6.043 2.155 ( -4.586 4.586 11.324) 13.050 3.507 ( 0.628 -0.628 0.734) 1.152 3.571 ( 0.344 -0.344 3.524) 3.558 3.758 ( -1.525 1.525 1.425) 2.585 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 1.682 -1.682 2.249) 3.273 0.797 ( 2.578 -2.578 5.989) 7.011 2.352 ( -2.251 2.251 7.641) 8.277 3.499 ( -0.180 0.180 -0.739) 0.782 3.591 ( 0.988 -0.988 2.491) 2.857 3.806 ( -0.611 0.611 1.986) 2.165 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 2.211 -2.211 2.077) 3.754 0.812 ( 2.372 -2.372 6.664) 7.461 2.436 ( 1.122 -1.122 3.833) 4.149 3.503 ( -0.969 0.969 -0.918) 1.650 3.584 ( 1.507 -1.507 1.429) 2.566 3.831 ( 0.442 -0.442 1.829) 1.933 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 2.310 -2.310 1.673) 3.671 0.844 ( 1.919 -1.919 7.250) 7.742 2.388 ( 4.695 -4.695 -0.090) 6.640 3.522 ( -1.131 1.131 -0.160) 1.608 3.556 ( 1.799 -1.799 0.496) 2.592 3.827 ( 1.363 -1.363 1.125) 2.231 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 2.206 -2.206 0.834) 3.230 0.885 ( 2.136 -2.136 7.208) 7.815 2.216 ( 7.889 -7.889 -3.215) 11.610 3.513 ( 1.913 -1.913 -0.152) 2.710 3.547 ( -0.465 0.465 0.852) 1.077 3.793 ( 2.009 -2.009 -0.046) 2.841 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 2.322 -2.322 -0.053) 3.285 0.900 ( 3.317 -3.317 5.531) 7.252 1.945 ( 10.762 -10.762 -4.145) 15.774 3.463 ( 1.942 -1.942 -0.353) 2.769 3.556 ( 1.153 -1.153 1.364) 2.126 3.738 ( 1.680 -1.680 -0.986) 2.572 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 2.872 -2.872 0.000) 4.062 0.838 ( 5.277 -5.277 0.000) 7.463 1.625 ( 13.223 -13.223 0.000) 18.701 3.414 ( 1.901 -1.901 0.000) 2.689 3.511 ( 3.235 -3.235 0.000) 4.575 3.708 ( 0.262 -0.262 0.000) 0.370 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -0.000 0.000 4.219) 4.219 0.654 ( -0.000 0.000 4.219) 4.219 1.753 ( -0.000 0.000 20.764) 20.764 3.519 ( -0.000 0.000 4.981) 4.981 3.519 ( -0.000 0.000 4.981) 4.981 3.672 ( 0.000 -0.000 -1.624) 1.624 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -0.199 0.199 2.604) 2.620 0.734 ( -2.728 2.728 2.564) 4.633 2.005 ( -1.233 1.233 18.149) 18.232 3.561 ( 1.186 -1.186 2.956) 3.398 3.578 ( 0.016 -0.016 4.686) 4.686 3.671 ( -1.595 1.595 -0.409) 2.293 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -0.034 0.034 1.633) 1.634 0.822 ( -2.041 2.041 2.090) 3.564 2.237 ( -1.665 1.665 14.609) 14.798 3.534 ( 1.531 -1.531 -0.791) 2.305 3.625 ( 0.409 -0.409 3.894) 3.936 3.734 ( -2.177 2.177 2.191) 3.778 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.524 -0.524 1.369) 1.557 0.878 ( -0.354 0.354 2.625) 2.673 2.425 ( -0.984 0.984 10.895) 10.983 3.488 ( 0.633 -0.633 -2.108) 2.290 3.649 ( 1.049 -1.049 2.852) 3.215 3.808 ( -1.451 1.451 2.427) 3.178 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 1.317 -1.317 1.410) 2.335 0.909 ( 0.566 -0.566 3.357) 3.451 2.530 ( 1.315 -1.315 6.862) 7.110 3.463 ( -0.770 0.770 -2.041) 2.313 3.643 ( 1.701 -1.701 1.779) 2.993 3.857 ( -0.345 0.345 2.004) 2.063 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 2.060 -2.060 1.261) 3.174 0.938 ( 0.473 -0.473 3.672) 3.732 2.517 ( 4.568 -4.568 2.665) 6.988 3.478 ( -1.879 1.879 -0.955) 2.824 3.612 ( 2.149 -2.149 0.841) 3.153 3.871 ( 0.842 -0.842 1.299) 1.762 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 2.508 -2.508 0.694) 3.614 0.972 ( 0.232 -0.232 2.906) 2.924 2.384 ( 7.520 -7.520 -0.173) 10.636 3.521 ( -1.949 1.949 -0.008) 2.756 3.564 ( 2.294 -2.294 0.195) 3.251 3.847 ( 1.986 -1.986 0.447) 2.844 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 2.573 -2.573 0.000) 3.639 0.980 ( 0.978 -0.978 0.000) 1.383 2.171 ( 9.702 -9.702 0.000) 13.721 3.511 ( 2.186 -2.186 0.000) 3.092 3.560 ( -1.107 1.107 0.000) 1.566 3.791 ( 2.706 -2.706 0.000) 3.827 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -0.000 0.000 1.237) 1.237 0.717 ( -0.000 0.000 1.237) 1.237 2.208 ( -0.000 0.000 17.135) 17.135 3.617 ( 0.000 -0.000 -2.978) 2.978 3.634 ( -0.000 0.000 4.420) 4.420 3.634 ( -0.000 0.000 4.420) 4.420 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -0.399 0.399 0.423) 0.705 0.766 ( -2.982 2.982 0.352) 4.232 2.400 ( 0.004 -0.004 14.691) 14.691 3.553 ( 1.630 -1.630 -2.885) 3.693 3.680 ( 0.281 -0.281 3.659) 3.681 3.713 ( -2.020 2.020 3.027) 4.162 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -0.512 0.512 0.308) 0.787 0.848 ( -3.193 3.193 0.354) 4.529 2.555 ( 0.271 -0.271 11.580) 11.586 3.478 ( 1.280 -1.280 -3.354) 3.811 3.705 ( 0.815 -0.815 2.641) 2.881 3.795 ( -1.999 1.999 2.358) 3.681 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -0.028 0.028 0.498) 0.499 0.917 ( -1.894 1.894 0.851) 2.811 2.653 ( 1.429 -1.429 7.611) 7.874 3.423 ( -0.004 0.004 -2.865) 2.865 3.703 ( 1.482 -1.482 1.579) 2.624 3.859 ( -1.295 1.295 1.607) 2.436 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 0.931 -0.931 0.474) 1.399 0.960 ( -0.837 0.837 1.004) 1.552 2.656 ( 3.799 -3.799 3.011) 6.158 3.419 ( -1.715 1.715 -1.219) 2.715 3.673 ( 2.071 -2.071 0.645) 2.999 3.892 ( -0.209 0.209 0.798) 0.851 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 1.943 -1.943 0.000) 2.748 0.983 ( -0.442 0.442 0.000) 0.624 2.551 ( 6.097 -6.097 0.000) 8.623 3.465 ( -2.432 2.432 0.000) 3.440 3.622 ( 2.374 -2.374 0.000) 3.357 3.887 ( 0.995 -0.995 0.000) 1.407 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 -0.000 -0.299) 0.299 0.725 ( 0.000 -0.000 -0.299) 0.299 2.567 ( -0.000 0.000 12.650) 12.650 3.531 ( 0.000 -0.000 -4.029) 4.029 3.723 ( -0.000 0.000 2.945) 2.945 3.723 ( -0.000 0.000 2.945) 2.945 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -0.712 0.712 -0.330) 1.059 0.763 ( -3.240 3.240 -0.369) 4.597 2.695 ( 0.488 -0.488 9.506) 9.531 3.467 ( 1.206 -1.206 -3.718) 4.091 3.748 ( 0.435 -0.435 1.965) 2.060 3.774 ( -1.613 1.613 1.880) 2.956 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -0.930 0.930 -0.039) 1.316 0.850 ( -3.786 3.786 -0.054) 5.354 2.765 ( 1.170 -1.170 5.122) 5.383 3.401 ( 0.909 -0.909 -2.336) 2.666 3.748 ( 1.010 -1.010 0.926) 1.703 3.835 ( -1.868 1.868 0.892) 2.789 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -0.285 0.285 0.000) 0.402 0.927 ( -2.424 2.424 0.000) 3.429 2.753 ( 2.458 -2.458 0.000) 3.476 3.381 ( -0.522 0.522 0.000) 0.739 3.722 ( 1.623 -1.623 0.000) 2.296 3.879 ( -1.252 1.252 0.000) 1.771 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 0.000 -0.000 -0.325) 0.325 0.715 ( 0.000 -0.000 -0.325) 0.325 2.792 ( -0.000 0.000 5.449) 5.449 3.444 ( 0.000 -0.000 -2.563) 2.563 3.771 ( -0.000 0.000 1.021) 1.021 3.771 ( -0.000 0.000 1.021) 1.021 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -0.859 0.859 0.000) 1.215 0.757 ( -3.361 3.361 0.000) 4.753 2.819 ( 0.609 -0.609 0.000) 0.862 3.412 ( 1.102 -1.102 0.000) 1.559 3.772 ( 0.483 -0.483 0.000) 0.683 3.797 ( -1.523 1.523 0.000) 2.154 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -0.000 -1.676 7.971) 8.145 0.658 ( -0.000 9.047 5.632) 10.657 1.344 ( -0.000 9.464 19.480) 21.657 3.396 ( -0.000 -0.267 3.771) 3.780 3.437 ( -0.000 2.502 4.160) 4.854 3.703 ( 0.000 0.264 -0.523) 0.586 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -1.411 -2.132 6.394) 6.887 0.776 ( 5.259 6.685 4.269) 9.517 1.705 ( -5.461 8.994 15.282) 18.554 3.442 ( -0.608 -0.254 3.614) 3.674 3.509 ( 1.327 2.382 3.677) 4.577 3.710 ( -1.166 0.828 -0.122) 1.435 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -0.619 -2.552 5.372) 5.979 0.809 ( 7.203 3.979 3.538) 8.957 2.031 ( -5.539 7.448 11.175) 14.527 3.485 ( -0.347 0.082 2.426) 2.452 3.546 ( 1.380 0.751 2.338) 2.817 3.748 ( -1.208 1.686 1.106) 2.350 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 0.801 -2.182 4.774) 5.310 0.796 ( 7.370 1.938 3.403) 8.346 2.272 ( -3.156 4.989 7.663) 9.673 3.507 ( -0.009 0.784 0.053) 0.786 3.561 ( 0.639 -0.689 2.362) 2.542 3.793 ( -0.067 1.446 1.649) 2.194 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 2.318 -0.898 3.893) 4.619 0.773 ( 6.316 0.583 4.449) 7.748 2.401 ( 0.349 1.777 4.140) 4.519 