----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:13:34]------------------------- 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 2.713991665000000 2.713991665000000 b 2.713991665000000 0.000000000000000 2.713991665000000 c 2.713991665000000 2.713991665000000 0.000000000000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 *2 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.427983329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.427983329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.427983329999999 Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 3 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 1 4 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 1 *5 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 2 6 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 2 7 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 2 8 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.855966659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.855966659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.855966659999998 Atomic positions (fractional): *1 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 1 17 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 1 18 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 1 19 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 1 21 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 1 22 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 1 23 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 1 24 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 1 25 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 1 26 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 1 27 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 1 28 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 1 29 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 1 30 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 1 31 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 1 32 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 1 *33 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 2 34 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 2 35 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 2 36 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 2 37 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 2 38 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 2 39 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 2 40 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 2 41 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 2 42 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 2 43 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 2 44 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 2 45 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 2 46 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 2 47 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 2 48 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 2 49 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 2 50 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 2 51 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 2 52 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 2 53 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 2 54 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 2 55 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 2 56 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 2 57 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 2 58 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 2 59 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 2 60 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 2 61 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 2 62 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 2 63 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 2 64 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5197226 0.0000000 0.0000000 0.0000000 5.5197226 0.0000000 0.0000000 0.0000000 5.5197226 -------------------------- Born effective charges -------------------------- 1 Cl -1.4120154 0.0000000 0.0000000 0.0000000 -1.4120154 0.0000000 0.0000000 0.0000000 -1.4120154 2 Ag 1.4120154 0.0000000 0.0000000 0.0000000 1.4120154 0.0000000 0.0000000 0.0000000 1.4120154 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:13:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:37]------------------------- 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 2.713991665000000 2.713991665000000 b 2.713991665000000 0.000000000000000 2.713991665000000 c 2.713991665000000 2.713991665000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 2 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.855966659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.855966659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.855966659999998 Atomic positions (fractional): 1 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 1 17 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 1 18 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 1 19 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 1 21 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 1 22 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 1 23 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 1 24 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 1 25 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 1 26 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 1 27 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 1 28 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 1 29 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 1 30 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 1 31 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 1 32 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 1 33 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 33 34 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 33 35 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 33 36 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 33 37 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 33 38 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 33 39 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 33 40 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 33 41 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 33 42 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 33 43 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 