----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:01:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.307454580000000 3.307454580000000 b 3.307454580000000 0.000000000000000 3.307454580000000 c 3.307454580000000 3.307454580000000 0.000000000000000 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 *2 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.614909160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.614909160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.614909160000000 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 1 3 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 1 *5 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 2 6 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 2 7 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 2 8 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.229818320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.229818320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.229818320000000 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 1 3 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 1 5 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 1 6 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 1 7 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 1 8 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 1 9 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 1 10 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 1 11 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 1 12 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 1 13 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 1 14 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 1 15 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 1 16 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 1 17 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 1 18 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 1 19 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 1 20 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 1 21 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 1 22 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 1 23 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 1 24 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 1 25 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 1 26 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 1 27 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 1 28 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 1 29 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 1 30 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 1 31 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 1 32 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 1 *33 Te 0.25000000000000 0.00000000000000 0.00000000000000 127.600 > 2 34 Te 0.75000000000000 0.00000000000000 0.00000000000000 127.600 > 2 35 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 2 36 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 2 37 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 2 38 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 2 39 Te 0.25000000000000 0.50000000000000 0.50000000000000 127.600 > 2 40 Te 0.75000000000000 0.50000000000000 0.50000000000000 127.600 > 2 41 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 > 2 42 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 2 43 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 2 44 Te 0.75000000000000 0.75000000000000 0.25000000000000 127.600 > 2 45 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 2 46 Te 0.75000000000000 0.25000000000000 0.75000000000000 127.600 > 2 47 Te 0.25000000000000 0.75000000000000 0.75000000000000 127.600 > 2 48 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 2 49 Te 0.00000000000000 0.00000000000000 0.25000000000000 127.600 > 2 50 Te 0.50000000000000 0.00000000000000 0.25000000000000 127.600 > 2 51 Te 0.00000000000000 0.50000000000000 0.25000000000000 127.600 > 2 52 Te 0.50000000000000 0.50000000000000 0.25000000000000 127.600 > 2 53 Te 0.00000000000000 0.00000000000000 0.75000000000000 127.600 > 2 54 Te 0.50000000000000 0.00000000000000 0.75000000000000 127.600 > 2 55 Te 0.00000000000000 0.50000000000000 0.75000000000000 127.600 > 2 56 Te 0.50000000000000 0.50000000000000 0.75000000000000 127.600 > 2 57 Te 0.00000000000000 0.25000000000000 0.00000000000000 127.600 > 2 58 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 2 59 Te 0.00000000000000 0.75000000000000 0.00000000000000 127.600 > 2 60 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 2 61 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 2 62 Te 0.50000000000000 0.25000000000000 0.50000000000000 127.600 > 2 63 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 2 64 Te 0.50000000000000 0.75000000000000 0.50000000000000 127.600 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2547958 0.0000000 0.0000000 0.0000000 6.2547958 0.0000000 0.0000000 0.0000000 6.2547958 -------------------------- Born effective charges -------------------------- 1 Sr 2.4022045 0.0000000 0.0000000 0.0000000 2.4022045 0.0000000 0.0000000 0.0000000 2.4022045 2 Te -2.4022045 0.0000000 0.0000000 0.0000000 -2.4022045 0.0000000 0.0000000 0.0000000 -2.4022045 ---------------------------------------------------------------------------- 