----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:11:33]------------------------- 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: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.439307720000000 3.439307720000000 b 3.439307720000000 0.000000000000000 3.439307720000000 c 3.439307720000000 3.439307720000000 0.000000000000000 Atomic positions (fractional): *1 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 *2 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.878615440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.878615440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.878615440000000 Atomic positions (fractional): *1 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 1 3 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 1 4 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 1 *5 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 2 6 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 2 7 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 2 8 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.757230880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.757230880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.757230880000000 Atomic positions (fractional): *1 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 1 3 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 1 4 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 1 5 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 1 6 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 1 7 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 1 8 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 1 9 Br 0.00000000000000 0.25000000000000 0.25000000000000 79.904 > 1 10 Br 0.50000000000000 0.25000000000000 0.25000000000000 79.904 > 1 11 Br 0.00000000000000 0.75000000000000 0.25000000000000 79.904 > 1 12 Br 0.50000000000000 0.75000000000000 0.25000000000000 79.904 > 1 13 Br 0.00000000000000 0.25000000000000 0.75000000000000 79.904 > 1 14 Br 0.50000000000000 0.25000000000000 0.75000000000000 79.904 > 1 15 Br 0.00000000000000 0.75000000000000 0.75000000000000 79.904 > 1 16 Br 0.50000000000000 0.75000000000000 0.75000000000000 79.904 > 1 17 Br 0.25000000000000 0.00000000000000 0.25000000000000 79.904 > 1 18 Br 0.75000000000000 0.00000000000000 0.25000000000000 79.904 > 1 19 Br 0.25000000000000 0.50000000000000 0.25000000000000 79.904 > 1 20 Br 0.75000000000000 0.50000000000000 0.25000000000000 79.904 > 1 21 Br 0.25000000000000 0.00000000000000 0.75000000000000 79.904 > 1 22 Br 0.75000000000000 0.00000000000000 0.75000000000000 79.904 > 1 23 Br 0.25000000000000 0.50000000000000 0.75000000000000 79.904 > 1 24 Br 0.75000000000000 0.50000000000000 0.75000000000000 79.904 > 1 25 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 1 26 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 1 27 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 1 28 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 1 29 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 1 30 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 1 31 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 1 32 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 1 *33 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 2 34 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 2 35 Rb 0.25000000000000 0.50000000000000 0.00000000000000 85.468 > 2 36 Rb 0.75000000000000 0.50000000000000 0.00000000000000 85.468 > 2 37 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 2 38 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 2 39 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 2 40 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 2 41 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 42 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 2 43 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 2 44 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 45 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 2 46 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 2 47 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 48 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 2 49 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 2 50 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 2 51 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 2 52 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 2 53 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 2 54 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 2 55 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 2 56 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 2 57 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 2 58 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 2 59 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 2 60 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 2 61 Rb 0.00000000000000 0.25000000000000 0.50000000000000 85.468 > 2 62 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 2 63 Rb 0.00000000000000 0.75000000000000 0.50000000000000 85.468 > 2 64 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5805659 0.0000000 0.0000000 0.0000000 2.5805659 0.0000000 0.0000000 0.0000000 2.5805659 -------------------------- Born effective charges -------------------------- 1 Br -1.1582981 0.0000000 0.0000000 0.0000000 -1.1582981 0.0000000 