----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:13:19]------------------------- 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 3.102536895000000 3.102536895000000 b 3.102536895000000 0.000000000000000 3.102536895000000 c 3.102536895000000 3.102536895000000 0.000000000000000 Atomic positions (fractional): *1 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 *2 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.205073790000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.205073790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.205073790000000 Atomic positions (fractional): *1 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 1 3 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 1 4 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 1 *5 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 2 6 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 2 7 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 2 8 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.410147580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.410147580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.410147580000000 Atomic positions (fractional): *1 Se 0.25000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.75000000000000 0.00000000000000 0.00000000000000 78.960 > 1 3 Se 0.25000000000000 0.50000000000000 0.00000000000000 78.960 > 1 4 Se 0.75000000000000 0.50000000000000 0.00000000000000 78.960 > 1 5 Se 0.25000000000000 0.00000000000000 0.50000000000000 78.960 > 1 6 Se 0.75000000000000 0.00000000000000 0.50000000000000 78.960 > 1 7 Se 0.25000000000000 0.50000000000000 0.50000000000000 78.960 > 1 8 Se 0.75000000000000 0.50000000000000 0.50000000000000 78.960 > 1 9 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 > 1 10 Se 0.75000000000000 0.25000000000000 0.25000000000000 78.960 > 1 11 Se 0.25000000000000 0.75000000000000 0.25000000000000 78.960 > 1 12 Se 0.75000000000000 0.75000000000000 0.25000000000000 78.960 > 1 13 Se 0.25000000000000 0.25000000000000 0.75000000000000 78.960 > 1 14 Se 0.75000000000000 0.25000000000000 0.75000000000000 78.960 > 1 15 Se 0.25000000000000 0.75000000000000 0.75000000000000 78.960 > 1 16 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 > 1 17 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 1 18 Se 0.50000000000000 0.00000000000000 0.25000000000000 78.960 > 1 19 Se 0.00000000000000 0.50000000000000 0.25000000000000 78.960 > 1 20 Se 0.50000000000000 0.50000000000000 0.25000000000000 78.960 > 1 21 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 1 22 Se 0.50000000000000 0.00000000000000 0.75000000000000 78.960 > 1 23 Se 0.00000000000000 0.50000000000000 0.75000000000000 78.960 > 1 24 Se 0.50000000000000 0.50000000000000 0.75000000000000 78.960 > 1 25 Se 0.00000000000000 0.25000000000000 0.00000000000000 78.960 > 1 26 Se 0.50000000000000 0.25000000000000 0.00000000000000 78.960 > 1 27 Se 0.00000000000000 0.75000000000000 0.00000000000000 78.960 > 1 28 Se 0.50000000000000 0.75000000000000 0.00000000000000 78.960 > 1 29 Se 0.00000000000000 0.25000000000000 0.50000000000000 78.960 > 1 30 Se 0.50000000000000 0.25000000000000 0.50000000000000 78.960 > 1 31 Se 0.00000000000000 0.75000000000000 0.50000000000000 78.960 > 1 32 Se 0.50000000000000 0.75000000000000 0.50000000000000 78.960 > 1 *33 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 2 34 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 35 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2 36 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 2 37 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 38 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 2 39 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 2 40 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 41 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 2 42 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 2 43 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 2 44 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 2 45 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 2 46 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 2 47 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 2 48 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 2 49 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 2 50 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 2 51 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 2 52 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 2 53 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 2 54 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 2 55 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 2 56 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 2 57 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 2 58 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 2 59 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 2 60 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 2 61 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 2 62 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 2 63 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 2 64 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4131417 0.0000000 0.0000000 0.0000000 5.4131417 0.0000000 0.0000000 0.0000000 5.4131417 -------------------------- Born effective charges -------------------------- 1 Se -2.3898559 0.0000000 0.0000000 0.0000000 -2.3898559 0.0000000 0.0000000 0.0000000 -2.3898559 2 Sr 2.3898559 0.0000000 0.0000000 0.0000000 2.3898559 0.0000000 0.0000000 0.0000000 2.3898559 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:13:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:13:22]------------------------- 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 3.102536895000000 3.102536895000000 b 3.102536895000000 0.000000000000000 3.102536895000000 c 3.102536895000000 3.102536895000000 0.000000000000000 Atomic positions (fractional): 1 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 2 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.410147580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.410147580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.410147580000000 