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): 0.008 --------------------------------- 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 19:01:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:01:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.307454580000000 3.307454580000000 b 3.307454580000000 0.000000000000000 3.307454580000000 c 3.307454580000000 3.307454580000000 0.000000000000000 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 2 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.229818320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.229818320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.229818320000000 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 1 3 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 1 5 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 1 6 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 1 7 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 1 8 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 1 9 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 1 10 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 1 11 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 1 12 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 1 13 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 1 14 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 1 15 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 1 16 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 1 17 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 1 18 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 1 19 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 1 20 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 1 21 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 1 22 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 1 23 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 1 24 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 1 25 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 1 26 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 1 27 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 1 28 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 1 29 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 1 30 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 1 31 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 1 32 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 1 33 Te 0.25000000000000 0.00000000000000 0.00000000000000 127.600 > 33 34 Te 0.75000000000000 0.00000000000000 0.00000000000000 127.600 > 33 35 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 33 36 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 33 37 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 33 38 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 33 39 Te 0.25000000000000 0.50000000000000 0.50000000000000 127.600 > 33 40 Te 0.75000000000000 0.50000000000000 0.50000000000000 127.600 > 33 41 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 > 33 42 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 33 43 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 33 44 Te 0.75000000000000 0.75000000000000 0.25000000000000 127.600 > 33 45 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 33 46 Te 0.75000000000000 0.25000000000000 0.75000000000000 127.600 > 33 47 Te 0.25000000000000 0.75000000000000 0.75000000000000 127.600 > 33 48 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 33 49 Te 0.00000000000000 0.00000000000000 0.25000000000000 127.600 > 33 50 Te 0.50000000000000 0.00000000000000 0.25000000000000 127.600 > 33 51 Te 0.00000000000000 0.50000000000000 0.25000000000000 127.600 > 33 52 Te 0.50000000000000 0.50000000000000 0.25000000000000 127.600 > 33 53 Te 0.00000000000000 0.00000000000000 0.75000000000000 127.600 > 33 54 Te 0.50000000000000 0.00000000000000 0.75000000000000 127.600 > 33 55 Te 0.00000000000000 0.50000000000000 0.75000000000000 127.600 > 33 56 Te 0.50000000000000 0.50000000000000 0.75000000000000 127.600 > 33 57 Te 0.00000000000000 0.25000000000000 0.00000000000000 127.600 > 33 58 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 33 59 Te 0.00000000000000 0.75000000000000 0.00000000000000 127.600 > 33 60 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 33 61 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 33 62 Te 0.50000000000000 0.25000000000000 0.50000000000000 127.600 > 33 63 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 33 64 Te 0.50000000000000 0.75000000000000 0.50000000000000 127.600 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2547958 0.0000000 0.0000000 0.0000000 6.2547958 0.0000000 0.0000000 0.0000000 6.2547958 -------------------------- Born effective charges -------------------------- 1 Sr 2.4022045 0.0000000 0.0000000 0.0000000 2.4022045 0.0000000 0.0000000 0.0000000 2.4022045 2 Te -2.4022045 0.0000000 0.0000000 0.0000000 -2.4022045 0.0000000 0.0000000 0.0000000 -2.4022045 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (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 19:01:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:01:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.307454580000000 3.307454580000000 b 3.307454580000000 0.000000000000000 3.307454580000000 c 3.307454580000000 3.307454580000000 0.000000000000000 