----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:58:19]------------------------- 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 3.114703825000001 3.114703825000001 b 3.114703825000001 0.000000000000000 3.114703825000001 c 3.114703825000001 3.114703825000001 0.000000000000000 Atomic positions (fractional): *1 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 *2 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.229407650000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.229407650000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.229407650000002 Atomic positions (fractional): *1 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 1 2 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 1 3 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 1 4 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 1 *5 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 2 6 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 > 2 7 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 2 8 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.458815300000005 0.000000000000000 0.000000000000000 b 0.000000000000000 12.458815300000005 0.000000000000000 c 0.000000000000000 0.000000000000000 12.458815300000005 Atomic positions (fractional): *1 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 1 2 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 1 3 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 1 4 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 1 5 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 1 6 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 1 7 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 1 8 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 1 9 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 1 10 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 1 11 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 1 12 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 1 13 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 1 14 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 1 15 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 1 16 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 1 17 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 1 18 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 1 19 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 1 20 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 1 21 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 1 22 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 1 23 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 1 24 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 1 25 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 1 26 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 1 27 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 1 28 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 1 29 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 1 30 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 1 31 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 1 32 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 1 *33 Yb 0.25000000000000 0.00000000000000 0.00000000000000 173.054 > 2 34 Yb 0.75000000000000 0.00000000000000 0.00000000000000 173.054 > 2 35 Yb 0.25000000000000 0.50000000000000 0.00000000000000 173.054 > 2 36 Yb 0.75000000000000 0.50000000000000 0.00000000000000 173.054 > 2 37 Yb 0.25000000000000 0.00000000000000 0.50000000000000 173.054 > 2 38 Yb 0.75000000000000 0.00000000000000 0.50000000000000 173.054 > 2 39 Yb 0.25000000000000 0.50000000000000 0.50000000000000 173.054 > 2 40 Yb 0.75000000000000 0.50000000000000 0.50000000000000 173.054 > 2 41 Yb 0.25000000000000 0.25000000000000 0.25000000000000 173.054 > 2 42 Yb 0.75000000000000 0.25000000000000 0.25000000000000 173.054 > 2 43 Yb 0.25000000000000 0.75000000000000 0.25000000000000 173.054 > 2 44 Yb 0.75000000000000 0.75000000000000 0.25000000000000 173.054 > 2 45 Yb 0.25000000000000 0.25000000000000 0.75000000000000 173.054 > 2 46 Yb 0.75000000000000 0.25000000000000 0.75000000000000 173.054 > 2 47 Yb 0.25000000000000 0.75000000000000 0.75000000000000 173.054 > 2 48 Yb 0.75000000000000 0.75000000000000 0.75000000000000 173.054 > 2 49 Yb 0.00000000000000 0.00000000000000 0.25000000000000 173.054 > 2 50 Yb 0.50000000000000 0.00000000000000 0.25000000000000 173.054 > 2 51 Yb 0.00000000000000 0.50000000000000 0.25000000000000 173.054 > 2 52 Yb 0.50000000000000 0.50000000000000 0.25000000000000 173.054 > 2 53 Yb 0.00000000000000 0.00000000000000 0.75000000000000 173.054 > 2 54 Yb 0.50000000000000 0.00000000000000 0.75000000000000 173.054 > 2 55 Yb 0.00000000000000 0.50000000000000 0.75000000000000 173.054 > 2 56 Yb 0.50000000000000 0.50000000000000 0.75000000000000 173.054 > 2 57 Yb 0.00000000000000 0.25000000000000 0.00000000000000 173.054 > 2 58 Yb 0.50000000000000 0.25000000000000 0.00000000000000 173.054 > 2 59 Yb 0.00000000000000 0.75000000000000 0.00000000000000 173.054 > 2 60 Yb 0.50000000000000 0.75000000000000 0.00000000000000 173.054 > 2 61 Yb 0.00000000000000 0.25000000000000 0.50000000000000 173.054 > 2 62 Yb 0.50000000000000 0.25000000000000 0.50000000000000 173.054 > 2 63 Yb 0.00000000000000 0.75000000000000 0.50000000000000 173.054 > 2 64 Yb 0.50000000000000 0.75000000000000 0.50000000000000 173.054 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2557202 0.0000000 0.0000000 0.0000000 7.2557202 0.0000000 0.0000000 0.0000000 7.2557202 -------------------------- Born effective charges -------------------------- 1 Te -2.4547410 0.0000000 0.0000000 0.0000000 -2.4547410 0.0000000 0.0000000 0.0000000 -2.4547410 2 Yb 2.4547410 0.0000000 0.0000000 0.0000000 2.4547410 0.0000000 0.0000000 0.0000000 2.4547410 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.009 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.011 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:58:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:58:22]------------------------- 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 3.114703825000001 3.114703825000001 b 3.114703825000001 