----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:13:04]------------------------- 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 3.521002170000000 3.521002170000000 b 3.521002170000000 0.000000000000000 3.521002170000000 c 3.521002170000000 3.521002170000000 0.000000000000000 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.042004340000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.042004340000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.042004340000001 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 1 3 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 *5 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 2 6 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 2 7 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 2 8 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.084008680000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.084008680000002 0.000000000000000 c 0.000000000000000 0.000000000000000 14.084008680000002 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 6 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 7 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 1 8 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 13 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 1 14 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 15 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 1 16 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 17 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 1 18 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 1 19 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 1 20 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 1 21 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 1 22 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 1 23 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 1 24 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 1 25 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 26 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 27 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 28 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 29 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 30 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 31 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 32 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 *33 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 2 34 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 2 35 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 2 36 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 2 37 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 2 38 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 2 39 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 2 40 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 2 41 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 2 42 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 2 43 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 2 44 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 2 45 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 2 46 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 2 47 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 2 48 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 2 49 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 2 50 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 2 51 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 2 52 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 2 53 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 2 54 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 2 55 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 2 56 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 2 57 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 2 58 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 2 59 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 2 60 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 2 61 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 2 62 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 2 63 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 2 64 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9316120 0.0000000 0.0000000 0.0000000 2.9316120 0.0000000 0.0000000 0.0000000 2.9316120 -------------------------- Born effective charges -------------------------- 1 K 1.1398103 0.0000000 0.0000000 0.0000000 1.1398103 0.0000000 0.0000000 0.0000000 1.1398103 2 I -1.1398103 0.0000000 0.0000000 0.0000000 -1.1398103 0.0000000 0.0000000 0.0000000 -1.1398103 ---------------------------------------------------------------------------- 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: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007 --------------------------------- 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 (xx) 0.00000000 (xx) 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 05:13:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:07]------------------------- 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 3.521002170000000 3.521002170000000 b 