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 2 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.229818320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.229818320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.229818320000000 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 1 3 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 1 5 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 1 6 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 1 7 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 1 8 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 1 9 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 1 10 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 1 11 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 1 12 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 1 13 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 1 14 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 1 15 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 1 16 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 1 17 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 1 18 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 1 19 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 1 20 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 1 21 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 1 22 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 1 23 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 1 24 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 1 25 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 1 26 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 1 27 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 1 28 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 1 29 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 1 30 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 1 31 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 1 32 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 1 33 Te 0.25000000000000 0.00000000000000 0.00000000000000 127.600 > 33 34 Te 0.75000000000000 0.00000000000000 0.00000000000000 127.600 > 33 35 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 33 36 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 33 37 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 33 38 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 33 39 Te 0.25000000000000 0.50000000000000 0.50000000000000 127.600 > 33 40 Te 0.75000000000000 0.50000000000000 0.50000000000000 127.600 > 33 41 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 > 33 42 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 33 43 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 33 44 Te 0.75000000000000 0.75000000000000 0.25000000000000 127.600 > 33 45 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 33 46 Te 0.75000000000000 0.25000000000000 0.75000000000000 127.600 > 33 47 Te 0.25000000000000 0.75000000000000 0.75000000000000 127.600 > 33 48 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 33 49 Te 0.00000000000000 0.00000000000000 0.25000000000000 127.600 > 33 50 Te 0.50000000000000 0.00000000000000 0.25000000000000 127.600 > 33 51 Te 0.00000000000000 0.50000000000000 0.25000000000000 127.600 > 33 52 Te 0.50000000000000 0.50000000000000 0.25000000000000 127.600 > 33 53 Te 0.00000000000000 0.00000000000000 0.75000000000000 127.600 > 33 54 Te 0.50000000000000 0.00000000000000 0.75000000000000 127.600 > 33 55 Te 0.00000000000000 0.50000000000000 0.75000000000000 127.600 > 33 56 Te 0.50000000000000 0.50000000000000 0.75000000000000 127.600 > 33 57 Te 0.00000000000000 0.25000000000000 0.00000000000000 127.600 > 33 58 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 33 59 Te 0.00000000000000 0.75000000000000 0.00000000000000 127.600 > 33 60 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 33 61 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 33 62 Te 0.50000000000000 0.25000000000000 0.50000000000000 127.600 > 33 63 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 33 64 Te 0.50000000000000 0.75000000000000 0.50000000000000 127.600 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2547958 0.0000000 0.0000000 0.0000000 6.2547958 0.0000000 0.0000000 0.0000000 6.2547958 -------------------------- Born effective charges -------------------------- 1 Sr 2.4022045 0.0000000 0.0000000 0.0000000 2.4022045 0.0000000 0.0000000 0.0000000 2.4022045 2 Te -2.4022045 0.0000000 0.0000000 0.0000000 -2.4022045 0.0000000 0.0000000 0.0000000 -2.4022045 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) Max drift of fc2: -0.00000000 (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 ... [ 13 13 13 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.00, Number of G-points: 307, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-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 3.568 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.568 ( 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: 6.10e-05 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( -13.441 13.441 13.441) 23.281 0.473 ( -13.441 13.441 13.441) 23.281 0.687 ( -19.473 19.473 19.473) 33.728 3.543 ( 1.411 -1.411 -1.411) 2.443 3.543 ( 1.411 -1.411 -1.411) 2.443 4.827 ( 1.626 -1.626 -1.626) 2.816 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -13.003 13.003 13.003) 22.521 