3.510 ( -0.706 0.446 -1.148) 1.420 3.570 ( 1.181 -0.483 2.122) 2.476 3.819 ( 0.943 0.527 1.507) 1.854 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -0.000 -1.345 5.426) 5.590 0.755 ( -0.000 6.901 2.512) 7.344 1.803 ( -0.000 4.210 18.507) 18.980 3.498 ( -0.000 -1.310 4.363) 4.555 3.541 ( -0.000 1.526 4.138) 4.411 3.687 ( -0.000 1.157 -0.599) 1.303 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -0.202 -1.173 4.711) 4.859 0.839 ( 1.688 5.018 1.207) 5.430 2.070 ( -2.067 4.320 14.994) 15.740 3.521 ( 0.287 -1.458 1.794) 2.330 3.586 ( 0.763 0.179 3.084) 3.182 3.724 ( -1.086 2.612 1.540) 3.221 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 1.184 -0.746 3.935) 4.177 0.870 ( 2.766 2.031 1.808) 3.878 2.301 ( -1.832 3.611 11.223) 11.931 3.503 ( 0.338 -0.808 -1.172) 1.463 3.613 ( 0.777 -0.719 3.340) 3.503 3.790 ( -0.656 2.296 2.203) 3.249 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 2.936 -0.091 3.084) 4.259 0.876 ( 2.737 -0.113 3.265) 4.262 2.455 ( 0.446 1.502 7.458) 7.621 3.479 ( -0.866 -0.128 -2.075) 2.252 3.625 ( 1.698 -0.804 2.691) 3.282 3.839 ( 0.167 1.043 1.956) 2.223 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 4.437 0.470 2.257) 5.001 0.888 ( 1.776 -0.997 4.495) 4.935 2.494 ( 4.007 -1.668 3.424) 5.528 3.476 ( -2.244 0.251 -1.497) 2.709 3.617 ( 2.823 -0.319 1.688) 3.305 3.856 ( 0.981 -0.392 1.424) 1.773 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 5.346 0.861 1.403) 5.593 0.915 ( 0.634 -1.529 4.735) 5.017 2.403 ( 7.648 -4.739 -0.112) 8.998 3.497 ( -2.462 -0.053 -0.332) 2.485 3.594 ( 3.494 0.532 0.744) 3.612 3.839 ( 1.754 -1.747 0.640) 2.556 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 5.762 1.155 0.435) 5.892 0.938 ( 0.129 -2.842 3.527) 4.531 2.207 ( 10.963 -6.900 -1.724) 13.068 3.509 ( 0.387 -0.633 0.099) 0.749 3.576 ( 1.882 1.080 0.467) 2.220 3.789 ( 2.347 -2.727 -0.180) 3.602 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 5.997 1.398 0.000) 6.158 0.910 ( 1.034 -5.052 -0.000) 5.157 1.953 ( 13.890 -8.104 0.000) 16.081 3.480 ( 3.105 -0.137 0.000) 3.108 3.570 ( 1.527 -0.537 0.000) 1.619 3.728 ( 1.651 -2.304 -0.000) 2.834 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -0.000 0.929 2.545) 2.709 0.785 ( -0.000 4.914 0.234) 4.920 2.218 ( -0.000 1.125 16.033) 16.072 3.557 ( 0.000 -2.582 -0.643) 2.661 3.633 ( -0.000 -0.130 4.000) 4.002 3.702 ( -0.000 3.279 2.200) 3.949 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 1.639 1.873 1.895) 3.128 0.851 ( -1.573 3.666 0.218) 3.995 2.409 ( -0.324 1.051 13.055) 13.101 3.503 ( 0.422 -2.086 -2.628) 3.382 3.672 ( 0.699 -0.469 3.613) 3.710 3.776 ( -0.953 2.884 2.376) 