0.000000000000000 3.114703825000001 c 3.114703825000001 3.114703825000001 0.000000000000000 Atomic positions (fractional): 1 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 2 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.458815300000005 0.000000000000000 0.000000000000000 b 0.000000000000000 12.458815300000005 0.000000000000000 c 0.000000000000000 0.000000000000000 12.458815300000005 Atomic positions (fractional): 1 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 1 2 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 1 3 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 1 4 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 1 5 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 1 6 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 1 7 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 1 8 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 1 9 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 1 10 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 1 11 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 1 12 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 1 13 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 1 14 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 1 15 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 1 16 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 1 17 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 1 18 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 1 19 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 1 20 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 1 21 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 1 22 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 1 23 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 1 24 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 1 25 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 1 26 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 1 27 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 1 28 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 1 29 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 1 30 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 1 31 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 1 32 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 1 33 Yb 0.25000000000000 0.00000000000000 0.00000000000000 173.054 > 33 34 Yb 0.75000000000000 0.00000000000000 0.00000000000000 173.054 > 33 35 Yb 0.25000000000000 0.50000000000000 0.00000000000000 173.054 > 33 36 Yb 0.75000000000000 0.50000000000000 0.00000000000000 173.054 > 33 37 Yb 0.25000000000000 0.00000000000000 0.50000000000000 173.054 > 33 38 Yb 0.75000000000000 0.00000000000000 0.50000000000000 173.054 > 33 39 Yb 0.25000000000000 0.50000000000000 0.50000000000000 173.054 > 33 40 Yb 0.75000000000000 0.50000000000000 0.50000000000000 173.054 > 33 41 Yb 0.25000000000000 0.25000000000000 0.25000000000000 173.054 > 33 42 Yb 0.75000000000000 0.25000000000000 0.25000000000000 173.054 > 33 43 Yb 0.25000000000000 0.75000000000000 0.25000000000000 173.054 > 33 44 Yb 0.75000000000000 0.75000000000000 0.25000000000000 173.054 > 33 45 Yb 0.25000000000000 0.25000000000000 0.75000000000000 173.054 > 33 46 Yb 0.75000000000000 0.25000000000000 0.75000000000000 173.054 > 33 47 Yb 0.25000000000000 0.75000000000000 0.75000000000000 173.054 > 33 48 Yb 0.75000000000000 0.75000000000000 0.75000000000000 173.054 > 33 49 Yb 0.00000000000000 0.00000000000000 0.25000000000000 173.054 > 33 50 Yb 0.50000000000000 0.00000000000000 0.25000000000000 173.054 > 33 51 Yb 0.00000000000000 0.50000000000000 0.25000000000000 173.054 > 33 52 Yb 0.50000000000000 0.50000000000000 0.25000000000000 173.054 > 33 53 Yb 0.00000000000000 0.00000000000000 0.75000000000000 173.054 > 33 54 Yb 0.50000000000000 0.00000000000000 0.75000000000000 173.054 > 33 55 Yb 0.00000000000000 0.50000000000000 0.75000000000000 173.054 > 33 56 Yb 0.50000000000000 0.50000000000000 0.75000000000000 173.054 > 33 57 Yb 0.00000000000000 0.25000000000000 0.00000000000000 173.054 > 33 58 Yb 0.50000000000000 0.25000000000000 0.00000000000000 173.054 > 33 59 Yb 0.00000000000000 0.75000000000000 0.00000000000000 173.054 > 33 60 Yb 0.50000000000000 0.75000000000000 0.00000000000000 173.054 > 33 61 Yb 0.00000000000000 0.25000000000000 0.50000000000000 173.054 > 33 62 Yb 0.50000000000000 0.25000000000000 0.50000000000000 173.054 > 33 63 Yb 0.00000000000000 0.75000000000000 0.50000000000000 173.054 > 33 64 Yb 0.50000000000000 0.75000000000000 0.50000000000000 173.054 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2557202 0.0000000 0.0000000 0.0000000 7.2557202 0.0000000 0.0000000 0.0000000 7.2557202 -------------------------- Born effective charges -------------------------- 1 Te -2.4547410 0.0000000 0.0000000 0.0000000 -2.4547410 0.0000000 0.0000000 0.0000000 -2.4547410 2 Yb 2.4547410 0.0000000 0.0000000 0.0000000 2.4547410 0.0000000 0.0000000 0.0000000 2.4547410 ---------------------------------------------------------------------------- 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 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) 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 2026-01-07 18:58:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:58:23]------------------------- 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 3.114703825000001 3.114703825000001 b 3.114703825000001 0.000000000000000 3.114703825000001 c 3.114703825000001 3.114703825000001 0.000000000000000 Atomic positions (fractional): 1 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 2 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.458815300000005 0.000000000000000 0.000000000000000 b 0.000000000000000 12.458815300000005 0.000000000000000 c 0.000000000000000 0.000000000000000 12.458815300000005 Atomic positions (fractional): 1 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 1 2 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 1 3 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 1 4 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 1 5 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 1 6 