33 44 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 33 45 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 33 46 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 33 47 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 33 48 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 33 49 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 33 50 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 33 51 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 33 52 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 33 53 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 33 54 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 33 55 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 33 56 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 33 57 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 33 58 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 33 59 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 33 60 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 33 61 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 33 62 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 33 63 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 33 64 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5197226 0.0000000 0.0000000 0.0000000 5.5197226 0.0000000 0.0000000 0.0000000 5.5197226 -------------------------- Born effective charges -------------------------- 1 Cl -1.4120154 0.0000000 0.0000000 0.0000000 -1.4120154 0.0000000 0.0000000 0.0000000 -1.4120154 2 Ag 1.4120154 0.0000000 0.0000000 0.0000000 1.4120154 0.0000000 0.0000000 0.0000000 1.4120154 ---------------------------------------------------------------------------- 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 (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 2026-01-08 05:13:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.713991665000000 2.713991665000000 b 2.713991665000000 0.000000000000000 2.713991665000000 c 2.713991665000000 2.713991665000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 2 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.855966659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.855966659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.855966659999998 Atomic positions (fractional): 1 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 1 17 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 1 18 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 1 19 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 1 21 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 1 22 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 1 23 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 1 24 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 1 25 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 1 26 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 1 27 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 1 28 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 1 29 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 1 30 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 1 31 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 1 32 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 1 33 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 33 34 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 33 35 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 33 36 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 33 37 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 33 38 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 33 39 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 33 40 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 33 41 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 33 42 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 33 43 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 33 44 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 33 45 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 33 46 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 33 47 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 33 48 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 33 49 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 33 50 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 33 51 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 33 52 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 33 53 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 33 54 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 33 55 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 33 56 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 33 57 Ag 0.25000000000000 0.25000000000000 0.00000000000000 107.868 > 33 58 Ag 0.75000000000000 0.25000000000000 0.00000000000000 107.868 > 33 59 Ag 0.25000000000000 0.75000000000000 0.00000000000000 107.868 > 33 60 Ag 0.75000000000000 0.75000000000000 0.00000000000000 107.868 > 33 61 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 33 62 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 33 63 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 33 64 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5197226 0.0000000 0.0000000 0.0000000 5.5197226 0.0000000 0.0000000 0.0000000 5.5197226 -------------------------- Born effective charges -------------------------- 1 Cl -1.4120154 0.0000000 0.0000000 0.0000000 -1.4120154 0.0000000 0.0000000 0.0000000 -1.4120154 2 Ag 1.4120154 0.0000000 0.0000000 0.0000000 1.4120154 0.0000000 0.0000000 0.0000000 1.4120154 ---------------------------------------------------------------------------- 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 ... [ 16 16 16 ] 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: 1.21, Number of G-points: 307, Lambda: 0.30 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/145) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/145) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( -7.116 7.116 7.116) 12.324 0.250 ( -7.116 7.116 7.116) 12.324 0.679 ( -19.067 19.067 19.067) 33.025 3.670 ( 1.324 -1.324 -1.324) 2.294 3.670 ( 1.324 -1.324 -1.324) 2.294 5.392 ( -2.483 2.483 2.483) 4.301 ======================= Grid point 2 (3/145) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -6.712 6.712 6.712) 11.625 0.489 ( -6.712 6.712 6.712) 11.625 1.301 ( -16.817 16.817 16.817) 29.127 3.596 ( 3.047 -3.047 -3.047) 5.278 3.596 ( 3.047 -3.047 -3.047) 5.278 5.511 ( -4.224 4.224 4.224) 7.317 ======================= Grid point 3 (4/145) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -6.301 6.301 6.301) 10.913 0.713 ( -6.301 6.301 6.301) 10.913 1.835 ( -14.082 14.082 14.082) 24.390 3.454 ( 5.236 -5.236 -5.236) 9.068 3.454 ( 5.236 -5.236 -5.236) 9.068 5.669 ( -4.701 4.701 4.701) 8.143 ======================= Grid point 4 (5/145) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -6.047 6.047 6.047) 10.473 0.926 ( -6.047 6.047 6.047) 10.473 2.276 ( -11.462 11.462 11.462) 19.853 3.233 ( 7.525 -7.525 -7.525) 13.034 3.233 ( 7.525 -7.525 -7.525) 13.034 5.822 ( -3.940 3.940 3.940) 6.824 ======================= Grid point 5 (6/145) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -6.055 6.055 6.055) 10.487 1.134 ( -6.055 6.055 6.055) 10.487 2.629 ( -8.983 8.983 8.983) 15.559 2.940 ( 9.308 -9.308 -9.308) 16.123 2.940 ( 9.308 -9.308 -9.308) 16.123 5.934 ( -2.526 2.526 2.526) 4.376 ======================= Grid point 6 (7/145) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -6.396 6.396 6.396) 11.079 1.348 ( -6.396 6.396 6.396) 11.079 2.602 ( 10.020 -10.020 -10.020) 17.354 2.602 ( 10.020 -10.020 -10.020) 17.354 2.895 ( -6.354 6.354 6.354) 11.005 5.997 ( -1.189 1.189 1.189) 2.060 ======================= Grid point 7 (8/145) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -6.703 6.703 6.703) 11.610 1.577 ( -6.703 6.703 6.703) 11.610 2.266 ( 9.074 -9.074 -9.074) 15.717 2.266 ( 9.074 -9.074 -9.074) 15.717 3.063 ( -3.342 3.342 3.342) 5.788 6.022 ( -0.367 0.367 0.367) 0.635 ======================= Grid point 8 (9/145) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( -0.000 0.000 0.000) 0.000 1.745 ( -0.000 0.000 0.000) 0.000 2.055 ( 0.000 -0.000 -0.000) 0.000 2.055 ( 0.000 -0.000 -0.000) 0.000 3.122 ( -0.000 0.000 0.000) 0.000 6.028 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/145) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.183 ( 0.000 -0.000 7.741) 7.741 0.183 ( 0.000 -0.000 7.741) 7.741 0.848 ( 0.000 -0.000 36.074) 36.074 3.742 ( 0.000 -0.000 4.254) 4.254 3.742 ( 0.000 -0.000 4.254) 4.254 5.300 ( -0.000 0.000 -4.094) 4.094 ======================= Grid point 19 (11/145) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( -5.966 5.966 5.257) 9.941 0.423 ( -9.470 9.470 6.069) 14.703 1.322 ( -5.957 5.957 31.214) 32.331 3.669 ( 8.621 -8.621 3.563) 12.702 3.764 ( 3.268 -3.268 5.922) 7.512 5.362 ( -8.056 8.056 -4.114) 12.113 ======================= Grid point 20 (12/145) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -7.024 7.024 3.210) 10.440 0.706 ( -7.936 7.936 7.957) 13.757 1.803 ( -7.525 7.525 24.438) 26.654 3.467 ( 9.623 -9.623 -1.586) 13.701 3.722 ( 7.001 -7.001 6.917) 12.078 5.530 ( -8.911 8.911 -1.873) 12.741 ======================= Grid point 21 (13/145) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -7.379 7.379 1.834) 10.596 0.974 ( -5.976 5.976 10.983) 13.858 2.221 ( -7.465 7.465 17.980) 20.850 3.195 ( 9.714 -9.714 -6.637) 15.256 3.596 ( 11.046 -11.046 7.325) 17.254 5.710 ( -7.578 7.578 -0.490) 10.727 ======================= Grid point 22 (14/145) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -7.707 7.707 0.888) 10.935 1.238 ( -4.217 4.217 14.766) 15.925 2.547 ( -6.391 6.391 8.428) 12.358 2.886 ( 9.299 -9.299 -6.177) 14.529 3.382 ( 14.861 -14.861 7.371) 22.272 5.857 ( -5.407 5.407 -0.178) 7.649 ======================= Grid point 23 (15/145) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -8.227 8.227 0.204) 11.637 1.513 ( -2.661 2.661 19.478) 19.838 2.463 ( 6.126 -6.126 -15.888) 18.096 2.882 ( -2.531 2.531 11.826) 12.356 3.088 ( 17.723 -17.723 7.164) 26.067 5.953 ( -3.190 3.190 -0.294) 4.520 ======================= Grid point 24 (16/145) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -9.129 9.129 -0.386) 12.916 1.809 ( -0.423 0.423 24.722) 24.729 2.133 ( 5.413 -5.413 -15.686) 17.455 2.742 ( 18.943 -18.943 6.618) 27.595 3.055 ( -1.972 1.972 7.885) 8.363 6.001 ( -1.508 1.508 -0.431) 2.175 ======================= Grid point 25 (17/145) ======================= q-point: ( 0.50 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -10.282 10.282 -0.897) 14.569 1.790 ( 7.159 -7.159 -9.529) 13.904 2.178 ( -2.445 2.445 24.548) 24.790 2.383 ( 17.878 -17.878 5.504) 25.875 3.143 ( 0.607 -0.607 4.589) 4.669 6.018 ( -0.569 0.569 -0.702) 1.068 ======================= Grid point 26 (18/145) ======================= q-point: (-0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 5.613 -5.613 -10.557) 13.209 1.748 ( -6.348 6.348 0.288) 8.983 2.083 ( 9.597 -9.597 2.313) 13.768 2.537 ( -1.556 1.556 28.259) 28.345 3.133 ( 4.111 -4.111 3.496) 6.784 6.013 ( -0.151 0.151 -1.556) 1.570 ======================= Grid point 27 (19/145) ======================= q-point: (-0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 4.604 -4.604 -10.226) 12.123 1.656 ( 12.416 -12.416 3.927) 17.993 2.175 ( -13.945 13.945 -3.267) 19.989 2.838 ( -0.470 0.470 11.469) 11.488 3.084 ( 7.443 -7.443 19.177) 21.876 5.986 ( 0.203 -0.203 -3.328) 3.340 ======================= Grid point 28 (20/145) ======================= q-point: (-0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 3.969 -3.969 -10.247) 11.683 1.408 ( 12.019 -12.019 2.803) 17.227 2.497 ( -16.628 16.628 -3.663) 23.799 2.735 ( 7.316 -7.316 -5.942) 11.931 3.311 ( 4.162 -4.162 33.392) 33.907 5.922 ( 0.820 -0.820 -5.851) 5.965 ======================= Grid point 29 (21/145) ======================= q-point: (-0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 3.707 -3.707 -10.460) 11.700 1.170 ( 10.940 -10.940 1.599) 15.553 2.445 ( 11.364 -11.364 -6.488) 17.332 2.835 ( -15.890 15.890 -3.480) 22.740 3.574 ( 4.673 -4.673 29.001) 29.744 5.812 ( 1.643 -1.643 -8.327) 8.646 ======================= Grid point 30 (22/145) ======================= q-point: (-0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 3.862 -3.862 -10.502) 11.838 0.938 ( 10.356 -10.356 0.542) 14.655 2.067 ( 14.988 -14.988 -6.259) 22.101 3.136 ( -13.301 13.301 -2.864) 19.028 3.753 ( 5.544 -5.544 22.333) 23.669 5.661 ( 2.303 -2.303 -9.365) 9.915 ======================= Grid point 31 (23/145) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 4.554 -4.554 -9.237) 11.261 0.704 ( 10.164 -10.164 -0.162) 14.375 1.613 ( 18.796 -18.796 -4.883) 27.027 3.376 ( -9.820 9.820 -1.724) 13.995 3.829 ( 5.612 -5.612 13.082) 15.301 5.506 ( 2.486 -2.486 -7.077) 7.902 ======================= Grid point 32 (24/145) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 5.583 -5.583 0.000) 7.895 0.468 ( 10.155 -10.155 0.000) 14.361 1.105 ( 22.204 -22.204 0.000) 31.402 3.551 ( -6.279 6.279 0.000) 8.880 3.792 ( 4.249 -4.249 0.000) 6.009 5.406 ( 2.221 -2.221 0.000) 3.141 ======================= Grid point 35 (25/145) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 0.000 -0.000 6.995) 6.995 0.353 ( 0.000 -0.000 6.995) 6.995 1.639 ( 0.000 -0.000 31.947) 31.947 3.881 ( 0.000 -0.000 7.555) 7.555 3.881 ( 0.000 -0.000 7.555) 7.555 5.172 ( -0.000 0.000 -6.540) 6.540 ======================= Grid point 36 (26/145) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -3.625 3.625 5.600) 7.592 0.563 ( -9.570 9.570 6.056) 14.827 2.008 ( -1.958 1.958 26.947) 27.089 3.792 ( 13.261 -13.261 6.745) 19.930 3.933 ( 3.592 -3.592 8.479) 9.884 5.247 ( -10.693 10.693 -5.071) 15.950 ======================= Grid point 37 (27/145) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -5.084 5.084 4.039) 8.247 0.879 ( -10.794 10.794 7.278) 16.911 2.330 ( -2.647 2.647 19.113) 19.476 3.505 ( 16.415 -16.415 5.221) 23.795 3.905 ( 7.583 -7.583 8.761) 13.847 5.469 ( -11.331 11.331 -2.511) 16.220 ======================= Grid point 38 (28/145) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -5.815 5.815 2.992) 8.751 1.220 ( -10.055 10.055 10.237) 17.521 2.537 ( -1.632 1.632 5.430) 5.900 3.211 ( 15.292 -15.292 10.711) 24.133 3.783 ( 11.739 -11.739 8.648) 18.719 5.683 ( -8.799 8.799 -1.117) 12.493 ======================= Grid point 39 (29/145) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -6.329 6.329 2.329) 9.248 1.578 ( -9.054 9.054 13.718) 18.765 2.460 ( 5.237 -5.237 -10.153) 12.567 3.131 ( 8.009 -8.009 21.049) 23.903 3.565 ( 15.590 -15.590 8.324) 23.567 5.842 ( -5.856 5.856 -0.649) 8.307 ======================= Grid point 40 (30/145) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -6.873 6.873 1.792) 9.884 1.941 ( -7.565 7.565 12.286) 16.291 2.177 ( 7.455 -7.455 -7.063) 12.691 3.235 ( 4.940 -4.940 20.170) 21.346 3.262 ( 18.551 -18.551 7.773) 27.363 5.939 ( -3.324 3.324 -0.726) 4.756 ======================= Grid point 41 (31/145) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -7.728 7.728 1.159) 10.990 1.825 ( 6.678 -6.678 -12.005) 15.274 2.363 ( -6.555 6.555 18.690) 20.863 2.899 ( 20.017 -20.017 6.862) 29.128 3.343 ( 5.874 -5.874 20.151) 21.796 5.982 ( -1.532 1.532 -1.430) 2.596 ======================= Grid point 42 (32/145) ======================= q-point: (-0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -9.123 9.123 0.418) 12.909 1.544 ( 6.167 -6.167 -10.758) 13.849 2.512 ( 19.463 -19.463 5.495) 28.068 2.697 ( -5.962 5.962 12.053) 14.709 3.441 ( 8.023 -8.023 25.956) 28.327 5.979 ( -0.508 0.508 -3.110) 3.192 ======================= Grid point 43 (33/145) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 5.382 -5.382 -9.874) 12.467 1.756 ( -9.386 9.386 0.318) 13.277 2.151 ( 15.303 -15.303 3.240) 21.883 2.865 ( -1.810 1.810 0.670) 2.646 3.605 ( 8.076 -8.076 35.162) 36.970 5.934 ( -0.042 0.042 -5.907) 5.907 ======================= Grid point 44 (34/145) ======================= q-point: (-0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 4.863 -4.863 -9.091) 11.399 1.744 ( 13.137 -13.137 3.412) 18.890 2.116 ( -12.455 12.455 -1.918) 17.718 2.814 ( 4.052 -4.052 -3.522) 6.726 3.849 ( 7.090 -7.090 35.528) 36.916 5.845 ( 0.162 -0.162 -9.221) 9.224 ======================= Grid point 45 (35/145) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 4.718 -4.718 -7.891) 10.334 1.465 ( 12.922 -12.922 1.896) 18.373 2.434 ( -15.871 15.871 -1.802) 22.517 2.623 ( 8.718 -8.718 -3.477) 12.810 4.060 ( 7.474 -7.474 29.073) 30.935 5.719 ( 0.351 -0.351 -11.172) 11.183 ======================= Grid point 46 (36/145) ======================= q-point: (-0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 4.988 -4.988 -5.447) 8.913 1.198 ( 11.597 -11.597 0.694) 16.416 2.342 ( 12.639 -12.639 -2.268) 18.018 2.781 ( -15.367 15.367 -1.170) 21.764 4.151 ( 8.073 -8.073 16.948) 20.434 5.588 ( 0.786 -0.786 -8.445) 8.518 ======================= Grid point 47 (37/145) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 5.387 -5.387 0.000) 7.618 0.945 ( 10.765 -10.765 0.000) 15.224 1.995 ( 16.199 -16.199 0.000) 22.909 3.103 ( -13.027 13.027 0.000) 18.423 4.068 ( 7.522 -7.522 0.000) 10.638 5.508 ( 1.675 -1.675 0.000) 2.368 ======================= Grid point 52 (38/145) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.000 -0.000 6.070) 6.070 0.504 ( 0.000 -0.000 6.070) 6.070 2.277 ( 0.000 -0.000 22.257) 22.257 4.078 ( 0.000 -0.000 9.318) 9.318 4.078 ( 0.000 -0.000 9.318) 9.318 5.033 ( -0.000 0.000 -4.451) 4.451 ======================= Grid point 53 (39/145) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -2.461 2.461 5.196) 6.254 0.699 ( -9.837 9.837 5.678) 15.026 2.493 ( -0.297 0.297 13.507) 13.514 3.980 ( 15.013 -15.013 9.900) 23.426 4.143 ( 3.874 -3.874 9.468) 10.939 5.170 ( -11.668 11.668 -0.730) 16.517 ======================= Grid point 54 (40/145) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -3.935 3.935 4.253) 7.004 1.040 ( -13.040 13.040 6.613) 19.591 2.574 ( 1.094 -1.094 0.851) 1.766 3.750 ( 16.136 -16.136 16.208) 27.990 4.114 ( 7.993 -7.993 9.178) 14.561 5.446 ( -11.088 11.088 0.860) 15.704 ======================= Grid point 55 (41/145) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -4.848 4.848 3.588) 7.739 1.434 ( -13.524 13.524 8.164) 20.795 2.452 ( 4.238 -4.238 -10.283) 11.902 3.653 ( 12.480 -12.480 24.170) 29.928 3.985 ( 12.160 -12.160 8.679) 19.263 5.678 ( -8.115 8.115 0.759) 11.502 ======================= Grid point 56 (42/145) ======================= q-point: ( 0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -5.435 5.435 3.059) 8.272 1.828 ( -11.466 11.466 7.271) 17.771 2.198 ( 4.481 -4.481 -12.063) 13.626 3.704 ( 9.614 -9.614 27.600) 30.767 3.755 ( 16.031 -16.031 8.012) 24.045 5.834 ( -5.181 5.181 -0.218) 7.330 ======================= Grid point 57 (43/145) ======================= q-point: ( 0.50 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -5.920 5.920 2.441) 8.720 1.825 ( 5.462 -5.462 -12.257) 14.488 2.288 ( -11.222 11.222 6.524) 17.159 3.436 ( 19.110 -19.110 7.066) 27.935 3.827 ( 8.681 -8.681 30.018) 32.432 5.912 ( -2.765 2.765 -2.033) 4.408 ======================= Grid point 58 (44/145) ======================= q-point: (-0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -6.677 6.677 1.624) 9.582 1.550 ( 5.649 -5.649 -11.873) 14.311 2.597 ( -9.435 9.435 3.805) 13.876 3.047 ( 20.774 -20.774 5.753) 29.936 3.995 ( 8.392 -8.392 33.214) 35.271 5.916 ( -1.027 1.027 -4.927) 5.137 ======================= Grid point 60 (45/145) ======================= q-point: (-0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 5.140 -5.140 -10.072) 12.421 1.546 ( -8.178 8.178 0.725) 11.588 2.626 ( 20.464 -20.464 4.123) 29.233 2.788 ( -5.105 5.105 -0.087) 7.220 4.203 ( 7.868 -7.868 34.990) 36.716 5.848 ( -0.056 0.056 -8.849) 8.850 ======================= Grid point 61 (46/145) ======================= q-point: (-0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 4.884 -4.884 -7.664) 10.317 1.762 ( -10.007 10.007 0.187) 14.153 2.217 ( 17.634 -17.634 2.251) 25.040 2.833 ( 0.084 -0.084 -1.769) 1.773 4.417 ( 7.751 -7.751 32.114) 33.934 5.722 ( 0.047 -0.047 -12.471) 12.471 ======================= Grid point 62 (47/145) ======================= q-point: (-0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 4.943 -4.943 -4.398) 8.259 1.801 ( 13.553 -13.553 1.339) 19.214 2.086 ( -11.697 11.697 -0.629) 16.554 2.754 ( 4.925 -4.925 -1.417) 7.108 4.545 ( 8.733 -8.733 21.039) 24.396 5.584 ( -0.618 0.618 -10.921) 10.956 ======================= Grid point 63 (48/145) ======================= q-point: (-0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 5.152 -5.152 0.000) 7.287 1.488 ( 13.234 -13.234 0.000) 18.716 2.414 ( -15.599 15.599 0.000) 22.060 2.582 ( 9.113 -9.113 0.000) 12.888 4.461 ( 9.248 -9.248 0.000) 13.079 5.533 ( -0.572 0.572 0.000) 0.809 ======================= Grid point 70 (49/145) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.000 -0.000 5.098) 5.098 0.632 ( 0.000 -0.000 5.098) 5.098 2.600 ( 0.000 -0.000 4.712) 4.712 4.297 ( 0.000 -0.000 9.452) 9.452 4.297 ( 0.000 -0.000 9.452) 9.452 5.025 ( 0.000 -0.000 4.686) 4.686 ======================= Grid point 71 (50/145) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -2.000 2.000 4.469) 5.288 0.821 ( -10.463 10.463 4.895) 15.586 2.582 ( 1.456 -1.456 -5.475) 5.850 4.252 ( 11.207 -11.207 13.103) 20.564 4.357 ( 4.010 -4.010 8.955) 10.600 5.238 ( -9.255 9.255 6.656) 14.684 ======================= Grid point 72 (51/145) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -3.481 3.481 3.856) 6.253 1.179 ( -14.678 14.678 5.382) 21.444 2.410 ( 3.662 -3.662 -13.363) 14.331 4.184 ( 10.424 -10.424 19.579) 24.508 4.317 ( 8.126 -8.126 8.239) 14.140 5.513 ( -8.192 8.192 4.743) 12.519 ======================= Grid point 73 (52/145) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -4.451 4.451 3.326) 7.119 1.592 ( -15.045 15.045 5.491) 21.975 2.136 ( 4.477 -4.477 -16.187) 17.381 4.172 ( 12.264 -12.264 7.396) 18.855 4.224 ( 8.212 -8.212 24.132) 26.781 5.712 ( -5.720 5.720 1.820) 8.292 ======================= Grid point 74 (53/145) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -4.996 4.996 2.729) 7.575 1.790 ( 3.619 -3.619 -12.166) 13.199 2.044 ( -13.110 13.110 1.205) 18.579 3.923 ( 16.187 -16.187 6.341) 23.753 4.350 ( 6.756 -6.756 27.329) 28.952 5.816 ( -3.320 3.320 -1.841) 5.043 ======================= Grid point 75 (54/145) ======================= q-point: ( 0.56 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -5.367 5.367 1.958) 7.839 1.531 ( 4.811 -4.811 -12.386) 14.132 2.377 ( -12.235 12.235 1.967) 17.415 3.577 ( 19.399 -19.399 4.964) 27.880 4.533 ( 6.031 -6.031 29.642) 30.845 5.821 ( -1.279 1.279 -6.460) 6.709 ======================= Grid point 76 (55/145) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 4.505 -4.505 -8.963) 10.997 1.396 ( -6.044 6.044 1.074) 8.615 2.631 ( -8.538 8.538 0.218) 12.077 3.154 ( 21.187 -21.187 3.296) 30.144 4.743 ( 5.954 -5.954 30.100) 31.255 5.728 ( 0.076 -0.076 -11.934) 11.934 ======================= Grid point 77 (56/145) ======================= q-point: (-0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 4.494 -4.494 -4.671) 7.887 1.559 ( -7.646 7.646 0.320) 10.818 2.692 ( 20.920 -20.920 1.535) 29.625 2.774 ( -4.081 4.081 -0.525) 5.795 4.923 ( 7.214 -7.214 25.155) 27.145 5.562 ( -0.159 0.159 -15.067) 15.069 ======================= Grid point 78 (57/145) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 4.731 -4.731 0.000) 6.690 1.764 ( -10.006 10.006 0.000) 14.151 2.244 ( 18.218 -18.218 0.000) 25.764 2.810 ( 0.550 -0.550 0.000) 0.778 4.895 ( 9.342 -9.342 0.000) 13.211 5.478 ( -1.571 1.571 0.000) 2.221 ======================= Grid point 87 (58/145) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.000 -0.000 4.049) 4.049 0.738 ( 0.000 -0.000 4.049) 4.049 2.499 ( -0.000 0.000 -12.258) 12.258 4.503 ( 0.000 -0.000 8.210) 8.210 4.503 ( 0.000 -0.000 8.210) 8.210 5.243 ( 0.000 -0.000 13.061) 13.061 ======================= Grid point 88 (59/145) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -1.898 1.898 3.472) 4.389 0.922 ( -11.131 11.131 3.783) 16.190 2.302 ( 2.098 -2.098 -17.102) 17.358 4.537 ( 4.489 -4.489 10.841) 12.562 4.546 ( 3.992 -3.992 7.234) 9.176 5.453 ( -4.194 4.194 11.103) 12.588 ======================= Grid point 89 (60/145) ======================= q-point: ( 0.44 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -3.411 3.411 2.914) 5.636 1.285 ( -15.649 15.649 3.745) 22.445 2.029 ( 3.398 -3.398 -18.335) 18.954 4.485 ( 8.036 -8.036 6.170) 12.932 4.591 ( 3.475 -3.475 14.979) 15.765 5.645 ( -3.408 3.408 6.234) 7.880 ======================= Grid point 90 (61/145) ======================= q-point: ( 0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -4.364 4.364 2.310) 6.590 1.677 ( -10.218 10.218 -0.562) 14.461 1.763 ( -2.176 2.176 -12.476) 12.850 4.317 ( 12.170 -12.170 4.966) 17.913 4.722 ( 1.931 -1.931 18.328) 18.530 5.744 ( -1.614 1.614 0.715) 2.392 ======================= Grid point 91 (62/145) ======================= q-point: ( 0.56 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -4.826 4.826 1.570) 7.003 1.491 ( 3.716 -3.716 -11.270) 12.434 2.087 ( -14.562 14.562 1.465) 20.646 4.038 ( 16.183 -16.183 3.507) 23.153 4.915 ( 1.031 -1.031 20.652) 20.704 5.732 ( 0.375 -0.375 -5.553) 5.578 ======================= Grid point 92 (63/145) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -5.121 5.121 0.733) 7.280 1.307 ( 3.697 -3.697 -5.705) 7.738 2.401 ( -11.664 11.664 0.400) 16.500 3.656 ( 19.504 -19.504 1.789) 27.641 5.138 ( 1.087 -1.087 21.726) 21.781 5.596 ( 2.164 -2.164 -12.975) 13.331 ======================= Grid point 93 (64/145) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 4.004 -4.004 0.000) 5.662 1.408 ( -5.833 5.833 0.000) 8.249 2.631 ( -8.077 8.077 0.000) 11.423 3.193 ( 21.314 -21.314 0.000) 30.143 5.300 ( 8.054 -8.054 0.000) 11.391 5.387 ( -2.692 2.692 0.000) 3.806 ======================= Grid point 