3.521002170000000 0.000000000000000 3.521002170000000 c 3.521002170000000 3.521002170000000 0.000000000000000 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.084008680000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.084008680000002 0.000000000000000 c 0.000000000000000 0.000000000000000 14.084008680000002 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 6 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 7 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 1 8 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 13 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 1 14 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 15 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 1 16 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 17 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 1 18 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 1 19 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 1 20 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 1 21 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 1 22 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 1 23 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 1 24 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 1 25 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 26 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 27 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 28 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 29 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 30 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 31 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 32 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 33 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 33 34 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 33 35 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 33 36 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 33 37 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 33 38 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 33 39 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 33 40 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 33 41 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 33 42 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 33 43 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 33 44 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 33 45 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 33 46 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 33 47 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 33 48 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 33 49 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 33 50 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 33 51 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 33 52 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 33 53 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 33 54 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 33 55 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 33 56 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 33 57 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 33 58 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 33 59 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 33 60 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 33 61 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 33 62 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 33 63 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 33 64 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9316120 0.0000000 0.0000000 0.0000000 2.9316120 0.0000000 0.0000000 0.0000000 2.9316120 -------------------------- Born effective charges -------------------------- 1 K 1.1398103 0.0000000 0.0000000 0.0000000 1.1398103 0.0000000 0.0000000 0.0000000 1.1398103 2 I -1.1398103 0.0000000 0.0000000 0.0000000 -1.1398103 0.0000000 0.0000000 0.0000000 -1.1398103 ---------------------------------------------------------------------------- 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 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 05:13:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:08]------------------------- 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 3.521002170000000 3.521002170000000 b 3.521002170000000 0.000000000000000 3.521002170000000 c 3.521002170000000 3.521002170000000 0.000000000000000 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.084008680000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.084008680000002 0.000000000000000 c 0.000000000000000 0.000000000000000 14.084008680000002 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 6 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 7 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 1 8 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 1 9 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 1 10 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 11 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 1 12 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 13 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 