Atomic positions (fractional): 1 Se 0.25000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.75000000000000 0.00000000000000 0.00000000000000 78.960 > 1 3 Se 0.25000000000000 0.50000000000000 0.00000000000000 78.960 > 1 4 Se 0.75000000000000 0.50000000000000 0.00000000000000 78.960 > 1 5 Se 0.25000000000000 0.00000000000000 0.50000000000000 78.960 > 1 6 Se 0.75000000000000 0.00000000000000 0.50000000000000 78.960 > 1 7 Se 0.25000000000000 0.50000000000000 0.50000000000000 78.960 > 1 8 Se 0.75000000000000 0.50000000000000 0.50000000000000 78.960 > 1 9 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 > 1 10 Se 0.75000000000000 0.25000000000000 0.25000000000000 78.960 > 1 11 Se 0.25000000000000 0.75000000000000 0.25000000000000 78.960 > 1 12 Se 0.75000000000000 0.75000000000000 0.25000000000000 78.960 > 1 13 Se 0.25000000000000 0.25000000000000 0.75000000000000 78.960 > 1 14 Se 0.75000000000000 0.25000000000000 0.75000000000000 78.960 > 1 15 Se 0.25000000000000 0.75000000000000 0.75000000000000 78.960 > 1 16 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 > 1 17 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 1 18 Se 0.50000000000000 0.00000000000000 0.25000000000000 78.960 > 1 19 Se 0.00000000000000 0.50000000000000 0.25000000000000 78.960 > 1 20 Se 0.50000000000000 0.50000000000000 0.25000000000000 78.960 > 1 21 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 1 22 Se 0.50000000000000 0.00000000000000 0.75000000000000 78.960 > 1 23 Se 0.00000000000000 0.50000000000000 0.75000000000000 78.960 > 1 24 Se 0.50000000000000 0.50000000000000 0.75000000000000 78.960 > 1 25 Se 0.00000000000000 0.25000000000000 0.00000000000000 78.960 > 1 26 Se 0.50000000000000 0.25000000000000 0.00000000000000 78.960 > 1 27 Se 0.00000000000000 0.75000000000000 0.00000000000000 78.960 > 1 28 Se 0.50000000000000 0.75000000000000 0.00000000000000 78.960 > 1 29 Se 0.00000000000000 0.25000000000000 0.50000000000000 78.960 > 1 30 Se 0.50000000000000 0.25000000000000 0.50000000000000 78.960 > 1 31 Se 0.00000000000000 0.75000000000000 0.50000000000000 78.960 > 1 32 Se 0.50000000000000 0.75000000000000 0.50000000000000 78.960 > 1 33 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 33 34 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 33 35 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 33 36 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 33 37 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 33 38 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 33 39 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 33 40 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 33 41 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 33 42 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 33 43 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 33 44 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 33 45 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 33 46 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 33 47 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 33 48 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 33 49 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 33 50 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 33 51 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 33 52 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 33 53 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 33 54 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 33 55 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 33 56 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 33 57 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 33 58 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 33 59 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 33 60 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 33 61 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 33 62 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 33 63 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 33 64 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4131417 0.0000000 0.0000000 0.0000000 5.4131417 0.0000000 0.0000000 0.0000000 5.4131417 -------------------------- Born effective charges -------------------------- 1 Se -2.3898559 0.0000000 0.0000000 0.0000000 -2.3898559 0.0000000 0.0000000 0.0000000 -2.3898559 2 Sr 2.3898559 0.0000000 0.0000000 0.0000000 2.3898559 0.0000000 0.0000000 0.0000000 2.3898559 ---------------------------------------------------------------------------- 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 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) 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 19:13:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:13:23]------------------------- 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 3.102536895000000 3.102536895000000 b 3.102536895000000 0.000000000000000 3.102536895000000 c 3.102536895000000 3.102536895000000 0.000000000000000 Atomic positions (fractional): 1 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 2 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.410147580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.410147580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.410147580000000 Atomic positions (fractional): 1 Se 0.25000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.75000000000000 0.00000000000000 0.00000000000000 78.960 > 1 3 Se 0.25000000000000 0.50000000000000 0.00000000000000 78.960 > 1 4 Se 0.75000000000000 0.50000000000000 0.00000000000000 78.960 > 1 5 Se 0.25000000000000 0.00000000000000 0.50000000000000 78.960 > 1 6 Se 0.75000000000000 0.00000000000000 0.50000000000000 78.960 > 1 7 Se 0.25000000000000 0.50000000000000 0.50000000000000 78.960 > 1 8 Se 0.75000000000000 0.50000000000000 0.50000000000000 78.960 > 1 9 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 > 1 10 Se 0.75000000000000 0.25000000000000 0.25000000000000 78.960 > 1 11 Se 0.25000000000000 0.75000000000000 0.25000000000000 78.960 > 1 12 Se 0.75000000000000 0.75000000000000 0.25000000000000 78.960 > 1 13 Se 0.25000000000000 0.25000000000000 0.75000000000000 78.960 > 1 14 Se 0.75000000000000 0.25000000000000 0.75000000000000 78.960 > 1 15 Se 0.25000000000000 0.75000000000000 0.75000000000000 78.960 > 1 16 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 > 1 17 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 1 18 Se 0.50000000000000 0.00000000000000 0.25000000000000 78.960 > 1 19 Se 0.00000000000000 0.50000000000000 0.25000000000000 78.960 > 1 20 Se 0.50000000000000 0.50000000000000 0.25000000000000 78.960 > 1 21 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 1 22 Se 0.50000000000000 0.00000000000000 0.75000000000000 78.960 > 1 23 Se 0.00000000000000 0.50000000000000 0.75000000000000 78.960 > 1 24 Se 0.50000000000000 0.50000000000000 0.75000000000000 78.960 > 1 25 Se 0.00000000000000 0.25000000000000 0.00000000000000 78.960 > 1 26 Se 0.50000000000000 0.25000000000000 0.00000000000000 78.960 > 1 27 Se 0.00000000000000 0.75000000000000 0.00000000000000 78.960 > 1 28 Se 0.50000000000000 0.75000000000000 0.00000000000000 78.960 > 1 29 Se 0.00000000000000 0.25000000000000 0.50000000000000 78.960 > 1 30 Se 0.50000000000000 0.25000000000000 0.50000000000000 78.960 > 1 31 Se 0.00000000000000 0.75000000000000 0.50000000000000 78.960 > 1 32 Se 0.50000000000000 0.75000000000000 0.50000000000000 78.960 > 1 33 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 33 34 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 33 35 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 33 36 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 33 37 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 33 38 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 33 39 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 33 40 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 33 41 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 33 42 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 33 43 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 33 44 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 33 45 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 33 46 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 33 47 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 33 48 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 33 49 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 33 50 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 33 51 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 33 52 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 33 53 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 33 54 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 33 55 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 33 56 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 33 57 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 33 58 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 33 59 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 33 60 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 33 61 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 33 62 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 33 63 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 33 64 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4131417 0.0000000 0.0000000 0.0000000 5.4131417 0.0000000 0.0000000 0.0000000 5.4131417 -------------------------- Born effective charges -------------------------- 1 Se -2.3898559 0.0000000 0.0000000 0.0000000 -2.3898559 0.0000000 0.0000000 0.0000000 -2.3898559 2 Sr 2.3898559 0.0000000 0.0000000 0.0000000 2.3898559 0.0000000 0.0000000 0.0000000 2.3898559 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.26 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: 4.63e-04 6.10e-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 4.084 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 0.000 0.000) 0.000 4.084 ( 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: 4.63e-04 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -15.482 15.482 15.482) 26.816 0.539 ( -15.482 15.482 15.482) 26.816 0.815 ( -23.415 23.415 23.415) 40.556 4.064 ( 1.087 -1.087 -1.087) 1.883 4.064 ( 1.087 -1.087 -1.087) 1.883 5.924 ( 1.895 -1.895 -1.895) 3.282 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -14.916 14.916 14.916) 25.836 1.065 ( -14.916 14.916 14.916) 25.836 1.610 ( -22.541 22.541 22.541) 39.042 4.013 ( 1.815 -1.815 -1.815) 3.143 4.013 ( 1.815 -1.815 -1.815) 3.143 5.831 ( 3.350 -3.350 -3.350) 5.803 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -14.112 14.112 14.112) 24.442 1.567 ( -14.112 14.112 14.112) 24.442 2.365 ( -21.043 21.043 21.043) 36.447 3.942 ( 2.264 -2.264 -2.264) 3.922 3.942 ( 2.264 -2.264 -2.264) 3.922 5.698 ( 4.294 -4.294 -4.294) 7.437 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( -13.120 13.120 13.120) 22.724 2.038 ( -13.120 13.120 13.120) 22.724 3.056 ( -18.872 18.872 18.872) 32.688 3.854 ( 2.912 -2.912 -2.912) 5.044 3.854 ( 2.912 -2.912 -2.912) 5.044 5.537 ( 5.039 -5.039 -5.039) 8.729 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( -11.757 11.757 11.757) 20.364 2.469 ( -11.757 11.757 11.757) 20.364 3.660 ( -15.925 15.925 15.925) 27.584 3.735 ( 4.069 -4.069 -4.069) 7.047 3.735 ( 4.069 -4.069 -4.069) 7.047 5.349 ( 5.881 -5.881 -5.881) 10.186 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.837 ( -9.187 9.187 9.187) 15.912 2.837 ( -9.187 9.187 9.187) 15.912 3.574 ( 5.019 -5.019 -5.019) 8.694 3.574 ( 5.019 -5.019 -5.019) 8.694 4.140 ( -11.420 11.420 11.420) 19.780 5.137 ( 6.102 -6.102 -6.102) 10.569 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.031 ( -0.000 0.000 0.000) 0.000 3.031 ( -0.000 0.000 0.000) 0.000 3.453 ( 0.000 -0.000 -0.000) 0.000 3.453 ( 0.000 -0.000 -0.000) 0.000 4.370 ( -0.000 0.000 0.000) 0.000 4.999 ( 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: 4.63e-04 6.10e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 0.000 -0.000 20.141) 20.141 0.475 ( 0.000 -0.000 20.141) 20.141 1.088 ( 0.000 -0.000 46.037) 46.037 4.096 ( 0.000 -0.000 1.027) 1.027 