104 (65/145) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 0.000 -0.000 2.849) 2.849 0.818 ( 0.000 -0.000 2.849) 2.849 2.114 ( -0.000 0.000 -19.395) 19.395 4.668 ( 0.000 -0.000 5.978) 5.978 4.668 ( 0.000 -0.000 5.978) 5.978 5.559 ( 0.000 -0.000 13.142) 13.142 ======================= Grid point 105 (66/145) ======================= q-point: ( 0.44 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -1.935 1.935 2.215) 3.521 0.994 ( -11.635 11.635 2.400) 16.628 1.872 ( 1.591 -1.591 -18.569) 18.704 4.684 ( 3.890 -3.890 4.667) 7.214 4.736 ( -0.509 0.509 6.408) 6.448 5.701 ( -0.296 0.296 9.514) 9.523 ======================= Grid point 106 (67/145) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -3.466 3.466 1.565) 5.145 1.350 ( -16.099 16.099 1.908) 22.847 1.634 ( 2.239 -2.239 -14.231) 14.579 4.595 ( 7.879 -7.879 3.295) 11.619 4.854 ( -2.698 2.698 7.683) 8.578 5.774 ( 1.177 -1.177 4.373) 4.680 ======================= Grid point 107 (68/145) ======================= q-point: ( 0.56 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -4.372 4.372 0.822) 6.238 1.453 ( 2.539 -2.539 -7.275) 8.113 1.745 ( -16.201 16.201 0.897) 22.929 4.395 ( 12.058 -12.058 1.749) 17.143 5.029 ( -4.602 4.602 7.391) 9.848 5.743 ( 3.392 -3.392 -0.436) 4.817 ======================= Grid point 108 (69/145) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -4.784 4.784 0.000) 6.765 1.349 ( 2.964 -2.964 0.000) 4.191 2.104 ( -14.336 14.336 0.000) 20.273 4.080 ( 16.161 -16.161 0.000) 22.856 5.203 ( -5.298 5.298 0.000) 7.492 5.622 ( 5.807 -5.807 0.000) 8.213 ======================= Grid point 123 (70/145) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 0.000 -0.000 1.480) 1.480 0.868 ( 0.000 -0.000 1.480) 1.480 1.689 ( -0.000 0.000 -15.523) 15.523 4.773 ( 0.000 -0.000 3.132) 3.132 4.773 ( 0.000 -0.000 3.132) 3.132 5.806 ( 0.000 -0.000 7.696) 7.696 ======================= Grid point 124 (71/145) ======================= q-point: ( 0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -1.983 1.983 0.762) 2.906 1.031 ( -11.897 11.897 0.830) 16.845 1.534 ( 0.934 -0.934 -8.706) 8.806 4.757 ( 3.805 -3.805 1.609) 5.616 4.833 ( -2.763 2.763 2.101) 4.437 5.858 ( 1.341 -1.341 3.624) 4.090 ======================= Grid point 125 (72/145) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -3.499 3.499 0.000) 4.948 1.372 ( -16.223 16.223 0.000) 22.943 1.455 ( 1.606 -1.606 0.000) 2.272 4.633 ( 7.806 -7.806 0.000) 11.039 4.942 ( -5.156 5.156 0.000) 7.292 5.827 ( 3.019 -3.019 0.000) 4.270 ======================= Grid point 143 (73/145) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.000 -0.000 0.000) 0.000 0.885 ( 0.000 -0.000 0.000) 0.000 1.493 ( 0.000 -0.000 0.000) 0.000 4.810 ( 0.000 -0.000 0.000) 0.000 4.810 ( 0.000 -0.000 0.000) 0.000 5.897 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 304 (74/145) ======================= q-point: ( 0.19 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 0.000 3.894 6.332) 7.434 0.628 ( 0.000 16.321 5.565) 17.244 1.719 ( 0.000 7.387 28.020) 28.977 3.522 ( -0.000 -22.057 2.396) 22.187 3.930 ( 0.000 4.234 7.546) 8.653 5.372 ( 0.000 10.323 -3.868) 11.024 ======================= Grid point 305 (75/145) ======================= q-point: ( 0.25 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( -6.249 4.290 5.044) 9.104 0.893 ( -1.493 15.127 7.150) 16.798 2.108 ( -2.370 7.152 22.045) 23.297 3.257 ( -0.152 -24.950 -0.929) 24.967 3.992 ( 14.722 5.477 8.227) 17.732 5.496 ( -8.275 7.885 -2.303) 11.660 ======================= Grid point 306 (76/145) ======================= q-point: ( 0.31 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -7.737 4.922 3.680) 9.881 1.173 ( -1.672 13.079 10.289) 16.725 2.430 ( -3.477 6.104 13.435) 15.160 2.946 ( -0.393 -25.868 -1.366) 25.907 3.914 ( 24.890 4.777 8.113) 26.611 5.665 ( -10.576 5.086 -1.120) 11.789 ======================= Grid point 307 (77/145) ======================= q-point: ( 0.38 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -7.945 6.039 2.611) 10.316 1.472 ( -1.189 11.152 14.606) 18.415 2.485 ( -1.490 -12.482 -9.977) 16.049 2.800 ( -2.978 -8.524 14.730) 17.278 3.726 ( 31.437 3.165 8.119) 32.623 5.816 ( -8.933 2.961 -0.599) 9.430 ======================= Grid point 308 (78/145) ======================= q-point: ( 0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -7.887 7.575 1.686) 11.065 1.797 ( -0.391 9.202 19.813) 21.849 2.175 ( -0.390 -17.085 -11.187) 20.425 2.926 ( -2.493 -4.991 9.239) 10.792 3.474 ( 34.183 2.966 9.704) 35.657 5.921 ( -5.976 1.491 -0.472) 6.177 ======================= Grid point 309 (79/145) ======================= q-point: ( 0.50 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -7.967 9.290 0.504) 12.249 1.862 ( 0.434 -16.296 -6.805) 17.665 2.163 ( 0.318 10.967 21.117) 23.797 2.859 ( 12.256 -9.772 1.979) 15.799 3.310 ( 21.993 4.008 12.977) 25.849 5.979 ( -3.272 0.576 -0.678) 3.391 ======================= Grid point 310 (80/145) ======================= q-point: (-0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -5.368 0.000 -5.368) 7.592 1.667 ( -1.828 -0.000 -1.828) 2.585 2.517 ( 14.018 0.000 14.018) 19.825 2.560 ( 9.379 -0.000 9.379) 13.264 3.297 ( 13.174 0.000 13.174) 18.631 5.997 ( -1.500 0.000 -1.500) 2.121 ======================= Grid point 322 (81/145) ======================= q-point: ( 0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.000 3.217 5.827) 6.656 0.755 ( 0.000 17.212 5.550) 18.085 2.301 ( 0.000 2.208 20.696) 20.813 3.629 ( -0.000 -29.942 6.982) 30.745 4.128 ( 0.000 4.216 9.309) 10.220 5.279 ( 0.000 13.370 -3.320) 13.776 ======================= Grid point 323 (82/145) ======================= q-point: ( 0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -3.977 4.074 4.854) 7.482 1.054 ( -3.730 17.974 6.933) 19.623 2.507 ( -0.723 0.783 9.514) 9.574 3.354 ( 1.112 -31.585 10.627) 33.343 4.197 ( 15.793 5.328 9.371) 19.121 5.446 ( -9.167 9.372 -1.285) 13.173 ======================= Grid point 324 (83/145) ======================= q-point: ( 0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -5.402 4.938 3.833) 8.262 1.405 ( -5.433 17.164 9.490) 20.352 2.499 ( 0.009 -7.331 -6.057) 9.509 3.194 ( 0.150 -24.020 20.112) 31.328 4.118 ( 25.699 4.387 9.520) 27.754 5.644 ( -10.842 5.587 -0.247) 12.200 ======================= Grid point 325 (84/145) ======================= q-point: ( 0.44 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -5.972 5.865 3.040) 8.906 1.785 ( -5.628 16.219 11.215) 20.507 2.256 ( 0.891 -13.873 -10.071) 17.166 3.210 ( -0.787 -17.772 20.109) 26.848 3.945 ( 31.335 3.161 11.170) 33.417 5.805 ( -8.613 3.133 -0.181) 9.167 ======================= Grid point 326 (85/145) ======================= q-point: ( 0.50 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -6.227 6.828 2.267) 9.515 1.922 ( 2.319 -9.351 -10.251) 14.068 2.212 ( -6.301 11.470 12.344) 17.990 3.190 ( 4.382 -18.752 13.689) 23.627 3.773 ( 29.910 2.656 17.129) 34.570 5.907 ( -5.480 1.555 -0.924) 5.770 ======================= Grid point 327 (86/145) ======================= q-point: ( 0.56 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -6.339 6.219 0.735) 8.910 1.667 ( 2.947 -6.902 -9.138) 11.825 2.555 ( -6.093 11.342 7.951) 15.132 2.976 ( 17.216 -16.667 8.906) 25.564 3.745 ( 20.083 -1.087 25.565) 32.528 5.946 ( -2.794 0.521 -2.620) 3.866 ======================= Grid point 328 (87/145) ======================= q-point: (-0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.069 -7.607 -7.259) 10.515 1.630 ( -3.211 12.407 -1.112) 12.864 2.554 ( 12.943 -16.513 0.009) 20.981 2.867 ( 6.541 9.862 7.058) 13.779 3.854 ( 13.998 -4.467 32.472) 35.642 5.924 ( -1.028 -0.151 -5.429) 5.527 ======================= Grid point 329 (88/145) ======================= q-point: (-0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 2.660 -7.025 -7.702) 10.758 1.856 ( -5.461 17.772 -0.517) 18.600 2.175 ( 15.980 -17.857 0.526) 23.969 2.936 ( 7.642 7.610 -0.125) 10.785 4.049 ( 10.436 -5.592 34.768) 36.729 5.843 ( -0.222 -0.612 -8.999) 9.023 ======================= Grid point 330 (89/145) ======================= q-point: (-0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 3.786 -5.733 -6.496) 9.455 1.793 ( 14.932 -15.818 -0.013) 21.752 2.157 ( -8.939 18.886 -0.796) 20.910 2.873 ( 12.891 4.821 -1.652) 13.862 4.250 ( 8.998 -6.670 30.290) 32.294 5.714 ( -0.288 -1.102 -11.665) 11.720 ======================= Grid point 331 (90/145) ======================= q-point: (-0.19 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 4.739 -5.076 -4.184) 8.108 1.455 ( 11.075 -16.284 -0.308) 19.696 2.452 ( -7.324 11.772 -0.897) 13.893 2.755 ( 16.041 12.016 -0.912) 20.063 4.352 ( 9.158 -7.831 18.581) 22.146 5.574 ( -1.076 -2.268 -9.415) 9.744 ======================= Grid point 332 (91/145) ======================= q-point: (-0.12 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 5.418 -4.846 -0.000) 7.269 1.155 ( 8.298 -16.217 0.000) 18.217 2.390 ( 14.844 -5.746 -0.000) 15.917 2.937 ( -0.144 27.619 -0.000) 27.619 4.265 ( 9.284 -7.491 -0.000) 11.930 5.493 ( -1.898 -4.957 0.000) 5.308 ======================= Grid point 339 (92/145) ======================= q-point: ( 0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 0.000 2.956 5.011) 5.818 0.882 ( 0.000 18.125 5.419) 18.918 2.584 ( 0.000 -1.544 2.744) 3.148 3.865 ( -0.000 -28.945 13.586) 31.975 4.346 ( 0.000 4.200 9.446) 10.338 5.257 ( 0.000 12.467 2.036) 12.632 ======================= Grid point 340 (93/145) ======================= q-point: ( 0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -2.855 3.921 4.328) 6.501 1.208 ( -5.280 20.416 6.260) 21.997 2.503 ( 0.856 -5.995 -8.240) 10.226 3.731 ( 0.026 -26.392 19.695) 32.930 4.415 ( 15.514 5.244 9.436) 18.901 5.460 ( -8.471 7.693 2.709) 11.759 ======================= Grid point 341 (94/145) ======================= q-point: ( 0.44 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -4.338 4.713 3.672) 7.383 1.597 ( -7.554 20.093 6.962) 22.567 2.266 ( 1.610 -9.252 -13.330) 16.306 3.698 ( -0.644 -22.938 21.674) 31.565 4.354 ( 24.101 4.595 11.122) 26.938 5.661 ( -9.367 4.264 1.660) 10.425 ======================= Grid point 342 (95/145) ======================= q-point: ( 0.50 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -5.076 5.401 3.065) 8.021 1.900 ( 0.636 0.817 -6.232) 6.317 2.067 ( -6.781 8.382 -1.233) 10.852 3.665 ( 3.396 -21.758 17.436) 28.089 4.265 ( 24.991 3.033 17.210) 30.495 5.802 ( -7.072 2.216 -0.483) 7.427 ======================= Grid point 343 (96/145) ======================= q-point: ( 0.56 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -5.306 5.825 2.275) 8.201 1.661 ( 3.478 -6.672 -12.017) 14.178 2.378 ( -8.862 14.334 3.266) 17.166 3.485 ( 14.876 -18.722 10.429) 26.088 4.283 ( 17.339 -0.870 26.077) 31.328 5.861 ( -4.146 0.861 -3.634) 5.580 ======================= Grid point 344 (97/145) ======================= q-point: (-0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -1.963 -2.441 -3.517) 4.710 1.478 ( 0.531 5.136 -5.174) 7.309 2.610 ( -7.251 4.627 -0.304) 8.607 3.174 ( 23.049 -11.457 6.773) 26.616 4.423 ( 11.578 -3.930 30.792) 33.131 5.833 ( -1.621 0.008 -7.803) 7.969 ======================= Grid point 345 (98/145) ======================= q-point: (-0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 3.170 -5.945 -6.730) 9.523 1.618 ( -4.309 13.171 -0.123) 13.859 2.546 ( 5.414 -18.461 -0.510) 19.245 2.965 ( 16.152 7.814 2.440) 18.108 4.609 ( 9.013 -5.772 30.564) 32.383 5.724 ( -0.038 -0.148 -12.198) 12.199 ======================= Grid point 346 (99/145) ======================= q-point: (-0.25 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 4.190 -5.197 -3.813) 7.688 1.847 ( -5.347 17.202 -0.201) 18.015 2.183 ( 12.691 -21.348 0.189) 24.836 2.929 ( 11.543 7.880 -0.205) 13.978 4.746 ( 8.645 -7.985 22.270) 25.189 5.574 ( 0.048 0.647 -12.292) 12.309 ======================= Grid point 347 (100/145) ======================= q-point: (-0.19 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 4.766 -5.038 0.000) 6.935 1.793 ( 13.114 -18.162 0.000) 22.402 2.147 ( -8.379 18.911 -0.000) 20.684 2.854 ( 14.217 5.318 -0.000) 15.179 4.678 ( 9.391 -9.207 -0.000) 13.151 5.508 ( -0.854 0.421 0.000) 0.952 ======================= Grid point 356 (101/145) ======================= q-point: ( 0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 0.000 2.870 4.025) 4.944 0.999 ( 0.000 19.389 4.666) 19.943 2.450 ( -0.000 -4.385 -12.840) 13.569 4.210 ( -0.000 -20.895 14.943) 25.688 4.552 ( 0.000 4.190 8.207) 9.215 5.377 ( 0.000 7.754 7.995) 11.138 ======================= Grid point 357 (102/145) ======================= q-point: ( 0.44 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -2.562 3.856 3.448) 5.773 1.336 ( -6.034 22.094 4.802) 23.401 2.203 ( 1.404 -6.576 -16.516) 17.832 4.166 ( -0.734 -19.811 16.849) 26.017 4.626 ( 12.111 5.253 8.789) 15.859 5.563 ( -5.537 3.844 5.758) 8.865 ======================= Grid point 358 (103/145) ======================= q-point: ( 0.50 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -4.094 