1 14 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 15 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 1 16 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 17 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 1 18 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 1 19 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 1 20 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 1 21 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 1 22 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 1 23 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 1 24 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 1 25 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 26 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 27 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 28 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 29 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 30 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 31 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 32 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 33 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 33 34 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 33 35 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 33 36 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 33 37 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 33 38 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 33 39 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 33 40 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 33 41 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 33 42 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 33 43 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 33 44 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 33 45 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 33 46 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 33 47 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 33 48 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 33 49 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 33 50 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 33 51 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 33 52 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 33 53 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 33 54 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 33 55 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 33 56 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 33 57 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 33 58 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 33 59 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 33 60 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 33 61 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 33 62 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 33 63 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 33 64 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9316120 0.0000000 0.0000000 0.0000000 2.9316120 0.0000000 0.0000000 0.0000000 2.9316120 -------------------------- Born effective charges -------------------------- 1 K 1.1398103 0.0000000 0.0000000 0.0000000 1.1398103 0.0000000 0.0000000 0.0000000 1.1398103 2 I -1.1398103 0.0000000 0.0000000 0.0000000 -1.1398103 0.0000000 0.0000000 0.0000000 -1.1398103 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 12 12 12 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.94, Number of G-points: 307, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 72 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 2.924 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( -9.864 9.864 9.864) 17.084 0.355 ( -9.864 9.864 9.864) 17.084 0.480 ( -13.318 13.318 13.318) 23.068 2.903 ( 1.131 -1.131 -1.131) 1.959 2.903 ( 1.131 -1.131 -1.131) 1.959 3.984 ( 1.230 -1.230 -1.230) 2.130 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -9.264 9.264 9.264) 16.045 0.696 ( -9.264 9.264 9.264) 16.045 0.937 ( -12.334 12.334 12.334) 21.362 2.850 ( 1.748 -1.748 -1.748) 3.027 2.850 ( 1.748 -1.748 -1.748) 3.027 3.929 ( 1.744 -1.744 -1.744) 3.021 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -8.178 8.178 8.178) 14.164 1.007 ( -8.178 8.178 8.178) 14.164 1.344 ( -10.413 10.413 10.413) 18.036 2.786 ( 1.798 -1.798 -1.798) 3.114 2.786 ( 1.798 -1.798 -1.798) 3.114 3.871 ( 1.391 -1.391 -1.391) 2.409 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -6.415 6.415 6.415) 11.111 1.268 ( -6.415 6.415 6.415) 11.111 1.665 ( -7.487 7.487 7.487) 12.967 2.726 ( 1.539 -1.539 -1.539) 2.666 2.726 ( 1.539 -1.539 -1.539) 2.666 3.835 ( 0.635 -0.635 -0.635) 1.100 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -3.684 3.684 3.684) 6.381 1.451 ( -3.684 3.684 3.684) 6.381 1.868 ( -3.867 3.867 3.867) 6.698 2.680 ( 0.990 -0.990 -0.990) 1.714 2.680 ( 0.990 -0.990 -0.990) 1.714 3.823 ( 0.108 -0.108 -0.108) 0.188 ======================= Grid point 6 (7/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -0.000 0.000 0.000) 0.000 1.518 ( -0.000 0.000 0.000) 0.000 1.936 ( -0.000 0.000 0.000) 0.000 2.661 ( -0.000 0.000 0.000) 0.000 