----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:43:04]------------------------- 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 2.989708930000000 2.989708930000000 b 2.989708930000000 0.000000000000000 2.989708930000000 c 2.989708930000000 2.989708930000000 0.000000000000000 Atomic positions (fractional): *1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.979417860000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.979417860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.979417860000001 Atomic positions (fractional): *1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 3 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 *5 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 6 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 7 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 8 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.958835720000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.958835720000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.958835720000002 Atomic positions (fractional): *1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 1 *33 Sr 0.25000000000000 0.00000000000000 0.00000000000000 87.620 > 2 34 Sr 0.75000000000000 0.00000000000000 0.00000000000000 87.620 > 2 35 Sr 0.25000000000000 0.50000000000000 0.00000000000000 87.620 > 2 36 Sr 0.75000000000000 0.50000000000000 0.00000000000000 87.620 > 2 37 Sr 0.25000000000000 0.00000000000000 0.50000000000000 87.620 > 2 38 Sr 0.75000000000000 0.00000000000000 0.50000000000000 87.620 > 2 39 Sr 0.25000000000000 0.50000000000000 0.50000000000000 87.620 > 2 40 Sr 0.75000000000000 0.50000000000000 0.50000000000000 87.620 > 2 41 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 2 42 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 2 43 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 2 44 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 2 45 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 2 46 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 2 47 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 2 48 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 2 49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 2 50 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 2 51 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 2 52 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 2 53 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 2 54 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 2 55 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 2 56 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 2 57 Sr 0.00000000000000 0.25000000000000 0.00000000000000 87.620 > 2 58 Sr 0.50000000000000 0.25000000000000 0.00000000000000 87.620 > 2 59 Sr 0.00000000000000 0.75000000000000 0.00000000000000 87.620 > 2 60 Sr 0.50000000000000 0.75000000000000 0.00000000000000 87.620 > 2 61 Sr 0.00000000000000 0.25000000000000 0.50000000000000 87.620 > 2 62 Sr 0.50000000000000 0.25000000000000 0.50000000000000 87.620 > 2 63 Sr 0.00000000000000 0.75000000000000 0.50000000000000 87.620 > 2 64 Sr 0.50000000000000 0.75000000000000 0.50000000000000 87.620 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8621011 0.0000000 0.0000000 0.0000000 4.8621011 0.0000000 0.0000000 0.0000000 4.8621011 -------------------------- Born effective charges -------------------------- 1 S -2.3968902 0.0000000 0.0000000 0.0000000 -2.3968902 0.0000000 0.0000000 0.0000000 -2.3968902 2 Sr 2.3968902 0.0000000 0.0000000 0.0000000 2.3968902 0.0000000 0.0000000 0.0000000 2.3968902 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:43:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:43:07]------------------------- 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 2.989708930000000 2.989708930000000 b 2.989708930000000 0.000000000000000 2.989708930000000 c 2.989708930000000 2.989708930000000 0.000000000000000 Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.958835720000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.958835720000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.958835720000002 Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 1 33 Sr 0.25000000000000 0.00000000000000 0.00000000000000 87.620 > 33 34 Sr 0.75000000000000 0.00000000000000 0.00000000000000 87.620 > 33 35 Sr 0.25000000000000 0.50000000000000 0.00000000000000 87.620 > 33 36 Sr 0.75000000000000 0.50000000000000 0.00000000000000 87.620 > 33 37 Sr 0.25000000000000 0.00000000000000 0.50000000000000 87.620 > 33 38 Sr 0.75000000000000 0.00000000000000 0.50000000000000 87.620 > 33 39 Sr 0.25000000000000 0.50000000000000 0.50000000000000 87.620 > 33 40 Sr 0.75000000000000 0.50000000000000 0.50000000000000 87.620 > 33 41 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 33 42 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 33 43 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 33 44 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 33 45 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 33 46 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 33 47 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 33 48 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 33 49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 33 50 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 33 51 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 