4.096 ( 0.000 -0.000 1.027) 1.027 5.858 ( -0.000 0.000 -8.620) 8.620 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -11.535 11.535 15.690) 22.634 0.920 ( -15.647 15.647 15.669) 27.114 1.678 ( -6.571 6.571 41.282) 42.315 4.048 ( 4.144 -4.144 0.741) 5.907 4.089 ( 1.783 -1.783 1.495) 2.932 5.761 ( -1.427 1.427 -11.802) 11.974 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -14.219 14.219 12.013) 23.423 1.466 ( -15.896 15.896 14.978) 27.013 2.314 ( -10.644 10.644 34.117) 37.290 3.948 ( 4.116 -4.116 -1.065) 5.918 4.052 ( 3.156 -3.156 1.955) 4.872 5.644 ( -0.647 0.647 -12.718) 12.751 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -14.768 14.768 9.572) 22.974 1.985 ( -13.589 13.589 15.945) 24.972 2.938 ( -12.977 12.977 26.501) 32.235 3.837 ( 3.485 -3.485 -3.105) 5.825 3.989 ( 4.361 -4.361 2.066) 6.504 5.500 ( 0.419 -0.419 -12.688) 12.702 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -14.400 14.400 7.709) 21.775 2.454 ( -10.857 10.857 16.487) 22.529 3.504 ( -13.108 13.108 17.467) 25.470 3.716 ( 2.971 -2.971 -3.506) 5.472 3.894 ( 5.834 -5.834 1.514) 8.389 5.332 ( 1.672 -1.672 -12.470) 12.692 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( -13.065 13.065 5.933) 19.405 2.851 ( -7.398 7.398 14.670) 18.019 3.546 ( 3.048 -3.048 -7.177) 8.372 3.751 ( 7.582 -7.582 0.393) 10.729 4.005 ( -11.684 11.684 12.994) 21.021 5.136 ( 2.873 -2.873 -12.026) 12.694 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.925 ( -9.340 9.340 3.612) 13.694 3.043 ( 1.166 -1.166 -0.437) 1.706 3.467 ( -1.092 1.092 3.936) 4.228 3.562 ( 7.996 -7.996 -0.590) 11.324 4.322 ( -5.488 5.488 3.420) 8.482 4.957 ( 0.556 -0.556 -8.411) 8.447 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( 7.141 -7.141 -13.430) 16.803 3.021 ( 4.855 -4.855 -0.835) 6.916 3.460 ( -1.590 1.590 0.540) 2.312 3.642 ( -2.784 2.784 12.576) 13.178 4.245 ( 7.866 -7.866 -9.331) 14.520 5.005 ( -7.828 7.828 -0.472) 11.080 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 9.006 -9.006 -16.898) 21.160 2.754 ( 13.798 -13.798 -3.216) 19.777 3.581 ( -6.230 6.230 0.139) 8.811 3.814 ( 4.119 -4.119 3.188) 6.640 3.866 ( 9.255 -9.255 -3.671) 13.594 5.206 ( -9.028 9.028 -0.271) 12.770 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( 10.219 -10.219 -18.327) 23.340 2.360 ( 16.505 -16.505 -3.840) 23.655 3.317 ( 18.689 -18.689 -12.665) 29.307 3.713 ( -5.550 5.550 -0.939) 7.905 3.967 ( 0.705 -0.705 10.692) 10.739 5.399 ( -8.451 8.451 -1.227) 12.014 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 11.404 -11.404 -18.301) 24.393 1.915 ( 18.146 -18.146 -3.821) 25.945 2.705 ( 22.578 -22.578 -10.739) 33.687 3.818 ( -4.824 4.824 -1.216) 6.929 4.053 ( 1.450 -1.450 8.746) 8.983 5.569 ( -7.687 7.687 -1.571) 10.985 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 12.962 -12.962 -15.025) 23.702 1.442 ( 19.466 -19.466 -2.933) 27.685 2.041 ( 25.972 -25.972 -6.829) 37.359 3.912 ( -4.305 4.305 -0.734) 6.132 4.103 ( 1.461 -1.461 5.620) 5.988 5.717 ( -6.597 6.597 -1.199) 9.406 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 14.583 -14.583 0.000) 20.624 0.961 ( 20.469 -20.469 0.000) 28.948 1.368 ( 28.544 -28.544 0.000) 40.367 3.998 ( -3.447 3.447 0.000) 4.874 4.109 ( 1.049 -1.049 0.000) 1.484 5.843 ( -4.820 4.820 0.000) 6.816 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 0.000 -0.000 18.029) 18.029 0.917 ( 0.000 -0.000 18.029) 18.029 2.094 ( 0.000 -0.000 40.929) 40.929 4.128 ( 0.000 -0.000 1.612) 1.612 4.128 ( 0.000 -0.000 1.612) 1.612 5.564 ( -0.000 0.000 -16.756) 16.756 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -7.765 7.765 15.150) 18.711 1.279 ( -12.871 12.871 15.107) 23.654 2.581 ( -3.194 3.194 36.367) 36.647 4.074 ( 5.437 -5.437 1.248) 7.790 4.128 ( 1.584 -1.584 1.777) 2.860 5.399 ( -3.545 3.545 -19.344) 19.983 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -11.291 11.291 11.898) 19.913 1.791 ( -16.510 16.510 13.234) 26.839 3.064 ( -5.361 5.361 29.826) 30.775 3.936 ( 6.453 -6.453 -0.615) 9.147 4.097 ( 2.969 -2.969 1.841) 4.584 5.269 ( -4.182 4.182 -19.232) 20.121 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( -12.675 12.675 9.364) 20.223 2.318 ( -15.725 15.725 13.148) 25.834 3.494 ( -6.064 6.064 19.192) 21.021 3.785 ( 4.750 -4.750 -0.619) 6.746 4.031 ( 4.492 -4.492 1.520) 6.532 5.140 ( -3.001 3.001 -17.727) 18.228 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( -12.716 12.716 7.295) 19.406 2.797 ( -12.026 12.026 13.149) 21.497 3.541 ( 3.546 -3.546 -6.623) 8.307 3.920 ( 6.397 -6.397 0.745) 9.077 3.941 ( -6.977 6.977 14.357) 17.421 4.994 ( -1.091 1.091 -15.873) 15.947 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.733 ( -11.326 11.326 5.231) 16.850 3.065 ( 0.377 -0.377 0.257) 0.592 3.465 ( -3.578 3.578 3.385) 6.088 3.753 ( 8.348 -8.348 -0.176) 11.807 4.228 ( -6.406 6.406 5.981) 10.856 4.834 ( -0.282 0.282 -13.127) 13.133 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( 7.613 -7.613 -12.238) 16.299 2.997 ( -6.590 6.590 2.606) 9.678 3.549 ( 7.938 -7.938 -0.498) 11.237 3.713 ( -5.118 5.118 14.006) 15.765 4.283 ( 3.132 -3.132 -5.739) 7.250 4.787 ( -6.883 6.883 -6.498) 11.704 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 9.520 -9.520 -14.212) 19.576 2.998 ( 8.203 -8.203 -0.981) 11.642 3.474 ( -2.326 2.326 0.611) 3.345 3.952 ( -0.254 0.254 12.377) 12.382 4.020 ( 9.548 -9.548 -7.500) 15.446 4.942 ( -10.815 10.815 -5.235) 16.165 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 11.066 -11.066 -13.174) 20.457 2.695 ( 15.024 -15.024 -1.821) 21.326 3.582 ( -5.249 5.249 -0.005) 7.423 3.601 ( 15.917 -15.917 -7.721) 23.797 4.113 ( 0.824 -0.824 11.040) 11.101 5.136 ( -11.023 11.023 -4.920) 16.346 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 12.628 -12.628 -9.076) 20.032 2.299 ( 17.450 -17.450 -1.384) 24.716 3.113 ( 20.107 -20.107 -4.607) 28.807 3.696 ( -4.922 4.922 -0.399) 6.972 4.181 ( 1.798 -1.798 6.171) 6.674 5.334 ( -10.036 10.036 -2.827) 14.472 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 13.833 -13.833 0.000) 19.563 1.870 ( 18.860 -18.860 0.000) 26.672 2.580 ( 23.639 -23.639 0.000) 33.430 3.803 ( -4.659 4.659 0.000) 6.589 4.175 ( 1.770 -1.770 0.000) 2.503 5.532 ( -8.509 8.509 0.000) 12.033 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 0.000 -0.000 14.906) 14.906 1.298 ( 0.000 -0.000 14.906) 14.906 2.954 ( 0.000 -0.000 33.396) 33.396 4.166 ( 0.000 -0.000 1.590) 1.590 4.166 ( 0.000 -0.000 1.590) 1.590 5.096 ( -0.000 0.000 -23.584) 23.584 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -6.011 6.011 12.488) 15.106 1.600 ( -11.503 11.503 12.559) 20.551 3.329 ( -1.443 1.443 28.269) 28.343 4.090 ( 6.769 -6.769 -0.353) 9.580 4.166 ( 1.432 -1.432 1.454) 2.493 4.894 ( -6.093 6.093 -23.619) 25.142 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -9.639 9.639 9.853) 16.820 2.069 ( -16.732 16.732 10.820) 26.019 3.640 ( -0.435 0.435 17.518) 17.529 3.905 ( 5.937 -5.937 -0.685) 8.424 4.132 ( 2.901 -2.901 1.197) 4.274 4.804 ( -6.933 6.933 -19.584) 21.901 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( -11.391 11.391 7.616) 17.819 2.589 ( -17.239 17.239 10.298) 26.466 3.565 ( 5.895 -5.895 -8.511) 11.914 4.005 ( -2.474 2.474 14.425) 14.844 4.057 ( 4.697 -4.697 0.689) 6.679 4.738 ( -4.726 4.726 -15.742) 17.102 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( -11.552 11.552 5.607) 17.272 3.026 ( -7.529 7.529 4.560) 11.583 3.372 ( -2.165 2.165 -5.833) 6.588 3.929 ( 6.839 -6.839 0.051) 9.672 4.203 ( -2.698 2.698 8.125) 8.976 4.654 ( -2.182 2.182 -12.584) 12.956 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( -9.956 9.956 3.547) 14.520 2.894 ( 7.237 -7.237 -11.129) 15.119 3.670 ( -12.426 12.426 10.965) 20.713 3.745 ( 8.749 -8.749 -0.403) 12.380 4.281 ( 0.746 -0.746 -0.709) 1.271 4.577 ( -3.077 3.077 -8.812) 9.829 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( 9.145 -9.145 -10.621) 16.735 3.042 ( -4.284 4.284 1.275) 6.191 3.541 ( 7.398 -7.398 -0.228) 10.464 4.043 ( -6.385 6.385 13.233) 16.021 4.144 ( 7.401 -7.401 -4.065) 11.229 4.618 ( -8.980 8.980 -8.901) 15.508 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 10.758 -10.758 -6.651) 16.604 2.981 ( 9.776 -9.776 -0.419) 13.831 3.485 ( -2.453 2.453 0.254) 3.479 3.862 ( 12.189 -12.189 -3.498) 17.589 4.249 ( 0.624 -0.624 9.380) 9.421 4.788 ( -13.406 13.406 -6.351) 19.994 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 12.159 -12.159 0.000) 17.196 2.673 ( 15.442 -15.442 0.000) 21.839 3.510 ( 16.468 -16.468 0.000) 23.289 3.582 ( -4.859 4.859 0.000) 6.871 4.264 ( 1.987 -1.987 0.000) 2.810 5.057 ( -12.329 12.329 0.000) 17.436 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 0.000 -0.000 11.222) 11.222 1.599 ( 0.000 -0.000 11.222) 11.222 3.621 ( 0.000 -0.000 24.314) 24.314 4.197 ( 0.000 -0.000 1.135) 1.135 4.197 ( 0.000 -0.000 1.135) 1.135 4.500 ( -0.000 0.000 -27.357) 27.357 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -5.242 5.242 9.058) 11.704 1.851 ( -11.070 11.070 9.176) 18.147 3.837 ( 3.115 -3.115 8.954) 9.979 4.024 ( 5.325 -5.325 -1.895) 7.765 4.193 ( 1.382 -1.382 0.855) 2.133 4.410 ( -8.900 8.900 -14.210) 18.983 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( -8.885 8.885 6.882) 14.326 2.283 ( -17.258 17.258 7.697) 25.591 3.587 ( 6.737 -6.737 -14.810) 17.610 4.134 ( -0.627 0.627 13.265) 13.295 4.152 ( 2.965 -2.965 0.504) 4.223 4.453 ( -6.264 6.264 -9.801) 13.212 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( -10.759 10.759 4.914) 15.990 2.787 ( -17.990 17.990 6.766) 26.326 3.282 ( 4.225 -4.225 -14.351) 15.545 4.065 ( 4.916 -4.916 0.104) 6.954 4.269 ( -0.241 0.241 7.871) 7.878 4.466 ( -3.538 3.538 -7.376) 8.912 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( -10.897 10.897 3.031) 15.705 2.927 ( 5.598 -5.598 -8.870) 11.889 3.385 ( -18.822 18.822 4.034) 26.922 3.926 ( 7.107 -7.107 -0.181) 10.053 4.316 ( 1.168 -1.168 1.657) 2.339 4.451 ( -1.245 1.245 -4.583) 4.909 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.675 ( 7.927 -7.927 -5.916) 12.676 2.892 ( -9.182 9.182 1.249) 13.046 3.738 ( 8.875 -8.875 -0.197) 12.552 3.878 ( -17.700 17.700 5.602) 25.651 4.257 ( 4.031 -4.031 -0.118) 5.702 4.419 ( -0.500 0.500 -4.862) 4.913 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 9.507 -9.507 0.000) 13.445 3.057 ( -3.360 3.360 0.000) 4.752 3.538 ( 7.085 -7.085 0.000) 10.020 4.069 ( 6.720 -6.720 0.000) 9.503 4.351 ( 1.712 -1.712 0.000) 2.421 4.386 ( -15.867 15.867 0.000) 22.439 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 0.000 -0.000 7.380) 7.380 1.813 ( 0.000 -0.000 7.380) 7.380 3.822 ( -0.000 0.000 -23.203) 23.203 4.125 ( 0.000 -0.000 12.305) 12.305 4.217 ( 0.000 -0.000 0.589) 0.589 4.217 ( 0.000 -0.000 0.589) 0.589 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( -4.967 4.967 5.416) 8.870 2.021 ( -11.122 11.122 5.554) 16.680 3.501 ( 3.582 -3.582 -20.800) 21.408 4.207 ( 1.415 -1.415 0.344) 2.031 4.257 ( -1.429 1.429 3.310) 3.878 4.280 ( -2.164 2.164 5.909) 6.655 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( -8.627 8.627 3.510) 12.696 2.421 ( -17.999 17.999 4.216) 25.801 3.210 ( 3.837 -3.837 -14.720) 15.688 4.158 ( 3.078 -3.078 0.107) 4.354 4.304 ( -2.109 2.109 -1.392) 3.292 4.384 ( -0.632 0.632 5.344) 5.419 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( -10.528 10.528 1.693) 14.985 2.899 ( -14.029 14.029 3.218) 20.100 3.002 ( -2.375 2.375 -8.100) 8.769 4.065 ( 5.060 -5.060 -0.037) 7.156 4.324 ( -0.891 0.891 -1.241) 1.769 4.428 ( 0.330 -0.330 1.773) 1.833 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( -10.688 10.688 0.000) 15.115 2.805 ( 6.343 -6.343 0.000) 8.970 3.440 ( -21.494 21.494 0.000) 30.397 3.924 ( 7.196 -7.196 0.000) 10.176 4.315 ( 1.179 -1.179 0.000) 1.668 4.417 ( 1.130 -1.130 0.000) 1.598 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 0.000 -0.000 3.627) 3.627 1.940 ( 0.000 -0.000 3.627) 3.627 3.309 ( -0.000 0.000 -17.569) 17.569 4.226 ( 0.000 -0.000 0.206) 0.206 4.226 ( 0.000 -0.000 0.206) 0.206 4.378 ( 0.000 -0.000 7.609) 7.609 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( -4.902 4.902 1.794) 7.161 2.107 ( -11.340 11.340 1.880) 16.147 3.131 ( 1.724 -1.724 -9.196) 9.514 4.211 ( 1.462 -1.462 0.074) 2.069 4.246 ( -1.479 1.479 -0.285) 2.111 4.442 ( 0.184 -0.184 3.671) 3.681 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( -8.577 8.577 0.000) 12.130 2.472 ( -18.589 18.589 0.000) 26.289 3.023 ( 3.149 -3.149 0.000) 4.454 4.159 ( 3.132 -3.132 0.000) 4.429 4.282 ( -1.777 1.777 0.000) 2.513 4.454 ( 0.515 -0.515 0.000) 0.728 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 0.000 -0.000 0.000) 0.000 1.981 ( 0.000 -0.000 0.000) 0.000 3.095 ( 0.000 -0.000 0.000) 0.000 4.228 ( 0.000 -0.000 0.000) 0.000 4.228 ( 0.000 -0.000 0.000) 0.000 4.466 ( 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: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 0.000 10.242 16.313) 19.261 1.314 ( 0.000 26.800 13.667) 30.084 2.197 ( 0.000 9.568 37.625) 38.823 3.973 ( -0.000 -9.597 0.456) 9.608 4.141 ( 0.000 1.114 1.654) 1.994 5.612 ( -0.000 1.215 -14.612) 14.662 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( -11.024 11.174 13.733) 20.856 1.795 ( -3.753 25.394 13.050) 28.797 2.742 ( -4.153 11.306 31.378) 33.611 3.860 ( -0.063 -9.400 -0.848) 9.439 4.142 ( 5.627 1.468 1.780) 6.082 5.457 ( -2.489 -0.583 -15.517) 15.727 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -14.722 11.266 11.147) 21.631 2.272 ( -5.249 21.429 13.495) 25.863 3.263 ( -7.245 12.057 23.626) 27.496 3.740 ( 0.003 -8.302 -2.239) 8.599 4.089 ( 9.193 0.966 1.462) 9.359 5.297 ( -3.732 -2.648 -15.339) 16.007 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( -15.265 11.095 8.974) 20.896 2.707 ( -5.090 15.983 13.601) 21.596 3.573 ( -0.451 -3.748 -4.368) 5.773 3.761 ( -7.966 8.122 16.105) 19.717 3.984 ( 11.305 -0.691 0.505) 11.337 5.126 ( -3.540 -4.517 -14.603) 15.691 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( -13.832 10.386 6.868) 18.611 3.023 ( -2.113 5.514 7.407) 9.473 3.463 ( 0.265 -1.286 -2.142) 2.512 3.810 ( 12.589 -3.801 -1.054) 13.193 4.134 ( -9.106 8.679 9.487) 15.756 4.942 ( -2.684 -5.306 -13.005) 14.300 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.951 ( -2.611 0.000 -2.611) 3.693 2.964 ( -2.407 -0.000 -2.407) 3.404 3.584 ( 4.521 0.000 4.521) 6.394 3.589 ( 4.362 -0.000 4.362) 6.168 4.320 ( -1.754 0.000 -1.754) 2.480 4.825 ( -6.853 -0.000 -6.853) 9.691 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 0.000 8.446 14.242) 16.558 1.619 ( 0.000 23.916 12.625) 27.043 3.004 ( 0.000 4.569 31.715) 32.042 3.989 ( -0.000 -11.863 0.464) 11.872 4.180 ( 0.000 1.208 1.643) 2.039 5.194 ( -0.000 5.345 -21.136) 21.801 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -8.444 10.238 11.784) 17.747 2.074 ( -5.090 25.156 11.203) 28.004 3.400 ( -2.013 4.825 24.534) 25.085 3.843 ( 0.786 -11.148 -0.910) 11.213 4.179 ( 5.751 1.460 1.367) 6.089 5.034 ( -4.277 3.687 -20.287) 21.058 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( -12.038 11.049 9.317) 18.809 2.553 ( -7.879 22.023 10.977) 25.838 3.589 ( 0.691 -5.713 -1.797) 6.029 3.829 ( -2.784 2.038 15.022) 15.413 4.113 ( 9.337 0.242 0.486) 9.353 4.902 ( -6.108 0.655 -17.799) 18.829 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( -12.798 11.144 7.123) 18.404 2.974 ( -6.424 12.482 8.742) 16.537 3.439 ( 0.594 -2.806 -6.359) 6.976 3.977 ( 10.889 -2.892 -0.622) 11.284 4.091 ( -4.649 4.854 11.081) 12.960 4.774 ( -5.217 -1.731 -14.687) 15.682 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( -11.252 10.208 4.894) 15.961 2.992 ( 4.056 -7.267 -8.641) 11.997 3.569 ( -6.965 10.728 9.683) 16.042 3.774 ( 10.984 -7.215 -1.995) 13.293 4.270 ( -3.109 2.363 2.262) 4.513 4.660 ( -4.749 -0.816 -10.483) 11.537 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( 7.105 -9.907 -12.349) 17.353 3.027 ( -5.359 5.758 1.969) 8.109 3.536 ( 7.306 -9.020 -1.971) 11.774 3.884 ( -5.004 6.010 13.749) 15.818 4.214 ( 5.726 -4.952 -5.558) 9.391 4.680 ( -10.543 5.438 -6.819) 13.683 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 9.165 -11.027 -11.456) 18.353 2.970 ( 8.726 -12.041 -2.042) 15.010 3.470 ( -4.114 2.450 0.192) 4.792 3.956 ( 13.607 -7.808 -5.250) 16.543 4.114 ( -1.184 0.735 12.531) 12.608 4.823 ( -14.962 7.151 -7.192) 18.075 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 11.187 -11.944 -7.508) 18.005 2.624 ( 11.641 -20.751 -1.952) 23.873 3.536 ( 6.284 -3.720 -1.734) 7.506 3.661 ( 9.819 1.094 -1.355) 9.973 4.218 ( 1.272 -1.735 7.049) 7.370 5.015 ( -16.897 5.565 -4.291) 18.300 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 13.063 -12.309 -0.000) 17.949 2.211 ( 12.164 -24.517 0.000) 27.369 3.179 ( 25.714 -11.051 -0.000) 27.988 3.739 ( -1.589 8.909 -0.000) 9.050 4.217 ( 1.787 -1.935 0.000) 2.634 5.234 ( -16.767 2.798 0.000) 16.999 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 0.000 7.676 10.941) 13.365 1.885 ( 0.000 22.021 10.323) 24.321 3.631 ( 0.000 0.607 21.615) 21.623 3.972 ( -0.000 -12.336 -2.254) 12.541 4.213 ( 0.000 1.314 1.188) 1.771 4.683 ( -0.000 8.897 -21.538) 23.303 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( -7.129 9.766 8.729) 14.913 2.306 ( -6.171 24.701 8.868) 26.960 3.660 ( 2.023 -10.203 -6.262) 12.141 3.969 ( -0.733 0.710 14.942) 14.977 4.200 ( 6.361 1.225 0.379) 6.489 4.589 ( -6.501 5.049 -16.406) 18.356 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( -10.655 10.809 6.593) 16.548 2.774 ( -9.818 21.749 8.017) 25.173 3.412 ( 2.596 -7.002 -11.690) 13.872 4.107 ( 8.685 -1.586 -0.949) 8.880 4.157 ( -1.230 1.449 11.419) 11.577 4.547 ( -6.888 1.464 -11.643) 13.607 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( -11.448 10.863 4.582) 16.433 3.008 ( 2.006 -4.189 -6.898) 8.315 3.378 ( -10.491 16.071 2.714) 19.384 3.945 ( 8.719 -6.243 -1.789) 10.871 4.276 ( -0.549 0.323 4.880) 4.921 4.505 ( -4.073 0.038 -7.940) 8.923 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.752 ( 6.264 -9.128 -9.872) 14.833 2.869 ( -9.748 9.564 2.538) 13.890 3.726 ( 7.449 -10.374 -1.670) 12.880 3.801 ( -12.842 14.750 8.720) 21.413 4.270 ( 3.426 -2.725 -0.838) 4.458 4.474 ( -3.635 1.369 -6.174) 7.294 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 8.127 -10.466 -6.116) 14.595 3.053 ( -3.227 3.101 0.474) 4.500 3.503 ( 4.004 -10.097 -0.771) 10.889 4.107 ( 5.888 -2.279 -1.221) 6.430 4.210 ( -4.165 3.073 12.168) 13.223 4.482 ( -9.577 5.932 -10.431) 15.353 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 9.890 -11.589 0.000) 15.235 2.945 ( 8.490 -14.577 0.000) 16.869 3.472 ( -4.402 