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 1 7 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 1 8 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 1 9 Te 0.00000000000000 0.25000000000000 0.25000000000000 127.600 > 1 10 Te 0.50000000000000 0.25000000000000 0.25000000000000 127.600 > 1 11 Te 0.00000000000000 0.75000000000000 0.25000000000000 127.600 > 1 12 Te 0.50000000000000 0.75000000000000 0.25000000000000 127.600 > 1 13 Te 0.00000000000000 0.25000000000000 0.75000000000000 127.600 > 1 14 Te 0.50000000000000 0.25000000000000 0.75000000000000 127.600 > 1 15 Te 0.00000000000000 0.75000000000000 0.75000000000000 127.600 > 1 16 Te 0.50000000000000 0.75000000000000 0.75000000000000 127.600 > 1 17 Te 0.25000000000000 0.00000000000000 0.25000000000000 127.600 > 1 18 Te 0.75000000000000 0.00000000000000 0.25000000000000 127.600 > 1 19 Te 0.25000000000000 0.50000000000000 0.25000000000000 127.600 > 1 20 Te 0.75000000000000 0.50000000000000 0.25000000000000 127.600 > 1 21 Te 0.25000000000000 0.00000000000000 0.75000000000000 127.600 > 1 22 Te 0.75000000000000 0.00000000000000 0.75000000000000 127.600 > 1 23 Te 0.25000000000000 0.50000000000000 0.75000000000000 127.600 > 1 24 Te 0.75000000000000 0.50000000000000 0.75000000000000 127.600 > 1 25 Te 0.25000000000000 0.25000000000000 0.00000000000000 127.600 > 1 26 Te 0.75000000000000 0.25000000000000 0.00000000000000 127.600 > 1 27 Te 0.25000000000000 0.75000000000000 0.00000000000000 127.600 > 1 28 Te 0.75000000000000 0.75000000000000 0.00000000000000 127.600 > 1 29 Te 0.25000000000000 0.25000000000000 0.50000000000000 127.600 > 1 30 Te 0.75000000000000 0.25000000000000 0.50000000000000 127.600 > 1 31 Te 0.25000000000000 0.75000000000000 0.50000000000000 127.600 > 1 32 Te 0.75000000000000 0.75000000000000 0.50000000000000 127.600 > 1 33 Yb 0.25000000000000 0.00000000000000 0.00000000000000 173.054 > 33 34 Yb 0.75000000000000 0.00000000000000 0.00000000000000 173.054 > 33 35 Yb 0.25000000000000 0.50000000000000 0.00000000000000 173.054 > 33 36 Yb 0.75000000000000 0.50000000000000 0.00000000000000 173.054 > 33 37 Yb 0.25000000000000 0.00000000000000 0.50000000000000 173.054 > 33 38 Yb 0.75000000000000 0.00000000000000 0.50000000000000 173.054 > 33 39 Yb 0.25000000000000 0.50000000000000 0.50000000000000 173.054 > 33 40 Yb 0.75000000000000 0.50000000000000 0.50000000000000 173.054 > 33 41 Yb 0.25000000000000 0.25000000000000 0.25000000000000 173.054 > 33 42 Yb 0.75000000000000 0.25000000000000 0.25000000000000 173.054 > 33 43 Yb 0.25000000000000 0.75000000000000 0.25000000000000 173.054 > 33 44 Yb 0.75000000000000 0.75000000000000 0.25000000000000 173.054 > 33 45 Yb 0.25000000000000 0.25000000000000 0.75000000000000 173.054 > 33 46 Yb 0.75000000000000 0.25000000000000 0.75000000000000 173.054 > 33 47 Yb 0.25000000000000 0.75000000000000 0.75000000000000 173.054 > 33 48 Yb 0.75000000000000 0.75000000000000 0.75000000000000 173.054 > 33 49 Yb 0.00000000000000 0.00000000000000 0.25000000000000 173.054 > 33 50 Yb 0.50000000000000 0.00000000000000 0.25000000000000 173.054 > 33 51 Yb 0.00000000000000 0.50000000000000 0.25000000000000 173.054 > 33 52 Yb 0.50000000000000 0.50000000000000 0.25000000000000 173.054 > 33 53 Yb 0.00000000000000 0.00000000000000 0.75000000000000 173.054 > 33 54 Yb 0.50000000000000 0.00000000000000 0.75000000000000 173.054 > 33 55 Yb 0.00000000000000 0.50000000000000 0.75000000000000 173.054 > 33 56 Yb 0.50000000000000 0.50000000000000 0.75000000000000 173.054 > 33 57 Yb 0.00000000000000 0.25000000000000 0.00000000000000 173.054 > 33 58 Yb 0.50000000000000 0.25000000000000 0.00000000000000 173.054 > 33 59 Yb 0.00000000000000 0.75000000000000 0.00000000000000 173.054 > 33 60 Yb 0.50000000000000 0.75000000000000 0.00000000000000 173.054 > 33 61 Yb 0.00000000000000 0.25000000000000 0.50000000000000 173.054 > 33 62 Yb 0.50000000000000 0.25000000000000 0.50000000000000 173.054 > 33 63 Yb 0.00000000000000 0.75000000000000 0.50000000000000 173.054 > 33 64 Yb 0.50000000000000 0.75000000000000 0.50000000000000 173.054 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.2557202 0.0000000 0.0000000 0.0000000 7.2557202 0.0000000 0.0000000 0.0000000 7.2557202 -------------------------- Born effective charges -------------------------- 1 Te -2.4547410 0.0000000 0.0000000 0.0000000 -2.4547410 0.0000000 0.0000000 0.0000000 -2.4547410 2 Yb 2.4547410 0.0000000 0.0000000 0.0000000 2.4547410 0.0000000 0.0000000 0.0000000 2.4547410 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 14 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.06, Number of G-points: 307, Lambda: 0.30 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/104) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.347 ( 0.000 0.000 0.000) 0.000 3.347 ( 0.000 0.000 0.000) 0.000 3.347 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/104) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( -11.877 11.877 11.877) 20.572 0.413 ( -11.877 11.877 11.877) 20.572 0.592 ( -17.058 17.058 17.058) 29.545 3.333 ( 0.766 -0.766 -0.766) 1.326 3.333 ( 0.766 -0.766 -0.766) 1.326 4.388 ( 1.417 -1.417 -1.417) 2.454 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -11.327 11.327 11.327) 19.619 0.813 ( -11.327 11.327 11.327) 19.619 1.169 ( -16.439 16.439 16.439) 28.473 3.296 ( 1.326 -1.326 -1.326) 2.297 3.296 ( 1.326 -1.326 -1.326) 2.297 4.319 ( 2.541 -2.541 -2.541) 4.401 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -10.620 10.620 10.620) 18.395 1.191 ( -10.620 10.620 10.620) 18.395 1.719 ( -15.475 15.475 15.475) 26.803 3.243 ( 1.752 -1.752 -1.752) 3.035 3.243 ( 1.752 -1.752 -1.752) 3.035 4.217 ( 3.364 -3.364 -3.364) 5.826 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( -9.817 9.817 9.817) 17.003 1.543 ( -9.817 9.817 9.817) 17.003 2.230 ( -14.194 14.194 14.194) 24.584 3.174 ( 2.309 -2.309 -2.309) 3.999 3.174 ( 2.309 -2.309 -2.309) 3.999 4.088 ( 4.171 -4.171 -4.171) 7.224 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -8.604 8.604 8.604) 14.903 1.862 ( -8.604 8.604 8.604) 14.903 2.691 ( -12.578 12.578 12.578) 21.785 3.083 ( 3.006 -3.006 -3.006) 5.207 3.083 ( 3.006 -3.006 -3.006) 5.207 3.926 ( 5.270 -5.270 -5.270) 