3.857 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 2.737 2.090 1.394) 3.715 0.907 ( -0.835 1.544 1.322) 2.197 2.554 ( 0.609 0.292 9.496) 9.520 3.446 ( -0.525 -1.197 -3.135) 3.397 3.688 ( 1.824 -0.575 2.702) 3.310 3.841 ( -0.847 1.731 1.864) 2.681 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 3.816 1.692 1.200) 4.343 0.942 ( -0.157 0.138 1.999) 2.010 2.613 ( 3.262 -1.838 5.248) 6.446 3.423 ( -2.373 0.010 -2.233) 3.259 3.679 ( 3.018 -0.481 1.618) 3.458 3.879 ( -0.169 0.303 1.251) 1.299 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 4.907 1.157 0.753) 5.097 0.965 ( -0.467 -0.576 1.723) 1.876 2.554 ( 6.534 -4.395 1.419) 8.001 3.448 ( -3.608 0.706 -0.701) 3.742 3.646 ( 3.904 -0.125 0.637) 3.958 3.881 ( 0.808 -1.115 0.566) 1.488 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 5.646 0.857 0.000) 5.711 0.975 ( -0.938 -1.403 -0.000) 1.688 2.401 ( 9.245 -6.116 0.000) 11.084 3.494 ( -3.092 0.240 -0.000) 3.101 3.603 ( 4.007 0.607 0.000) 4.053 3.847 ( 1.860 -2.300 -0.000) 2.958 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -0.000 3.028 0.525) 3.073 0.778 ( -0.000 3.967 -0.543) 4.004 2.560 ( -0.000 -0.422 12.209) 12.217 3.496 ( 0.000 -2.385 -3.635) 4.348 3.722 ( -0.000 -0.160 3.093) 3.098 3.762 ( -0.000 2.638 2.238) 3.459 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 2.304 3.622 0.204) 4.298 0.856 ( -2.980 3.908 0.150) 4.917 2.677 ( 0.504 -0.798 8.819) 8.870 3.422 ( -0.008 -2.127 -3.535) 4.125 3.743 ( 1.520 -0.108 2.143) 2.630 3.823 ( -1.418 2.149 1.387) 2.925 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 2.782 3.143 0.317) 4.210 0.928 ( -1.821 2.427 0.442) 3.066 2.727 ( 2.089 -1.814 4.260) 5.080 3.376 ( -1.541 -0.964 -2.032) 2.726 3.734 ( 2.713 -0.205 0.998) 2.898 3.873 ( -1.300 1.152 0.692) 1.869 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 3.829 2.153 0.000) 4.393 0.966 ( -0.841 0.715 -0.000) 1.104 2.680 ( 4.517 -3.381 0.000) 5.642 3.392 ( -3.274 0.379 -0.000) 3.296 3.699 ( 3.559 -0.298 0.000) 3.571 3.894 ( -0.386 -0.024 -0.000) 0.387 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 0.000 3.916 -0.192) 3.920 0.770 ( -0.000 4.089 -0.164) 4.093 2.779 ( -0.000 -1.006 5.355) 5.449 3.413 ( 0.000 -2.227 -2.497) 3.346 3.774 ( 0.000 0.182 1.159) 1.173 3.798 ( -0.000 1.928 0.756) 2.071 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 2.215 4.043 0.000) 4.610 0.858 ( -3.122 4.364 0.000) 5.366 2.793 ( 0.850 -1.433 -0.000) 1.666 3.370 ( -0.286 -2.059 -0.000) 2.079 3.769 ( 1.979 0.161 0.000) 1.986 3.839 ( -1.768 1.766 -0.000) 2.499 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( -0.000 -0.662 5.215) 5.257 0.906 ( -0.000 4.359 -0.949) 4.461 2.277 ( -0.000 3.928 12.939) 13.522 3.508 ( 0.000 -1.310 -1.441) 1.947 3.623 ( -0.000 -0.719 3.607) 3.678 3.780 ( -0.000 3.167 2.357) 3.948 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 1.164 -0.451 4.881) 5.038 0.928 ( 1.301 2.520 -0.493) 2.879 2.460 ( 0.048 3.220 9.916) 10.426 3.465 ( -0.280 -1.015 -3.206) 3.374 3.657 ( 0.752 -0.713 3.906) 4.041 3.840 ( -0.029 2.287 1.700) 2.850 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 2.559 -0.170 3.867) 4.640 0.931 ( 1.702 0.773 0.928) 2.087 2.573 ( 2.455 1.324 6.291) 6.881 3.427 ( -1.686 -0.429 -3.178) 3.623 3.678 ( 1.976 -0.291 3.195) 3.768 3.872 ( 0.386 0.817 0.966) 1.322 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 1.915 2.694) 3.305 0.882 ( -0.000 4.088 -0.728) 4.152 2.561 ( -0.000 0.792 10.468) 10.498 3.440 ( 0.000 -2.027 -3.715) 4.232 3.715 ( 0.000 -0.426 3.519) 3.544 3.827 ( -0.000 2.564 1.414) 2.928 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 2.650 2.202 1.737) 3.858 0.929 ( -0.917 2.042 0.597) 2.317 2.667 ( 1.185 0.138 6.927) 7.028 3.379 ( -1.049 -1.336 -3.513) 3.902 3.740 ( 1.664 -0.173 2.737) 3.208 3.867 ( -0.553 1.406 0.599) 1.625 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 3.734 1.839 1.002) 4.281 0.956 ( -0.296 -0.127 0.822) 0.883 2.686 ( 4.228 -1.417 2.715) 5.221 3.363 ( -3.101 -0.021 -1.675) 3.524 3.735 ( 3.198 0.186 1.351) 3.477 3.886 ( -0.349 -0.109 0.209) 0.421 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 4.669 1.112 0.000) 4.800 0.954 ( -0.547 -1.762 -0.000) 1.845 2.604 ( 7.476 -2.733 0.000) 7.959 3.405 ( -4.038 0.894 -0.000) 4.136 3.703 ( 3.976 0.478 0.000) 4.005 3.876 ( 0.558 -1.447 -0.000) 1.551 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -0.000 3.829 0.348) 3.845 0.877 ( 0.000 4.174 0.206) 4.179 2.753 ( -0.000 -0.998 4.774) 4.877 3.356 ( 0.000 -2.154 -2.481) 3.286 3.778 ( 0.000 0.158 1.552) 1.560 3.846 ( -0.000 1.809 0.251) 1.826 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 3.043 3.253 0.000) 4.455 0.940 ( -1.492 2.102 0.000) 2.578 2.758 ( 1.779 -1.256 0.000) 2.178 3.329 ( -1.593 -1.179 -0.000) 1.981 3.775 ( 2.368 0.274 0.000) 2.384 3.872 ( -1.134 0.849 -0.000) 1.417 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -0.000 0.337 1.862) 1.892 0.948 ( 0.000 1.463 -0.199) 1.476 2.741 ( -0.000 0.110 3.386) 3.388 3.321 ( 0.000 -0.628 -2.305) 2.389 3.779 ( 0.000 -0.071 2.065) 2.066 3.876 ( -0.000 0.584 -0.382) 0.698 =================== 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 3/13182 10.0 201.479 201.479 201.479 0.000 -0.000 -0.000 3/13182 20.0 92.055 92.055 92.055 0.000 -0.000 -0.000 3/13182 