0.935 ( -13.003 13.003 13.003) 22.521 1.351 ( -18.454 18.454 18.454) 31.963 3.475 ( 2.404 -2.404 -2.404) 4.164 3.475 ( 2.404 -2.404 -2.404) 4.164 4.751 ( 2.615 -2.615 -2.615) 4.530 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -12.410 12.410 12.410) 21.495 1.378 ( -12.410 12.410 12.410) 21.495 1.964 ( -16.562 16.562 16.562) 28.686 3.379 ( 3.069 -3.069 -3.069) 5.316 3.379 ( 3.069 -3.069 -3.069) 5.316 4.654 ( 2.806 -2.806 -2.806) 4.860 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -11.646 11.646 11.646) 20.172 1.799 ( -11.646 11.646 11.646) 20.172 2.493 ( -13.558 13.558 13.558) 23.484 3.259 ( 3.904 -3.904 -3.904) 6.763 3.259 ( 3.904 -3.904 -3.904) 6.763 4.561 ( 2.486 -2.486 -2.486) 4.305 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( -10.415 10.415 10.415) 18.039 2.186 ( -10.415 10.415 10.415) 18.039 2.894 ( -9.200 9.200 9.200) 15.935 3.102 ( 5.150 -5.150 -5.150) 8.919 3.102 ( 5.150 -5.150 -5.150) 8.919 4.484 ( 1.877 -1.877 -1.877) 3.251 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( -7.033 7.033 7.033) 12.182 2.505 ( -7.033 7.033 7.033) 12.182 2.909 ( 5.152 -5.152 -5.152) 8.924 2.909 ( 5.152 -5.152 -5.152) 8.924 3.117 ( -3.341 3.341 3.341) 5.786 4.436 ( 0.766 -0.766 -0.766) 1.327 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 0.000 -0.000 15.820) 15.820 0.380 ( 0.000 -0.000 15.820) 15.820 0.956 ( 0.000 -0.000 39.996) 39.996 3.578 ( 0.000 -0.000 0.808) 0.808 3.578 ( 0.000 -0.000 0.808) 0.808 4.750 ( -0.000 0.000 -9.107) 9.107 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -11.039 11.039 11.622) 19.462 0.772 ( -14.997 14.997 11.546) 24.148 1.457 ( -4.284 4.284 36.182) 36.686 3.513 ( 4.929 -4.929 0.027) 6.971 3.563 ( 2.205 -2.205 1.187) 3.336 4.663 ( -2.508 2.508 -11.916) 12.433 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -13.484 13.484 8.450) 20.858 1.262 ( -15.482 15.482 10.781) 24.405 1.975 ( -6.702 6.702 30.155) 31.610 3.380 ( 4.799 -4.799 -2.833) 7.354 3.507 ( 3.932 -3.932 1.575) 5.779 4.581 ( -2.169 2.169 -11.514) 11.915 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -14.094 14.094 6.503) 20.966 1.732 ( -13.580 13.580 11.673) 22.474 2.453 ( -7.527 7.527 22.864) 25.220 3.229 ( 3.902 -3.902 -5.844) 8.037 3.418 ( 5.426 -5.426 1.621) 7.843 4.500 ( -1.686 1.686 -9.855) 10.139 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( -13.821 13.821 5.096) 20.200 2.160 ( -11.059 11.059 12.469) 20.002 2.827 ( -5.880 5.880 11.184) 13.936 3.071 ( 3.010 -3.010 -5.017) 6.580 3.288 ( 7.113 -7.113 1.051) 10.115 4.432 ( -1.425 1.425 -8.003) 8.253 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( -12.446 12.446 3.714) 17.989 2.516 ( -6.434 6.434 10.298) 13.743 2.812 ( 0.602 -0.602 -12.083) 12.112 3.108 ( 8.902 -8.902 0.019) 12.589 3.139 ( -1.567 1.567 9.548) 9.801 4.384 ( -1.659 1.659 -6.293) 6.716 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 5.034 -5.034 -14.686) 16.321 2.548 ( -6.813 6.813 1.684) 9.782 2.895 ( 7.317 -7.317 -0.642) 10.367 2.898 ( -6.315 6.315 7.104) 11.412 3.207 ( 3.027 -3.027 4.761) 6.403 4.369 ( -2.741 2.741 -4.868) 6.223 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 6.364 -6.364 -18.959) 20.987 2.461 ( 11.678 -11.678 -1.707) 16.604 2.919 ( -7.031 7.031 0.278) 9.947 2.988 ( 4.596 -4.596 -3.858) 7.559 3.215 ( 0.516 -0.516 11.895) 11.918 4.397 ( -4.121 4.121 -4.240) 7.207 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 7.233 -7.233 -20.255) 22.691 2.115 ( 15.119 -15.119 -2.448) 21.521 2.697 ( 13.014 -13.014 -7.063) 19.714 3.087 ( -7.050 7.050 -0.651) 9.991 3.368 ( -0.296 0.296 11.932) 11.940 4.457 ( -5.194 5.194 -4.150) 8.437 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 8.186 -8.186 -19.785) 22.924 1.716 ( 16.558 -16.558 -2.547) 23.554 2.252 ( 17.795 -17.795 -6.927) 26.103 3.229 ( -6.115 6.115 -1.005) 8.707 3.492 ( 0.737 -0.737 10.175) 10.228 4.540 ( -5.857 5.857 -3.699) 9.072 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 9.655 -9.655 -15.982) 21.021 1.292 ( 17.546 -17.546 -2.009) 24.895 1.725 ( 21.396 -21.396 -4.676) 30.617 3.353 ( -5.358 5.358 -0.632) 7.603 3.569 ( 1.081 -1.081 6.658) 6.831 4.641 ( -5.750 5.750 -2.381) 8.473 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 11.396 -11.396 0.000) 16.117 0.861 ( 18.240 -18.240 0.000) 25.795 1.166 ( 23.904 -23.904 0.000) 33.806 3.462 ( -4.233 4.233 0.000) 5.987 3.588 ( 0.830 -0.830 0.000) 1.173 4.748 ( -4.469 4.469 0.000) 6.321 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 -0.000 13.606) 13.606 0.725 ( 0.000 -0.000 13.606) 13.606 1.836 ( 0.000 -0.000 35.250) 35.250 3.603 ( 0.000 -0.000 1.219) 1.219 3.603 ( 0.000 -0.000 1.219) 1.219 4.439 ( -0.000 0.000 -17.411) 17.411 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -7.752 7.752 10.857) 15.429 1.036 ( -12.473 12.473 10.752) 20.658 2.248 ( -1.863 1.863 31.040) 31.151 3.512 ( 7.231 -7.231 -0.705) 10.250 3.594 ( 1.997 -1.997 1.332) 3.123 4.304 ( -5.864 5.864 -18.184) 19.986 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -11.228 11.228 8.081) 17.817 1.490 ( -15.957 15.957 8.871) 24.247 2.628 ( -2.526 2.526 24.503) 24.762 3.301 ( 7.282 -7.282 -4.712) 11.325 3.543 ( 3.744 -3.744 1.369) 5.468 4.259 ( -6.299 6.299 -14.829) 17.298 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -12.625 12.625 6.153) 18.886 1.962 ( -15.668 15.668 8.450) 23.714 2.870 ( 0.460 -0.460 4.831) 4.874 3.131 ( 2.928 -2.928 3.696) 5.551 3.449 ( 5.556 -5.556 1.056) 7.928 4.239 ( -5.028 5.028 -11.475) 13.500 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -12.633 12.633 4.646) 18.460 2.402 ( -13.237 13.237 8.651) 20.622 2.705 ( 3.966 -3.966 -14.616) 15.656 3.252 ( -0.097 0.097 12.542) 12.543 3.305 ( 7.636 -7.636 0.368) 10.805 4.223 ( -3.965 3.965 -9.253) 10.819 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( -11.131 11.131 3.098) 16.043 2.396 ( 5.359 -5.359 -17.072) 18.679 2.785 ( -10.396 10.396 6.782) 16.190 3.103 ( 9.582 -9.582 -0.390) 13.556 3.350 ( 2.335 -2.335 8.647) 9.256 4.211 ( -3.825 3.825 -8.278) 9.889 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 6.264 -6.264 -18.210) 20.251 2.580 ( -3.943 3.943 1.043) 5.673 2.882 ( 6.541 -6.541 -0.485) 9.263 3.005 ( -2.185 2.185 1.620) 3.489 3.383 ( 2.392 -2.392 10.468) 11.001 4.213 ( -4.817 4.817 -8.487) 10.883 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 7.431 -7.431 -16.249) 19.351 2.429 ( 12.942 -12.942 -0.997) 18.330 2.899 ( 8.871 -8.871 -3.078) 12.918 2.923 ( -6.449 6.449 0.090) 9.120 3.509 ( -0.040 0.040 12.624) 12.624 4.243 ( -6.447 6.447 -8.486) 12.456 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 8.879 -8.879 -10.780) 16.550 2.076 ( 15.832 -15.832 -0.881) 22.408 2.582 ( 14.804 -14.804 -2.583) 21.095 3.075 ( -6.456 6.456 -0.295) 9.134 3.623 ( 1.070 -1.070 8.067) 8.208 4.325 ( -7.618 7.618 -5.363) 12.035 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 10.225 -10.225 0.000) 14.461 1.686 ( 17.077 -17.077 0.000) 24.150 2.172 ( 18.819 -18.819 0.000) 26.615 3.217 ( -5.947 5.947 0.000) 8.410 3.641 ( 1.365 -1.365 0.000) 1.930 4.469 ( -7.232 7.232 0.000) 10.228 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.000 -0.000 10.485) 10.485 1.006 ( 0.000 -0.000 10.485) 10.485 2.572 ( 0.000 -0.000 27.413) 27.413 3.631 ( 0.000 -0.000 1.116) 1.116 3.631 ( 0.000 -0.000 1.116) 1.116 3.958 ( -0.000 0.000 -23.209) 23.209 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -6.306 6.306 8.307) 12.188 1.259 ( -11.212 11.212 8.271) 17.884 2.860 ( -0.324 0.324 19.480) 19.485 3.433 ( 9.240 -9.240 -7.053) 14.850 3.621 ( 1.843 -1.843 0.988) 2.787 3.898 ( -9.392 9.392 -13.499) 18.938 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -10.094 10.094 6.230) 15.576 1.671 ( -15.977 15.977 6.634) 23.549 2.910 ( 4.030 -4.030 -8.626) 10.339 3.284 ( 2.471 -2.471 10.839) 11.389 3.568 ( 3.676 -3.676 0.773) 5.256 3.964 ( -7.210 7.210 -9.290) 13.795 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( -11.843 11.843 4.645) 17.380 2.129 ( -16.677 16.677 5.852) 24.301 2.629 ( 4.782 -4.782 -17.451) 18.716 3.411 ( 0.856 -0.856 12.654) 12.712 3.466 ( 5.740 -5.740 0.367) 8.126 4.010 ( -5.190 5.190 -7.798) 10.709 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( -11.879 11.879 3.218) 17.105 2.307 ( 4.541 -4.541 -18.044) 19.153 2.568 ( -14.454 14.454 5.584) 21.191 3.307 ( 8.020 -8.020 -0.101) 11.343 3.506 ( 1.913 -1.913 9.245) 9.633 4.023 ( -3.751 3.751 -7.829) 9.457 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 5.502 -5.502 -15.192) 17.068 2.409 ( -10.214 10.214 1.754) 14.551 2.908 ( -9.047 9.047 3.432) 13.247 3.093 ( 9.951 -9.951 -0.382) 14.078 3.555 ( 2.265 -2.265 9.211) 9.752 4.005 ( -3.463 3.463 -9.358) 10.562 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 6.767 -6.767 -9.095) 13.203 2.596 ( -2.008 2.008 0.330) 2.858 2.874 ( 5.759 -5.759 -0.165) 8.146 3.013 ( 1.880 -1.880 -0.192) 2.665 3.653 ( 0.235 -0.235 11.337) 11.342 3.986 ( -5.617 5.617 -10.222) 12.945 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 8.149 -8.149 0.000) 11.524 2.417 ( 13.356 -13.356 0.000) 18.889 2.861 ( 9.970 -9.970 0.000) 14.100 2.924 ( -6.188 6.188 0.000) 8.751 3.709 ( 1.472 -1.472 0.000) 2.082 4.092 ( -8.642 8.642 0.000) 12.222 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 0.000 -0.000 7.098) 7.098 1.211 ( 0.000 -0.000 7.098) 7.098 3.005 ( 0.000 -0.000 1.235) 1.235 3.481 ( -0.000 0.000 -8.632) 8.632 3.652 ( 0.000 -0.000 0.706) 0.706 3.652 ( 0.000 -0.000 0.706) 0.706 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -5.797 5.797 5.353) 9.791 1.417 ( -10.795 10.795 5.353) 16.177 2.826 ( 2.962 -2.962 -20.540) 20.963 3.474 ( 2.165 -2.165 11.739) 12.132 3.639 ( 1.791 -1.791 0.494) 2.580 3.740 ( -5.503 5.503 -2.069) 8.053 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -9.724 9.724 3.814) 14.272 1.796 ( -16.203 16.203 4.079) 23.275 2.503 ( 3.342 -3.342 -20.537) 21.074 3.570 ( 1.180 -1.180 9.943) 10.082 3.579 ( 3.721 -3.721 0.251) 5.268 3.830 ( -4.433 4.433 -2.765) 6.852 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( -11.554 11.554 2.470) 16.525 2.183 ( -2.222 2.222 -10.467) 10.928 2.261 ( -11.642 11.642 -2.443) 16.644 3.469 ( 5.907 -5.907 0.006) 8.354 3.641 ( 1.165 -1.165 7.084) 7.273 3.874 ( -2.685 2.685 -4.129) 5.610 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 4.257 -4.257 -9.039) 10.861 2.171 ( -11.533 11.533 1.147) 16.351 2.657 ( -15.025 15.025 1.973) 21.341 3.304 ( 8.219 -8.219 -0.110) 11.624 3.691 ( 1.091 -1.091 6.895) 7.065 3.856 ( -1.119 1.119 -6.578) 6.766 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 5.509 -5.509 0.000) 7.791 2.430 ( -9.885 9.885 0.000) 13.979 2.947 ( -7.956 7.956 0.000) 11.251 3.088 ( 10.060 -10.060 0.000) 14.228 3.772 ( 1.182 -1.182 0.000) 1.672 3.787 ( -2.792 2.792 0.000) 3.948 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 0.000 -0.000 