0.0000000 0.0000000 -1.1582981 2 Rb 1.1582981 0.0000000 0.0000000 0.0000000 1.1582981 0.0000000 0.0000000 0.0000000 1.1582981 ---------------------------------------------------------------------------- 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 05:11:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:11:36]------------------------- 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.439307720000000 3.439307720000000 b 3.439307720000000 0.000000000000000 3.439307720000000 c 3.439307720000000 3.439307720000000 0.000000000000000 Atomic positions (fractional): 1 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 2 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.757230880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.757230880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.757230880000000 Atomic positions (fractional): 1 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 1 3 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 1 4 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 1 5 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 1 6 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 1 7 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 1 8 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 1 9 Br 0.00000000000000 0.25000000000000 0.25000000000000 79.904 > 1 10 Br 0.50000000000000 0.25000000000000 0.25000000000000 79.904 > 1 11 Br 0.00000000000000 0.75000000000000 0.25000000000000 79.904 > 1 12 Br 0.50000000000000 0.75000000000000 0.25000000000000 79.904 > 1 13 Br 0.00000000000000 0.25000000000000 0.75000000000000 79.904 > 1 14 Br 0.50000000000000 0.25000000000000 0.75000000000000 79.904 > 1 15 Br 0.00000000000000 0.75000000000000 0.75000000000000 79.904 > 1 16 Br 0.50000000000000 0.75000000000000 0.75000000000000 79.904 > 1 17 Br 0.25000000000000 0.00000000000000 0.25000000000000 79.904 > 1 18 Br 0.75000000000000 0.00000000000000 0.25000000000000 79.904 > 1 19 Br 0.25000000000000 0.50000000000000 0.25000000000000 79.904 > 1 20 Br 0.75000000000000 0.50000000000000 0.25000000000000 79.904 > 1 21 Br 0.25000000000000 0.00000000000000 0.75000000000000 79.904 > 1 22 Br 0.75000000000000 0.00000000000000 0.75000000000000 79.904 > 1 23 Br 0.25000000000000 0.50000000000000 0.75000000000000 79.904 > 1 24 Br 0.75000000000000 0.50000000000000 0.75000000000000 79.904 > 1 25 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 1 26 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 1 27 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 1 28 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 1 29 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 1 30 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 1 31 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 1 32 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 1 33 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 33 34 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 33 35 Rb 0.25000000000000 0.50000000000000 0.00000000000000 85.468 > 33 36 Rb 0.75000000000000 0.50000000000000 0.00000000000000 85.468 > 33 37 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 33 38 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 33 39 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 33 40 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 33 41 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 33 42 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 33 43 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 33 44 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 33 45 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 33 46 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 33 47 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 33 48 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 33 49 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 33 50 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 33 51 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 33 52 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 33 53 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 33 54 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 33 55 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 33 56 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 33 57 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 33 58 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 33 59 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 33 60 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 33 61 Rb 0.00000000000000 0.25000000000000 0.50000000000000 85.468 > 33 62 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 33 63 Rb 0.00000000000000 0.75000000000000 0.50000000000000 85.468 > 33 64 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5805659 0.0000000 0.0000000 0.0000000 2.5805659 0.0000000 0.0000000 0.0000000 2.5805659 -------------------------- Born effective charges -------------------------- 1 Br -1.1582981 0.0000000 0.0000000 0.0000000 -1.1582981 0.0000000 0.0000000 0.0000000 -1.1582981 2 Rb 1.1582981 0.0000000 0.0000000 0.0000000 1.1582981 0.0000000 0.0000000 0.0000000 1.1582981 ---------------------------------------------------------------------------- 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 (zxx) -0.00000001 (zxx) -0.00000001 (zxx) 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 