2.627 0.000) 5.126 3.894 ( 15.120 -6.875 -0.000) 16.610 4.305 ( 1.523 -2.195 0.000) 2.672 4.695 ( -18.140 9.507 0.000) 20.480 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 0.000 7.342 7.263) 10.328 2.089 ( 0.000 21.432 7.244) 22.624 3.672 ( -0.000 -9.996 -16.373) 19.183 4.127 ( 0.000 0.403 13.785) 13.791 4.234 ( 0.000 1.410 0.632) 1.545 4.323 ( -0.000 5.792 -8.242) 10.074 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -6.650 9.537 5.288) 12.773 2.477 ( -6.968 24.873 5.889) 26.493 3.366 ( 2.134 -7.205 -16.116) 17.781 4.190 ( 5.955 -0.559 -1.241) 6.108 4.265 ( -0.152 0.141 8.379) 8.382 4.350 ( -5.996 2.409 -3.513) 7.355 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( -10.140 10.637 3.400) 15.085 2.911 ( -8.539 16.704 3.443) 19.073 3.121 ( -0.752 1.365 -11.069) 11.178 4.074 ( 5.904 -4.870 -1.468) 7.793 4.324 ( -0.662 -0.076 1.426) 1.574 4.403 ( -2.522 0.674 0.187) 2.617 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.656 ( -10.893 10.628 1.581) 15.301 2.822 ( 4.776 -7.736 -5.743) 10.754 3.459 ( -16.427 22.250 2.424) 27.763 3.910 ( 6.240 -9.031 -0.929) 11.016 4.321 ( 1.300 -0.911 -0.201) 1.600 4.415 ( -0.170 -0.821 -0.711) 1.099 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.624 ( 6.523 -9.237 0.000) 11.308 2.899 ( -9.249 9.214 0.000) 13.055 3.704 ( 6.359 -12.196 0.000) 13.754 3.915 ( -17.244 17.932 -0.000) 24.878 4.270 ( 4.046 -2.126 -0.000) 4.571 4.382 ( 1.031 -1.861 0.000) 2.127 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 0.000 7.208 3.587) 8.051 2.216 ( 0.000 21.635 3.805) 21.967 3.256 ( -0.000 -4.341 -15.794) 16.379 4.224 ( -0.000 -0.597 -1.632) 1.738 4.243 ( 0.000 1.476 0.230) 1.494 4.378 ( 0.000 -0.078 7.138) 7.138 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( -6.557 9.447 1.764) 11.634 2.574 ( -7.576 25.710 2.370) 26.908 3.055 ( 1.591 -4.735 -8.373) 9.750 4.161 ( 3.143 -3.469 -0.827) 4.753 4.282 ( -2.212 1.684 -0.545) 2.833 4.433 ( 0.102 -0.654 3.161) 3.230 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( -10.030 10.578 -0.000) 14.577 2.915 ( 3.195 -6.239 0.000) 7.009 3.014 ( -13.591 25.718 -0.000) 29.088 4.055 ( 4.422 -6.460 0.000) 7.828 4.314 ( -1.052 1.079 -0.000) 1.507 4.435 ( 0.490 -1.186 0.000) 1.284 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 0.000 7.173 0.000) 7.173 2.261 ( 0.000 21.941 0.000) 21.941 3.059 ( -0.000 -3.137 0.000) 3.137 4.207 ( -0.000 -2.048 0.000) 2.048 4.246 ( 0.000 1.500 0.000) 1.500 4.460 ( -0.000 -0.522 0.000) 0.522 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 0.000 11.515 10.389) 15.509 2.461 ( 0.000 25.229 9.713) 27.034 3.593 ( -0.000 -5.468 1.871) 5.779 3.800 ( 0.000 -0.233 13.774) 13.776 4.254 ( 0.000 2.116 1.332) 2.501 4.800 ( -0.000 0.514 -19.798) 19.805 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( -6.591 11.541 8.404) 15.724 2.853 ( -3.053 20.016 8.284) 21.877 3.456 ( 0.485 -6.093 -7.064) 9.341 4.019 ( -1.465 3.373 14.141) 14.612 4.230 ( 9.375 0.927 -0.688) 9.445 4.612 ( -7.376 -3.113 -16.254) 18.119 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( -10.294 10.898 6.394) 16.298 3.041 ( 0.494 -2.716 -3.850) 4.737 3.435 ( -3.905 12.107 2.152) 12.902 4.037 ( 11.286 -5.670 -5.692) 13.853 4.204 ( -1.703 2.626 7.779) 8.385 4.525 ( -7.434 -2.577 -9.260) 12.151 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( -3.051 0.000 -3.050) 4.314 2.828 ( -3.391 -0.000 -3.391) 4.795 3.722 ( 0.300 0.000 0.300) 0.424 3.751 ( 1.729 -0.000 1.729) 2.445 4.281 ( 0.817 0.000 0.817) 1.155 4.497 ( -5.527 -0.000 -5.527) 7.817 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 0.000 11.122 7.016) 13.150 2.657 ( 0.000 25.001 7.222) 26.023 3.444 ( -0.000 -8.815 -11.596) 14.566 4.143 ( 0.000 1.004 12.290) 12.331 4.278 ( 0.000 2.276 0.747) 2.395 4.396 ( -0.000 -0.317 -13.510) 13.514 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( -6.207 11.302 5.125) 13.876 2.983 ( -2.249 10.359 1.537) 10.711 3.258 ( -1.129 5.017 -7.999) 9.509 4.136 ( 6.904 -5.372 -6.394) 10.835 4.274 ( 0.979 0.708 6.875) 6.980 4.378 ( -6.531 0.462 -3.057) 7.226 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( -9.699 10.719 3.260) 14.819 2.859 ( 3.017 -8.821 -9.063) 13.002 3.520 ( -9.031 19.688 3.587) 21.955 3.895 ( 5.951 -11.366 -5.107) 13.809 4.318 ( 1.288 -0.210 2.323) 2.665 4.409 ( -2.603 0.011 -1.727) 3.124 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( 4.955 -10.266 -5.841) 12.809 2.889 ( -9.640 9.275 1.372) 13.447 3.615 ( 4.397 -16.030 -2.839) 16.863 3.905 ( -11.959 14.792 4.447) 19.534 4.295 ( 4.483 -1.094 1.025) 4.727 4.393 ( -0.858 -0.936 -3.588) 3.806 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 6.757 -11.249 0.000) 13.122 3.041 ( -1.488 -1.494 0.000) 2.108 3.393 ( -1.285 -10.051 0.000) 10.132 4.160 ( 4.253 1.116 -0.000) 4.397 4.300 ( -11.185 6.658 0.000) 13.016 4.333 ( 0.894 -2.371 0.000) 2.533 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 0.000 10.946 3.495) 11.491 2.790 ( -0.000 24.426 4.397) 24.819 3.134 ( -0.000 -4.706 -13.032) 13.855 4.169 ( 0.000 -4.917 -4.949) 6.976 4.289 ( -0.000 2.384 0.293) 2.402 4.373 ( -0.000 -0.433 5.825) 5.841 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( -6.115 11.189 1.715) 12.866 2.893 ( 1.457 -7.090 -5.077) 8.841 3.195 ( -5.798 24.392 0.436) 25.076 4.020 ( 2.871 -9.348 -2.671) 10.137 4.324 ( -0.490 1.949 -0.043) 2.011 4.411 ( -0.117 -1.267 2.151) 2.499 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( -9.522 10.630 -0.000) 14.272 2.737 ( 3.279 -9.082 0.000) 9.656 3.563 ( -10.775 20.121 -0.000) 22.825 3.836 ( 4.007 -12.482 0.000) 13.109 4.337 ( 1.525 0.934 -0.000) 1.788 4.399 ( 0.442 -1.952 0.000) 2.001 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 0.000 10.897 0.000) 10.897 2.857 ( 0.000 27.351 0.000) 27.351 2.951 ( -0.000 -6.207 0.000) 6.207 4.114 ( -0.000 -6.583 0.000) 6.583 4.293 ( 0.000 2.423 0.000) 2.423 4.441 ( -0.000 -1.204 0.000) 1.204 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 0.000 11.071 3.387) 11.577 2.893 ( -0.000 -8.412 -8.530) 11.980 3.415 ( -0.000 20.952 1.802) 21.030 3.972 ( 0.000 -12.513 -7.808) 14.749 4.347 ( -0.000 2.485 0.372) 2.512 4.357 ( -0.000 -0.838 4.069) 4.154 