30.0 51.671 51.671 51.671 0.000 -0.000 -0.000 3/13182 40.0 33.929 33.929 33.929 0.000 -0.000 -0.000 3/13182 50.0 25.007 25.007 25.007 0.000 -0.000 -0.000 3/13182 60.0 19.837 19.837 19.837 0.000 -0.000 -0.000 3/13182 70.0 16.493 16.493 16.493 0.000 -0.000 -0.000 3/13182 80.0 14.151 14.151 14.151 0.000 -0.000 -0.000 3/13182 90.0 12.415 12.415 12.415 0.000 -0.000 -0.000 3/13182 100.0 11.074 11.074 11.074 0.000 -0.000 -0.000 3/13182 110.0 10.004 10.004 10.004 0.000 -0.000 -0.000 3/13182 120.0 9.128 9.128 9.128 0.000 -0.000 -0.000 3/13182 130.0 8.398 8.398 8.398 0.000 -0.000 -0.000 3/13182 140.0 7.779 7.779 7.779 0.000 -0.000 -0.000 3/13182 150.0 7.246 7.246 7.246 0.000 -0.000 -0.000 3/13182 160.0 6.784 6.784 6.784 0.000 -0.000 -0.000 3/13182 170.0 6.378 6.378 6.378 0.000 -0.000 -0.000 3/13182 180.0 6.019 6.019 6.019 0.000 -0.000 -0.000 3/13182 190.0 5.698 5.698 5.698 0.000 -0.000 -0.000 3/13182 200.0 5.411 5.411 5.411 0.000 -0.000 -0.000 3/13182 210.0 5.151 5.151 5.151 0.000 -0.000 -0.000 3/13182 220.0 4.916 4.916 4.916 0.000 -0.000 -0.000 3/13182 230.0 4.701 4.701 4.701 0.000 -0.000 -0.000 3/13182 240.0 4.505 4.505 4.505 0.000 -0.000 -0.000 3/13182 250.0 4.324 4.324 4.324 0.000 -0.000 -0.000 3/13182 260.0 4.158 4.158 4.158 0.000 -0.000 -0.000 3/13182 270.0 4.004 4.004 4.004 0.000 -0.000 -0.000 3/13182 280.0 3.861 3.861 3.861 0.000 -0.000 -0.000 3/13182 290.0 3.728 3.728 3.728 0.000 -0.000 -0.000 3/13182 300.0 3.603 3.603 3.603 0.000 -0.000 -0.000 3/13182 310.0 3.487 3.487 3.487 0.000 -0.000 -0.000 3/13182 320.0 3.379 3.379 3.379 0.000 -0.000 -0.000 3/13182 330.0 3.276 3.276 3.276 0.000 -0.000 -0.000 3/13182 340.0 3.180 3.180 3.180 0.000 -0.000 -0.000 3/13182 350.0 3.090 3.090 3.090 0.000 -0.000 -0.000 3/13182 360.0 3.004 3.004 3.004 0.000 -0.000 -0.000 3/13182 370.0 2.923 2.923 2.923 0.000 -0.000 -0.000 3/13182 380.0 2.846 2.846 2.846 0.000 -0.000 -0.000 3/13182 390.0 2.774 2.774 2.774 0.000 -0.000 -0.000 3/13182 400.0 2.705 2.705 2.705 0.000 -0.000 -0.000 3/13182 410.0 2.639 2.639 2.639 0.000 -0.000 -0.000 3/13182 420.0 2.576 2.576 2.576 0.000 -0.000 -0.000 3/13182 430.0 2.517 2.517 2.517 0.000 -0.000 -0.000 3/13182 440.0 2.460 2.460 2.460 0.000 -0.000 -0.000 3/13182 450.0 2.405 2.405 2.405 0.000 -0.000 -0.000 3/13182 460.0 2.353 2.353 2.353 0.000 -0.000 -0.000 3/13182 470.0 2.303 2.303 2.303 0.000 -0.000 -0.000 3/13182 480.0 2.255 2.255 2.255 0.000 -0.000 -0.000 3/13182 490.0 2.210 2.210 2.210 0.000 -0.000 -0.000 3/13182 500.0 2.166 2.166 2.166 0.000 -0.000 -0.000 3/13182 510.0 2.123 2.123 2.123 0.000 -0.000 -0.000 3/13182 520.0 2.083 2.083 2.083 0.000 -0.000 -0.000 