05:11:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:11:38]------------------------- 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 3.439307720000000 3.439307720000000 b 3.439307720000000 0.000000000000000 3.439307720000000 c 3.439307720000000 3.439307720000000 0.000000000000000 Atomic positions (fractional): 1 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 2 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.757230880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.757230880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.757230880000000 Atomic positions (fractional): 1 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 1 3 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 1 4 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 1 5 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 1 6 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 1 7 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 1 8 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 1 9 Br 0.00000000000000 0.25000000000000 0.25000000000000 79.904 > 1 10 Br 0.50000000000000 0.25000000000000 0.25000000000000 79.904 > 1 11 Br 0.00000000000000 0.75000000000000 0.25000000000000 79.904 > 1 12 Br 0.50000000000000 0.75000000000000 0.25000000000000 79.904 > 1 13 Br 0.00000000000000 0.25000000000000 0.75000000000000 79.904 > 1 14 Br 0.50000000000000 0.25000000000000 0.75000000000000 79.904 > 1 15 Br 0.00000000000000 0.75000000000000 0.75000000000000 79.904 > 1 16 Br 0.50000000000000 0.75000000000000 0.75000000000000 79.904 > 1 17 Br 0.25000000000000 0.00000000000000 0.25000000000000 79.904 > 1 18 Br 0.75000000000000 0.00000000000000 0.25000000000000 79.904 > 1 19 Br 0.25000000000000 0.50000000000000 0.25000000000000 79.904 > 1 20 Br 0.75000000000000 0.50000000000000 0.25000000000000 79.904 > 1 21 Br 0.25000000000000 0.00000000000000 0.75000000000000 79.904 > 1 22 Br 0.75000000000000 0.00000000000000 0.75000000000000 79.904 > 1 23 Br 0.25000000000000 0.50000000000000 0.75000000000000 79.904 > 1 24 Br 0.75000000000000 0.50000000000000 0.75000000000000 79.904 > 1 25 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 1 26 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 1 27 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 1 28 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 1 29 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 1 30 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 1 31 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 1 32 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 1 33 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 33 34 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 33 35 Rb 0.25000000000000 0.50000000000000 0.00000000000000 85.468 > 33 36 Rb 0.75000000000000 0.50000000000000 0.00000000000000 85.468 > 33 37 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 33 38 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 33 39 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 33 40 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 33 41 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 33 42 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 33 43 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 33 44 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 33 45 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 33 46 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 33 47 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 33 48 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 33 49 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 33 50 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 33 51 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 33 52 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 33 53 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 33 54 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 33 55 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 33 56 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 33 57 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 33 58 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 33 59 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 33 60 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 33 61 Rb 0.00000000000000 0.25000000000000 0.50000000000000 85.468 > 33 62 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 33 63 Rb 0.00000000000000 0.75000000000000 0.50000000000000 85.468 > 33 64 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5805659 0.0000000 0.0000000 0.0000000 2.5805659 0.0000000 0.0000000 0.0000000 2.5805659 -------------------------- Born effective charges -------------------------- 1 Br -1.1582981 0.0000000 0.0000000 0.0000000 -1.1582981 0.0000000 0.0000000 0.0000000 -1.1582981 2 Rb 1.1582981 0.0000000 0.0000000 0.0000000 1.1582981 0.0000000 0.0000000 0.0000000 1.1582981 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zxx) -0.00000001 (zxx) -0.00000001 (zxx) 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 ... [ 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: 0.96, Number of G-points: 307, Lambda: 0.16 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: 1.56e-04 1.10e-04 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 2.507 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.507 ( 