33 52 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 33 53 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 33 54 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 33 55 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 33 56 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 33 57 Sr 0.00000000000000 0.25000000000000 0.00000000000000 87.620 > 33 58 Sr 0.50000000000000 0.25000000000000 0.00000000000000 87.620 > 33 59 Sr 0.00000000000000 0.75000000000000 0.00000000000000 87.620 > 33 60 Sr 0.50000000000000 0.75000000000000 0.00000000000000 87.620 > 33 61 Sr 0.00000000000000 0.25000000000000 0.50000000000000 87.620 > 33 62 Sr 0.50000000000000 0.25000000000000 0.50000000000000 87.620 > 33 63 Sr 0.00000000000000 0.75000000000000 0.50000000000000 87.620 > 33 64 Sr 0.50000000000000 0.75000000000000 0.50000000000000 87.620 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8621011 0.0000000 0.0000000 0.0000000 4.8621011 0.0000000 0.0000000 0.0000000 4.8621011 -------------------------- Born effective charges -------------------------- 1 S -2.3968902 0.0000000 0.0000000 0.0000000 -2.3968902 0.0000000 0.0000000 0.0000000 -2.3968902 2 Sr 2.3968902 0.0000000 0.0000000 0.0000000 2.3968902 0.0000000 0.0000000 0.0000000 2.3968902 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zxx) -0.00000001 (zxx) -0.00000001 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:43:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:43:08]------------------------- 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 2.989708930000000 2.989708930000000 b 2.989708930000000 0.000000000000000 2.989708930000000 c 2.989708930000000 2.989708930000000 0.000000000000000 Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.958835720000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.958835720000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.958835720000002 Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 1 33 Sr 0.25000000000000 0.00000000000000 0.00000000000000 87.620 > 33 34 Sr 0.75000000000000 0.00000000000000 0.00000000000000 87.620 > 33 35 Sr 0.25000000000000 0.50000000000000 0.00000000000000 87.620 > 33 36 Sr 0.75000000000000 0.50000000000000 0.00000000000000 87.620 > 33 37 Sr 0.25000000000000 0.00000000000000 0.50000000000000 87.620 > 33 38 Sr 0.75000000000000 0.00000000000000 0.50000000000000 87.620 > 33 39 Sr 0.25000000000000 0.50000000000000 0.50000000000000 87.620 > 33 40 Sr 0.75000000000000 0.50000000000000 0.50000000000000 87.620 > 33 41 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 33 42 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 33 43 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 33 44 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 33 45 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 33 46 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 33 47 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 33 48 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 33 49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 33 50 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 33 51 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 33 52 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 33 53 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 33 54 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 33 55 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 33 56 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 33 57 Sr 0.00000000000000 0.25000000000000 0.00000000000000 87.620 > 33 58 Sr 0.50000000000000 0.25000000000000 0.00000000000000 87.620 > 33 59 Sr 0.00000000000000 0.75000000000000 0.00000000000000 87.620 > 33 60 Sr 0.50000000000000 0.75000000000000 0.00000000000000 87.620 > 33 61 Sr 0.00000000000000 0.25000000000000 0.50000000000000 87.620 > 33 62 Sr 0.50000000000000 0.25000000000000 0.50000000000000 87.620 > 33 63 Sr 0.00000000000000 0.75000000000000 0.50000000000000 87.620 > 33 64 Sr 0.50000000000000 0.75000000000000 0.50000000000000 87.620 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8621011 0.0000000 0.0000000 0.0000000 4.8621011 0.0000000 0.0000000 0.0000000 4.8621011 -------------------------- Born effective charges -------------------------- 1 S -2.3968902 0.0000000 0.0000000 0.0000000 -2.3968902 0.0000000 0.0000000 0.0000000 -2.3968902 2 Sr 2.3968902 0.0000000 0.0000000 0.0000000 2.3968902 0.0000000 0.0000000 0.0000000 2.3968902 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zxx) -0.00000001 (zxx) -0.00000001 (zxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 14 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.10, Number of G-points: 307, Lambda: 0.25 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: 1.65e-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 5.510 ( 0.000 0.000 0.000) 0.000 5.510 ( 0.000 0.000 0.000) 0.000 5.510 ( 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: 1.65e-04 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -18.308 18.308 18.308) 31.711 0.667 ( -18.308 18.308 18.308) 31.711 1.032 ( -28.551 28.551 28.551) 49.453 5.506 ( 0.210 -0.210 -0.210) 0.364 5.506 ( 0.210 -0.210 -0.210) 0.364 8.442 ( 2.443 -2.443 -2.443) 4.231 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -17.056 17.056 17.056) 29.542 1.302 ( -17.056 17.056 17.056) 29.542 2.037 ( -27.407 27.407 27.407) 47.471 5.502 ( -0.075 0.075 0.075) 0.129 5.502 ( -0.075 0.075 0.075) 0.129 8.317 ( 4.376 -4.376 -4.376) 7.580 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( -15.161 15.161 15.161) 26.259 1.881 ( -15.161 15.161 15.161) 26.259 2.988 ( -25.500 25.500 25.500) 44.167 5.516 ( -0.713 0.713 0.713) 1.235 5.516 ( -0.713 0.713 0.713) 1.235 8.135 ( 5.695 -5.695 -5.695) 9.863 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( -12.732 12.732 12.732) 22.053 2.383 ( -12.732 12.732 12.732) 22.053 3.855 ( -22.717 22.717 22.717) 39.346 5.549 ( -1.068 1.068 1.068) 1.850 5.549 ( -1.068 1.068 1.068) 1.850 7.914 ( 6.618 -6.618 -6.618) 11.462 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( -9.576 9.576 9.576) 16.587 2.785 ( -9.576 9.576 9.576) 16.587 4.600 ( -18.575 18.575 18.575) 32.173 5.584 ( -0.807 0.807 0.807) 1.398 5.584 ( -0.807 0.807 0.807) 1.398 7.666 ( 7.046 -7.046 -7.046) 12.204 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.056 ( -5.301 5.301 5.301) 9.181 3.056 ( -5.301 5.301 5.301) 9.181 5.153 ( -11.618 11.618 11.618) 20.124 5.604 ( -0.306 0.306 0.306) 0.530 5.604 ( -0.306 0.306 0.306) 0.530 7.431 ( 5.571 -5.571 -5.571) 9.650 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.153 ( -0.000 0.000 0.000) 0.000 3.153 ( -0.000 0.000 0.000) 0.000 5.374 ( -0.000 0.000 0.000) 0.000 5.609 ( -0.000 0.000 0.000) 0.000 5.609 ( -0.000 0.000 0.000) 0.000 7.319 ( -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: 1.65e-04 6.10e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.000 -0.000 24.968) 24.968 0.612 ( 0.000 -0.000 24.968) 24.968 1.344 ( 0.000 -0.000 54.369) 54.369 5.537 ( 0.000 -0.000 2.124) 2.124 5.537 ( 0.000 -0.000 2.124) 2.124 8.381 ( -0.000 0.000 -8.779) 8.779 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -12.812 12.812 19.633) 26.716 1.154 ( -17.168 17.168 19.671) 31.248 2.075 ( -8.941 8.941 47.395) 49.053 5.525 ( 2.498 -2.498 2.699) 4.446 5.559 ( 0.674 -0.674 3.070) 3.215 8.262 ( -0.289 0.289 -12.174) 12.181 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -15.174 15.174 14.926) 26.139 1.788 ( -16.144 16.144 18.297) 29.258 2.869 ( -14.727 14.727 37.212) 42.644 5.508 ( 1.393 -1.393 2.645) 3.298 5.583 ( 0.790 -0.790 3.992) 4.145 8.100 ( 0.918 -0.918 -13.613) 13.674 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( -14.560 14.560 11.541) 23.605 2.343 ( -12.096 12.096 17.761) 24.659 3.649 ( -18.090 18.090 26.988) 37.187 5.525 ( 0.023 -0.023 2.937) 2.937 5.616 ( 0.730 -0.730 4.410) 4.530 7.898 ( 2.145 -2.145 -14.017) 14.341 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( -12.425 12.425 8.722) 19.617 2.782 ( -7.827 7.827 15.427) 18.988 4.360 ( -18.712 18.712 17.436) 31.690 5.570 ( -0.329 0.329 3.634) 3.663 5.647 ( 1.009 -1.009 3.942) 4.192 7.667 ( 3.158 -3.158 -13.702) 14.412 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( -8.780 8.780 5.888) 13.743 3.075 ( -3.481 3.481 10.498) 11.595 4.931 ( -15.854 15.854 7.588) 23.671 5.622 ( 0.282 -0.282 4.801) 4.817 5.657 ( 1.546 -1.546 2.759) 3.520 7.433 ( 3.105 -3.105 -11.837) 12.625 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.127 ( -3.450 3.450 2.745) 5.599 3.188 ( 1.117 -1.117 3.435) 3.780 5.251 ( -7.809 7.809 -3.544) 11.599 5.640 ( 1.776 -1.776 1.342) 2.848 5.667 ( 1.338 -1.338 5.760) 6.063 7.276 ( -0.300 0.300 -6.723) 6.736 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.104 ( 5.504 -5.504 -3.998) 8.751 3.148 ( 2.938 -2.938 -0.370) 4.171 5.192 ( 4.133 -4.133 -13.363) 14.585 5.608 ( 1.530 -1.530 -0.107) 2.166 5.691 ( 2.420 -2.420 5.889) 6.811 7.314 ( -6.288 6.288 -0.754) 8.924 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( 9.033 -9.033 -10.096) 16.282 2.984 ( 8.994 -8.994 -2.755) 13.015 4.776 ( 13.968 -13.968 -17.822) 26.605 5.565 ( 1.220 -1.220 -1.566) 2.330 5.694 ( 3.227 -3.227 5.791) 7.373 7.515 ( -9.332 9.332 1.247) 13.256 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( 11.663 -11.663 -14.414) 21.905 2.666 ( 13.879 -13.879 -4.113) 20.053 4.141 ( 20.742 -20.742 -17.709) 34.265 5.514 ( 0.887 -0.887 -2.585) 2.873 5.674 ( 3.915 -3.915 5.329) 7.684 7.759 ( -9.615 9.615 0.950) 13.631 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 13.844 -13.844 -16.816) 25.809 2.234 ( 17.728 -17.728 -4.509) 25.474 3.384 ( 26.117 -26.117 -14.718) 39.760 5.468 ( 0.162 -0.162 -2.543) 2.553 5.640 ( 3.921 -3.921 4.821) 7.348 7.989 ( -8.899 8.899 0.318) 12.589 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 16.085 -16.085 -15.155) 27.333 1.721 ( 20.898 -20.898 -3.646) 29.778 2.557 ( 30.741 -30.741 -9.189) 44.434 5.452 ( -0.810 0.810 -1.450) 1.848 5.605 ( 3.218 -3.218 3.550) 5.772 8.189 ( -7.627 7.627 -0.076) 10.786 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 18.071 -18.071 0.000) 25.556 1.165 ( 23.279 -23.279 0.000) 32.921 1.717 ( 34.294 -34.294 0.000) 48.499 5.470 ( -1.311 1.311 0.000) 1.853 5.564 ( 2.200 -2.200 0.000) 3.111 8.347 ( -5.606 5.606 0.000) 7.927 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 0.000 -0.000 22.298) 22.298 1.179 ( 0.000 -0.000 22.298) 22.298 2.555 ( 0.000 -0.000 46.123) 46.123 5.605 ( 0.000 -0.000 3.371) 3.371 5.605 ( 0.000 -0.000 3.371) 3.371 8.074 ( -0.000 0.000 -16.658) 16.658 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( -8.247 8.247 18.777) 22.104 1.619 ( -13.859 13.859 18.795) 27.155 3.120 ( -4.299 4.299 38.700) 39.175 5.610 ( 2.611 -2.611 4.031) 5.466 5.642 ( 0.320 -0.320 3.717) 3.744 7.881 ( -1.748 1.748 -19.279) 19.437 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -11.368 11.368 14.617) 21.728 2.203 ( -16.139 16.139 16.368) 28.086 3.669 ( -8.115 8.115 28.023) 30.282 5.605 ( 1.986 -1.986 5.100) 5.822 5.680 ( 0.376 -0.376 3.934) 3.970 7.691 ( -1.864 1.864 -19.973) 20.146 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( -11.602 11.602 11.114) 19.817 2.737 ( -12.077 12.077 15.171) 22.844 4.173 ( -12.313 12.313 15.379) 23.232 5.642 ( 0.811 -0.811 6.580) 6.679 5.714 ( 0.677 -0.677 3.669) 3.792 7.492 ( -1.077 1.077 -19.098) 19.159 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( -9.836 9.836 8.010) 16.052 3.114 ( -5.386 5.386 12.279) 14.450 4.616 ( -15.044 15.044 3.357) 21.538 5.715 ( 0.667 -0.667 8.023) 8.078 5.729 ( 1.450 -1.450 2.882) 3.537 7.293 ( -0.449 0.449 -16.600) 16.612 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.057 ( -6.155 6.155 4.910) 9.994 3.276 ( 1.101 -1.101 6.207) 6.399 4.942 ( -12.717 12.717 -6.037) 18.970 5.712 ( 2.318 -2.318 1.887) 3.783 5.790 ( 1.498 -1.498 8.522) 8.781 7.141 ( -1.737 1.737 -11.844) 12.096 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.183 ( -0.793 0.793 1.882) 2.191 3.217 ( 6.237 -6.237 -0.928) 8.869 5.036 ( -3.961 3.961 -12.814) 13.985 5.667 ( 2.776 -2.776 0.896) 4.027 5.841 ( 2.709 -2.709 8.400) 9.233 7.124 ( -6.065 6.065 -6.136) 10.546 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.974 ( 10.067 -10.067 -6.397) 15.608 3.137 ( 5.252 -5.252 -0.464) 7.442 4.830 ( 6.711 -6.711 -14.907) 17.672 5.605 ( 2.792 -2.792 -0.133) 3.950 5.861 ( 3.727 -3.727 7.705) 9.335 7.270 ( -10.015 10.015 -2.919) 14.461 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( 12.997 -12.997 -8.946) 20.442 2.930 ( 10.770 -10.770 -1.615) 15.316 4.397 ( 15.241 -15.241 -12.153) 24.744 5.534 ( 2.502 -2.502 -0.974) 3.670 5.845 ( 4.433 -4.433 5.848) 8.573 7.501 ( -11.167 11.167 -1.815) 15.896 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 15.407 -15.407 -7.584) 23.071 2.597 ( 15.253 -15.253 -1.506) 21.624 3.836 ( 21.901 -21.901 -6.821) 31.714 5.469 ( 1.704 -1.704 -1.007) 2.611 5.792 ( 4.453 -4.453 3.329) 7.123 7.746 ( -10.644 10.644 -1.015) 15.086 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 17.038 -17.038 0.000) 24.096 2.179 ( 18.716 -18.716 0.000) 26.469 3.204 ( 27.223 -27.223 0.000) 38.499 5.437 ( 0.383 -0.383 0.000) 0.541 5.713 ( 3.903 -3.903 0.000) 5.520 7.981 ( -9.424 9.424 0.000) 13.328 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 0.000 -0.000 18.471) 18.471 1.668 ( 0.000 -0.000 18.471) 18.471 3.511 ( 0.000 -0.000 33.163) 33.163 5.688 ( 0.000 -0.000 3.374) 3.374 5.688 ( 0.000 -0.000 3.374) 3.374 7.606 ( -0.000 0.000 -21.783) 21.783 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( -6.036 6.036 15.496) 17.691 2.034 ( -12.244 12.244 15.674) 23.356 3.877 ( -1.700 1.700 23.841) 23.962 5.707 ( 1.424 -1.424 3.948) 4.432 5.726 ( -0.002 0.002 3.131) 3.131 7.374 ( -2.517 2.517 -22.118) 22.403 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( -9.064 9.064 12.067) 17.605 2.562 ( -16.060 16.060 13.535) 26.440 4.152 ( -3.605 3.605 11.597) 12.669 5.740 ( 0.522 -0.522 6.023) 6.068 5.762 ( 0.055 -0.055 2.800) 2.802 7.190 ( -3.328 3.328 -20.695) 21.223 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.653 ( -9.560 9.560 8.921) 16.197 3.065 ( -11.845 11.845 12.205) 20.727 4.344 ( -7.915 7.915 -1.132) 11.250 5.786 ( 0.603 -0.603 2.245) 2.402 5.823 ( -0.141 0.141 8.155) 8.158 7.036 ( -3.100 3.100 -17.921) 18.450 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( -7.839 7.839 5.961) 12.587 3.362 ( -2.037 2.037 8.363) 8.845 4.530 ( -13.066 13.066 -9.463) 20.761 5.783 ( 1.612 -1.612 1.596) 2.783 5.926 ( 0.552 -0.552 9.223) 9.256 6.919 ( -3.450 3.450 -14.061) 14.883 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.154 ( -4.103 4.103 3.150) 6.603 3.367 ( 5.782 -5.782 1.452) 8.306 4.707 ( -11.022 11.022 -11.692) 19.485 5.747 ( 2.648 -2.648 1.011) 3.880 6.008 ( 2.053 -2.053 9.430) 9.867 6.884 ( -5.901 5.901 -9.683) 12.782 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.159 ( 10.029 -10.029 -3.194) 14.539 3.216 ( 1.036 -1.036 0.906) 1.722 4.734 ( -2.057 2.057 -10.452) 10.849 5.683 ( 3.335 -3.335 0.441) 4.736 6.044 ( 3.668 -3.668 7.738) 9.315 6.981 ( -9.715 9.715 -5.472) 14.788 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( 12.838 -12.838 -3.671) 18.523 3.129 ( 6.508 -6.508 -0.207) 9.205 4.564 ( 7.579 -7.579 -6.100) 12.333 5.602 ( 3.517 -3.517 -0.059) 4.974 6.014 ( 4.648 -4.648 3.984) 7.686 7.199 ( -11.780 11.780 -2.160) 16.799 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 14.808 -14.808 0.000) 20.942 2.910 ( 11.397 -11.397 0.000) 16.117 4.247 ( 15.578 -15.578 0.000) 22.030 5.521 ( 2.999 -2.999 0.000) 4.241 5.924 ( 4.768 -4.768 0.000) 6.744 7.470 ( -11.694 11.694 0.000) 16.538 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 0.000 -0.000 14.043) 14.043 2.057 ( 0.000 -0.000 14.043) 14.043 4.104 ( 0.000 -0.000 15.726) 15.726 5.759 ( 0.000 -0.000 2.447) 2.447 5.759 ( 0.000 -0.000 2.447) 2.447 7.084 ( -0.000 0.000 -20.535) 20.535 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( -4.953 4.953 11.352) 13.339 2.361 ( -11.764 11.764 11.621) 20.294 4.226 ( 0.358 -0.358 5.008) 5.033 5.787 ( -0.205 0.205 1.925) 1.947 5.793 ( -0.699 0.699 3.201) 3.350 6.887 ( -2.197 2.197 -17.180) 17.459 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( -7.809 7.809 8.454) 13.908 2.844 ( -16.600 16.600 10.017) 25.524 4.216 ( -0.322 0.322 -5.361) 5.380 5.812 ( -0.131 0.131 1.438) 1.450 5.880 ( -2.184 2.184 5.359) 6.186 6.763 ( -2.732 2.732 -14.092) 14.612 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( -8.317 8.317 5.694) 13.067 3.322 ( -11.591 11.591 9.546) 18.969 4.158 ( -5.367 5.367 -12.833) 14.909 5.823 ( 0.508 -0.508 0.984) 1.218 6.013 ( -2.199 2.199 7.432) 8.057 6.675 ( -2.968 2.968 -12.049) 12.760 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( -6.570 6.570 3.136) 9.806 3.513 ( 3.122 -3.122 4.252) 6.130 4.253 ( -14.761 14.761 -11.306) 23.741 5.808 ( 1.583 -1.583 0.627) 2.325 6.148 ( -0.250 0.250 9.344) 9.351 6.626 ( -4.850 4.850 -10.803) 12.796 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.205 ( -2.976 2.976 1.070) 4.342 3.366 ( 9.038 -9.038 -0.721) 12.803 4.484 ( -10.861 10.861 -5.383) 16.276 5.762 ( 2.722 -2.722 0.308) 3.862 6.213 ( 3.270 -3.270 6.419) 7.911 6.685 ( -9.123 9.123 -6.069) 14.257 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.111 ( 11.414 -11.414 0.000) 16.142 3.227 ( 1.684 -1.684 0.000) 2.381 4.602 ( -1.582 1.582 0.000) 2.237 5.688 ( 3.511 -3.511 0.000) 4.965 6.151 ( 4.578 -4.578 0.000) 6.475 6.903 ( -11.411 11.411 0.000) 16.138 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 0.000 -0.000 9.390) 9.390 2.337 ( 0.000 -0.000 9.390) 9.390 4.247 ( -0.000 0.000 -3.109) 3.109 5.803 ( 0.000 -0.000 1.287) 1.287 5.803 ( 0.000 -0.000 1.287) 1.287 6.694 ( -0.000 0.000 -11.146) 11.146 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( -4.457 4.457 6.884) 9.334 2.586 ( -11.961 11.961 7.217) 18.391 4.153 ( 1.415 -1.415 -8.967) 9.188 5.819 ( -0.290 0.290 0.833) 0.928 5.853 ( -2.924 2.924 1.656) 4.455 6.598 ( -0.549 0.549 -7.097) 7.139 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( -7.209 7.209 4.331) 11.077 3.038 ( -18.146 18.146 6.138) 26.386 3.989 ( 1.959 -1.959 -10.891) 11.238 5.834 ( -0.212 0.212 0.490) 0.574 5.980 ( -5.323 5.323 2.757) 8.017 6.532 ( -0.004 0.004 -5.572) 5.572 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( -7.726 7.726 1.949) 11.099 3.538 ( -13.220 13.220 8.949) 20.727 3.828 ( -2.615 2.615 -12.730) 13.256 5.837 ( 0.435 -0.435 0.240) 0.661 6.167 ( -6.477 6.477 4.853) 10.365 6.457 ( 0.624 -0.624 -5.944) 6.009 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.101 ( -6.131 6.131 0.000) 8.671 3.564 ( 7.537 -7.537 0.000) 10.658 4.100 ( -17.993 17.993 0.000) 25.446 5.815 ( 1.543 -1.543 0.000) 2.182 6.346 ( 3.419 -3.419 0.000) 4.835 6.413 ( -9.280 9.280 0.000) 13.123 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( 0.000 -0.000 4.692) 4.692 2.506 ( 0.000 -0.000 4.692) 4.692 4.057 ( -0.000 0.000 -9.629) 9.629 5.823 ( 0.000 -0.000 0.452) 0.452 5.823 ( 0.000 -0.000 0.452) 0.452 6.540 ( -0.000 0.000 -2.826) 2.826 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.600 ( -4.272 4.272 2.304) 6.465 2.704 ( -12.463 12.463 2.516) 17.803 3.938 ( 1.787 -1.787 -6.179) 6.676 5.831 ( -0.309 0.309 0.198) 0.480 5.875 ( -3.936 3.936 0.362) 5.578 6.509 ( 0.728 -0.728 -1.306) 1.663 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( -7.034 7.034 0.000) 9.947 3.119 ( -19.883 19.883 0.000) 28.118 3.833 ( 3.721 -3.721 0.000) 5.262 5.839 ( -0.233 0.233 0.000) 0.330 6.012 ( -6.997 6.997 0.000) 9.895 6.470 ( 1.765 -1.765 0.000) 2.497 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.562 ( 0.000 -0.000 0.000) 0.000 2.562 ( 0.000 -0.000 0.000) 0.000 3.921 ( 0.000 -0.000 0.000) 0.000 5.828 ( 0.000 -0.000 0.000) 0.000 5.828 ( 0.000 -0.000 0.000) 0.000 6.513 ( 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: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.000 12.674 20.157) 23.810 1.610 ( 0.000 27.339 17.025) 32.207 2.699 ( 0.000 13.119 41.617) 43.636 5.504 ( -0.000 -5.585 3.419) 6.548 5.635 ( 0.000 2.414 3.510) 4.260 8.093 ( -0.000 -0.419 -15.094) 15.100 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -10.120 13.768 16.875) 24.015 2.141 ( -4.368 23.155 15.670) 28.298 3.354 ( -6.131 15.876 32.146) 36.373 5.496 ( -1.065 -3.958 3.992) 5.721 5.694 ( 3.188 3.497 4.019) 6.208 7.897 ( -0.987 -2.033 -16.313) 16.469 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( -11.695 13.505 13.221) 22.225 2.619 ( -5.329 15.832 14.822) 22.332 3.980 ( -11.528 17.217 21.365) 29.762 5.530 ( -1.745 -2.154 4.729) 5.482 5.741 ( 4.871 3.991 4.258) 7.601 7.680 ( -1.270 -3.659 -16.407) 16.858 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( -9.630 12.235 9.718) 18.354 2.984 ( -3.896 8.105 12.452) 15.359 4.535 ( -15.315 16.005 10.523) 24.524 5.591 ( -1.453 -1.455 5.402) 5.780 5.771 ( 6.089 3.636 4.059) 8.172 7.453 ( -1.218 -4.746 -15.316) 16.081 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.018 ( -5.485 9.300 5.991) 12.348 3.190 ( -0.885 1.220 7.668) 7.814 4.949 ( -15.366 10.577 -0.003) 18.655 5.649 ( -0.187 -1.409 5.065) 5.261 5.780 ( 6.676 2.507 4.189) 8.271 7.250 ( -2.183 -3.971 -12.037) 12.862 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.164 ( 0.540 0.000 0.540) 0.764 3.230 ( 2.799 -0.000 2.799) 3.959 5.112 ( -9.657 0.000 -9.657) 13.657 5.673 ( 2.499 0.000 2.499) 3.534 5.779 ( 5.575 0.000 5.575) 7.885 7.160 ( -6.346 0.000 -6.346) 8.975 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 0.000 10.409 17.623) 20.468 2.004 ( 0.000 23.362 15.661) 28.125 3.578 ( 0.000 6.229 30.629) 31.256 5.606 ( -0.000 -5.326 4.688) 7.095 5.722 ( 0.000 2.733 3.555) 4.484 7.654 ( -0.000 2.580 -20.944) 21.103 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( -6.488 12.475 14.427) 20.146 2.493 ( -6.135 21.327 13.720) 26.090 3.986 ( -3.577 8.226 19.392) 21.366 5.619 ( -0.966 -3.762 5.924) 7.084 5.787 ( 2.686 3.896 3.571) 5.928 7.443 ( -1.868 1.731 -20.754) 20.909 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( -7.634 12.748 10.861) 18.405 2.947 ( -7.332 13.279 12.588) 19.712 4.325 ( -8.202 11.063 6.615) 15.279 5.676 ( -1.369 -2.450 6.919) 7.467 5.837 ( 4.456 4.225 3.846) 7.246 7.244 ( -2.872 0.226 -18.984) 19.201 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.906 ( -6.042 11.047 7.405) 14.607 3.249 ( -3.402 3.310 9.568) 10.681 4.607 ( -13.043 12.260 -4.247) 18.398 5.738 ( 0.095 -2.009 5.624) 5.972 5.877 ( 5.021 2.993 5.372) 7.938 7.073 ( -3.790 -0.469 -15.499) 15.962 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.135 ( -2.549 6.413 3.885) 7.919 3.329 ( 2.465 -3.516 3.704) 5.671 4.802 ( -13.672 7.158 -10.922) 18.906 5.749 ( 3.264 -0.964 2.743) 4.371 5.919 ( 4.066 -0.096 7.529) 8.557 6.975 ( -6.260 1.154 -10.568) 12.337 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( 4.434 -8.204 -1.500) 9.446 3.261 ( 5.331 0.721 -0.041) 5.380 4.813 ( -7.676 -2.873 -13.257) 15.586 5.711 ( 5.403 -0.100 0.965) 5.490 5.949 ( 3.701 -2.851 7.889) 9.169 7.011 ( -10.865 4.366 -6.106) 13.206 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.881 ( 10.055 -12.785 -5.407) 17.140 3.156 ( 8.314 -4.819 -1.619) 9.745 4.615 ( 1.953 -10.761 -10.848) 15.404 5.644 ( 6.329 0.036 -0.183) 6.332 5.944 ( 3.868 -4.539 6.225) 8.620 7.177 ( -14.989 5.920 -3.393) 16.469 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( 13.512 -14.431 -5.104) 20.418 2.909 ( 11.384 -12.750 -1.871) 17.194 4.273 ( 12.733 -14.451 -5.737) 20.097 5.566 ( 6.034 0.440 -0.571) 6.077 5.896 ( 4.076 -5.004 3.327) 7.261 7.407 ( -16.912 5.154 -1.623) 17.754 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 16.079 -15.055 -0.000) 22.027 2.551 ( 13.530 -19.522 0.000) 23.752 3.841 ( 23.285 -15.705 -0.000) 28.087 5.508 ( 5.069 1.981 -0.000) 5.442 5.810 ( 4.057 -4.478 0.000) 6.042 7.655 ( -17.210 3.528 0.000) 17.568 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( 0.000 9.397 13.665) 16.584 2.347 ( 0.000 20.741 12.863) 24.406 4.116 ( 0.000 1.699 13.664) 13.769 5.718 ( 0.000 -2.745 4.613) 5.368 5.797 ( 0.000 3.101 2.635) 4.069 7.140 ( -0.000 3.726 -20.815) 21.146 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( -4.231 11.694 10.744) 16.435 2.791 ( -7.776 19.907 11.095) 24.080 4.241 ( -1.531 2.807 1.826) 3.682 5.764 ( -0.780 -1.255 5.711) 5.899 5.863 ( 1.444 4.232 2.920) 5.341 6.962 ( -2.186 3.006 -18.204) 18.580 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( -5.216 11.812 7.630) 14.998 3.217 ( -8.620 11.144 10.038) 17.299 4.292 ( -5.824 6.893 -8.579) 12.451 5.817 ( 1.136 -0.076 3.915) 4.077 5.944 ( 0.900 3.280 5.720) 6.655 6.827 ( -3.697 1.931 -15.111) 15.676 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.051 ( -3.964 9.510 4.668) 11.311 3.435 ( -0.796 -1.617 5.926) 6.194 4.382 ( -13.319 10.843 -12.698) 21.359 5.824 ( 3.579 0.301 1.956) 4.089 6.044 ( 0.935 0.588 8.206) 8.280 6.743 ( -5.675 2.295 -12.032) 13.500 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.207 ( -0.806 4.042 2.243) 4.693 3.364 ( 6.211 -7.504 -0.540) 9.756 4.524 ( -14.074 5.630 -10.116) 18.224 5.790 ( 5.237 0.016 0.979) 5.327 6.115 ( 2.218 -2.685 8.203) 8.912 6.748 ( -9.311 4.791 -8.408) 13.430 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.106 ( 9.194 -12.173 -1.581) 15.337 3.249 ( 3.996 -0.298 -0.518) 4.040 4.572 ( -6.995 -3.370 -5.575) 9.559 5.725 ( 6.368 -0.358 0.272) 6.384 6.111 ( 3.390 -5.063 4.471) 7.558 6.885 ( -13.492 6.915 -3.543) 15.569 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( 12.090 -13.910 0.000) 18.430 3.133 ( 7.663 -6.975 -0.000) 10.362 4.481 ( 2.782 -10.145 0.000) 10.520 5.642 ( 6.713 -0.464 -0.000) 6.729 6.029 ( 3.856 -5.535 0.000) 6.746 7.127 ( -16.037 6.600 0.000) 17.342 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 0.000 8.922 9.218) 12.829 2.612 ( 0.000 19.832 9.212) 21.867 4.221 ( -0.000 -1.451 -4.101) 4.350 5.817 ( 0.000 0.925 3.425) 3.548 5.845 ( 0.000 3.444 1.444) 3.734 6.726 ( -0.000 2.301 -12.832) 13.036 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( -3.038 11.216 6.581) 13.355 3.019 ( -9.264 19.994 8.009) 23.446 4.113 ( -0.058 -0.837 -10.686) 10.719 5.858 ( 2.394 2.434 1.988) 3.950 5.942 ( -3.399 4.190 3.549) 6.458 6.621 ( -1.266 1.132 -9.969) 10.112 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.930 ( -4.000 11.128 3.938) 12.463 3.436 ( -9.214 9.825 8.700) 16.035 3.991 ( -4.797 4.632 -14.591) 16.043 5.869 ( 3.543 2.279 1.006) 4.331 6.095 ( -4.039 3.754 6.198) 8.296 6.538 ( -2.326 0.527 -9.204) 9.508 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.127 ( -2.962 8.770 1.645) 9.401 3.532 ( 4.399 -7.636 2.132) 9.067 4.116 ( -17.399 13.207 -7.141) 22.982 5.851 ( 4.627 1.328 0.473) 4.837 6.250 ( -0.911 -0.530 8.748) 8.811 6.487 ( -6.421 3.758 -9.533) 12.092 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( -0.230 4.740 -0.000) 4.745 3.343 ( 7.899 -10.900 0.000) 13.461 4.395 ( -14.680 5.541 0.000) 15.691 5.801 ( 5.666 0.260 -0.000) 5.672 6.242 ( 2.984 -5.177 0.000) 5.976 6.621 ( -11.611 7.627 0.000) 13.892 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( 0.000 8.709 4.625) 9.861 2.783 ( 0.000 20.300 