9.128 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( -5.956 5.956 5.956) 10.316 2.119 ( -5.956 5.956 5.956) 10.316 2.976 ( 2.933 -2.933 -2.933) 5.080 2.976 ( 2.933 -2.933 -2.933) 5.080 3.090 ( -10.504 10.504 10.504) 18.194 3.722 ( 6.621 -6.621 -6.621) 11.468 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( -0.000 0.000 0.000) 0.000 2.232 ( -0.000 0.000 0.000) 0.000 2.916 ( 0.000 -0.000 -0.000) 0.000 2.916 ( 0.000 -0.000 -0.000) 0.000 3.356 ( -0.000 0.000 0.000) 0.000 3.523 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 16 (9/104) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 0.000 -0.000 13.870) 13.870 0.329 ( 0.000 -0.000 13.870) 13.870 0.832 ( 0.000 -0.000 35.451) 35.451 3.359 ( 0.000 -0.000 1.074) 1.074 3.359 ( 0.000 -0.000 1.074) 1.074 4.331 ( -0.000 0.000 -7.106) 7.106 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -9.780 9.780 10.068) 17.107 0.667 ( -13.187 13.187 9.925) 21.126 1.270 ( -3.645 3.645 32.410) 32.817 3.323 ( 3.345 -3.345 0.712) 4.784 3.358 ( 1.360 -1.360 1.509) 2.444 4.258 ( -1.511 1.511 -9.514) 9.751 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -11.738 11.738 7.178) 18.085 1.087 ( -13.513 13.513 9.001) 21.124 1.728 ( -6.149 6.149 27.562) 28.902 3.243 ( 3.213 -3.213 -1.170) 4.691 3.333 ( 2.483 -2.483 1.871) 3.979 4.173 ( -0.726 0.726 -9.797) 9.851 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -12.081 12.081 5.430) 17.928 1.484 ( -11.637 11.637 9.610) 19.058 2.176 ( -8.099 8.099 21.763) 24.593 3.152 ( 2.568 -2.568 -3.040) 4.737 3.287 ( 3.538 -3.538 1.954) 5.372 4.066 ( 0.535 -0.535 -9.280) 9.311 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -11.717 11.717 4.256) 17.109 1.836 ( -9.149 9.149 9.821) 16.244 2.588 ( -9.360 9.360 14.317) 19.498 3.059 ( 2.187 -2.187 -2.951) 4.275 3.213 ( 4.722 -4.722 1.599) 6.866 3.933 ( 2.175 -2.175 -8.678) 9.207 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( -10.311 10.311 3.166) 14.922 2.110 ( -5.666 5.666 7.016) 10.651 2.853 ( -5.407 5.407 -4.467) 8.856 3.069 ( -2.897 2.897 10.952) 11.694 3.107 ( 5.744 -5.744 0.935) 8.178 3.764 ( 4.248 -4.248 -8.170) 10.141 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( -6.450 6.450 1.656) 9.270 2.210 ( -0.308 0.308 -3.131) 3.161 2.882 ( -3.220 3.220 -0.937) 4.649 2.984 ( 5.076 -5.076 0.413) 7.190 3.319 ( -5.275 5.275 7.581) 10.636 3.561 ( 5.010 -5.010 -5.747) 9.123 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 3.431 -3.431 -12.654) 13.552 2.227 ( 1.902 -1.902 -0.353) 2.713 2.920 ( 0.251 -0.251 0.325) 0.481 2.985 ( -2.655 2.655 3.814) 5.352 3.231 ( 8.627 -8.627 -5.309) 13.305 3.629 ( -6.615 6.615 4.868) 10.545 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 4.928 -4.928 -16.583) 17.987 2.078 ( 9.188 -9.188 -1.613) 13.093 2.845 ( 11.003 -11.003 -9.034) 17.994 2.970 ( -3.741 3.741 -0.210) 5.294 3.168 ( -0.024 0.024 9.013) 9.013 3.824 ( -6.796 6.796 1.864) 9.789 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 5.761 -5.761 -17.921) 19.686 1.804 ( 12.388 -12.388 -2.021) 17.635 2.445 ( 14.703 -14.703 -8.297) 22.388 3.059 ( -4.296 4.296 -0.926) 6.145 3.268 ( 0.595 -0.595 8.755) 8.796 3.983 ( -6.444 6.444 -0.406) 9.123 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 6.674 -6.674 -17.639) 20.005 1.477 ( 13.988 -13.988 -2.065) 19.890 1.991 ( 17.306 -17.306 -6.621) 25.354 3.141 ( -3.932 3.932 -1.095) 5.667 3.338 ( 1.374 -1.374 7.356) 7.608 4.115 ( -5.997 5.997 -1.438) 8.602 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 8.126 -8.126 -14.368) 18.398 1.120 ( 15.119 -15.119 -1.656) 21.445 1.505 ( 19.534 -19.534 -4.052) 27.921 3.215 ( -3.426 3.426 -0.670) 4.891 3.374 ( 1.496 -1.496 4.702) 5.156 4.227 ( -5.204 5.204 -1.284) 7.471 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 9.848 -9.848 0.000) 13.927 0.752 ( 15.982 -15.982 0.000) 22.602 1.011 ( 21.234 -21.234 0.000) 30.029 3.282 ( -2.648 2.648 0.000) 3.745 3.373 ( 1.111 -1.111 0.000) 1.571 4.324 ( -3.793 3.793 0.000) 5.364 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 0.000 -0.000 11.888) 11.888 0.626 ( 0.000 -0.000 11.888) 11.888 1.607 ( 0.000 -0.000 31.704) 31.704 3.392 ( 0.000 -0.000 1.641) 1.641 3.392 ( 0.000 -0.000 1.641) 1.641 4.092 ( -0.000 0.000 -13.553) 13.553 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -6.778 6.778 9.408) 13.431 0.892 ( -10.729 10.729 9.274) 17.783 1.973 ( -1.671 1.671 28.123) 28.222 3.343 ( 4.876 -4.876 0.631) 6.924 3.397 ( 1.223 -1.223 1.737) 2.452 3.974 ( -3.625 3.625 -14.593) 15.467 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -9.673 9.673 6.910) 15.326 1.275 ( -13.678 13.678 7.444) 20.727 2.316 ( -2.848 2.848 22.179) 22.542 3.217 ( 4.995 -4.995 -1.442) 7.210 3.376 ( 2.341 -2.341 1.743) 3.742 3.904 ( -3.421 3.421 -12.612) 13.508 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -10.773 10.773 5.246) 16.113 1.669 ( -13.123 13.123 6.780) 19.759 2.587 ( -3.617 3.617 10.219) 11.428 3.114 ( 3.040 -3.040 1.683) 4.618 3.328 ( 3.585 -3.585 1.522) 5.293 3.831 ( -1.421 1.421 -10.154) 10.351 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -10.706 10.706 4.033) 15.668 2.007 ( -9.516 9.516 5.099) 14.391 2.678 ( -3.728 3.728 -7.226) 8.945 3.166 ( -0.455 0.455 11.911) 11.928 3.244 ( 5.015 -5.015 1.075) 7.174 3.730 ( 1.145 -1.145 -8.108) 8.268 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( -9.161 9.161 2.756) 13.245 2.145 ( -1.223 1.223 -5.177) 5.458 2.721 ( -7.978 7.978 -4.240) 12.053 3.124 ( 6.114 -6.114 0.618) 8.668 3.338 ( -1.977 1.977 10.155) 10.533 3.594 ( 3.422 -3.422 -5.630) 7.424 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 3.144 -3.144 -14.288) 14.964 2.192 ( -4.853 4.853 1.117) 6.954 2.910 ( -7.452 7.452 1.855) 10.701 2.994 ( 5.200 -5.200 0.452) 7.368 3.353 ( 5.659 -5.659 -1.841) 8.212 3.564 ( -2.926 2.926 3.920) 5.700 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 4.622 -4.622 -16.272) 17.536 2.218 ( 3.348 -3.348 -0.435) 4.755 2.929 ( 0.522 -0.522 0.399) 0.839 2.960 ( 4.950 -4.950 -4.481) 8.312 3.272 ( 0.612 -0.612 7.250) 7.301 3.687 ( -5.184 5.184 -0.080) 7.332 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 5.767 -5.767 -14.650) 16.767 2.048 ( 9.900 -9.900 -0.929) 14.031 2.684 ( 12.314 -12.314 -4.795) 18.063 2.966 ( -2.992 2.992 -0.110) 4.233 3.385 ( 0.085 -0.085 9.505) 9.506 3.801 ( -6.928 6.928 -3.647) 10.454 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 7.132 -7.132 -9.737) 14.019 1.772 ( 12.916 -12.916 -0.722) 18.280 2.318 ( 15.560 -15.560 -2.731) 22.175 3.043 ( -3.786 3.786 -0.364) 5.366 3.454 ( 1.766 -1.766 5.915) 6.421 3.929 ( -7.607 7.607 -2.959) 11.157 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 8.473 -8.473 0.000) 11.983 1.452 ( 14.417 -14.417 0.000) 20.389 1.916 ( 17.961 -17.961 0.000) 25.401 3.128 ( -3.782 3.782 0.000) 5.349 3.444 ( 1.908 -1.908 0.000) 2.698 4.079 ( -6.741 6.741 0.000) 9.533 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 0.000 -0.000 9.149) 9.149 0.869 ( 0.000 -0.000 9.149) 9.149 2.261 ( 0.000 -0.000 24.564) 24.564 3.429 ( 0.000 -0.000 1.516) 1.516 3.429 ( 0.000 -0.000 1.516) 1.516 3.727 ( -0.000 0.000 -17.477) 17.477 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -5.432 5.432 7.235) 10.553 1.082 ( -9.461 9.461 7.162) 15.177 2.511 ( -0.413 0.413 16.775) 16.785 3.327 ( 6.085 -6.085 -2.420) 8.940 3.433 ( 1.088 -1.088 1.318) 2.026 3.648 ( -5.971 5.971 -11.372) 14.165 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -8.623 8.623 5.449) 13.356 1.426 ( -13.446 13.446 5.590) 19.819 2.617 ( 0.357 -0.357 -0.310) 0.592 3.225 ( 2.814 -2.814 5.404) 6.711 3.409 ( 2.212 -2.212 1.099) 3.316 3.660 ( -3.881 3.881 -7.503) 9.296 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -10.073 10.073 4.181) 14.846 1.797 ( -13.152 13.152 4.333) 19.097 2.516 ( -0.293 0.293 -13.587) 13.593 3.306 ( 0.346 -0.346 12.109) 12.119 3.354 ( 3.582 -3.582 0.806) 5.130 3.645 ( -1.303 1.303 -5.641) 5.935 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( -10.016 10.016 3.077) 14.495 2.032 ( -3.743 3.743 -4.922) 7.228 2.445 ( -8.907 8.907 -8.928) 15.439 3.262 ( 5.117 -5.117 0.503) 7.254 3.436 ( 0.038 -0.038 9.525) 9.525 3.592 ( 1.100 -1.100 -3.346) 3.690 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 2.642 -2.642 -14.644) 15.113 2.055 ( -8.206 8.206 1.824) 11.747 2.685 ( -12.638 12.638 0.100) 17.873 3.135 ( 6.169 -6.169 0.328) 8.730 3.447 ( 3.654 -3.654 -0.756) 5.223 3.582 ( -0.067 0.067 4.568) 4.569 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 3.968 -3.968 -13.537) 14.654 2.211 ( -3.648 3.648 0.520) 5.186 2.925 ( -6.122 6.122 -0.407) 8.668 3.003 ( 5.103 -5.103 0.313) 7.224 3.356 ( 2.416 -2.416 1.794) 3.860 3.627 ( -0.407 0.407 1.283) 1.406 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 5.145 -5.145 -8.235) 10.989 2.210 ( 4.100 -4.100 -0.192) 5.801 2.879 ( 7.327 -7.327 -1.965) 10.547 2.936 ( 0.718 -0.718 0.175) 1.030 3.453 ( -4.418 4.418 7.334) 9.635 3.629 ( -1.725 1.725 -4.399) 5.030 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 6.396 -6.396 0.000) 9.045 2.037 ( 10.133 -10.133 0.000) 14.330 2.629 ( 12.630 -12.630 0.000) 17.862 2.965 ( -2.689 2.689 0.000) 3.803 3.540 ( 2.204 -2.204 0.000) 3.117 3.714 ( -8.977 8.977 0.000) 12.695 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 0.000 -0.000 6.250) 6.250 1.045 ( 0.000 -0.000 6.250) 6.250 2.638 ( 0.000 -0.000 3.613) 3.613 3.391 ( -0.000 0.000 -6.940) 6.940 3.458 ( 0.000 -0.000 0.924) 0.924 3.458 ( 0.000 -0.000 0.924) 0.924 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -4.963 4.963 4.796) 8.501 1.218 ( -8.971 8.971 4.740) 13.544 2.561 ( 1.169 -1.169 -13.322) 13.424 3.357 ( 1.799 -1.799 7.943) 8.340 3.455 ( 0.986 -0.986 0.637) 1.533 3.518 ( -3.324 3.324 -1.583) 4.961 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -8.302 8.302 3.604) 12.282 1.530 ( -13.351 13.351 3.573) 19.216 2.338 ( 0.979 -0.979 -19.087) 19.137 3.426 ( 2.113 -2.113 0.419) 3.017 3.445 ( 0.373 -0.373 9.676) 9.691 3.562 ( -1.903 1.903 -1.014) 2.876 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( -9.822 9.822 2.643) 14.140 1.852 ( -9.342 9.342 -0.734) 13.232 2.140 ( -4.746 4.746 -15.342) 16.746 3.366 ( 3.537 -3.537 0.249) 5.008 3.518 ( 0.000 -0.000 2.094) 2.094 3.597 ( 0.065 -0.065 4.490) 4.491 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 1.943 -1.943 -12.734) 13.027 1.869 ( -9.625 9.625 1.646) 13.710 2.356 ( -15.324 15.324 -0.577) 21.679 3.269 ( 5.089 -5.089 0.148) 7.199 3.498 ( 1.744 -1.744 -1.124) 2.710 3.649 ( 0.734 -0.734 4.951) 5.059 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 3.053 -3.053 -7.965) 9.060 2.084 ( -7.653 7.653 0.629) 10.841 2.691 ( -13.203 13.203 0.211) 18.673 3.140 ( 6.099 -6.099 0.101) 8.626 3.429 ( 3.105 -3.105 -0.376) 4.407 3.666 ( 1.321 -1.321 1.944) 2.696 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 4.092 -4.092 0.000) 5.787 2.217 ( -3.202 3.202 0.000) 4.528 2.916 ( -4.579 4.579 0.000) 6.475 3.007 ( 5.035 -5.035 0.000) 7.121 3.387 ( -1.048 1.048 0.000) 1.481 3.637 ( 1.909 -1.909 0.000) 2.700 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 0.000 -0.000 3.678) 3.678 1.158 ( 0.000 -0.000 3.678) 3.678 2.374 ( -0.000 0.000 -20.386) 20.386 3.472 ( 0.000 -0.000 0.310) 0.310 3.472 ( 0.000 -0.000 0.310) 0.310 3.485 ( 0.000 -0.000 9.746) 9.746 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -4.915 4.915 2.621) 7.429 1.301 ( -8.892 8.892 2.614) 12.844 2.126 ( 0.591 -0.591 -20.420) 20.437 3.464 ( 0.925 -0.925 0.133) 1.315 3.485 ( -0.877 0.877 0.185) 1.254 3.595 ( -0.025 0.025 8.389) 8.389 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -8.320 8.320 1.760) 11.898 1.592 ( -13.156 13.156 1.922) 18.705 1.901 ( -0.097 0.097 -16.491) 16.491 3.431 ( 2.050 -2.050 0.054) 2.900 3.505 ( -0.881 0.881 -0.505) 1.344 3.674 ( 0.342 -0.342 6.010) 6.030 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -9.776 9.776 0.899) 13.855 1.700 ( 1.199 -1.199 -7.446) 7.637 1.986 ( -15.927 15.927 -0.759) 22.538 3.368 ( 3.492 -3.492 0.028) 4.938 3.508 ( 0.159 -0.159 -0.528) 0.574 3.714 ( 0.739 -0.739 2.974) 3.152 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 2.172 -2.172 0.000) 3.072 1.888 ( -9.498 9.498 0.000) 13.432 2.355 ( -15.819 15.819 0.000) 22.372 3.270 ( 5.058 -5.058 0.000) 7.153 3.484 ( 1.766 -1.766 0.000) 2.498 3.708 ( 1.184 -1.184 0.000) 1.674 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 0.000 -0.000 1.640) 1.640 1.218 ( 0.000 -0.000 1.640) 1.640 1.914 ( -0.000 0.000 -16.937) 16.937 3.474 ( 0.000 -0.000 0.005) 0.005 3.474 ( 0.000 -0.000 0.005) 0.005 3.682 ( 0.000 -0.000 6.298) 6.298 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -4.980 4.980 0.818) 7.090 1.341 ( -9.081 9.081 0.906) 12.874 1.754 ( 0.387 -0.387 -9.690) 9.706 3.464 ( 0.898 -0.898 -0.014) 1.270 3.483 ( -0.672 0.672 -0.104) 0.956 3.735 ( 0.199 -0.199 3.219) 3.232 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -8.366 8.366 0.000) 11.831 1.625 ( -14.458 14.458 0.000) 20.447 1.682 ( 0.895 -0.895 0.000) 1.266 3.431 ( 2.029 -2.029 0.000) 2.869 3.498 ( -0.660 0.660 0.000) 0.934 3.745 ( 0.468 -0.468 0.000) 0.661 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 0.000 -0.000 0.000) 0.000 1.236 ( 0.000 -0.000 0.000) 0.000 1.702 ( 0.000 -0.000 0.000) 0.000 3.474 ( 0.000 -0.000 0.000) 0.000 3.474 ( 0.000 -0.000 0.000) 0.000 3.755 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 236 (58/104) ======================= q-point: ( 0.21 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 6.552 10.548) 12.417 0.980 ( 0.000 23.547 8.212) 24.938 1.663 ( 0.000 5.401 29.735) 30.222 3.262 ( -0.000 -7.743 0.211) 7.746 3.406 ( 0.000 1.218 1.711) 2.100 4.141 ( -0.000 1.276 -11.460) 11.531 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -11.266 6.639 8.259) 15.466 1.351 ( -2.210 22.468 7.584) 23.816 2.062 ( -2.283 6.721 25.015) 26.003 3.169 ( -0.065 -7.306 -1.169) 7.399 3.413 ( 4.955 1.559 1.739) 5.478 4.028 ( -2.473 -0.608 -11.448) 11.727 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -15.519 6.215 6.288) 17.861 1.709 ( -3.038 19.161 7.607) 20.839 2.433 ( -4.238 7.915 18.045) 20.155 3.075 ( -0.053 -5.957 -1.615) 6.172 3.370 ( 7.796 0.801 1.259) 7.937 3.919 ( -3.020 -2.493 -10.211) 10.936 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( -16.543 5.826 4.918) 18.216 2.019 ( -2.739 13.702 6.666) 15.482 2.721 ( -5.033 8.354 3.490) 10.359 3.028 ( -0.762 -3.880 5.500) 6.774 3.284 ( 8.694 -0.951 0.629) 8.768 3.801 ( -1.161 -3.798 -8.514) 9.395 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( -15.156 5.085 3.625) 16.392 2.197 ( -0.746 4.648 0.310) 4.717 2.811 ( -3.032 7.554 -5.755) 9.969 3.093 ( 2.355 -5.918 3.532) 7.283 3.239 ( 1.185 3.497 8.526) 9.292 3.659 ( 2.434 -4.464 -6.689) 8.402 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( -4.807 0.000 -4.807) 6.799 2.154 ( -3.301 -0.000 -3.301) 4.668 2.877 ( -2.718 0.000 -2.718) 3.844 3.003 ( 2.967 -0.000 2.967) 4.196 3.380 ( 1.926 0.000 1.926) 2.723 3.531 ( 0.490 -0.000 0.490) 0.692 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 0.000 5.040 8.560) 9.933 1.160 ( 0.000 21.287 7.314) 22.509 2.286 ( 0.000 2.301 23.391) 23.504 3.263 ( -0.000 -9.719 -0.596) 9.737 3.446 ( 0.000 1.380 1.609) 2.120 3.833 ( -0.000 4.665 -14.226) 14.972 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -9.600 5.693 6.593) 12.963 1.507 ( -2.681 22.325 6.082) 23.293 2.538 ( -0.945 2.265 13.498) 13.720 3.152 ( 0.555 -7.228 0.748) 7.288 3.447 ( 5.317 1.509 1.113) 5.638 3.752 ( -4.148 1.834 -11.144) 12.031 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -14.304 5.734 4.991) 16.198 1.854 ( -3.930 19.350 5.128) 20.400 2.626 ( -1.146 1.877 -4.449) 4.963 3.152 ( -0.451 -2.976 9.970) 10.415 3.389 ( 7.109 -0.283 0.426) 7.128 3.700 ( -3.640 -0.481 -7.682) 8.514 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -15.574 5.496 3.779) 16.942 2.105 ( -1.960 9.180 -0.109) 9.387 2.590 ( -3.421 7.680 -9.969) 13.041 3.230 ( 2.067 -5.387 4.129) 7.095 3.339 ( 3.181 0.902 7.789) 8.462 3.637 ( -0.024 -1.584 -5.146) 5.384 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( -12.423 3.548 0.723) 12.939 2.063 ( 0.746 -0.447 -10.395) 10.431 2.716 ( -7.474 11.200 -2.176) 13.639 3.117 ( 4.671 -6.756 0.336) 8.221 3.441 ( 1.451 0.306 6.013) 6.193 3.557 ( 2.180 -1.273 -0.970) 2.705 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 3.251 -4.131 -15.530) 16.396 2.170 ( -7.629 1.904 0.966) 7.922 2.815 ( -6.256 -7.085 -2.487) 9.773 3.077 ( 2.121 5.990 2.812) 6.949 3.375 ( 7.638 -2.358 0.246) 7.998 3.598 ( -2.337 1.358 2.689) 3.812 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 4.490 -5.228 -13.984) 15.590 2.180 ( 1.694 -7.409 -0.653) 7.629 2.749 ( -6.248 -9.286 -2.079) 11.384 3.088 ( 10.880 3.242 -0.854) 11.385 3.368 ( -0.766 1.801 7.444) 7.697 3.658 ( -4.429 2.278 -2.436) 5.544 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 5.834 -6.255 -8.797) 12.269 1.976 ( 6.080 -16.529 -0.961) 17.638 2.643 ( 7.170 -7.656 -1.717) 10.628 3.019 ( 4.239 4.565 -0.165) 6.231 3.482 ( 0.323 -1.083 7.593) 7.676 3.720 ( -9.125 4.159 -4.952) 11.185 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 7.416 -7.019 -0.000) 10.210 1.675 ( 7.000 -21.001 0.000) 22.137 2.386 ( 19.300 -7.120 -0.000) 20.572 3.073 ( -1.085 6.480 -0.000) 6.570 3.488 ( 1.862 -2.193 0.000) 2.877 3.858 ( -11.615 2.843 0.000) 11.958 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 0.000 4.284 5.954) 7.335 1.309 ( 0.000 19.910 5.619) 20.688 2.623 ( 0.000 -1.011 1.505) 1.813 3.257 ( -0.000 -6.121 3.128) 6.874 3.476 ( 0.000 1.571 1.024) 1.875 3.572 ( -0.000 4.278 -6.946) 8.157 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -9.117 5.111 4.449) 11.359 1.628 ( -2.825 21.773 4.438) 22.400 2.523 ( 0.412 -1.487 -13.386) 13.475 3.301 ( -0.216 -2.474 10.704) 10.988 3.460 ( 5.074 0.711 0.244) 5.129 3.577 ( -4.276 1.408 -3.798) 5.890 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( -14.093 5.316 3.329) 15.426 1.937 ( -3.320 16.043 1.413) 16.443 2.346 ( -1.252 3.745 -16.035) 16.514 3.347 ( 2.149 -4.607 1.545) 5.313 3.456 ( 2.051 0.534 8.384) 8.647 3.589 ( -1.427 0.573 -2.117) 2.617 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( -14.853 4.809 2.018) 15.742 1.946 ( 1.274 -0.538 -12.853) 12.928 2.433 ( -7.947 16.920 -2.478) 18.857 3.246 ( 3.469 -6.951 -0.306) 7.775 3.521 ( 2.496 0.236 2.657) 3.653 3.589 ( 0.434 -0.524 3.284) 3.354 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 2.410 -3.483 -13.287) 13.946 2.024 ( -12.619 4.601 1.157) 13.482 2.690 ( -9.724 9.189 -0.576) 13.391 3.127 ( 3.663 -4.785 0.481) 6.045 3.470 ( 5.998 -0.667 -0.474) 6.054 3.627 ( 0.228 -1.103 3.678) 3.846 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 3.465 -4.599 -8.115) 9.950 2.184 ( -6.537 