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: 1.56e-04 1.10e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( -10.219 10.219 10.219) 17.700 0.346 ( -10.219 10.219 10.219) 17.700 0.475 ( -14.066 14.066 14.066) 24.363 2.490 ( 0.959 -0.959 -0.959) 1.661 2.490 ( 0.959 -0.959 -0.959) 1.661 3.596 ( 1.606 -1.606 -1.606) 2.781 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -9.846 9.846 9.846) 17.054 0.683 ( -9.846 9.846 9.846) 17.054 0.941 ( -13.643 13.643 13.643) 23.630 2.445 ( 1.707 -1.707 -1.707) 2.957 2.445 ( 1.707 -1.707 -1.707) 2.957 3.518 ( 2.973 -2.973 -2.973) 5.149 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -9.262 9.262 9.262) 16.042 1.004 ( -9.262 9.262 9.262) 16.042 1.387 ( -12.920 12.920 12.920) 22.378 2.378 ( 2.289 -2.289 -2.289) 3.964 2.378 ( 2.289 -2.289 -2.289) 3.964 3.399 ( 4.079 -4.079 -4.079) 7.065 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -8.489 8.489 8.489) 14.703 1.302 ( -8.489 8.489 8.489) 14.703 1.804 ( -11.891 11.891 11.891) 20.595 2.290 ( 2.957 -2.957 -2.957) 5.123 2.290 ( 2.957 -2.957 -2.957) 5.123 3.245 ( 5.106 -5.106 -5.106) 8.844 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -7.472 7.472 7.472) 12.941 1.571 ( -7.472 7.472 7.472) 12.941 2.177 ( 3.856 -3.856 -3.856) 6.679 2.177 ( 3.856 -3.856 -3.856) 6.679 2.181 ( -10.534 10.534 10.534) 18.246 3.056 ( 6.207 -6.207 -6.207) 10.750 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( -5.448 5.448 5.448) 9.437 1.795 ( -5.448 5.448 5.448) 9.437 2.036 ( 4.185 -4.185 -4.185) 7.249 2.036 ( 4.185 -4.185 -4.185) 7.249 2.501 ( -8.063 8.063 8.063) 13.965 2.834 ( 6.569 -6.569 -6.569) 11.379 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 0.000 -0.000 10.432) 10.432 0.242 ( 0.000 -0.000 10.432) 10.432 0.699 ( 0.000 -0.000 30.382) 30.382 2.515 ( 0.000 -0.000 0.666) 0.666 2.515 ( 0.000 -0.000 0.666) 0.666 3.544 ( -0.000 0.000 -7.010) 7.010 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( -9.540 9.540 7.126) 15.258 0.531 ( -12.631 12.631 7.128) 19.233 1.055 ( -2.349 2.349 27.852) 28.050 2.472 ( 3.516 -3.516 0.201) 4.976 2.506 ( 1.540 -1.540 0.964) 2.382 3.467 ( -0.987 0.987 -9.534) 9.636 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -11.133 11.133 4.910) 16.492 0.899 ( -12.931 12.931 6.775) 19.502 1.419 ( -4.184 4.184 23.900) 24.622 2.381 ( 3.665 -3.665 -1.783) 5.481 2.469 ( 2.839 -2.839 1.246) 4.204 3.367 ( 0.069 -0.069 -10.228) 10.229 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -11.209 11.209 3.519) 16.238 1.251 ( -11.009 11.009 7.979) 17.495 1.773 ( -5.932 5.932 19.023) 20.791 2.271 ( 3.224 -3.224 -4.090) 6.125 2.407 ( 4.025 -4.025 1.312) 5.841 3.235 ( 1.508 -1.508 -10.210) 10.430 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -10.664 10.664 2.454) 15.279 1.565 ( -8.314 8.314 9.407) 15.057 2.098 ( -5.735 5.735 9.368) 12.391 2.151 ( 1.387 -1.387 -1.964) 2.776 2.316 ( 5.306 -5.306 1.004) 7.571 3.071 ( 3.129 -3.129 -10.001) 10.936 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -9.589 9.589 1.496) 13.643 1.818 ( -4.238 4.238 7.601) 9.680 1.997 ( 1.796 -1.796 -6.460) 6.942 2.190 ( 6.668 -6.668 0.389) 9.439 2.411 ( -7.768 7.768 9.085) 14.256 2.872 ( 4.713 -4.713 -9.476) 11.585 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 3.761 -3.761 -11.092) 12.302 1.809 ( -6.777 6.777 0.491) 9.597 2.034 ( 6.696 -6.696 -0.249) 9.473 2.085 ( -3.199 3.199 9.867) 10.855 2.563 ( 3.574 -3.574 -5.112) 7.189 2.743 ( -4.706 4.706 1.221) 6.766 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 4.552 -4.552 -14.211) 15.601 1.776 ( 8.636 -8.636 -0.862) 12.244 2.031 ( -5.832 5.832 -0.332) 8.254 2.250 ( -1.161 1.161 9.613) 9.752 2.307 ( 9.248 -9.248 -7.863) 15.260 2.941 ( -8.041 8.041 2.332) 11.608 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 5.084 -5.084 -16.105) 17.637 1.537 ( 11.084 -11.084 -1.305) 15.730 1.975 ( 11.988 -11.988 -7.276) 18.449 2.158 ( -5.707 5.707 -0.811) 8.112 2.376 ( -0.047 0.047 9.128) 9.128 3.132 ( -7.573 7.573 0.577) 10.725 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 5.670 -5.670 -16.814) 18.629 1.259 ( 12.338 -12.338 -1.442) 17.508 1.610 ( 14.216 -14.216 -5.460) 20.833 2.266 ( -4.858 4.858 -0.851) 6.923 2.461 ( 0.700 -0.700 7.467) 7.532 3.293 ( -6.778 6.778 -0.456) 9.597 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 6.618 -6.618 -14.438) 17.206 0.956 ( 13.321 -13.321 -1.161) 18.874 1.221 ( 16.172 -16.172 -3.096) 23.079 2.358 ( -4.054 4.054 -0.486) 5.753 2.512 ( 0.874 -0.874 4.705) 4.864 3.426 ( -5.658 5.658 -0.692) 8.031 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 7.825 -7.825 0.000) 11.066 0.642 ( 14.033 -14.033 0.000) 19.846 0.823 ( 17.667 -17.667 0.000) 24.984 2.435 ( -3.033 3.033 -0.000) 4.289 2.522 ( 0.667 -0.667 0.000) 0.943 3.530 ( -4.046 4.046 -0.000) 5.722 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 0.000 -0.000 8.885) 8.885 0.459 ( 0.000 -0.000 8.885) 8.885 1.341 ( 0.000 -0.000 26.647) 26.647 2.534 ( 0.000 -0.000 1.039) 1.039 2.534 ( 0.000 -0.000 1.039) 1.039 3.314 ( -0.000 0.000 -13.480) 13.480 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -6.971 6.971 6.732) 11.937 0.690 ( -10.804 10.804 6.801) 16.725 1.637 ( -1.112 1.112 23.723) 23.775 2.480 ( 5.019 -5.019 0.188) 7.100 2.530 ( 1.422 -1.422 1.133) 2.309 3.187 ( -2.802 2.802 -15.096) 15.607 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -9.504 9.504 4.597) 14.205 1.039 ( -13.475 13.475 5.752) 19.906 