3.964) 3.964 1.338 ( 0.000 -0.000 3.964) 3.964 2.592 ( -0.000 0.000 -23.543) 23.543 3.642 ( 0.000 -0.000 10.619) 10.619 3.664 ( 0.000 -0.000 0.302) 0.302 3.664 ( 0.000 -0.000 0.302) 0.302 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -5.705 5.705 2.560) 8.465 1.509 ( -10.796 10.796 2.605) 15.488 2.322 ( 1.362 -1.362 -18.712) 18.811 3.646 ( 1.808 -1.808 0.150) 2.561 3.667 ( 0.046 -0.046 2.330) 2.330 3.765 ( -1.448 1.448 4.711) 5.137 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -9.681 9.681 1.272) 13.749 1.861 ( -16.487 16.487 1.582) 23.370 2.112 ( 1.943 -1.943 -10.294) 10.654 3.582 ( 3.786 -3.786 0.030) 5.354 3.700 ( -0.792 0.792 1.614) 1.965 3.820 ( -0.358 0.358 1.102) 1.213 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( -11.495 11.495 0.000) 16.257 1.993 ( 3.010 -3.010 0.000) 4.257 2.279 ( -17.754 17.754 0.000) 25.108 3.469 ( 5.975 -5.975 0.000) 8.450 3.735 ( -0.966 0.966 0.000) 1.366 3.815 ( 0.685 -0.685 0.000) 0.968 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 0.000 -0.000 1.254) 1.254 1.398 ( 0.000 -0.000 1.254) 1.254 2.160 ( -0.000 0.000 -10.924) 10.924 3.668 ( 0.000 -0.000 0.069) 0.069 3.668 ( 0.000 -0.000 0.069) 0.069 3.816 ( 0.000 -0.000 3.873) 3.873 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -5.713 5.713 0.000) 8.079 1.540 ( -10.902 10.902 0.000) 15.418 2.084 ( 0.946 -0.946 0.000) 1.338 3.647 ( 1.824 -1.824 0.000) 2.580 3.680 ( -0.954 0.954 0.000) 1.349 3.836 ( 0.209 -0.209 0.000) 0.296 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 0.000 7.935 12.225) 14.574 1.132 ( 0.000 26.795 9.638) 28.476 1.901 ( 0.000 5.968 32.867) 33.405 3.415 ( -0.000 -10.990 -0.862) 11.024 3.614 ( 0.000 0.889 1.257) 1.540 4.522 ( -0.000 2.737 -14.087) 14.351 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -12.502 8.307 9.786) 17.918 1.567 ( -2.820 25.940 8.985) 27.596 2.341 ( -2.348 6.442 27.237) 28.087 3.264 ( 0.249 -10.245 -3.242) 10.749 3.597 ( 6.897 0.999 1.198) 7.071 4.408 ( -4.342 0.914 -13.357) 14.075 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( -17.253 8.056 7.631) 20.513 1.998 ( -4.016 22.785 9.158) 24.883 2.719 ( -3.245 5.496 18.692) 19.752 3.102 ( 0.371 -8.328 -4.788) 9.614 3.510 ( 10.577 -0.169 0.665) 10.599 4.332 ( -6.533 -0.536 -11.087) 12.880 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( -18.403 7.800 6.048) 20.882 2.391 ( -3.997 17.524 9.196) 20.190 2.833 ( 0.672 -2.215 -9.239) 9.524 3.071 ( -2.212 -2.249 11.373) 11.803 3.372 ( 11.876 -1.409 0.680) 11.978 4.286 ( -6.682 -0.941 -8.723) 11.028 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( -17.033 7.421 4.576) 19.135 2.542 ( 2.375 -5.348 -9.815) 11.427 2.782 ( -3.114 12.300 1.470) 12.773 3.081 ( 5.612 -9.206 2.437) 11.054 3.303 ( 6.437 1.871 6.353) 9.235 4.262 ( -6.398 -0.457 -7.039) 9.523 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 0.000 6.476 9.936) 11.860 1.345 ( 0.000 24.407 8.512) 25.849 2.598 ( 0.000 2.243 26.060) 26.156 3.378 ( -0.000 -13.890 -3.276) 14.271 3.643 ( 0.000 0.977 1.166) 1.521 4.139 ( -0.000 7.931 -17.309) 19.040 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -10.599 7.546 7.773) 15.156 1.754 ( -3.617 25.796 7.161) 27.015 2.868 ( -0.250 0.031 13.255) 13.258 3.181 ( 1.059 -9.623 -1.104) 9.743 3.620 ( 7.267 0.805 0.674) 7.342 4.080 ( -6.845 4.673 -13.208) 15.593 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -15.700 7.850 5.926) 18.527 2.179 ( -5.798 23.498 6.600) 25.087 2.783 ( 2.388 -6.182 -12.409) 14.067 3.229 ( -0.827 -2.396 13.588) 13.822 3.521 ( 9.987 -0.817 0.528) 10.035 4.079 ( -8.119 2.248 -9.650) 12.810 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( -17.022 7.852 4.432) 19.262 2.497 ( 3.089 -5.866 -14.906) 16.314 2.577 ( -6.360 18.348 3.818) 19.791 3.275 ( 4.082 -8.209 3.501) 9.814 3.444 ( 6.819 0.886 6.751) 9.637 4.086 ( -6.916 1.378 -8.032) 10.689 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( 4.223 -6.323 -17.478) 19.060 2.339 ( -14.980 7.615 2.814) 17.039 2.845 ( -4.624 2.385 1.763) 5.493 3.132 ( 7.403 -2.140 2.177) 8.008 3.470 ( 4.767 -1.328 7.825) 9.258 4.083 ( -6.128 1.427 -8.260) 10.384 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 5.698 -7.206 -15.450) 17.974 2.573 ( -3.799 0.654 0.421) 3.878 2.737 ( -4.240 -12.205 -0.931) 12.954 3.142 ( 8.633 5.775 0.754) 10.414 3.519 ( 1.541 -0.684 11.170) 11.297 4.074 ( -7.174 2.121 -9.543) 12.126 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 7.228 -8.246 -9.702) 14.641 2.328 ( 7.545 -21.613 -1.419) 22.936 2.840 ( -4.591 2.262 0.042) 5.118 3.037 ( 11.577 2.875 -0.711) 11.950 3.641 ( 0.364 -0.809 9.617) 9.658 4.098 ( -10.560 2.836 -7.866) 13.470 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 8.948 -8.960 0.000) 12.662 1.952 ( 8.180 -25.148 0.000) 26.445 2.680 ( 20.861 -5.079 -0.000) 21.470 3.105 ( -4.182 9.305 -0.000) 10.202 3.673 ( 1.298 -1.515 0.000) 1.995 4.218 ( -13.209 1.379 0.000) 13.281 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 0.000 5.825 6.856) 8.996 1.520 ( 0.000 22.954 6.435) 23.839 2.956 ( -0.000 -4.498 -5.015) 6.737 3.319 ( -0.000 -6.935 6.684) 9.632 3.665 ( 0.000 1.075 0.756) 1.314 3.819 ( -0.000 7.564 -8.431) 11.327 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -9.974 7.134 5.111) 13.285 1.898 ( -4.087 25.401 5.147) 26.237 2.709 ( 1.880 -6.341 -18.189) 19.354 3.409 ( -0.158 -3.070 12.312) 12.690 3.630 ( 7.253 0.511 0.489) 7.287 3.856 ( -7.185 