1.154 0.293) 6.645 2.773 ( -7.401 -9.474 -1.002) 12.064 3.117 ( 4.044 6.757 0.729) 7.909 3.402 ( 3.388 0.919 1.272) 3.734 3.629 ( 0.680 -1.765 0.330) 1.920 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 4.643 -5.645 0.000) 7.309 2.172 ( 2.044 -8.452 0.000) 8.696 2.724 ( -5.724 -9.367 0.000) 10.978 3.078 ( 11.537 3.097 -0.000) 11.945 3.501 ( -7.829 6.553 0.000) 10.210 3.585 ( 1.613 -2.551 0.000) 3.018 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 0.000 3.886 3.527) 5.248 1.416 ( 0.000 19.539 3.664) 19.880 2.352 ( -0.000 -1.553 -19.615) 19.676 3.431 ( 0.000 -2.142 5.910) 6.286 3.492 ( 0.000 1.753 0.396) 1.797 3.514 ( 0.000 0.805 3.319) 3.416 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -9.270 4.772 2.459) 10.712 1.708 ( -2.668 20.806 2.451) 21.120 2.112 ( 0.048 0.350 -19.186) 19.189 3.418 ( 1.118 -3.344 -0.246) 3.534 3.520 ( 0.090 2.091 0.756) 2.226 3.592 ( -0.305 -0.300 7.140) 7.153 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -14.291 5.025 1.669) 15.241 1.819 ( 0.816 -0.106 -11.598) 11.627 2.108 ( -6.033 20.314 -2.388) 21.325 3.344 ( 1.794 -5.673 -0.465) 5.968 3.538 ( 1.429 1.855 -0.350) 2.367 3.660 ( 0.263 -0.920 5.556) 5.637 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 1.519 -2.733 -7.876) 8.474 1.816 ( -15.052 5.140 0.566) 15.915 2.417 ( -8.797 17.912 -0.018) 19.956 3.240 ( 2.603 -7.193 -0.142) 7.651 3.519 ( 3.941 0.965 -0.361) 4.073 3.688 ( 0.653 -1.552 2.596) 3.094 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 2.425 -3.699 0.000) 4.423 2.038 ( -12.541 4.427 0.000) 13.299 2.683 ( -10.060 7.695 0.000) 12.665 3.134 ( 3.285 -3.658 0.000) 4.917 3.464 ( 5.905 -0.002 -0.000) 5.905 3.671 ( 1.068 -2.119 0.000) 2.373 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 0.000 3.691 1.577) 4.014 1.479 ( 0.000 19.704 1.912) 19.797 1.905 ( -0.000 -0.566 -16.732) 16.741 3.451 ( -0.000 -2.213 -0.325) 2.237 3.497 ( 0.000 1.885 0.055) 1.886 3.678 ( 0.000 -0.368 6.179) 6.190 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -9.560 4.626 0.790) 10.649 1.712 ( -0.193 4.023 -4.280) 5.877 1.792 ( -2.614 17.812 -4.177) 18.480 3.408 ( 0.519 -4.078 -0.282) 4.121 3.520 ( 0.498 2.392 -0.071) 2.444 3.724 ( 0.195 -0.763 3.118) 3.216 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -14.596 5.052 0.000) 15.446 1.649 ( 0.954 -2.033 0.000) 2.245 2.097 ( -6.289 22.194 -0.000) 23.068 3.338 ( 1.343 -6.013 0.000) 6.161 3.533 ( 1.960 2.077 -0.000) 2.856 3.727 ( 0.460 -1.229 0.000) 1.312 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 0.000 3.633 0.000) 3.633 1.503 ( 0.000 20.403 0.000) 20.403 1.692 ( -0.000 -0.880 0.000) 0.880 3.447 ( -0.000 -2.524 0.000) 2.524 3.497 ( 0.000 1.933 0.000) 1.933 3.750 ( -0.000 -0.466 0.000) 0.466 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 0.000 6.120 5.309) 8.102 1.810 ( 0.000 21.216 4.941) 21.784 2.614 ( -0.000 1.026 -3.061) 3.229 3.147 ( 0.000 -3.544 9.445) 10.088 3.525 ( 0.000 2.510 1.286) 2.820 3.605 ( -0.000 -1.722 -9.030) 9.193 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -8.572 5.630 3.958) 10.993 2.069 ( -0.909 13.447 1.603) 13.573 2.546 ( -0.740 5.503 -11.555) 12.820 3.241 ( -0.068 -3.298 9.712) 10.257 3.452 ( 5.005 -2.042 -1.096) 5.516 3.595 ( -3.131 0.919 -1.573) 3.622 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -13.862 4.732 2.911) 14.934 2.089 ( 0.794 -0.518 -10.472) 10.514 2.591 ( -3.434 13.661 -5.127) 14.990 3.201 ( 2.516 -7.784 -0.311) 8.187 3.463 ( 0.956 0.117 8.107) 8.164 3.603 ( 1.154 0.874 -0.911) 1.710 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( -6.361 0.000 -6.361) 8.995 1.920 ( -6.880 -0.000 -6.880) 9.730 2.691 ( -4.108 0.000 -4.108) 5.809 3.116 ( 1.597 -0.000 1.597) 2.258 3.525 ( 3.535 -0.000 3.535) 4.999 3.581 ( 1.633 0.000 1.633) 2.310 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 0.000 5.585 3.175) 6.424 1.898 ( 0.000 18.844 2.313) 18.985 2.336 ( -0.000 1.877 -17.164) 17.266 3.368 ( 0.000 -3.906 4.067) 5.639 3.509 ( 0.000 -1.170 3.468) 3.660 3.546 ( 0.000 2.797 0.612) 2.863 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( -8.773 5.227 2.185) 10.443 1.966 ( 0.408 0.200 -12.122) 12.130 2.322 ( -2.202 17.786 -4.272) 18.424 3.299 ( 1.165 -7.067 -1.297) 7.279 3.564 ( 1.317 0.393 5.885) 6.044 3.591 ( -0.392 1.355 1.799) 2.287 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( -12.947 3.900 0.821) 13.546 1.775 ( -0.143 -2.600 -13.224) 13.478 2.530 ( -4.272 13.028 -1.064) 13.752 3.186 ( 1.669 -6.570 -0.454) 6.794 3.583 ( 3.507 1.893 0.414) 4.007 3.632 ( 0.131 -1.451 4.402) 4.637 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 1.875 -4.215 -8.250) 9.452 1.915 ( -15.355 3.516 0.559) 15.762 2.629 ( -4.442 -3.852 -1.323) 6.026 3.145 ( 0.359 2.826 0.733) 2.941 3.545 ( 6.393 1.186 0.057) 6.502 3.643 ( 0.448 -2.338 1.770) 2.967 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 2.777 -5.145 0.000) 5.847 2.098 ( -9.795 -0.014 0.000) 9.795 2.553 ( -6.058 -14.022 0.000) 15.275 3.230 ( -0.070 7.886 -0.000) 7.886 3.478 ( 6.472 1.125 -0.000) 6.569 3.613 ( 0.865 -2.837 0.000) 2.966 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 0.000 5.303 1.422) 5.490 1.827 ( -0.000 0.905 -10.799) 10.837 2.045 ( -0.000 20.226 -3.411) 20.511 3.363 ( 0.000 -5.584 -1.005) 5.674 3.555 ( -0.000 2.997 0.177) 3.002 3.663 ( -0.000 -0.990 5.847) 5.931 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( -9.086 5.036 0.727) 10.414 1.681 ( 0.452 -2.602 -8.463) 8.866 2.293 ( -2.440 19.815 -0.046) 19.965 3.275 ( 0.701 -7.199 -0.529) 7.253 3.584 ( 1.474 2.955 0.045) 3.303 3.697 ( 0.172 -1.635 2.843) 3.285 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 1.071 -3.474 0.000) 3.635 1.696 ( -14.582 4.397 0.000) 15.230 2.520 ( -4.298 11.783 -0.000) 12.543 3.182 ( 1.256 -5.761 0.000) 5.896 3.584 ( 3.854 2.270 -0.000) 4.473 3.687 ( 0.415 -2.233 0.000) 2.271 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 0.000 5.215 0.000) 5.215 1.660 ( -0.000 -1.991 0.000) 1.991 2.030 ( 0.000 23.151 0.000) 23.151 3.351 ( -0.000 -5.855 0.000) 5.855 3.557 ( 0.000 3.068 0.000) 3.068 3.732 ( -0.000 -1.238 0.000) 1.238 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 0.000 4.863 1.238) 5.018 1.783 ( 0.000 -3.121 -14.064) 14.406 2.483 ( -0.000 14.057 -1.112) 14.101 3.205 ( 0.000 -6.913 -0.881) 6.969 3.626 ( 0.000 3.020 0.315) 3.037 3.631 ( -0.000 -1.752 5.151) 5.441 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -3.368 0.000 -3.368) 4.763 1.612 ( -4.742 -0.000 -4.743) 6.707 2.566 ( -1.286 0.000 -1.286) 1.819 3.153 ( 0.253 -0.000 0.253) 0.358 3.646 ( 1.436 -0.000 1.436) 2.030 3.651 ( 0.997 0.000 0.997) 1.410 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 8.55e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 0.000 4.773 0.000) 4.773 1.598 ( -0.000 -3.402 0.000) 3.402 2.472 ( 0.000 12.881 0.000) 12.881 3.196 ( -0.000 -6.154 0.000) 6.154 3.629 ( 0.000 3.083 0.000) 3.083 3.692 ( -0.000 -2.268 0.000) 2.268 =================== 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 3/16464 10.0 581.688 581.688 581.688 -0.000 -0.000 0.000 3/16464 20.0 203.293 203.293 203.293 -0.000 0.000 0.000 3/16464 30.0 114.498 114.498 114.498 -0.000 0.000 0.000 3/16464 40.0 78.880 78.880 78.880 -0.000 0.000 0.000 3/16464 50.0 60.518 60.518 60.518 -0.000 0.000 0.000 3/16464 60.0 49.398 49.398 49.398 -0.000 0.000 0.000 3/16464 70.0 41.905 41.905 41.905 -0.000 0.000 0.000 3/16464 80.0 36.483 36.483 36.483 -0.000 0.000 0.000 3/16464 90.0 32.358 32.358 32.358 -0.000 0.000 0.000 3/16464 100.0 29.103 29.103 29.103 -0.000 0.000 0.000 3/16464 110.0 26.463 26.463 26.463 -0.000 0.000 0.000 3/16464 120.0 24.274 24.274 24.274 -0.000 0.000 0.000 3/16464 130.0 22.428 22.428 22.428 -0.000 0.000 0.000 3/16464 140.0 20.849 20.849 20.849 -0.000 0.000 0.000 3/16464 150.0 19.481 19.481 19.481 -0.000 0.000 0.000 3/16464 160.0 18.284 18.284 18.284 -0.000 0.000 0.000 3/16464 170.0 17.228 17.228 17.228 -0.000 0.000 0.000 3/16464 180.0 16.289 16.289 16.289 -0.000 0.000 0.000 3/16464 190.0 15.448 15.448 15.448 -0.000 0.000 0.000 3/16464 200.0 14.690 14.690 14.690 -0.000 0.000 0.000 3/16464 210.0 14.004 14.004 14.004 -0.000 0.000 0.000 3/16464 220.0 13.380 13.380 13.380 -0.000 0.000 0.000 3/16464 230.0 12.810 12.810 12.810 -0.000 0.000 0.000 3/16464 240.0 12.286 12.286 12.286 -0.000 0.000 0.000 3/16464 250.0 11.804 11.804 11.804 -0.000 0.000 0.000 3/16464 260.0 11.359 11.359 11.359 -0.000 0.000 0.000 3/16464 270.0 10.946 10.946 10.946 -0.000 0.000 0.000 3/16464 280.0 10.562 10.562 10.562 -0.000 0.000 0.000 3/16464 290.0 10.204 10.204 10.204 -0.000 0.000 0.000 3/16464 300.0 9.870 9.870 9.870 -0.000 0.000 0.000 3/16464 310.0 9.557 9.557 9.557 -0.000 0.000 0.000 3/16464 320.0 9.264 9.264 9.264 -0.000 0.000 0.000 3/16464 330.0 8.988 8.988 8.988 -0.000 0.000 0.000 3/16464 340.0 8.728 8.728 8.728 -0.000 0.000 0.000 3/16464 350.0 8.483 8.483 8.483 -0.000 0.000 0.000 3/16464 360.0 8.251 8.251 8.251 -0.000 0.000 0.000 3/16464 370.0 8.031 8.031 8.031 -0.000 0.000 0.000 3/16464 380.0 7.823 7.823 7.823 -0.000 0.000 0.000 3/16464 390.0 7.626 7.626 7.626 -0.000 0.000 0.000 3/16464 400.0 7.438 7.438 7.438 -0.000 0.000 0.000 3/16464 410.0 7.259 7.259 7.259 -0.000 0.000 0.000 3/16464 420.0 7.089 7.089 7.089 -0.000 0.000 0.000 3/16464 430.0 6.927 6.927 6.927 -0.000 0.000 0.000 3/16464 440.0 6.771 6.771 6.771 -0.000 0.000 0.000 3/16464 450.0 6.623 6.623 6.623 -0.000 0.000 0.000 3/16464 460.0 6.481 6.481 6.481 -0.000 0.000 0.000 3/16464 470.0 6.345 6.345 6.345 -0.000 0.000 0.000 3/16464 480.0 6.215 6.215 6.215 -0.000 0.000 0.000 3/16464 490.0 6.090 6.090 6.090 -0.000 0.000 0.000 3/16464 500.0 5.969 5.969 5.969 -0.000 0.000 0.000 3/16464 510.0 5.854 5.854 5.854 -0.000 0.000 0.000 3/16464 520.0 5.743 5.743 5.743 -0.000 0.000 0.000 3/16464 530.0 5.636 5.636 5.636 -0.000 0.000 0.000 3/16464 540.0 5.533 5.533 5.533 -0.000 0.000 0.000 3/16464 550.0 5.433 5.433 5.433 -0.000 0.000 0.000 3/16464 560.0 5.337 5.337 5.337 -0.000 0.000 0.000 3/16464 570.0 5.245 5.245 5.245 -0.000 0.000 0.000 3/16464 580.0 5.155 5.155 5.155 -0.000 0.000 0.000 3/16464 590.0 5.069 5.069 5.069 -0.000 0.000 0.000 3/16464 600.0 4.986 4.986 4.986 -0.000 0.000 0.000 3/16464 610.0 4.905 4.905 4.905 -0.000 0.000 0.000 3/16464 620.0 4.827 4.827 4.827 -0.000 0.000 0.000 3/16464 630.0 4.751 4.751 4.751 -0.000 0.000 0.000 3/16464 640.0 4.677 4.677 4.677 -0.000 0.000 0.000 3/16464 650.0 4.606 4.606 4.606 -0.000 0.000 0.000 3/16464 660.0 4.537 4.537 4.537 -0.000 0.000 0.000 3/16464 670.0 4.470 4.470 4.470 -0.000 0.000 0.000 3/16464 680.0 4.405 4.405 4.405 -0.000 0.000 0.000 3/16464 690.0 4.342 4.342 4.342 -0.000 0.000 0.000 3/16464 700.0 4.280 4.280 4.280 -0.000 0.000 0.000 3/16464 710.0 4.221 4.221 4.221 -0.000 0.000 0.000 3/16464 720.0 4.163 4.163 4.163 -0.000 0.000 0.000 3/16464 730.0 4.106 4.106 4.106 -0.000 0.000 0.000 3/16464 740.0 4.051 4.051 4.051 -0.000 0.000 0.000 3/16464 750.0 3.998 3.998 3.998 -0.000 0.000 0.000 3/16464 760.0 3.946 3.946 3.946 -0.000 0.000 0.000 3/16464 770.0 3.895 3.895 3.895 -0.000 0.000 0.000 3/16464 780.0 3.845 3.845 3.845 -0.000 0.000 0.000 3/16464 790.0 3.797 3.797 3.797 -0.000 0.000 0.000 3/16464 800.0 3.750 3.750 3.750 -0.000 0.000 0.000 3/16464 810.0 3.704 3.704 3.704 -0.000 0.000 0.000 3/16464 820.0 3.660 3.660 3.660 -0.000 0.000 0.000 3/16464 830.0 3.616 3.616 3.616 -0.000 0.000 0.000 3/16464 840.0 3.573 3.573 3.573 -0.000 0.000 0.000 3/16464 850.0 3.531 3.531 3.531 -0.000 0.000 0.000 3/16464 860.0 3.491 3.491 3.491 -0.000 0.000 0.000 3/16464 870.0 3.451 3.451 3.451 -0.000 0.000 0.000 3/16464 880.0 3.412 3.412 3.412 -0.000 0.000 0.000 3/16464 890.0 3.374 3.374 3.374 -0.000 0.000 0.000 3/16464 900.0 3.337 3.337 3.337 -0.000 0.000 0.000 3/16464 910.0 3.301 3.301 3.301 -0.000 0.000 0.000 3/16464 920.0 3.265 3.265 3.265 -0.000 0.000 0.000 3/16464 930.0 3.230 3.230 3.230 -0.000 0.000 0.000 3/16464 940.0 3.196 3.196 3.196 -0.000 0.000 0.000 3/16464 950.0 3.163 3.163 3.163 -0.000 0.000 0.000 3/16464 960.0 3.130 3.130 3.130 -0.000 0.000 0.000 3/16464 970.0 3.098 3.098 3.098 -0.000 0.000 0.000 3/16464 980.0 3.067 3.067 3.067 -0.000 0.000 0.000 3/16464 990.0 3.036 3.036 3.036 -0.000 0.000 0.000 3/16464 1000.0 3.006 3.006 3.006 -0.000 0.000 0.000 3/16464 Thermal conductivity related properties were written into "kappa-m141414.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:59:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|