1.916 ( -1.895 1.895 19.884) 20.063 2.340 ( 5.890 -5.890 -2.620) 8.733 2.497 ( 2.729 -2.729 1.148) 4.026 3.086 ( -2.466 2.466 -14.090) 14.515 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -10.162 10.162 3.108) 14.703 1.404 ( -13.056 13.056 5.990) 19.411 2.133 ( 1.694 -1.694 3.174) 3.976 2.199 ( 0.719 -0.719 6.169) 6.252 2.433 ( 4.082 -4.082 0.933) 5.847 2.974 ( -0.510 0.510 -12.216) 12.237 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -9.876 9.876 2.002) 14.109 1.742 ( -10.111 10.111 6.339) 15.641 1.969 ( 3.571 -3.571 -8.578) 9.954 2.333 ( 5.575 -5.575 0.488) 7.899 2.391 ( -3.607 3.607 10.332) 11.523 2.833 ( 1.814 -1.814 -10.278) 10.594 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( -8.862 8.862 1.063) 12.578 1.719 ( 4.599 -4.599 -11.227) 12.975 2.074 ( -7.866 7.866 8.176) 13.805 2.194 ( 7.062 -7.062 -0.022) 9.987 2.550 ( -1.959 1.959 1.893) 3.356 2.682 ( 1.219 -1.219 -5.551) 5.813 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 5.327 -5.327 -13.054) 15.072 1.817 ( -5.856 5.856 0.202) 8.284 2.026 ( 6.899 -6.899 -0.364) 9.763 2.314 ( -4.004 4.004 10.213) 11.678 2.410 ( 7.090 -7.090 -6.291) 11.837 2.770 ( -7.245 7.245 -0.655) 10.266 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 6.110 -6.110 -12.618) 15.293 1.759 ( 9.201 -9.201 -0.573) 13.025 2.023 ( -5.416 5.416 -0.296) 7.665 2.156 ( 9.941 -9.941 -4.600) 14.792 2.476 ( -0.596 0.596 9.394) 9.432 2.932 ( -8.909 8.909 -2.788) 12.905 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 7.070 -7.070 -9.105) 13.522 1.516 ( 11.494 -11.494 -0.502) 16.262 1.866 ( 12.394 -12.394 -2.433) 17.696 2.144 ( -5.415 5.415 -0.345) 7.665 2.554 ( 0.888 -0.888 5.438) 5.581 3.103 ( -8.686 8.686 -1.961) 12.439 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 7.775 -7.775 0.000) 10.995 1.242 ( 12.645 -12.645 0.000) 17.882 1.551 ( 14.555 -14.555 0.000) 20.584 2.256 ( -4.789 4.789 -0.000) 6.772 2.562 ( 1.050 -1.050 0.000) 1.486 3.273 ( -7.367 7.367 -0.000) 10.418 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.000 -0.000 6.731) 6.731 0.635 ( 0.000 -0.000 6.731) 6.731 1.879 ( 0.000 -0.000 21.224) 21.224 2.558 ( 0.000 -0.000 1.021) 1.021 2.558 ( 0.000 -0.000 1.021) 1.021 2.951 ( -0.000 0.000 -18.644) 18.644 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -5.654 5.654 5.059) 9.462 0.826 ( -9.973 9.973 5.230) 15.043 2.104 ( -0.475 0.475 17.872) 17.884 2.454 ( 7.136 -7.136 -3.910) 10.823 2.554 ( 1.346 -1.346 0.923) 2.115 2.828 ( -5.466 5.466 -15.237) 17.086 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -8.484 8.484 3.388) 12.468 1.153 ( -13.802 13.802 4.391) 20.007 2.206 ( 6.168 -6.168 -7.404) 11.442 2.310 ( -0.399 0.399 12.219) 12.232 2.518 ( 2.708 -2.708 0.737) 3.900 2.793 ( -3.540 3.540 -10.497) 11.630 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -9.476 9.476 2.168) 13.576 1.520 ( -14.288 14.288 4.353) 20.669 1.961 ( 5.206 -5.206 -11.471) 13.631 2.448 ( 4.196 -4.196 0.425) 5.949 2.460 ( -0.945 0.945 9.933) 10.023 2.738 ( -0.703 0.703 -8.001) 8.063 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -9.334 9.334 1.256) 13.259 1.699 ( 4.414 -4.414 -10.951) 12.606 1.902 ( -12.922 12.922 3.914) 18.690 2.339 ( 5.795 -5.795 0.081) 8.195 2.561 ( -0.225 0.225 4.175) 4.187 2.652 ( 1.160 -1.160 -4.732) 5.009 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 5.518 -5.518 -10.429) 13.026 1.654 ( -8.357 8.357 0.533) 11.831 2.191 ( 7.304 -7.304 -0.150) 10.330 2.240 ( -11.455 11.455 6.023) 17.283 2.487 ( 4.813 -4.813 -3.658) 7.728 2.658 ( -1.790 1.790 0.120) 2.534 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 6.391 -6.391 -6.681) 11.240 1.819 ( -5.292 5.292 0.043) 7.484 2.020 ( 6.963 -6.963 -0.170) 9.849 2.313 ( 7.461 -7.461 -2.206) 10.779 2.531 ( -5.711 5.711 8.883) 12.006 2.699 ( -5.685 5.685 -5.560) 9.774 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 7.175 -7.175 0.000) 10.147 1.752 ( 9.397 -9.397 0.000) 13.289 2.019 ( -5.251 5.251 -0.000) 7.426 2.105 ( 10.045 -10.045 0.000) 14.206 2.611 ( 1.067 -1.067 0.000) 1.508 2.872 ( -10.629 10.629 -0.000) 15.032 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 0.000 -0.000 4.445) 4.445 0.759 ( 0.000 -0.000 4.445) 4.445 2.284 ( 0.000 -0.000 14.838) 14.838 2.499 ( -0.000 0.000 -21.017) 21.017 2.578 ( 0.000 -0.000 0.736) 0.736 2.578 ( 0.000 -0.000 0.736) 0.736 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -5.024 5.024 3.155) 7.774 0.921 ( -9.800 9.800 3.344) 14.257 2.201 ( 4.588 -4.588 -16.989) 18.186 2.439 ( -0.164 0.164 11.498) 11.501 2.571 ( 1.338 -1.338 0.552) 1.970 2.629 ( -3.186 3.186 -2.908) 5.363 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -7.965 7.965 1.965) 11.435 1.233 ( -14.282 14.282 2.722) 20.380 1.924 ( 4.241 -4.241 -14.623) 15.805 2.530 ( 2.763 -2.763 0.325) 3.921 2.552 ( -0.059 0.059 8.009) 8.009 2.646 ( -1.452 1.452 -3.261) 3.854 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -9.125 9.125 1.079) 12.950 1.594 ( -13.976 13.976 1.882) 19.855 1.690 ( 2.681 -2.681 -10.617) 11.274 2.453 ( 4.313 -4.313 0.102) 6.100 2.602 ( 0.782 -0.782 -0.102) 1.110 2.641 ( -0.026 0.026 1.832) 1.833 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -9.066 9.066 0.422) 12.828 1.483 ( 4.865 -4.865 -6.101) 9.196 1.972 ( -15.240 15.240 1.761) 21.624 2.339 ( 5.919 -5.919 -0.024) 8.371 2.543 ( 2.854 -2.854 -1.628) 4.353 2.662 ( 0.393 -0.393 1.446) 1.549 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 