3.633 -5.665) 9.845 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -15.242 7.654 3.677) 17.448 2.301 ( -6.305 22.191 2.647) 23.221 2.403 ( 2.025 -4.185 -16.813) 17.444 3.442 ( 3.033 -6.766 2.830) 7.936 3.584 ( 5.380 0.595 6.100) 8.155 3.908 ( -6.062 2.076 -5.124) 8.204 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( -8.534 2.029 -4.621) 9.914 2.110 ( -4.450 0.435 -8.419) 9.533 2.680 ( -8.063 16.381 3.185) 18.533 3.299 ( 6.770 -8.011 0.036) 10.489 3.618 ( 3.143 -0.868 7.093) 7.806 3.919 ( -4.035 1.142 -6.451) 7.694 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 4.488 -6.424 -8.995) 11.930 2.385 ( -14.295 7.651 1.025) 16.246 2.862 ( -3.630 -5.976 0.132) 6.994 3.171 ( 7.142 3.155 0.938) 7.864 3.667 ( 1.366 -0.947 8.987) 9.140 3.880 ( -3.226 0.996 -9.087) 9.694 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 5.890 -7.605 0.000) 9.619 2.575 ( -1.286 -3.208 0.000) 3.457 2.728 ( -6.529 -9.760 0.000) 11.742 3.148 ( 10.655 4.533 -0.000) 11.579 3.738 ( 1.042 -1.642 0.000) 1.945 3.877 ( -8.249 4.047 0.000) 9.188 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 0.000 5.529 3.860) 6.743 1.641 ( 0.000 22.607 3.941) 22.948 2.544 ( -0.000 -3.838 -21.748) 22.084 3.568 ( 0.000 -3.535 7.974) 8.723 3.678 ( 0.000 1.160 0.339) 1.209 3.735 ( 0.000 2.878 0.756) 2.976 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -9.994 6.931 2.478) 12.412 1.990 ( -4.287 25.172 2.713) 25.679 2.264 ( 1.133 -3.428 -17.056) 17.434 3.564 ( 2.041 -5.028 1.251) 5.569 3.680 ( 2.180 0.920 3.043) 3.855 3.801 ( -3.119 1.187 0.523) 3.378 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( -15.256 7.555 1.272) 17.072 2.037 ( 2.067 -4.049 -9.364) 10.409 2.379 ( -7.609 23.161 1.456) 24.422 3.455 ( 4.654 -7.246 -0.119) 8.613 3.712 ( 0.646 0.337 3.580) 3.653 3.826 ( -1.399 0.036 -2.136) 2.554 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 3.160 -5.251 0.000) 6.128 2.121 ( -16.263 7.794 0.000) 18.034 2.717 ( -8.478 15.426 -0.000) 17.602 3.298 ( 6.660 -7.541 0.000) 10.061 3.752 ( -0.593 0.606 -0.000) 0.848 3.793 ( 0.630 -1.279 0.000) 1.426 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 0.000 5.413 1.226) 5.550 1.703 ( -0.000 22.783 1.396) 22.826 2.136 ( -0.000 -2.049 -10.549) 10.746 3.633 ( 0.000 -3.128 0.230) 3.137 3.682 ( -0.000 1.210 0.083) 1.213 3.815 ( -0.000 -0.129 3.032) 3.035 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -10.093 6.876 0.000) 12.212 2.026 ( -4.520 25.635 -0.000) 26.031 2.039 ( 0.965 -2.942 0.000) 3.097 3.570 ( 2.587 -5.184 0.000) 5.794 3.707 ( -1.149 1.424 -0.000) 1.830 3.825 ( 0.203 -0.709 0.000) 0.737 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 0.000 8.259 6.364) 10.427 2.113 ( 0.000 25.659 5.933) 26.336 2.811 ( -0.000 -6.979 -11.331) 13.308 3.219 ( 0.000 -2.556 14.110) 14.339 3.699 ( 0.000 1.675 0.884) 1.894 3.922 ( -0.000 0.969 -10.692) 10.736 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -9.399 7.833 4.796) 13.141 2.469 ( -2.078 20.620 4.752) 21.262 2.558 ( 1.102 -4.972 -16.471) 17.240 3.318 ( 0.557 -5.395 8.566) 10.139 3.647 ( 9.400 0.801 0.799) 9.468 3.896 ( -8.852 0.027 -5.911) 10.644 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( -15.230 6.964 3.458) 17.099 2.260 ( 2.276 -6.460 -17.306) 18.612 2.758 ( -2.656 12.459 1.876) 12.876 3.262 ( 3.664 -7.037 2.224) 8.240 3.600 ( 6.367 0.746 4.899) 8.068 3.931 ( -6.953 0.104 -5.195) 8.680 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 0.000 7.890 3.631) 8.686 2.227 ( -0.000 25.167 3.570) 25.419 2.431 ( -0.000 -5.523 -18.490) 19.297 3.470 ( 0.000 -5.438 5.804) 7.953 3.714 ( 0.000 1.807 0.432) 1.858 3.775 ( -0.000 0.487 -1.447) 1.527 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( -9.520 7.593 2.337) 12.400 2.152 ( 1.138 -5.349 -15.798) 16.718 2.557 ( -2.588 20.650 2.589) 20.972 3.405 ( 2.286 -8.502 0.309) 8.809 3.703 ( 4.046 0.858 3.151) 5.200 3.817 ( -4.498 0.339 -1.561) 4.773 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 2.049 -6.093 -8.991) 11.053 2.009 ( -15.338 6.784 0.939) 16.798 2.785 ( -2.572 6.555 0.480) 7.058 3.287 ( 3.062 -3.406 0.404) 4.598 3.715 ( 2.472 -0.174 4.673) 5.290 3.823 ( -2.063 -0.222 -4.298) 4.773 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 3.381 -7.269 0.000) 8.017 2.287 ( -17.306 6.566 0.000) 18.510 2.726 ( 1.769 -15.118 0.000) 15.221 3.304 ( 2.720 7.869 -0.000) 8.325 3.757 ( 0.541 -1.773 0.000) 1.854 3.768 ( -0.986 0.709 0.000) 1.214 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 0.000 7.731 1.159) 7.818 2.061 ( 0.000 -3.997 -9.518) 10.323 2.294 ( -0.000 24.992 1.251) 25.024 3.513 ( 0.000 -7.359 -0.107) 7.360 3.720 ( -0.000 1.882 0.117) 1.886 3.805 ( -0.000 -0.746 1.790) 1.939 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -9.676 7.529 0.000) 12.260 1.945 ( 1.011 -5.127 0.000) 5.225 2.588 ( -2.730 20.104 -0.000) 20.289 3.401 ( 2.221 -8.714 0.000) 8.992 3.744 ( -0.192 1.657 -0.000) 1.668 3.802 ( 0.186 -1.327 0.000) 1.340 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.84e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 0.000 7.111 1.082) 7.193 1.942 ( 0.000 -6.159 -9.392) 11.231 2.753 ( -0.000 10.227 0.536) 10.241 3.322 ( 0.000 -5.962 -0.072) 5.963 3.764 ( 0.000 1.844 0.155) 1.850 3.780 ( -0.000 -1.377 0.839) 1.612 =================== 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 10.0 499.496 499.496 499.496 -0.000 0.000 0.000 3/13182 20.0 