5.062) 20.922 4.018 ( -0.000 -2.937 -9.964) 10.388 5.868 ( 0.000 3.689 0.542) 3.729 5.873 ( 0.000 3.715 1.254) 3.921 6.533 ( -0.000 -0.590 -4.039) 4.082 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.793 ( -2.553 10.993 2.215) 11.501 3.167 ( -11.009 22.461 3.838) 25.307 3.859 ( 1.439 -4.437 -7.550) 8.875 5.882 ( 3.469 3.658 0.366) 5.054 6.004 ( -6.369 6.312 1.370) 9.071 6.475 ( 0.491 -2.148 -2.725) 3.504 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.977 ( -3.628 10.912 -0.000) 11.499 3.638 ( -17.791 20.578 -0.000) 27.202 3.700 ( 3.830 -7.314 0.000) 8.256 5.880 ( 3.938 2.781 -0.000) 4.821 6.195 ( -8.736 7.812 0.000) 11.720 6.405 ( 1.624 -3.693 0.000) 4.034 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( 0.000 8.649 0.000) 8.649 2.846 ( 0.000 21.026 0.000) 21.026 3.877 ( -0.000 -3.686 0.000) 3.686 5.874 ( 0.000 3.779 0.000) 3.779 5.886 ( 0.000 4.546 0.000) 4.546 6.491 ( -0.000 -1.814 0.000) 1.814 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 0.000 13.940 12.880) 18.980 2.846 ( 0.000 17.684 11.177) 20.920 4.231 ( 0.000 8.504 8.322) 11.898 5.659 ( 0.000 -1.799 7.207) 7.429 5.898 ( 0.000 5.123 3.151) 6.014 7.201 ( -0.000 0.327 -19.627) 19.630 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( -2.914 13.678 10.078) 17.238 3.153 ( -3.144 9.039 9.093) 13.201 4.393 ( -4.448 9.142 -2.877) 10.565 5.736 ( -0.093 -0.982 7.623) 7.687 5.982 ( 2.857 5.479 3.104) 6.915 6.988 ( -2.434 -1.415 -17.048) 17.279 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.077 ( -2.027 11.361 6.417) 13.205 3.329 ( -2.037 -0.449 6.115) 6.461 4.493 ( -10.082 7.167 -11.093) 16.615 5.804 ( 1.351 -0.863 6.324) 6.524 6.033 ( 4.907 3.881 3.836) 7.339 6.831 ( -5.421 -1.788 -13.258) 14.434 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.216 ( 1.815 0.000 1.815) 2.567 3.357 ( 1.935 -0.000 1.935) 2.737 4.532 ( -13.555 0.000 -13.555) 19.169 5.828 ( 3.880 0.000 3.880) 5.487 6.050 ( 5.020 -0.000 5.020) 7.100 6.771 ( -9.106 0.000 -9.106) 12.878 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( 0.000 13.319 8.822) 15.975 3.086 ( 0.000 15.987 8.933) 18.313 4.231 ( -0.000 3.448 -7.472) 8.229 5.831 ( 0.000 0.035 6.747) 6.748 5.958 ( 0.000 5.712 1.868) 6.010 6.776 ( -0.000 1.216 -14.910) 14.959 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.986 ( -1.279 13.024 6.152) 14.461 3.349 ( -4.087 5.462 7.626) 10.232 4.172 ( -3.890 5.889 -13.980) 15.661 5.901 ( 2.238 0.601 5.587) 6.049 6.052 ( -0.110 5.136 3.164) 6.033 6.635 ( -2.703 -0.364 -12.114) 12.418 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.193 ( -0.025 9.850 3.434) 10.431 3.444 ( 0.215 -5.634 3.389) 6.579 4.175 ( -12.265 6.311 -12.984) 18.943 5.919 ( 5.196 1.397 3.035) 6.178 6.148 ( 0.470 0.860 6.078) 6.156 6.553 ( -6.568 0.530 -10.143) 12.096 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.264 ( 4.176 -5.743 2.508) 7.531 3.342 ( 3.924 -0.080 -2.675) 4.750 4.278 ( -15.659 -0.082 -5.979) 16.762 5.887 ( 6.929 1.410 1.126) 7.160 6.175 ( 2.036 -4.738 4.329) 6.733 6.588 ( -11.060 3.566 -5.332) 12.785 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.051 ( 8.353 -13.305 0.000) 15.709 3.289 ( 5.656 -1.742 -0.000) 5.918 4.371 ( -11.161 -5.963 0.000) 12.654 5.819 ( 7.677 0.916 -0.000) 7.731 6.104 ( 2.432 -6.206 0.000) 6.666 6.755 ( -14.231 3.288 0.000) 14.606 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.885 ( 0.000 13.000 4.459) 13.743 3.277 ( -0.000 16.509 7.225) 18.021 3.955 ( -0.000 -0.813 -13.268) 13.293 5.964 ( 0.000 3.133 4.134) 5.187 5.989 ( -0.000 6.127 0.782) 6.176 6.512 ( -0.000 -1.230 -7.262) 7.365 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( -0.513 12.700 2.092) 12.882 3.539 ( -3.385 1.738 8.911) 9.689 3.818 ( -4.905 5.854 -13.829) 15.798 5.982 ( 6.338 4.109 1.394) 7.681 6.147 ( -6.673 5.056 4.066) 9.307 6.411 ( -0.763 -2.951 -6.312) 7.010 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.237 ( 0.444 10.137 -0.000) 10.147 3.486 ( 4.012 -10.583 0.000) 11.318 3.997 ( -15.943 8.200 0.000) 17.928 5.953 ( 7.025 2.918 -0.000) 7.607 6.294 ( 1.395 -5.568 0.000) 5.740 6.362 ( -9.987 5.851 0.000) 11.575 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.938 ( 0.000 12.901 0.000) 12.901 3.395 ( 0.000 21.747 0.000) 21.747 3.746 ( -0.000 -7.240 0.000) 7.240 5.998 ( 0.000 6.276 0.000) 6.276 6.017 ( 0.000 5.655 0.000) 5.655 6.425 ( -0.000 -3.787 0.000) 3.787 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.202 ( 0.000 12.952 4.238) 13.628 3.419 ( -0.000 -3.532 5.658) 6.670 4.026 ( -0.000 4.265 -15.495) 16.072 5.998 ( 0.000 -0.447 7.194) 7.208 6.146 ( -0.000 6.663 1.096) 6.753 6.466 ( -0.000 -2.884 -9.979) 10.387 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.348 ( 3.376 0.000 3.376) 4.775 3.400 ( 0.118 -0.000 0.118) 0.167 3.948 ( -9.041 0.000 -9.041) 12.786 6.040 ( 4.974 0.000 4.974) 7.035 6.217 ( 1.787 0.000 1.787) 2.527 6.363 ( -7.345 -0.000 -7.345) 10.387 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.10e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.252 ( 0.000 12.837 0.000) 12.837 3.534 ( -0.000 -10.478 0.000) 10.478 3.775 ( 0.000 8.617 -0.000) 8.617 6.122 ( 0.000 2.522 0.000) 2.522 6.158 ( 0.000 6.826 0.000) 6.826 6.311 ( -0.000 -5.704 0.000) 5.704 =================== 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 2011.452 2011.452 2011.452 -0.000 0.000 0.000 3/16464 20.0 749.977 749.977 749.977 -0.000 0.000 0.000 3/16464 30.0 314.543 