5.788 -5.788 0.000) 8.185 1.659 ( -8.176 8.176 -0.000) 11.563 2.189 ( 7.383 -7.383 0.000) 10.442 2.313 ( -13.813 13.813 -0.000) 19.535 2.446 ( 4.778 -4.778 0.000) 6.757 2.654 ( 0.818 -0.818 0.000) 1.157 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 -0.000 2.411) 2.411 0.835 ( 0.000 -0.000 2.411) 2.411 2.038 ( -0.000 0.000 -18.751) 18.751 2.552 ( 0.000 -0.000 8.784) 8.784 2.591 ( 0.000 -0.000 0.393) 0.393 2.591 ( 0.000 -0.000 0.393) 0.393 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -4.761 4.761 1.458) 6.889 0.976 ( -9.895 9.895 1.588) 14.083 1.828 ( 1.872 -1.872 -13.903) 14.153 2.579 ( 1.368 -1.368 0.228) 1.948 2.601 ( -0.482 0.482 -0.142) 0.696 2.634 ( -0.048 0.048 5.459) 5.459 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -7.766 7.766 0.631) 11.001 1.274 ( -14.686 14.686 0.949) 20.790 1.657 ( 2.744 -2.744 -7.212) 8.190 2.534 ( 2.823 -2.823 0.077) 3.993 2.600 ( 0.138 -0.138 -0.659) 0.687 2.677 ( 0.228 -0.228 2.584) 2.604 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -9.022 9.022 -0.000) 12.759 1.544 ( 3.771 -3.771 0.000) 5.333 1.628 ( -15.998 15.998 -0.000) 22.625 2.454 ( 4.362 -4.362 0.000) 6.169 2.580 ( 1.290 -1.290 0.000) 1.824 2.683 ( 0.472 -0.472 0.000) 0.668 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.000 -0.000 0.747) 0.747 0.870 ( 0.000 -0.000 0.747) 0.747 1.721 ( -0.000 0.000 -8.107) 8.107 2.596 ( 0.000 -0.000 0.116) 0.116 2.596 ( 0.000 -0.000 0.116) 0.116 2.682 ( 0.000 -0.000 2.878) 2.878 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -4.692 4.692 -0.000) 6.636 0.994 ( -9.972 9.972 -0.000) 14.103 1.660 ( 1.323 -1.323 0.000) 1.871 2.581 ( 1.386 -1.386 0.000) 1.961 2.598 ( -0.066 0.066 -0.000) 0.094 2.696 ( 0.148 -0.148 0.000) 0.209 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 0.000 6.153 8.295) 10.328 0.803 ( 0.000 22.740 5.535) 23.403 1.376 ( 0.000 3.408 25.421) 25.648 2.405 ( -0.000 -8.253 -0.344) 8.260 2.542 ( 0.000 0.670 1.042) 1.238 3.349 ( -0.000 0.525 -11.678) 11.690 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -11.090 6.651 6.689) 14.559 1.125 ( -2.155 21.521 5.171) 22.238 1.692 ( -1.651 4.183 21.695) 22.157 2.297 ( 0.129 -8.387 -2.021) 8.629 2.534 ( 4.818 0.787 1.034) 4.990 3.220 ( -1.678 -1.451 -12.195) 12.395 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -14.069 6.669 5.105) 16.385 1.441 ( -3.321 18.259 5.780) 19.438 1.987 ( -3.237 4.815 16.702) 17.681 2.172 ( 0.188 -7.493 -3.789) 8.399 2.478 ( 7.785 0.064 0.607) 7.809 3.079 ( -1.949 -3.578 -11.692) 12.381 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -13.760 6.787 3.810) 15.808 1.728 ( -3.398 13.092 6.571) 15.037 2.022 ( 0.423 -5.795 -6.503) 8.721 2.263 ( -4.874 5.219 12.183) 14.122 2.374 ( 9.121 -1.907 -0.379) 9.326 2.920 ( -0.597 -5.145 -10.516) 11.722 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -11.909 6.843 2.632) 13.985 1.802 ( 1.225 -5.644 -7.873) 9.764 2.022 ( -2.671 8.305 6.563) 10.916 2.219 ( 9.126 -5.223 -1.722) 10.655 2.494 ( -5.964 5.173 6.446) 10.192 2.746 ( 1.596 -5.180 -8.224) 9.850 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 0.000 5.802 6.677) 8.846 0.921 ( 0.000 20.776 4.901) 21.346 1.895 ( 0.000 1.507 20.619) 20.674 2.394 ( -0.000 -10.755 -1.309) 10.835 2.566 ( 0.000 0.678 1.027) 1.230 3.034 ( -0.000 3.737 -15.700) 16.138 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -8.787 7.014 5.248) 12.408 1.228 ( -3.305 21.234 4.090) 21.875 2.123 ( -0.614 0.820 15.446) 15.479 2.239 ( 1.010 -9.383 -3.121) 9.940 2.554 ( 5.092 0.599 0.633) 5.166 2.917 ( -3.260 1.083 -13.696) 14.120 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -11.670 7.556 3.753) 14.400 1.551 ( -5.783 18.725 4.246) 20.053 2.035 ( 1.858 -8.023 -7.761) 11.316 2.335 ( -1.527 1.748 12.491) 12.705 2.481 ( 7.388 -1.285 -0.460) 7.513 2.816 ( -3.217 -1.746 -10.524) 11.142 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( -11.540 7.880 2.480) 14.192 1.784 ( 0.483 -2.461 -6.468) 6.937 1.907 ( -5.207 10.612 1.134) 11.875 2.351 ( 7.135 -5.154 -1.652) 8.955 2.491 ( -2.095 1.891 7.777) 8.274 2.710 ( -0.250 -2.821 -7.299) 7.830 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 3.501 -6.763 -11.617) 13.891 1.635 ( -9.871 7.864 1.381) 12.696 2.168 ( 2.298 -4.943 -0.143) 5.453 2.185 ( -3.732 5.714 4.635) 8.250 2.541 ( 3.713 -2.223 -2.510) 5.003 2.648 ( -2.826 1.715 0.131) 3.308 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 4.601 -7.081 -11.062) 13.917 1.815 ( -5.123 4.030 0.106) 6.519 1.971 ( 2.227 -10.343 -1.682) 10.713 2.390 ( 9.383 -3.218 -2.947) 10.348 2.426 ( -4.258 4.463 9.023) 10.930 2.733 ( -7.273 4.637 -3.029) 9.142 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 5.781 -7.634 -7.592) 12.221 1.674 ( 4.405 -17.050 -1.297) 17.657 2.025 ( -5.214 6.894 0.001) 8.644 2.193 ( 13.976 -3.249 -1.477) 14.425 2.567 ( -0.043 -0.307 6.758) 6.765 2.860 ( -12.010 5.956 -3.686) 13.903 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 6.796 -7.847 0.000) 10.381 1.404 ( 4.562 -20.353 0.000) 20.858 1.952 ( 17.922 -3.891 -0.000) 18.339 2.173 ( -3.193 8.343 -0.000) 8.934 2.586 ( 1.042 -1.067 0.000) 1.492 3.038 ( -12.949 3.748 0.000) 13.480 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 0.000 5.932 4.558) 7.481 1.017 ( 0.000 19.397 3.630) 19.734 2.268 ( -0.000 -5.778 2.435) 6.271 2.316 ( -0.000 -4.613 2.713) 5.351 2.586 ( 0.000 0.691 0.744) 1.015 2.713 ( -0.000 4.661 -10.621) 11.599 