2.661 ( -0.000 0.000 0.000) 0.000 3.822 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/72) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( -0.000 0.000 9.768) 9.768 0.242 ( -0.000 0.000 9.768) 9.768 0.713 ( -0.000 0.000 28.910) 28.910 2.934 ( -0.000 0.000 0.829) 0.829 2.934 ( -0.000 0.000 0.829) 0.829 3.918 ( 0.000 -0.000 -7.408) 7.408 ======================= Grid point 15 (9/72) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -9.322 9.322 6.384) 14.647 0.535 ( -12.251 12.251 6.409) 18.474 1.062 ( -1.792 1.792 25.582) 25.707 2.882 ( 3.967 -3.967 0.436) 5.628 2.924 ( 1.789 -1.789 1.219) 2.809 3.852 ( -2.344 2.344 -9.309) 9.881 ======================= Grid point 16 (10/72) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -10.553 10.553 4.112) 15.480 0.900 ( -12.010 12.010 5.672) 17.907 1.388 ( -2.718 2.718 19.832) 20.201 2.789 ( 3.349 -3.349 -0.843) 4.811 2.883 ( 2.948 -2.948 1.616) 4.471 3.802 ( -2.393 2.393 -8.358) 9.017 ======================= Grid point 17 (11/72) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -9.927 9.927 2.701) 14.296 1.221 ( -9.020 9.020 5.884) 14.048 1.647 ( -3.216 3.216 11.580) 12.442 2.715 ( 1.965 -1.965 -0.671) 2.859 2.826 ( 3.483 -3.483 1.704) 5.212 3.771 ( -2.455 2.455 -6.576) 7.436 ======================= Grid point 18 (12/72) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -7.929 7.929 1.652) 11.334 1.448 ( -4.323 4.323 4.850) 7.804 1.809 ( -3.635 3.635 2.394) 5.671 2.684 ( 1.092 -1.092 1.580) 2.209 2.761 ( 3.472 -3.472 1.290) 5.077 3.761 ( -2.557 2.557 -5.260) 6.383 ======================= Grid point 19 (13/72) ======================= q-point: ( 0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -4.303 4.303 0.723) 6.128 1.519 ( 0.449 -0.449 -0.849) 1.060 1.886 ( -2.967 2.967 -2.326) 4.797 2.698 ( 2.638 -2.638 0.517) 3.766 2.699 ( 0.809 -0.809 4.471) 4.615 3.762 ( -2.476 2.476 -4.842) 5.975 ======================= Grid point 20 (14/72) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 2.828 -2.828 -8.619) 9.501 1.517 ( 0.753 -0.753 -0.094) 1.068 1.885 ( 0.821 -0.821 -2.950) 3.170 2.656 ( 0.784 -0.784 -0.344) 1.161 2.747 ( 0.728 -0.728 6.530) 6.611 3.762 ( -2.428 2.428 -4.906) 5.989 ======================= Grid point 21 (15/72) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 3.905 -3.905 -13.767) 14.834 1.433 ( 5.818 -5.818 -0.665) 8.255 1.768 ( 5.842 -5.842 -3.454) 8.954 2.655 ( -1.308 1.308 -1.008) 2.107 2.813 ( 0.870 -0.870 7.666) 7.764 3.766 ( -2.830 2.830 -4.745) 6.208 ======================= Grid point 22 (16/72) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 4.755 -4.755 -15.995) 17.351 1.237 ( 9.598 -9.598 -0.968) 13.608 1.532 ( 10.401 -10.401 -3.509) 15.123 2.692 ( -2.805 2.805 -1.131) 4.124 2.881 ( 1.139 -1.139 7.621) 7.789 3.790 ( -3.617 3.617 -3.946) 6.461 ======================= Grid point 23 (17/72) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 5.894 -5.894 -14.257) 16.515 0.968 ( 12.016 -12.016 -0.906) 17.017 1.205 ( 13.955 -13.955 -2.422) 19.883 2.757 ( -3.530 3.530 -0.663) 5.036 2.933 ( 1.163 -1.163 5.432) 5.676 3.844 ( -4.060 4.060 -2.382) 6.216 ======================= Grid point 24 (18/72) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 7.271 -7.271 -0.000) 10.282 0.658 ( 13.383 -13.383 -0.000) 18.926 0.828 ( 16.355 -16.355 -0.000) 23.130 2.836 ( -3.271 3.271 0.000) 4.626 2.945 ( 0.850 -0.850 -0.000) 1.202 3.920 ( -3.417 3.417 0.000) 4.833 ======================= Grid point 27 (19/72) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( -0.000 0.000 8.004) 8.004 0.454 ( -0.000 0.000 8.004) 8.004 1.338 ( -0.000 0.000 23.142) 23.142 2.960 ( -0.000 0.000 1.268) 1.268 2.960 ( -0.000 0.000 1.268) 1.268 3.672 ( 0.000 -0.000 -12.884) 12.884 ======================= Grid point 28 (20/72) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -6.813 6.813 5.778) 11.235 0.683 ( -10.421 10.421 5.831) 15.850 1.587 ( -0.209 0.209 17.639) 17.641 2.901 ( 5.058 -5.058 0.885) 7.207 2.956 ( 1.591 -1.591 1.389) 2.644 3.582 ( -4.781 4.781 -12.520) 14.229 ======================= Grid point 29 (21/72) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -9.002 9.002 3.695) 13.257 1.020 ( -12.089 12.089 4.566) 17.696 1.745 ( 0.355 -0.355 8.811) 8.826 2.797 ( 4.108 -4.108 1.706) 6.055 2.921 ( 2.756 -2.756 1.422) 4.149 3.574 ( -5.385 5.385 -9.979) 12.553 ======================= Grid point 30 (22/72) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -8.929 8.929 2.320) 12.839 1.336 ( -9.618 9.618 4.114) 14.211 1.775 ( 0.348 -0.348 -1.719) 1.788 2.763 ( 2.138 -2.138 4.721) 5.606 2.861 ( 3.526 -3.526 1.165) 5.120 3.589 ( -4.830 4.830 -8.192) 10.667 ======================= Grid point 31 (23/72) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -7.137 7.137 1.307) 10.178 1.509 ( -0.922 0.922 -0.764) 1.512 1.751 ( -4.303 4.303 -5.238) 8.029 2.784 ( 3.786 -3.786 0.655) 5.395 2.794 ( 1.309 -1.309 6.952) 7.194 3.603 ( -4.253 4.253 -7.753) 9.812 ======================= Grid point 32 (24/72) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 3.641 -3.641 -10.063) 11.304 1.484 ( -3.597 3.597 0.467) 5.108 1.832 ( -3.322 3.322 -1.068) 4.818 2.704 ( 3.138 -3.138 0.095) 4.439 2.857 ( 1.022 -1.022 8.175) 8.302 3.606 ( -3.921 3.921 -8.027) 9.756 ======================= Grid point 33 (25/72) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 4.729 -4.729 -11.954) 13.697 1.514 ( 1.303 -1.303 -0.094) 1.846 1.837 ( 1.999 -1.999 -1.085) 3.029 2.647 ( 1.364 -1.364 -0.345) 1.960 2.934 ( 1.023 -1.023 8.504) 8.626 3.606 ( -4.117 4.117 -7.633) 9.600 ======================= Grid point 34 (26/72) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 5.864 -5.864 -9.095) 12.308 1.421 ( 6.225 -6.225 -0.257) 8.808 1.715 ( 7.016 -7.016 -1.087) 9.981 2.637 ( -0.887 0.887 -0.433) 1.327 2.996 ( 1.355 -1.355 5.955) 6.256 3.633 ( -4.689 4.689 -4.812) 8.193 ======================= Grid point 35 (27/72) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 6.805 -6.805 -0.000) 9.624 1.225 ( 9.899 -9.899 -0.000) 13.999 1.492 ( 11.068 -11.068 -0.000) 15.652 2.678 ( -2.686 2.686 0.000) 3.799 2.999 ( 1.398 -1.398 -0.000) 1.977 3.719 ( -4.795 4.795 0.000) 6.781 ======================= Grid point 40 (28/72) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -0.000 0.000 5.675) 5.675 0.616 ( -0.000 0.000 5.675) 5.675 1.764 ( -0.000 0.000 11.588) 11.588 2.990 ( -0.000 0.000 1.202) 1.202 2.990 ( -0.000 0.000 1.202) 1.202 3.353 ( 0.000 -0.000 -12.567) 12.567 ======================= Grid point 41 (29/72) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -5.586 5.586 4.036) 8.871 0.802 ( -9.587 9.587 4.158) 14.182 1.836 ( 1.160 -1.160 2.153) 2.707 2.927 ( 4.577 -4.577 1.745) 6.704 2.986 ( 1.460 -1.460 1.073) 2.327 3.318 ( -5.943 5.943 -8.532) 11.977 ======================= Grid point 42 (30/72) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -8.113 8.113 2.538) 11.751 1.113 ( -12.135 12.135 3.251) 17.466 1.761 ( 2.259 -2.259 -6.992) 7.687 2.882 ( 2.610 -2.610 5.228) 6.400 2.948 ( 2.687 -2.687 0.856) 3.895 3.368 ( -5.514 5.514 -7.028) 10.497 ======================= Grid point 43 (31/72) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -8.321 8.321 1.495) 11.862 1.415 ( -8.801 8.801 2.233) 12.645 1.600 ( 0.649 -0.649 -10.899) 10.938 2.881 ( 3.610 -3.610 0.518) 5.131 2.912 ( 1.341 -1.341 7.142) 7.389 3.402 ( -4.549 4.549 -7.436) 9.832 ======================= Grid point 44 (32/72) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 3.703 -3.703 -9.867) 11.171 1.367 ( -6.620 6.620 0.706) 9.389 1.699 ( -7.659 7.659 0.360) 10.837 2.793 ( 3.985 -3.985 0.186) 5.639 2.978 ( 0.842 -0.842 8.128) 8.215 3.408 ( -4.049 4.049 -8.440) 10.199 ======================= Grid point 46 (33/72) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 4.709 -4.709 -6.965) 9.637 1.491 ( -3.187 3.187 0.158) 4.510 1.827 ( -2.619 2.619 0.101) 3.705 2.705 ( 3.397 -3.397 -0.025) 4.805 3.053 ( 0.999 -0.999 7.156) 7.294 3.410 ( -4.524 4.524 -7.215) 9.643 ======================= Grid point 47 (34/72) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 5.672 -5.672 -0.000) 8.021 1.513 ( 1.505 -1.505 -0.000) 2.128 1.825 ( 2.587 -2.587 -0.000) 3.658 2.643 ( 1.579 -1.579 -0.000) 2.232 3.069 ( 1.481 -1.481 -0.000) 2.094 3.481 ( -5.168 5.168 0.000) 7.308 ======================= Grid point 54 (35/72) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -0.000 0.000 3.383) 3.383 0.723 ( -0.000 0.000 3.383) 3.383 1.828 ( 0.000 -0.000 -6.299) 6.299 3.014 ( -0.000 0.000 0.815) 0.815 3.014 ( -0.000 0.000 0.815) 0.815 3.157 ( 0.000 -0.000 -3.084) 3.084 ======================= Grid point 55 (36/72) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -5.077 5.077 2.222) 7.516 0.879 ( -9.409 9.409 2.344) 13.511 1.697 ( 1.510 -1.510 -11.688) 11.882 2.991 ( 1.932 -1.932 3.124) 4.151 3.005 ( 1.429 -1.429 0.588) 2.105 3.198 ( -3.605 3.605 -2.121) 5.522 ======================= Grid point 56 (37/72) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -7.736 7.736 1.238) 11.010 1.172 ( -12.418 12.418 1.685) 17.642 1.509 ( 2.213 -2.213 -11.478) 11.897 2.962 ( 2.712 -2.712 0.337) 3.850 3.012 ( 0.571 -0.571 5.090) 5.154 3.240 ( -2.887 2.887 -4.110) 5.793 ======================= Grid point 57 (38/72) ======================= q-point: ( 0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -8.057 8.057 0.509) 11.406 1.332 ( 2.920 -2.920 -6.515) 7.713 1.479 ( -11.228 11.228 0.474) 15.887 2.888 ( 3.678 -3.678 0.120) 5.202 3.079 ( -0.134 0.134 6.795) 6.798 3.237 ( -2.447 2.447 -6.684) 7.527 ======================= Grid point 58 (39/72) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 3.925 -3.925 -0.000) 5.551 1.376 ( -6.442 6.442 0.000) 9.110 1.708 ( -7.488 7.488 0.000) 10.590 2.795 ( 4.051 -4.051 -0.000) 5.729 3.133 ( 1.161 -1.161 -0.000) 1.642 3.249 ( -4.300 4.300 0.000) 6.081 ======================= Grid point 67 (40/72) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -0.000 0.000 1.502) 1.502 0.779 ( -0.000 0.000 1.502) 1.502 1.567 ( 0.000 -0.000 -12.280) 12.280 3.028 ( -0.000 0.000 0.376) 0.376 3.028 ( -0.000 0.000 0.376) 0.376 3.163 ( -0.000 0.000 1.875) 1.875 ======================= Grid point 68 (41/72) ======================= q-point: ( 0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -4.919 4.919 0.688) 6.991 0.915 ( -9.457 9.457 0.740) 13.395 1.431 ( 1.067 -1.067 -7.593) 7.741 3.014 ( 1.445 -1.445 0.174) 2.051 3.042 ( -0.831 0.831 0.960) 1.517 3.185 ( -0.203 0.203 0.299) 0.415 ======================= Grid point 69 (42/72) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -7.644 7.644 0.000) 10.810 1.192 ( -12.618 12.618 0.000) 17.844 1.350 ( 1.974 -1.974 -0.000) 2.791 2.965 ( 2.736 -2.736 -0.000) 3.870 3.090 ( -2.362 2.362 0.000) 3.341 3.176 ( 0.632 -0.632 -0.000) 0.893 ======================= Grid point 83 (43/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -0.000 0.000 0.000) 0.000 0.797 ( -0.000 0.000 0.000) 0.000 1.396 ( -0.000 0.000 0.000) 0.000 3.033 ( -0.000 0.000 0.000) 0.000 3.033 ( -0.000 0.000 0.000) 0.000 3.191 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 180 (44/72) ======================= q-point: ( 0.25 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( -0.000 5.628 7.407) 9.302 0.808 ( -0.000 21.625 4.648) 22.119 1.359 ( -0.000 2.061 21.597) 21.695 2.810 ( 0.000 -8.288 0.323) 8.295 2.971 ( -0.000 0.906 1.303) 1.587 3.745 ( 0.000 2.652 -10.414) 10.747 ======================= Grid point 181 (45/72) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -11.020 5.837 5.675) 13.701 1.113 ( -1.739 18.820 3.877) 19.294 1.605 ( -0.720 1.857 14.717) 14.851 2.725 ( -0.190 -6.469 0.413) 6.485 2.965 ( 5.433 1.138 1.366) 5.717 3.676 ( -3.948 1.435 -9.215) 10.128 ======================= Grid point 182 (46/72) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -13.422 5.509 4.063) 15.067 1.369 ( -2.163 12.254 3.512) 12.930 1.757 ( -0.995 2.199 5.164) 5.700 2.682 ( -0.506 -3.900 2.145) 4.480 2.912 ( 7.700 0.771 1.270) 7.842 3.651 ( -6.099 0.625 -7.443) 9.643 ======================= Grid point 183 (47/72) ======================= q-point: ( 0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -11.451 5.084 2.746) 12.827 1.509 ( -0.902 2.426 1.151) 2.833 1.816 ( -1.872 3.510 -2.785) 4.856 2.691 ( -0.360 -2.119 4.161) 4.683 2.841 ( 7.729 0.424 1.472) 7.879 3.651 ( -6.590 0.283 -6.440) 9.218 ======================= Grid point 184 (48/72) ======================= q-point: (-0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -2.446 0.000 -2.446) 3.459 1.470 ( -2.200 -0.000 -2.200) 3.111 1.832 ( -3.488 0.000 -3.488) 4.933 2.716 ( 2.125 0.000 2.125) 3.006 2.796 ( 4.762 0.000 4.762) 6.735 3.655 ( -6.384 0.000 -6.384) 9.029 ======================= Grid point 194 (49/72) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -0.000 5.214 5.583) 7.639 0.911 ( -0.000 19.474 3.934) 19.868 1.752 ( -0.000 -0.854 10.177) 10.213 2.832 ( 0.000 -8.733 1.544) 8.868 3.002 ( -0.000 0.980 1.241) 1.581 3.477 ( 0.000 6.049 -11.096) 12.637 ======================= Grid point 195 (50/72) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -8.972 6.040 4.139) 11.580 1.193 ( -2.571 17.800 2.989) 18.231 1.793 ( 0.605 -1.899 0.122) 1.997 2.776 ( -0.056 -5.780 4.052) 7.059 2.994 ( 5.367 1.127 1.108) 5.594 3.453 ( -5.142 3.954 -8.797) 10.930 ======================= Grid point 196 (51/72) ======================= q-point: ( 0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -11.427 6.095 2.771) 13.244 1.436 ( -3.247 10.095 2.159) 10.822 1.717 ( 0.479 0.164 -7.745) 7.761 2.784 ( -0.274 -3.854 5.546) 6.759 2.942 ( 7.141 0.734 1.594) 7.353 3.467 ( -6.743 2.386 -7.688) 10.501 ======================= Grid point 197 (52/72) ======================= q-point: ( 0.58 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -9.481 5.623 1.562) 11.133 1.448 ( 1.611 -3.799 -7.587) 8.637 1.716 ( -4.351 5.811 -2.659) 7.731 2.788 ( 2.477 -2.548 2.421) 4.300 2.912 ( 4.446 0.161 5.469) 7.050 3.478 ( -6.565 1.682 -7.893) 10.404 ======================= Grid point 198 (53/72) ======================= q-point: (-0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 3.239 -5.298 -10.608) 12.291 1.484 ( -4.135 3.209 0.375) 5.247 1.785 ( -5.185 -1.499 -0.645) 5.436 2.735 ( 5.078 -0.228 0.195) 5.087 2.961 ( 1.448 -0.743 8.006) 8.170 3.476 ( -6.397 1.442 -8.196) 10.496 ======================= Grid point 199 (54/72) ======================= q-point: (-0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 4.427 -6.150 -7.768) 10.851 1.491 ( 1.085 -5.208 -0.460) 5.340 1.796 ( -2.116 -2.904 -0.233) 3.600 2.684 ( 4.613 1.766 -0.179) 4.943 3.025 ( 1.091 -1.336 6.329) 6.560 3.484 ( -7.235 1.240 -6.000) 9.480 ======================= Grid point 200 (55/72) ======================= q-point: (-0.17 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 5.553 -6.699 -0.000) 8.701 1.343 ( 2.790 -14.238 -0.000) 14.509 1.747 ( 6.422 -1.441 -0.000) 6.581 2.675 ( 2.386 4.124 0.000) 4.765 3.033 ( 1.344 -1.522 -0.000) 2.031 3.550 ( -8.562 0.152 0.000) 8.563 ======================= Grid point 207 (56/72) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -0.000 5.245 3.445) 6.276 0.990 ( -0.000 18.169 2.714) 18.371 1.791 ( 0.000 -2.810 -6.605) 7.178 2.896 ( 0.000 -5.996 3.862) 7.132 3.027 ( -0.000 1.050 0.847) 1.349 3.270 ( 0.000 5.399 -5.878) 7.981 ======================= Grid point 208 (57/72) ======================= q-point: ( 0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -7.906 6.306 2.367) 10.387 1.253 ( -3.285 17.059 2.001) 17.487 1.636 ( 1.091 -3.041 -11.324) 11.776 2.894 ( -0.127 -4.189 4.835) 6.399 3.020 ( 4.511 1.153 1.289) 