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( -2.018 0.004 -2.015) 2.852 2.689 ( -2.050 -0.004 -2.052) 2.901 3.642 ( -2.025 0.000 -2.025) 2.864 3.760 ( -0.418 -0.000 -0.418) 0.591 4.361 ( 1.522 -0.000 1.522) 2.153 4.383 ( -0.426 0.000 -0.426) 0.602 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 6.10e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( 0.000 11.016 0.000) 11.016 2.775 ( -0.000 -9.032 0.000) 9.032 3.438 ( 0.000 21.660 0.000) 21.660 3.885 ( -0.000 -13.323 0.000) 13.323 4.351 ( 0.000 2.524 0.000) 2.524 4.404 ( -0.000 -1.982 0.000) 1.982 =================== 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 10.0 850.338 850.338 850.338 -0.000 -0.000 0.000 3/16464 20.0 325.753 325.753 325.753 -0.000 -0.000 0.000 3/16464 30.0 160.657 160.657 160.657 -0.000 -0.000 0.000 3/16464 40.0 107.320 107.320 107.320 -0.000 -0.000 0.000 3/16464 50.0 83.387 83.387 83.387 -0.000 -0.000 0.000 3/16464 60.0 69.628 69.628 69.628 -0.000 -0.000 0.000 3/16464 70.0 60.446 60.446 60.446 -0.000 -0.000 0.000 3/16464 80.0 53.738 53.738 53.738 -0.000 -0.000 0.000 3/16464 90.0 48.544 48.544 48.544 -0.000 -0.000 0.000 3/16464 100.0 44.362 44.362 44.362 -0.000 -0.000 0.000 3/16464 110.0 40.901 40.901 40.901 -0.000 -0.000 0.000 3/16464 120.0 37.977 37.977 37.977 -0.000 -0.000 0.000 3/16464 130.0 35.466 35.466 35.466 -0.000 -0.000 0.000 3/16464 140.0 33.283 33.283 33.283 -0.000 -0.000 0.000 3/16464 150.0 31.363 31.363 31.363 -0.000 -0.000 0.000 3/16464 160.0 29.661 29.661 29.661 -0.000 -0.000 0.000 3/16464 170.0 28.140 28.140 28.140 -0.000 -0.000 0.000 3/16464 180.0 26.772 26.772 26.772 -0.000 -0.000 0.000 3/16464 190.0 25.535 25.535 25.535 -0.000 -0.000 0.000 3/16464 200.0 24.409 24.409 24.409 -0.000 -0.000 0.000 3/16464 210.0 23.381 23.381 23.381 -0.000 -0.000 0.000 3/16464 220.0 22.437 22.437 22.437 -0.000 -0.000 0.000 3/16464 230.0 21.568 21.568 21.568 -0.000 -0.000 0.000 3/16464 240.0 20.766 20.766 20.766 -0.000 -0.000 0.000 3/16464 250.0 20.021 20.021 20.021 -0.000 -0.000 0.000 3/16464 260.0 19.330 19.330 19.330 -0.000 -0.000 0.000 3/16464 270.0 18.685 18.685 18.685 -0.000 -0.000 0.000 3/16464 280.0 18.082 18.082 18.082 -0.000 -0.000 0.000 3/16464 290.0 17.517 17.517 17.517 -0.000 -0.000 0.000 3/16464 300.0 16.988 16.988 16.988 -0.000 -0.000 0.000 3/16464 310.0 16.489 16.489 16.489 -0.000 -0.000 0.000 3/16464 320.0 16.020 16.020 16.020 -0.000 -0.000 0.000 3/16464 330.0 15.576 15.576 15.576 -0.000 -0.000 0.000 3/16464 340.0 15.157 15.157 15.157 -0.000 -0.000 0.000 3/16464 350.0 14.760 14.760 14.760 -0.000 -0.000 0.000 3/16464 360.0 14.384 14.384 14.384 -0.000 -0.000 0.000 3/16464 370.0 14.026 14.026 14.026 -0.000 -0.000 0.000 3/16464 380.0 13.686 13.686 13.686 -0.000 -0.000 0.000 3/16464 390.0 13.362 13.362 13.362 -0.000 -0.000 0.000 3/16464 400.0 13.053 13.053 13.053 -0.000 -0.000 0.000 3/16464 410.0 12.759 12.759 12.759 -0.000 -0.000 0.000 3/16464 420.0 12.477 12.477 12.477 -0.000 -0.000 0.000 3/16464 430.0 12.208 12.208 12.208 -0.000 -0.000 0.000 3/16464 440.0 11.950 11.950 11.950 -0.000 -0.000 0.000 3/16464 450.0 11.703 11.703 11.703 -0.000 -0.000 0.000 3/16464 460.0 11.466 11.466 11.466 -0.000 -0.000 0.000 3/16464 470.0 11.238 11.238 11.238 -0.000 -0.000 0.000 3/16464 480.0 11.020 11.020 11.020 -0.000 -0.000 0.000 3/16464 490.0 10.809 10.809 10.809 -0.000 -0.000 0.000 3/16464 500.0 10.607 10.607 10.607 -0.000 -0.000 0.000 3/16464 510.0 10.412 10.412 10.412 -0.000 -0.000 0.000 3/16464 520.0 10.225 10.225 10.225 -0.000 -0.000 0.000 3/16464 530.0 10.043 10.043 10.043 -0.000 -0.000 0.000 3/16464 540.0 9.869 9.869 9.869 -0.000 -0.000 0.000 3/16464 550.0 9.700 9.700 9.700 -0.000 -0.000 0.000 3/16464 560.0 9.537 9.537 9.537 -0.000 -0.000 0.000 3/16464 570.0 9.379 9.379 9.379 -0.000 -0.000 0.000 3/16464 580.0 9.227 9.227 9.227 -0.000 -0.000 0.000 3/16464 590.0 9.079 9.079 9.079 -0.000 -0.000 0.000 3/16464 600.0 8.936 8.936 8.936 -0.000 -0.000 0.000 3/16464 610.0 8.798 8.798 8.798 -0.000 -0.000 0.000 3/16464 620.0 8.664 8.664 8.664 -0.000 -0.000 0.000 3/16464 630.0 8.534 8.534 8.534 -0.000 -0.000 0.000 3/16464 640.0 8.407 8.407 8.407 -0.000 -0.000 0.000 3/16464 650.0 8.285 8.285 8.285 -0.000 -0.000 0.000 3/16464 660.0 8.166 8.166 8.166 -0.000 -0.000 0.000 3/16464 670.0 8.050 8.050 8.050 -0.000 -0.000 0.000 3/16464 680.0 7.938 7.938 7.938 -0.000 -0.000 0.000 3/16464 690.0 7.828 7.828 7.828 -0.000 -0.000 0.000 3/16464 700.0 7.722 7.722 7.722 -0.000 -0.000 0.000 3/16464 710.0 7.619 7.619 7.619 -0.000 -0.000 0.000 3/16464 720.0 7.518 7.518 7.518 -0.000 -0.000 0.000 3/16464 730.0 7.420 7.420 7.420 -0.000 -0.000 0.000 3/16464 740.0 7.324 7.324 7.324 -0.000 -0.000 0.000 3/16464 750.0 7.231 7.231 7.231 -0.000 -0.000 0.000 3/16464 760.0 7.140 7.140 7.140 -0.000 -0.000 0.000 3/16464 770.0 7.052 7.052 7.052 -0.000 -0.000 0.000 3/16464 780.0 6.966 6.966 6.966 -0.000 -0.000 0.000 3/16464 790.0 6.881 6.881 6.881 -0.000 -0.000 0.000 3/16464 800.0 6.799 6.799 6.799 -0.000 -0.000 0.000 3/16464 810.0 6.719 6.719 6.719 -0.000 -0.000 0.000 3/16464 820.0 6.640 6.640 6.640 -0.000 -0.000 0.000 3/16464 830.0 6.564 6.564 6.564 -0.000 -0.000 0.000 3/16464 840.0 6.489 6.489 6.489 -0.000 -0.000 0.000 3/16464 850.0 6.416 6.416 6.416 -0.000 -0.000 0.000 3/16464 860.0 6.344 6.344 6.344 -0.000 -0.000 0.000 3/16464 870.0 6.274 6.274 6.274 -0.000 -0.000 0.000 3/16464 880.0 6.206 6.206 6.206 -0.000 -0.000 0.000 3/16464 890.0 6.139 6.139 6.139 -0.000 -0.000 0.000 3/16464 900.0 6.074 6.074 6.074 -0.000 -0.000 0.000 3/16464 910.0 6.010 6.010 6.010 -0.000 -0.000 0.000 3/16464 920.0 5.947 5.947 5.947 -0.000 -0.000 0.000 3/16464 930.0 5.885 5.885 5.885 -0.000 -0.000 0.000 3/16464 940.0 5.825 5.825 5.825 -0.000 -0.000 0.000 3/16464 950.0 5.766 5.766 5.766 -0.000 -0.000 0.000 3/16464 960.0 5.708 5.708 5.708 -0.000 -0.000 0.000 3/16464 970.0 5.652 5.652 5.652 -0.000 -0.000 0.000 3/16464 980.0 5.596 5.596 5.596 -0.000 -0.000 0.000 3/16464 990.0 5.542 5.542 5.542 -0.000 -0.000 0.000 3/16464 1000.0 5.488 5.488 5.488 -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 19:14:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|