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -7.348 7.471 3.386) 11.012 1.307 ( -4.408 20.740 2.924) 21.404 2.044 ( 1.947 -8.284 -11.979) 14.694 2.446 ( -0.289 0.477 10.854) 10.869 2.555 ( 5.285 -0.534 -0.775) 5.368 2.678 ( -4.320 0.499 -6.362) 7.706 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -10.093 8.190 2.192) 13.182 1.629 ( -7.471 17.837 2.508) 19.500 1.804 ( 2.155 -5.327 -11.755) 13.084 2.453 ( 4.535 -4.750 -1.768) 6.801 2.555 ( -0.108 0.226 7.008) 7.012 2.654 ( -1.248 -0.505 -3.709) 3.946 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -10.200 8.423 1.194) 13.282 1.560 ( 3.374 -6.336 -9.984) 12.297 1.977 ( -10.414 16.110 2.837) 19.391 2.310 ( 3.776 -8.986 -1.671) 9.889 2.580 ( 3.008 -0.974 -0.915) 3.291 2.638 ( -0.266 -0.093 1.847) 1.869 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 4.385 -6.956 -6.140) 10.263 1.655 ( -8.861 8.158 0.425) 12.052 2.132 ( 3.202 -12.591 -1.016) 13.032 2.299 ( -11.626 12.640 3.084) 17.449 2.492 ( 7.041 -1.600 -1.104) 7.304 2.653 ( -0.228 -0.288 -0.167) 0.404 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 5.346 -7.646 0.000) 9.329 1.814 ( -4.038 2.180 0.000) 4.589 1.952 ( 0.457 -9.856 0.000) 9.866 2.358 ( 10.719 -2.455 -0.000) 10.996 2.596 ( -13.006 9.840 0.000) 16.308 2.632 ( 0.791 -1.095 0.000) 1.350 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.000 6.184 2.538) 6.684 1.082 ( 0.000 18.817 2.149) 18.939 1.974 ( -0.000 -5.238 -16.001) 16.837 2.550 ( 0.000 -0.180 7.892) 7.894 2.589 ( -0.000 -0.625 -1.611) 1.728 2.599 ( 0.000 0.705 0.399) 0.810 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -6.564 7.830 1.610) 10.343 1.357 ( -5.254 20.600 1.560) 21.317 1.750 ( 1.492 -4.849 -11.988) 13.018 2.520 ( 1.744 -4.294 -1.395) 4.840 2.611 ( 0.129 0.526 0.513) 0.747 2.634 ( -0.432 -0.057 4.121) 4.144 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -9.343 8.511 0.710) 12.658 1.565 ( 2.343 -4.962 -6.004) 8.134 1.684 ( -9.149 19.099 0.635) 21.187 2.420 ( 1.954 -7.583 -0.848) 7.876 2.603 ( 2.032 0.316 -0.536) 2.125 2.668 ( 0.166 -0.531 2.160) 2.231 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 3.519 -6.144 0.000) 7.080 1.458 ( -9.767 8.578 0.000) 12.999 2.010 ( -11.744 16.603 -0.000) 20.337 2.290 ( 2.479 -10.413 0.000) 10.704 2.562 ( 4.556 -0.398 -0.000) 4.573 2.668 ( 0.458 -0.840 0.000) 0.956 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 0.000 6.361 0.800) 6.411 1.114 ( -0.000 18.697 0.712) 18.710 1.688 ( -0.000 -2.871 -7.579) 8.105 2.561 ( 0.000 -3.245 -0.391) 3.268 2.605 ( -0.000 0.714 0.118) 0.724 2.679 ( -0.000 -0.257 2.767) 2.779 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -6.316 7.966 -0.000) 10.166 1.375 ( -5.607 20.710 -0.000) 21.456 1.601 ( 1.268 -3.917 0.000) 4.117 2.505 ( 0.793 -5.580 0.000) 5.636 2.610 ( 0.883 0.822 -0.000) 1.206 2.689 ( 0.146 -0.479 0.000) 0.501 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 0.000 8.214 4.894) 9.562 1.488 ( 0.000 20.799 3.109) 21.030 2.054 ( -0.000 -9.343 -6.941) 11.639 2.318 ( 0.000 1.232 13.143) 13.200 2.607 ( 0.000 1.090 0.764) 1.331 2.738 ( -0.000 -2.640 -12.564) 12.838 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -6.594 8.201 3.872) 11.213 1.742 ( -1.969 13.690 1.149) 13.878 1.874 ( 0.199 -3.330 -7.794) 8.478 2.459 ( -0.391 0.337 8.294) 8.310 2.510 ( 6.010 -4.529 -5.204) 9.149 2.659 ( -3.800 -1.106 -3.581) 5.338 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -9.875 7.839 2.735) 12.901 1.626 ( 1.630 -7.633 -10.323) 12.942 2.037 ( -4.683 14.993 2.719) 15.941 2.285 ( 3.959 -10.629 -6.310) 12.980 2.563 ( -0.405 0.526 5.383) 5.424 2.641 ( 0.609 -0.403 -1.546) 1.710 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.000 8.613 2.845) 9.071 1.545 ( -0.000 20.473 1.931) 20.564 1.831 ( -0.000 -6.872 -12.081) 13.898 2.516 ( 0.000 -4.648 -3.950) 6.100 2.561 ( 0.000 -0.604 5.533) 5.566 2.620 ( -0.000 1.113 0.416) 1.189 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -6.010 8.615 1.896) 10.674 1.609 ( 1.061 -6.543 -9.483) 11.570 1.819 ( -3.494 18.513 0.915) 18.862 2.369 ( 1.409 -9.572 -4.181) 10.540 2.619 ( 0.731 -0.062 3.695) 3.767 2.637 ( -0.007 0.543 0.703) 0.888 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 2.187 -7.359 -5.836) 9.644 1.440 ( -9.214 8.235 0.890) 12.390 2.078 ( -6.478 14.176 0.850) 15.609 2.190 ( 1.377 -12.039 -2.006) 12.282 2.612 ( 3.510 0.447 -0.018) 3.539 2.653 ( 0.084 -0.776 1.437) 1.635 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 3.199 -8.059 0.000) 8.671 1.644 ( -9.780 7.833 0.000) 12.530 1.984 ( 1.458 -16.316 0.000) 16.381 2.333 ( -8.873 11.475 -0.000) 14.505 2.558 ( 6.434 -0.046 -0.000) 6.434 2.646 ( 0.438 -1.120 0.000) 1.203 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 0.000 8.865 0.921) 8.913 1.571 ( -0.000 14.249 -0.112) 14.249 1.602 ( -0.000 1.356 -5.723) 5.882 2.441 ( 0.000 -7.774 -1.552) 7.928 2.626 ( -0.000 1.128 0.125) 1.135 2.670 ( -0.000 -0.582 2.501) 2.568 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -5.814 8.766 -0.000) 10.519 1.486 ( 1.174 -6.348 0.000) 6.456 1.831 ( -3.994 18.936 -0.000) 19.353 2.323 ( 0.693 -10.805 0.000) 10.827 2.631 ( 1.528 1.030 -0.000) 1.842 2.675 ( 0.141 -0.852 0.000) 0.863 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.10e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 0.000 8.302 1.056) 8.369 1.448 ( -0.000 -7.512 -5.733) 9.450 2.006 ( -0.000 16.066 0.426) 16.071 2.207 ( 0.000 -12.874 -2.621) 13.138 