182.009 182.009 182.009 -0.000 -0.000 0.000 3/13182 30.0 106.103 106.103 106.103 -0.000 -0.000 0.000 3/13182 40.0 76.504 76.504 76.504 -0.000 -0.000 0.000 3/13182 50.0 60.639 60.639 60.639 -0.000 -0.000 0.000 3/13182 60.0 50.606 50.606 50.606 -0.000 -0.000 0.000 3/13182 70.0 43.610 43.610 43.610 -0.000 -0.000 0.000 3/13182 80.0 38.409 38.409 38.409 -0.000 -0.000 0.000 3/13182 90.0 34.370 34.370 34.370 -0.000 -0.000 0.000 3/13182 100.0 31.129 31.129 31.129 -0.000 -0.000 0.000 3/13182 110.0 28.466 28.466 28.466 -0.000 -0.000 0.000 3/13182 120.0 26.233 26.233 26.233 -0.000 -0.000 0.000 3/13182 130.0 24.334 24.334 24.334 -0.000 -0.000 0.000 3/13182 140.0 22.696 22.696 22.696 -0.000 -0.000 0.000 3/13182 150.0 21.268 21.268 21.268 -0.000 -0.000 0.000 3/13182 160.0 20.012 20.012 20.012 -0.000 -0.000 0.000 3/13182 170.0 18.897 18.897 18.897 -0.000 -0.000 0.000 3/13182 180.0 17.902 17.902 17.902 -0.000 -0.000 0.000 3/13182 190.0 17.008 17.008 17.008 -0.000 -0.000 0.000 3/13182 200.0 16.199 16.199 16.199 -0.000 -0.000 0.000 3/13182 210.0 15.464 15.464 15.464 -0.000 -0.000 0.000 3/13182 220.0 14.794 14.794 14.794 -0.000 -0.000 0.000 3/13182 230.0 14.180 14.180 14.180 -0.000 -0.000 0.000 3/13182 240.0 13.615 13.615 13.615 -0.000 -0.000 0.000 3/13182 250.0 13.093 13.093 13.093 -0.000 -0.000 0.000 3/13182 260.0 12.611 12.611 12.611 -0.000 -0.000 0.000 3/13182 270.0 12.163 12.163 12.163 -0.000 -0.000 0.000 3/13182 280.0 11.745 11.745 11.745 -0.000 -0.000 0.000 3/13182 290.0 11.356 11.356 11.356 -0.000 -0.000 0.000 3/13182 300.0 10.992 10.992 10.992 -0.000 -0.000 0.000 3/13182 310.0 10.650 10.650 10.650 -0.000 -0.000 0.000 3/13182 320.0 10.329 10.329 10.329 -0.000 -0.000 0.000 3/13182 330.0 10.027 10.027 10.027 -0.000 -0.000 0.000 3/13182 340.0 9.742 9.742 9.742 -0.000 -0.000 0.000 3/13182 350.0 9.473 9.473 9.473 -0.000 -0.000 0.000 3/13182 360.0 9.218 9.218 9.218 -0.000 -0.000 0.000 3/13182 370.0 8.977 8.977 8.977 -0.000 -0.000 0.000 3/13182 380.0 8.748 8.748 8.748 -0.000 -0.000 0.000 3/13182 390.0 8.531 8.531 8.531 -0.000 -0.000 0.000 3/13182 400.0 8.324 8.324 8.324 -0.000 -0.000 0.000 3/13182 410.0 8.127 8.127 8.127 -0.000 -0.000 0.000 3/13182 420.0 7.939 7.939 7.939 -0.000 -0.000 0.000 3/13182 430.0 7.759 7.759 7.759 -0.000 -0.000 0.000 3/13182 440.0 7.588 7.588 7.588 -0.000 -0.000 0.000 3/13182 450.0 7.424 7.424 7.424 -0.000 -0.000 0.000 3/13182 460.0 7.267 7.267 7.267 -0.000 -0.000 0.000 3/13182 470.0 7.116 7.116 7.116 -0.000 -0.000 0.000 3/13182 480.0 6.972 6.972 6.972 -0.000 -0.000 0.000 3/13182 490.0 6.833 6.833 6.833 -0.000 -0.000 0.000 3/13182 500.0 6.700 6.700 6.700 -0.000 -0.000 0.000 3/13182 510.0 6.572 6.572 6.572 -0.000 -0.000 0.000 3/13182 520.0 6.448 6.448 6.448 -0.000 -0.000 0.000 3/13182 530.0 6.330 6.330 6.330 -0.000 -0.000 0.000 3/13182 540.0 6.215 6.215 6.215 -0.000 -0.000 0.000 3/13182 550.0 6.105 6.105 6.105 -0.000 -0.000 0.000 3/13182 560.0 5.998 5.998 5.998 -0.000 -0.000 0.000 3/13182 570.0 5.895 5.895 5.895 -0.000 -0.000 0.000 3/13182 580.0 5.796 5.796 5.796 -0.000 -0.000 0.000 3/13182 590.0 5.700 5.700 5.700 -0.000 -0.000 0.000 3/13182 600.0 5.607 5.607 5.607 -0.000 -0.000 0.000 3/13182 610.0 5.517 5.517 5.517 -0.000 -0.000 0.000 3/13182 620.0 5.429 5.429 5.429 -0.000 -0.000 0.000 3/13182 630.0 5.345 5.345 5.345 -0.000 -0.000 0.000 3/13182 640.0 5.263 5.263 5.263 -0.000 -0.000 0.000 3/13182 650.0 5.184 5.184 5.184 -0.000 -0.000 0.000 3/13182 660.0 5.107 5.107 5.107 -0.000 -0.000 0.000 3/13182 670.0 5.032 5.032 5.032 -0.000 -0.000 0.000 3/13182 680.0 4.959 4.959 4.959 -0.000 -0.000 0.000 3/13182 690.0 4.889 4.889 4.889 -0.000 -0.000 0.000 3/13182 700.0 4.820 4.820 4.820 -0.000 -0.000 0.000 3/13182 710.0 4.754 4.754 4.754 -0.000 -0.000 0.000 3/13182 720.0 4.689 4.689 4.689 -0.000 -0.000 0.000 3/13182 730.0 4.626 4.626 4.626 -0.000 -0.000 0.000 3/13182 740.0 4.564 4.564 4.564 -0.000 -0.000 0.000 3/13182 750.0 4.505 4.505 4.505 -0.000 -0.000 0.000 3/13182 760.0 4.446 4.446 4.446 -0.000 -0.000 0.000 3/13182 770.0 4.390 4.390 4.390 -0.000 -0.000 0.000 3/13182 780.0 4.334 4.334 4.334 -0.000 -0.000 0.000 3/13182 790.0 4.280 4.280 4.280 -0.000 -0.000 0.000 3/13182 800.0 4.228 4.228 4.228 -0.000 -0.000 0.000 3/13182 810.0 4.176 4.176 4.176 -0.000 -0.000 0.000 3/13182 820.0 4.126 4.126 4.126 -0.000 -0.000 0.000 3/13182 830.0 4.077 4.077 4.077 -0.000 -0.000 0.000 3/13182 840.0 4.029 4.029 4.029 -0.000 -0.000 0.000 3/13182 850.0 3.983 3.983 3.983 -0.000 -0.000 0.000 3/13182 860.0 3.937 3.937 3.937 -0.000 -0.000 0.000 3/13182 870.0 3.893 3.893 3.893 -0.000 -0.000 0.000 3/13182 880.0 3.849 3.849 3.849 -0.000 -0.000 0.000 3/13182 890.0 3.806 3.806 3.806 -0.000 -0.000 0.000 3/13182 900.0 3.765 3.765 3.765 -0.000 -0.000 0.000 3/13182 910.0 3.724 3.724 3.724 -0.000 -0.000 0.000 3/13182 920.0 3.684 3.684 3.684 -0.000 -0.000 0.000 3/13182 930.0 3.645 3.645 3.645 -0.000 -0.000 0.000 3/13182 940.0 3.607 3.607 3.607 -0.000 -0.000 0.000 3/13182 950.0 3.569 3.569 3.569 -0.000 -0.000 0.000 3/13182 960.0 3.533 3.533 3.533 -0.000 -0.000 0.000 3/13182 970.0 3.497 3.497 3.497 -0.000 -0.000 0.000 3/13182 980.0 3.462 3.462 3.462 -0.000 -0.000 0.000 3/13182 990.0 3.427 3.427 3.427 -0.000 -0.000 0.000 3/13182 1000.0 3.393 3.393 3.393 -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 2026-01-07 19:01:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|