314.543 314.543 -0.000 -0.000 0.000 3/16464 40.0 171.442 171.442 171.442 -0.000 -0.000 0.000 3/16464 50.0 111.351 111.351 111.351 -0.000 -0.000 0.000 3/16464 60.0 80.964 80.964 80.964 -0.000 -0.000 0.000 3/16464 70.0 63.386 63.386 63.386 -0.000 -0.000 0.000 3/16464 80.0 52.149 52.149 52.149 -0.000 -0.000 0.000 3/16464 90.0 44.405 44.405 44.405 -0.000 -0.000 0.000 3/16464 100.0 38.756 38.756 38.756 -0.000 -0.000 0.000 3/16464 110.0 34.450 34.450 34.450 -0.000 -0.000 0.000 3/16464 120.0 31.054 31.054 31.054 -0.000 -0.000 0.000 3/16464 130.0 28.302 28.302 28.302 -0.000 -0.000 0.000 3/16464 140.0 26.023 26.023 26.023 -0.000 -0.000 0.000 3/16464 150.0 24.100 24.100 24.100 -0.000 -0.000 0.000 3/16464 160.0 22.455 22.455 22.455 -0.000 -0.000 0.000 3/16464 170.0 21.030 21.030 21.030 -0.000 -0.000 0.000 3/16464 180.0 19.781 19.781 19.781 -0.000 -0.000 0.000 3/16464 190.0 18.678 18.678 18.678 -0.000 -0.000 0.000 3/16464 200.0 17.696 17.696 17.696 -0.000 -0.000 0.000 3/16464 210.0 16.814 16.814 16.814 -0.000 -0.000 0.000 3/16464 220.0 16.019 16.019 16.019 -0.000 -0.000 0.000 3/16464 230.0 15.298 15.298 15.298 -0.000 -0.000 0.000 3/16464 240.0 14.640 14.640 14.640 -0.000 -0.000 0.000 3/16464 250.0 14.038 14.038 14.038 -0.000 -0.000 0.000 3/16464 260.0 13.484 13.484 13.484 -0.000 -0.000 0.000 3/16464 270.0 12.973 12.973 12.973 -0.000 -0.000 0.000 3/16464 280.0 12.500 12.500 12.500 -0.000 -0.000 0.000 3/16464 290.0 12.061 12.061 12.061 -0.000 -0.000 0.000 3/16464 300.0 11.653 11.653 11.653 -0.000 -0.000 0.000 3/16464 310.0 11.271 11.271 11.271 -0.000 -0.000 0.000 3/16464 320.0 10.914 10.914 10.914 -0.000 -0.000 0.000 3/16464 330.0 10.579 10.579 10.579 -0.000 -0.000 0.000 3/16464 340.0 10.265 10.265 10.265 -0.000 -0.000 0.000 3/16464 350.0 9.968 9.968 9.968 -0.000 -0.000 0.000 3/16464 360.0 9.689 9.689 9.689 -0.000 -0.000 0.000 3/16464 370.0 9.425 9.425 9.425 -0.000 -0.000 0.000 3/16464 380.0 9.175 9.175 9.175 -0.000 -0.000 0.000 3/16464 390.0 8.938 8.938 8.938 -0.000 -0.000 0.000 3/16464 400.0 8.713 8.713 8.713 -0.000 -0.000 0.000 3/16464 410.0 8.500 8.500 8.500 -0.000 -0.000 0.000 3/16464 420.0 8.296 8.296 8.296 -0.000 -0.000 0.000 3/16464 430.0 8.102 8.102 8.102 -0.000 -0.000 0.000 3/16464 440.0 7.917 7.917 7.917 -0.000 -0.000 0.000 3/16464 450.0 7.741 7.741 7.741 -0.000 -0.000 0.000 3/16464 460.0 7.572 7.572 7.572 -0.000 -0.000 0.000 3/16464 470.0 7.410 7.410 7.410 -0.000 -0.000 0.000 3/16464 480.0 7.256 7.256 7.256 -0.000 -0.000 0.000 3/16464 490.0 7.107 7.107 7.107 -0.000 -0.000 0.000 3/16464 500.0 6.965 6.965 6.965 -0.000 -0.000 0.000 3/16464 510.0 6.828 6.828 6.828 -0.000 -0.000 0.000 3/16464 520.0 6.696 6.696 6.696 -0.000 -0.000 0.000 3/16464 530.0 6.570 6.570 6.570 -0.000 -0.000 0.000 3/16464 540.0 6.448 6.448 6.448 -0.000 -0.000 0.000 3/16464 550.0 6.331 6.331 6.331 -0.000 -0.000 0.000 3/16464 560.0 6.218 6.218 6.218 -0.000 -0.000 0.000 3/16464 570.0 6.109 6.109 6.109 -0.000 -0.000 0.000 3/16464 580.0 6.003 6.003 6.003 -0.000 -0.000 0.000 3/16464 590.0 5.901 5.901 5.901 -0.000 -0.000 0.000 3/16464 600.0 5.803 5.803 5.803 -0.000 -0.000 0.000 3/16464 610.0 5.708 5.708 5.708 -0.000 -0.000 0.000 3/16464 620.0 5.616 5.616 5.616 -0.000 -0.000 0.000 3/16464 630.0 5.527 5.527 5.527 -0.000 -0.000 0.000 3/16464 640.0 5.440 5.440 5.440 -0.000 -0.000 0.000 3/16464 650.0 5.357 5.357 5.357 -0.000 -0.000 0.000 3/16464 660.0 5.276 5.276 5.276 -0.000 -0.000 0.000 3/16464 670.0 5.197 5.197 5.197 -0.000 -0.000 0.000 3/16464 680.0 5.121 5.121 5.121 -0.000 -0.000 0.000 3/16464 690.0 5.046 5.046 5.046 -0.000 -0.000 0.000 3/16464 700.0 4.974 4.974 4.974 -0.000 -0.000 0.000 3/16464 710.0 4.904 4.904 4.904 -0.000 -0.000 0.000 3/16464 720.0 4.836 4.836 4.836 -0.000 -0.000 0.000 3/16464 730.0 4.770 4.770 4.770 -0.000 -0.000 0.000 3/16464 740.0 4.706 4.706 4.706 -0.000 -0.000 0.000 3/16464 750.0 4.643 4.643 4.643 -0.000 -0.000 0.000 3/16464 760.0 4.582 4.582 4.582 -0.000 -0.000 0.000 3/16464 770.0 4.523 4.523 4.523 -0.000 -0.000 0.000 3/16464 780.0 4.465 4.465 4.465 -0.000 -0.000 0.000 3/16464 790.0 4.408 4.408 4.408 -0.000 -0.000 0.000 3/16464 800.0 4.353 4.353 4.353 -0.000 -0.000 0.000 3/16464 810.0 4.300 4.300 4.300 -0.000 -0.000 0.000 3/16464 820.0 4.247 4.247 4.247 -0.000 -0.000 0.000 3/16464 830.0 4.196 4.196 4.196 -0.000 -0.000 0.000 3/16464 840.0 4.146 4.146 4.146 -0.000 -0.000 0.000 3/16464 850.0 4.097 4.097 4.097 -0.000 -0.000 0.000 3/16464 860.0 4.050 4.050 4.050 -0.000 -0.000 0.000 3/16464 870.0 4.003 4.003 4.003 -0.000 -0.000 0.000 3/16464 880.0 3.958 3.958 3.958 -0.000 -0.000 0.000 3/16464 890.0 3.914 3.914 3.914 -0.000 -0.000 0.000 3/16464 900.0 3.870 3.870 3.870 -0.000 -0.000 0.000 3/16464 910.0 3.828 3.828 3.828 -0.000 -0.000 0.000 3/16464 920.0 3.786 3.786 3.786 -0.000 -0.000 0.000 3/16464 930.0 3.746 3.746 3.746 -0.000 -0.000 0.000 3/16464 940.0 3.706 3.706 3.706 -0.000 -0.000 0.000 3/16464 950.0 3.667 3.667 3.667 -0.000 -0.000 0.000 3/16464 960.0 3.629 3.629 3.629 -0.000 -0.000 0.000 3/16464 970.0 3.591 3.591 3.591 -0.000 -0.000 0.000 3/16464 980.0 3.555 3.555 3.555 -0.000 -0.000 0.000 3/16464 990.0 3.519 3.519 3.519 -0.000 -0.000 0.000 3/16464 1000.0 3.484 3.484 3.484 -0.000 -0.000 0.000 3/16464 Thermal conductivity related properties were written into "kappa-m141414.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:43:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|