4.831 3.284 ( -4.451 2.837 -5.430) 7.573 ======================= Grid point 209 (58/72) ======================= q-point: ( 0.58 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -10.314 6.439 1.361) 12.235 1.412 ( 0.987 -2.478 -7.502) 7.962 1.532 ( -4.380 11.117 -2.253) 12.159 2.881 ( 2.572 -3.291 1.904) 4.590 3.016 ( 2.731 0.397 4.962) 5.678 3.298 ( -4.990 1.766 -6.595) 8.456 ======================= Grid point 210 (59/72) ======================= q-point: (-0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 2.802 -4.940 -6.590) 8.700 1.357 ( -8.485 5.785 0.491) 10.281 1.699 ( -5.924 4.873 0.119) 7.672 2.813 ( 4.897 -2.023 0.284) 5.306 3.072 ( 0.694 -0.657 6.959) 7.025 3.292 ( -5.107 1.958 -7.351) 9.163 ======================= Grid point 211 (60/72) ======================= q-point: (-0.25 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 3.790 -5.836 -0.000) 6.958 1.488 ( -3.640 2.755 0.000) 4.565 1.780 ( -5.485 -2.145 -0.000) 5.890 2.737 ( 5.494 -0.310 -0.000) 5.503 3.100 ( 1.047 -1.613 -0.000) 1.923 3.335 ( -6.535 2.561 0.000) 7.019 ======================= Grid point 220 (61/72) ======================= q-point: ( 0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -0.000 5.385 1.571) 5.610 1.038 ( -0.000 17.744 1.346) 17.795 1.537 ( 0.000 -2.432 -11.785) 12.033 2.983 ( 0.000 -3.043 2.711) 4.076 3.042 ( -0.000 1.099 0.394) 1.167 3.192 ( -0.000 1.575 -1.214) 1.989 ======================= Grid point 221 (62/72) ======================= q-point: ( 0.58 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -7.485 6.485 0.754) 9.933 1.286 ( -3.713 16.869 0.784) 17.291 1.383 ( 0.936 -2.682 -7.286) 7.820 2.964 ( 2.309 -2.631 1.090) 3.667 3.067 ( -0.760 1.203 2.192) 2.614 3.189 ( -1.226 0.012 -2.587) 2.863 ======================= Grid point 222 (63/72) ======================= q-point: (-0.33 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -9.972 6.558 0.000) 11.936 1.279 ( 1.923 -4.014 -0.000) 4.451 1.528 ( -5.743 12.266 0.000) 13.544 2.898 ( 4.144 -2.676 -0.000) 4.933 3.147 ( -4.120 2.296 0.000) 4.717 3.154 ( 0.575 -1.250 -0.000) 1.376 ======================= Grid point 235 (64/72) ======================= q-point: (-0.42 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -0.000 5.453 0.000) 5.453 1.054 ( -0.000 17.691 0.000) 17.691 1.373 ( 0.000 -1.993 0.000) 1.993 3.014 ( 0.000 -1.597 0.000) 1.597 3.046 ( -0.000 1.117 0.000) 1.117 3.184 ( 0.000 -0.654 0.000) 0.654 ======================= Grid point 362 (65/72) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -0.000 6.841 3.611) 7.735 1.397 ( -0.000 12.866 1.803) 12.992 1.727 ( 0.000 -1.176 -7.493) 7.584 2.780 ( -0.000 -3.616 5.800) 6.835 3.060 ( -0.000 1.640 0.932) 1.886 3.353 ( 0.000 1.338 -7.461) 7.580 ======================= Grid point 363 (66/72) ======================= q-point: ( 0.58 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -7.050 6.417 2.607) 9.883 1.466 ( 0.130 -2.003 -4.926) 5.319 1.662 ( -0.733 6.560 -5.724) 8.737 2.814 ( 0.307 -2.115 5.388) 5.796 3.050 ( 5.676 1.210 1.141) 5.915 3.318 ( -6.012 0.010 -6.473) 8.834 ======================= Grid point 364 (67/72) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -3.955 0.000 -3.955) 5.593 1.308 ( -4.157 -0.000 -4.157) 5.879 1.691 ( -2.044 0.000 -2.044) 2.890 2.836 ( 2.664 0.000 2.664) 3.767 3.022 ( 4.024 0.000 4.024) 5.690 3.319 ( -6.677 0.000 -6.677) 9.443 ======================= Grid point 376 (68/72) ======================= q-point: ( 0.58 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 0.000 7.020 1.715) 7.226 1.411 ( -0.000 4.063 -2.845) 4.960 1.496 ( -0.000 6.365 -7.332) 9.709 2.908 ( 0.000 -3.009 4.299) 5.247 3.076 ( 0.000 1.723 0.441) 1.778 3.213 ( -0.000 0.052 -4.211) 4.211 ======================= Grid point 377 (69/72) ======================= q-point: ( 0.67 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -6.751 6.574 0.851) 9.461 1.282 ( 0.910 -5.056 -6.446) 8.243 1.608 ( -1.767 7.797 -0.355) 8.003 2.906 ( 2.430 -1.711 1.991) 3.577 3.092 ( 1.082 0.753 2.740) 3.041 3.185 ( -3.412 -0.244 -4.683) 5.799 ======================= Grid point 378 (70/72) ======================= q-point: (-0.25 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 1.841 -5.971 -0.000) 6.248 1.321 ( -9.311 5.702 0.000) 10.918 1.670 ( -2.616 -1.340 -0.000) 2.940 2.863 ( 4.616 0.248 0.000) 4.623 3.118 ( 0.506 -1.709 -0.000) 1.783 3.194 ( -5.015 1.564 0.000) 5.254 ======================= Grid point 389 (71/72) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -0.000 7.097 0.000) 7.097 1.301 ( 0.000 -4.048 0.000) 4.048 1.462 ( -0.000 14.261 0.000) 14.261 2.963 ( 0.000 -2.374 0.000) 2.374 3.082 ( -0.000 1.753 0.000) 1.753 3.161 ( 0.000 -1.284 0.000) 1.284 ======================= Grid point 543 (72/72) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 0.000 -6.025 0.000) 6.025 1.182 ( -0.000 6.025 0.000) 6.025 1.644 ( 0.000 -0.000 0.000) 0.000 2.928 ( 0.000 -0.000 0.000) 0.000 3.124 ( 0.000 -1.745 0.000) 1.745 3.124 ( -0.000 1.745 0.000) 1.745 =================== 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 3/10368 10.0 197.603 197.603 197.603 0.000 -0.000 -0.000 3/10368 20.0 76.058 76.058 76.058 0.000 -0.000 -0.000 3/10368 