3/13182 530.0 2.043 2.043 2.043 0.000 -0.000 -0.000 3/13182 540.0 2.006 2.006 2.006 0.000 -0.000 -0.000 3/13182 550.0 1.969 1.969 1.969 0.000 -0.000 -0.000 3/13182 560.0 1.934 1.934 1.934 0.000 -0.000 -0.000 3/13182 570.0 1.901 1.901 1.901 0.000 -0.000 -0.000 3/13182 580.0 1.868 1.868 1.868 0.000 -0.000 -0.000 3/13182 590.0 1.836 1.836 1.836 0.000 -0.000 -0.000 3/13182 600.0 1.806 1.806 1.806 0.000 -0.000 -0.000 3/13182 610.0 1.776 1.776 1.776 0.000 -0.000 -0.000 3/13182 620.0 1.748 1.748 1.748 0.000 -0.000 -0.000 3/13182 630.0 1.720 1.720 1.720 0.000 -0.000 -0.000 3/13182 640.0 1.693 1.693 1.693 0.000 -0.000 -0.000 3/13182 650.0 1.668 1.668 1.668 0.000 -0.000 -0.000 3/13182 660.0 1.642 1.642 1.642 0.000 -0.000 -0.000 3/13182 670.0 1.618 1.618 1.618 0.000 -0.000 -0.000 3/13182 680.0 1.594 1.594 1.594 0.000 -0.000 -0.000 3/13182 690.0 1.571 1.571 1.571 0.000 -0.000 -0.000 3/13182 700.0 1.549 1.549 1.549 0.000 -0.000 -0.000 3/13182 710.0 1.527 1.527 1.527 0.000 -0.000 -0.000 3/13182 720.0 1.506 1.506 1.506 0.000 -0.000 -0.000 3/13182 730.0 1.485 1.485 1.485 0.000 -0.000 -0.000 3/13182 740.0 1.465 1.465 1.465 0.000 -0.000 -0.000 3/13182 750.0 1.446 1.446 1.446 0.000 -0.000 -0.000 3/13182 760.0 1.427 1.427 1.427 0.000 -0.000 -0.000 3/13182 770.0 1.409 1.409 1.409 0.000 -0.000 -0.000 3/13182 780.0 1.391 1.391 1.391 0.000 -0.000 -0.000 3/13182 790.0 1.373 1.373 1.373 0.000 -0.000 -0.000 3/13182 800.0 1.356 1.356 1.356 0.000 -0.000 -0.000 3/13182 810.0 1.339 1.339 1.339 0.000 -0.000 -0.000 3/13182 820.0 1.323 1.323 1.323 0.000 -0.000 -0.000 3/13182 830.0 1.307 1.307 1.307 0.000 -0.000 -0.000 3/13182 840.0 1.292 1.292 1.292 0.000 -0.000 -0.000 3/13182 850.0 1.276 1.276 1.276 0.000 -0.000 -0.000 3/13182 860.0 1.262 1.262 1.262 0.000 -0.000 -0.000 3/13182 870.0 1.247 1.247 1.247 0.000 -0.000 -0.000 3/13182 880.0 1.233 1.233 1.233 0.000 -0.000 -0.000 3/13182 890.0 1.219 1.219 1.219 0.000 -0.000 -0.000 3/13182 900.0 1.206 1.206 1.206 0.000 -0.000 -0.000 3/13182 910.0 1.193 1.193 1.193 0.000 -0.000 -0.000 3/13182 920.0 1.180 1.180 1.180 0.000 -0.000 -0.000 3/13182 930.0 1.167 1.167 1.167 0.000 -0.000 -0.000 3/13182 940.0 1.155 1.155 1.155 0.000 -0.000 -0.000 3/13182 950.0 1.143 1.143 1.143 0.000 -0.000 -0.000 3/13182 960.0 1.131 1.131 1.131 0.000 -0.000 -0.000 3/13182 970.0 1.119 1.119 1.119 0.000 -0.000 -0.000 3/13182 980.0 1.108 1.108 1.108 0.000 -0.000 -0.000 3/13182 990.0 1.097 1.097 1.097 0.000 -0.000 -0.000 3/13182 1000.0 1.086 1.086 1.086 0.000 -0.000 -0.000 3/13182 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:14:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|