2.652 ( -0.000 1.136 0.133) 1.144 2.653 ( -0.000 -0.896 2.088) 2.272 =================== 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 10.0 141.544 141.544 141.544 -0.000 0.000 0.000 3/13182 20.0 51.913 51.913 51.913 -0.000 0.000 0.000 3/13182 30.0 31.109 31.109 31.109 -0.000 0.000 0.000 3/13182 40.0 22.719 22.719 22.719 -0.000 0.000 0.000 3/13182 50.0 18.092 18.092 18.092 -0.000 0.000 0.000 3/13182 60.0 15.098 15.098 15.098 -0.000 0.000 0.000 3/13182 70.0 12.978 12.978 12.978 -0.000 0.000 0.000 3/13182 80.0 11.390 11.390 11.390 -0.000 0.000 0.000 3/13182 90.0 10.153 10.153 10.153 -0.000 0.000 0.000 3/13182 100.0 9.160 9.160 9.160 -0.000 0.000 0.000 3/13182 110.0 8.346 8.346 8.346 -0.000 0.000 0.000 3/13182 120.0 7.665 7.665 7.665 -0.000 0.000 0.000 3/13182 130.0 7.087 7.087 7.087 -0.000 0.000 0.000 3/13182 140.0 6.590 6.590 6.590 -0.000 0.000 0.000 3/13182 150.0 6.158 6.158 6.158 -0.000 0.000 0.000 3/13182 160.0 5.780 5.780 5.780 -0.000 0.000 0.000 3/13182 170.0 5.445 5.445 5.445 -0.000 0.000 0.000 3/13182 180.0 5.148 5.148 5.148 -0.000 0.000 0.000 3/13182 190.0 4.881 4.881 4.881 -0.000 0.000 0.000 3/13182 200.0 4.640 4.640 4.640 -0.000 0.000 0.000 3/13182 210.0 4.422 4.422 4.422 -0.000 0.000 0.000 3/13182 220.0 4.224 4.224 4.224 -0.000 0.000 0.000 3/13182 230.0 4.042 4.042 4.042 -0.000 0.000 0.000 3/13182 240.0 3.876 3.876 3.876 -0.000 0.000 0.000 3/13182 250.0 3.723 3.723 3.723 -0.000 0.000 0.000 3/13182 260.0 3.581 3.581 3.581 -0.000 0.000 0.000 3/13182 270.0 3.450 3.450 3.450 -0.000 0.000 0.000 3/13182 280.0 3.328 3.328 3.328 -0.000 0.000 0.000 3/13182 290.0 3.214 3.214 3.214 -0.000 0.000 0.000 3/13182 300.0 3.108 3.108 3.108 -0.000 0.000 0.000 3/13182 310.0 3.009 3.009 3.009 -0.000 0.000 0.000 3/13182 320.0 2.916 2.916 2.916 -0.000 0.000 0.000 3/13182 330.0 2.828 2.828 2.828 -0.000 0.000 0.000 3/13182 340.0 2.746 2.746 2.746 -0.000 0.000 0.000 3/13182 350.0 2.668 2.668 2.668 -0.000 0.000 0.000 3/13182 360.0 2.594 2.594 2.594 -0.000 0.000 0.000 3/13182 370.0 2.525 2.525 2.525 -0.000 0.000 0.000 3/13182 380.0 2.459 2.459 2.459 -0.000 0.000 0.000 3/13182 390.0 2.396 2.396 2.396 -0.000 0.000 0.000 3/13182 400.0 2.337 2.337 2.337 -0.000 0.000 0.000 3/13182 410.0 2.280 2.280 2.280 -0.000 0.000 0.000 3/13182 420.0 2.226 2.226 2.226 -0.000 0.000 0.000 3/13182 430.0 2.175 2.175 2.175 -0.000 0.000 0.000 3/13182 440.0 2.126 2.126 2.126 -0.000 0.000 0.000 3/13182 450.0 2.079 2.079 2.079 -0.000 0.000 0.000 3/13182 460.0 2.034 2.034 2.034 -0.000 0.000 0.000 3/13182 470.0 1.991 1.991 1.991 -0.000 0.000 0.000 3/13182 480.0 1.950 1.950 1.950 -0.000 0.000 0.000 3/13182 490.0 1.910 1.910 1.910 -0.000 0.000 0.000 3/13182 500.0 1.872 1.872 1.872 -0.000 0.000 0.000 3/13182 510.0 1.836 1.836 1.836 -0.000 0.000 0.000 3/13182 520.0 1.801 1.801 1.801 -0.000 0.000 0.000 3/13182 530.0 1.767 1.767 1.767 -0.000 0.000 0.000 3/13182 540.0 1.734 1.734 1.734 -0.000 0.000 0.000 3/13182 550.0 1.703 1.703 1.703 -0.000 0.000 0.000 3/13182 560.0 1.673 1.673 1.673 -0.000 0.000 0.000 3/13182 570.0 1.643 1.643 1.643 -0.000 0.000 0.000 3/13182 580.0 1.615 1.615 1.615 -0.000 0.000 0.000 3/13182 590.0 1.588 1.588 1.588 -0.000 0.000 0.000 3/13182 600.0 1.562 1.562 1.562 -0.000 0.000 0.000 3/13182 610.0 1.536 1.536 1.536 -0.000 0.000 0.000 3/13182 620.0 1.511 1.511 1.511 -0.000 0.000 0.000 3/13182 630.0 1.488 1.488 1.488 -0.000 0.000 0.000 3/13182 640.0 1.464 1.464 1.464 -0.000 0.000 0.000 3/13182 650.0 1.442 1.442 1.442 -0.000 0.000 0.000 3/13182 660.0 1.420 1.420 1.420 -0.000 0.000 0.000 3/13182 670.0 1.399 1.399 1.399 -0.000 0.000 0.000 3/13182 680.0 1.379 1.379 1.379 -0.000 0.000 0.000 3/13182 690.0 1.359 1.359 1.359 -0.000 0.000 0.000 3/13182 700.0 1.339 1.339 1.339 -0.000 0.000 0.000 3/13182 710.0 1.321 1.321 1.321 -0.000 0.000 0.000 3/13182 720.0 1.302 1.302 1.302 -0.000 0.000 0.000 3/13182 730.0 1.285 1.285 1.285 -0.000 0.000 0.000 3/13182 740.0 1.267 1.267 1.267 -0.000 0.000 0.000 3/13182 750.0 1.251 1.251 1.251 -0.000 0.000 0.000 3/13182 760.0 1.234 1.234 1.234 -0.000 0.000 0.000 3/13182 770.0 1.218 1.218 1.218 -0.000 0.000 0.000 3/13182 780.0 1.203 1.203 1.203 -0.000 0.000 0.000 3/13182 790.0 1.187 1.187 1.187 -0.000 0.000 0.000 3/13182 800.0 1.173 1.173 1.173 -0.000 0.000 0.000 3/13182 810.0 1.158 1.158 1.158 -0.000 0.000 0.000 3/13182 820.0 1.144 1.144 1.144 -0.000 0.000 0.000 3/13182 830.0 1.130 1.130 1.130 -0.000 0.000 0.000 3/13182 840.0 1.117 1.117 1.117 -0.000 0.000 0.000 3/13182 850.0 1.104 1.104 1.104 -0.000 0.000 0.000 3/13182 860.0 1.091 1.091 1.091 -0.000 0.000 0.000 3/13182 870.0 1.079 1.079 1.079 -0.000 0.000 0.000 3/13182 880.0 1.066 1.066 1.066 -0.000 0.000 0.000 3/13182 890.0 1.054 1.054 1.054 -0.000 0.000 0.000 3/13182 900.0 1.043 1.043 1.043 -0.000 0.000 0.000 3/13182 910.0 1.031 1.031 1.031 -0.000 0.000 0.000 3/13182 920.0 1.020 1.020 1.020 -0.000 0.000 0.000 3/13182 930.0 1.009 1.009 1.009 -0.000 0.000 0.000 3/13182 940.0 0.999 0.999 0.999 -0.000 0.000 0.000 3/13182 950.0 0.988 0.988 0.988 -0.000 0.000 0.000 3/13182 960.0 0.978 0.978 0.978 -0.000 0.000 0.000 3/13182 970.0 0.968 0.968 0.968 -0.000 0.000 0.000 3/13182 980.0 0.958 0.958 0.958 -0.000 0.000 0.000 3/13182 990.0 0.948 0.948 0.948 -0.000 0.000 0.000 3/13182 1000.0 0.939 0.939 0.939 -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 05:11:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|