30.0 36.191 36.191 36.191 0.000 -0.000 -0.000 3/10368 40.0 22.062 22.062 22.062 0.000 -0.000 -0.000 3/10368 50.0 15.683 15.683 15.683 0.000 -0.000 -0.000 3/10368 60.0 12.181 12.181 12.181 0.000 -0.000 -0.000 3/10368 70.0 9.986 9.986 9.986 0.000 -0.000 -0.000 3/10368 80.0 8.482 8.482 8.482 0.000 -0.000 -0.000 3/10368 90.0 7.386 7.386 7.386 0.000 -0.000 -0.000 3/10368 100.0 6.549 6.549 6.549 0.000 -0.000 -0.000 3/10368 110.0 5.888 5.888 5.888 0.000 -0.000 -0.000 3/10368 120.0 5.352 5.352 5.352 0.000 -0.000 -0.000 3/10368 130.0 4.908 4.908 4.908 0.000 -0.000 -0.000 3/10368 140.0 4.533 4.533 4.533 0.000 -0.000 -0.000 3/10368 150.0 4.213 4.213 4.213 0.000 -0.000 -0.000 3/10368 160.0 3.936 3.936 3.936 0.000 -0.000 -0.000 3/10368 170.0 3.694 3.694 3.694 0.000 -0.000 -0.000 3/10368 180.0 3.481 3.481 3.481 0.000 -0.000 -0.000 3/10368 190.0 3.291 3.291 3.291 0.000 -0.000 -0.000 3/10368 200.0 3.121 3.121 3.121 0.000 -0.000 -0.000 3/10368 210.0 2.968 2.968 2.968 0.000 -0.000 -0.000 3/10368 220.0 2.829 2.829 2.829 0.000 -0.000 -0.000 3/10368 230.0 2.703 2.703 2.703 0.000 -0.000 -0.000 3/10368 240.0 2.588 2.588 2.588 0.000 -0.000 -0.000 3/10368 250.0 2.482 2.482 2.482 0.000 -0.000 -0.000 3/10368 260.0 2.385 2.385 2.385 0.000 -0.000 -0.000 3/10368 270.0 2.295 2.295 2.295 0.000 -0.000 -0.000 3/10368 280.0 2.212 2.212 2.212 0.000 -0.000 -0.000 3/10368 290.0 2.135 2.135 2.135 0.000 -0.000 -0.000 3/10368 300.0 2.062 2.062 2.062 0.000 -0.000 -0.000 3/10368 310.0 1.995 1.995 1.995 0.000 -0.000 -0.000 3/10368 320.0 1.932 1.932 1.932 0.000 -0.000 -0.000 3/10368 330.0 1.873 1.873 1.873 0.000 -0.000 -0.000 3/10368 340.0 1.817 1.817 1.817 0.000 -0.000 -0.000 3/10368 350.0 1.765 1.765 1.765 0.000 -0.000 -0.000 3/10368 360.0 1.715 1.715 1.715 0.000 -0.000 -0.000 3/10368 370.0 1.668 1.668 1.668 0.000 -0.000 -0.000 3/10368 380.0 1.624 1.624 1.624 0.000 -0.000 -0.000 3/10368 390.0 1.582 1.582 1.582 0.000 -0.000 -0.000 3/10368 400.0 1.542 1.542 1.542 0.000 -0.000 -0.000 3/10368 410.0 1.504 1.504 1.504 0.000 -0.000 -0.000 3/10368 420.0 1.468 1.468 1.468 0.000 -0.000 -0.000 3/10368 430.0 1.434 1.434 1.434 0.000 -0.000 -0.000 3/10368 440.0 1.401 1.401 1.401 0.000 -0.000 -0.000 3/10368 450.0 1.370 1.370 1.370 0.000 -0.000 -0.000 3/10368 460.0 1.340 1.340 1.340 0.000 -0.000 -0.000 3/10368 470.0 1.311 1.311 1.311 0.000 -0.000 -0.000 3/10368 480.0 1.284 1.284 1.284 0.000 -0.000 -0.000 3/10368 490.0 1.257 1.257 1.257 0.000 -0.000 -0.000 3/10368 500.0 1.232 1.232 1.232 0.000 -0.000 -0.000 3/10368 510.0 1.208 1.208 1.208 0.000 -0.000 -0.000 3/10368 520.0 1.184 1.184 1.184 0.000 -0.000 -0.000 3/10368 530.0 1.162 1.162 1.162 0.000 -0.000 -0.000 3/10368 540.0 1.140 1.140 1.140 0.000 -0.000 -0.000 3/10368 550.0 1.120 1.120 1.120 0.000 -0.000 -0.000 3/10368 560.0 1.100 1.100 1.100 0.000 -0.000 -0.000 3/10368 570.0 1.080 1.080 1.080 0.000 -0.000 -0.000 3/10368 580.0 1.061 1.061 1.061 0.000 -0.000 -0.000 3/10368 590.0 1.043 1.043 1.043 0.000 -0.000 -0.000 3/10368 600.0 1.026 1.026 1.026 0.000 -0.000 -0.000 3/10368 610.0 1.009 1.009 1.009 0.000 -0.000 -0.000 3/10368 620.0 0.993 0.993 0.993 0.000 -0.000 -0.000 3/10368 630.0 0.977 0.977 0.977 0.000 -0.000 -0.000 3/10368 640.0 0.962 0.962 0.962 0.000 -0.000 -0.000 3/10368 650.0 0.947 0.947 0.947 0.000 -0.000 -0.000 3/10368 660.0 0.932 0.932 0.932 0.000 -0.000 -0.000 3/10368 670.0 0.918 0.918 0.918 0.000 -0.000 -0.000 3/10368 680.0 0.905 0.905 0.905 0.000 -0.000 -0.000 3/10368 690.0 0.892 0.892 0.892 0.000 -0.000 -0.000 3/10368 700.0 0.879 0.879 0.879 0.000 -0.000 -0.000 3/10368 710.0 0.867 0.867 0.867 0.000 -0.000 -0.000 3/10368 720.0 0.855 0.855 0.855 0.000 -0.000 -0.000 3/10368 730.0 0.843 0.843 0.843 0.000 -0.000 -0.000 3/10368 740.0 0.831 0.831 0.831 0.000 -0.000 -0.000 3/10368 750.0 0.820 0.820 0.820 0.000 -0.000 -0.000 3/10368 760.0 0.809 0.809 0.809 0.000 -0.000 -0.000 3/10368 770.0 0.799 0.799 0.799 0.000 -0.000 -0.000 3/10368 780.0 0.789 0.789 0.789 0.000 -0.000 -0.000 3/10368 790.0 0.779 0.779 0.779 0.000 -0.000 -0.000 3/10368 800.0 0.769 0.769 0.769 0.000 -0.000 -0.000 3/10368 810.0 0.759 0.759 0.759 0.000 -0.000 -0.000 3/10368 820.0 0.750 0.750 0.750 0.000 -0.000 -0.000 3/10368 830.0 0.741 0.741 0.741 0.000 -0.000 -0.000 3/10368 840.0 0.732 0.732 0.732 0.000 -0.000 -0.000 3/10368 850.0 0.724 0.724 0.724 0.000 -0.000 -0.000 3/10368 860.0 0.715 0.715 0.715 0.000 -0.000 -0.000 3/10368 870.0 0.707 0.707 0.707 0.000 -0.000 -0.000 3/10368 880.0 0.699 0.699 0.699 0.000 -0.000 -0.000 3/10368 890.0 0.691 0.691 0.691 0.000 -0.000 -0.000 3/10368 900.0 0.683 0.683 0.683 0.000 -0.000 -0.000 3/10368 910.0 0.676 0.676 0.676 0.000 -0.000 -0.000 3/10368 920.0 0.669 0.669 0.669 0.000 -0.000 -0.000 3/10368 930.0 0.661 0.661 0.661 0.000 -0.000 -0.000 3/10368 940.0 0.654 0.654 0.654 0.000 -0.000 -0.000 3/10368 950.0 0.647 0.647 0.647 0.000 -0.000 -0.000 3/10368 960.0 0.641 0.641 0.641 0.000 -0.000 -0.000 3/10368 970.0 0.634 0.634 0.634 0.000 -0.000 -0.000 3/10368 980.0 0.628 0.628 0.628 0.000 -0.000 -0.000 3/10368 990.0 0.621 0.621 0.621 0.000 -0.000 -0.000 3/10368 1000.0 0.615 0.615 0.615 0.000 -0.000 -0.000 3/10368 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|