4.594 2.887) 6.797 1.722 ( -7.473 19.657 3.692) 21.351 1.918 ( 0.947 -5.231 -15.803) 16.673 4.123 ( 2.979 -18.587 14.251) 23.611 4.640 ( 15.131 4.168 13.659) 20.806 5.705 ( -5.889 1.427 1.723) 6.300 ======================= Grid point 359 (104/145) ======================= q-point: ( 0.56 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -4.764 5.193 2.272) 7.405 1.623 ( 2.991 -5.552 -13.274) 14.696 2.114 ( -9.691 17.789 2.145) 20.371 3.963 ( 12.719 -16.766 8.718) 22.779 4.721 ( 10.404 1.083 20.780) 23.265 5.762 ( -3.969 -0.014 -3.375) 5.210 ======================= Grid point 360 (105/145) ======================= q-point: (-0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -4.319 4.447 1.221) 6.318 1.402 ( 2.813 -2.688 -9.307) 10.088 2.414 ( -8.995 12.171 0.553) 15.144 3.659 ( 20.893 -15.115 4.889) 26.246 4.888 ( 6.730 -1.499 24.792) 25.733 5.715 ( -1.506 -0.846 -9.500) 9.656 ======================= Grid point 362 (106/145) ======================= q-point: (-0.31 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 3.233 -4.772 -4.199) 7.131 1.442 ( -4.049 9.275 -0.009) 10.121 2.597 ( -7.385 1.718 -0.425) 7.594 3.277 ( 25.560 -9.724 2.209) 27.436 5.076 ( 5.989 -4.415 24.585) 25.686 5.565 ( 0.199 -0.195 -15.550) 15.553 ======================= Grid point 363 (107/145) ======================= q-point: (-0.25 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 3.985 -4.731 0.000) 6.186 1.617 ( -4.517 12.747 -0.000) 13.523 2.539 ( 3.148 -18.766 0.000) 19.028 2.993 ( 19.071 6.905 -0.000) 20.282 5.098 ( 8.115 -9.286 0.000) 12.332 5.454 ( -0.440 3.046 -0.000) 3.077 ======================= Grid point 374 (108/145) ======================= q-point: ( 0.44 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.000 2.855 2.849) 4.033 1.093 ( 0.000 20.492 3.390) 20.771 2.068 ( -0.000 -3.963 -18.776) 19.189 4.508 ( -0.000 -12.642 10.514) 16.443 4.717 ( 0.000 4.185 5.976) 7.296 5.592 ( 0.000 1.959 9.759) 9.954 ======================= Grid point 375 (109/145) ======================= q-point: ( 0.50 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -2.634 3.847 2.232) 5.168 1.426 ( -6.307 22.883 2.950) 23.919 1.800 ( 1.210 -4.511 -17.072) 17.699 4.474 ( 2.311 -12.780 9.638) 16.173 4.812 ( 3.933 5.225 7.048) 9.615 5.700 ( -1.549 -0.788 5.614) 5.877 ======================= Grid point 376 (110/145) ======================= q-point: ( 0.56 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -4.156 4.599 1.606) 6.403 1.558 ( 1.984 -4.094 -12.311) 13.125 1.803 ( -9.063 21.051 1.716) 22.983 4.350 ( 9.933 -12.690 5.929) 17.171 4.941 ( 1.198 4.638 10.919) 11.923 5.727 ( -0.610 -2.821 0.165) 2.891 ======================= Grid point 377 (111/145) ======================= q-point: ( 0.62 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -4.660 5.385 0.970) 7.187 1.379 ( 2.377 -3.715 -6.380) 7.756 2.146 ( -9.468 16.992 0.632) 19.462 4.090 ( 17.091 -13.603 2.633) 22.002 5.133 ( -1.371 4.222 12.596) 13.355 5.647 ( 1.910 -4.727 -5.548) 7.535 ======================= Grid point 378 (112/145) ======================= q-point: (-0.31 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 2.928 -4.033 0.000) 4.984 1.301 ( -4.502 6.885 -0.000) 8.226 2.419 ( -8.904 11.212 -0.000) 14.318 3.715 ( 22.412 -14.048 -0.000) 26.450 5.324 ( -2.954 5.342 -0.000) 6.104 5.462 ( 5.858 -7.995 0.000) 9.911 ======================= Grid point 391 (113/145) ======================= q-point: ( 0.50 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 0.000 2.862 1.484) 3.224 1.153 ( 0.000 21.162 1.785) 21.237 1.660 ( -0.000 -2.439 -14.791) 14.991 4.689 ( -0.000 -7.107 5.181) 8.795 4.823 ( 0.000 4.183 3.132) 5.225 5.786 ( 0.000 -1.830 6.338) 6.597 ======================= Grid point 392 (114/145) ======================= q-point: ( 0.56 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -2.752 3.861 0.776) 4.804 1.471 ( -6.383 23.113 0.983) 23.999 1.493 ( 0.888 -2.645 -7.881) 8.361 4.615 ( 6.195 -8.360 2.915) 10.806 4.930 ( -3.372 5.675 2.794) 7.168 5.796 ( 1.162 -3.992 2.312) 4.757 ======================= Grid point 393 (115/145) ======================= q-point: (-0.38 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -4.220 4.671 -0.000) 6.295 1.401 ( 1.582 -2.998 0.000) 3.389 1.824 ( -8.921 20.904 -0.000) 22.728 4.416 ( 12.229 -10.735 -0.000) 16.272 5.078 ( -5.415 6.628 -0.000) 8.559 5.725 ( 3.039 -5.771 0.000) 6.523 ======================= Grid point 410 (116/145) ======================= q-point: (-0.44 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 0.000 2.867 0.000) 2.867 1.174 ( 0.000 21.384 0.000) 21.384 1.474 ( -0.000 -1.617 0.000) 1.617 4.748 ( -0.000 -5.240 0.000) 5.240 4.859 ( 0.000 4.182 0.000) 4.182 5.862 ( -0.000 -3.012 0.000) 3.012 ======================= Grid point 608 (117/145) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 4.616 4.861) 6.703 1.342 ( 0.000 20.447 7.855) 21.904 2.497 ( -0.000 -7.933 -4.672) 9.207 3.193 ( -0.000 -25.413 19.846) 32.245 4.483 ( 0.000 7.461 9.426) 12.021 5.463 ( 0.000 5.064 -0.067) 5.064 ======================= Grid point 609 (118/145) ======================= q-point: ( 0.44 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -3.079 5.013 4.231) 7.247 1.695 ( -2.003 21.303 9.151) 23.271 2.261 ( -0.077 -15.710 -9.391) 18.303 3.200 ( -0.169 -17.434 21.371) 27.580 4.565 ( 18.678 7.490 9.243) 22.145 5.567 ( -9.687 1.903 0.748) 9.901 ======================= Grid point 610 (119/145) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -5.053 5.612 3.441) 8.299 1.953 ( 0.664 -11.204 -8.509) 14.084 2.092 ( -3.688 16.546 8.489) 18.959 3.243 ( 1.194 -15.837 19.329) 25.017 4.476 ( 28.006 5.709 10.663) 30.506 5.716 ( -10.956 0.886 0.331) 10.997 ======================= Grid point 611 (120/145) ======================= q-point: ( 0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -5.917 6.246 2.417) 8.937 1.700 ( 0.462 -11.355 -8.090) 13.950 2.431 ( -4.286 16.182 4.645) 17.373 3.241 ( 6.793 -13.903 18.061) 23.783 4.340 ( 28.715 3.417 15.071) 32.609 5.828 ( -7.872 0.446 -1.418) 8.011 ======================= Grid point 612 (121/145) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -2.109 0.000 -2.109) 2.983 1.550 ( -3.530 -0.000 -3.530) 4.992 2.595 ( -3.113 0.000 -3.113) 4.402 3.213 ( 15.657 -0.000 15.657) 22.142 4.276 ( 22.586 0.000 22.586) 31.942 5.869 ( -4.272 0.000 -4.272) 6.041 ======================= Grid point 626 (122/145) ======================= q-point: ( 0.44 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 0.000 4.546 3.990) 6.048 1.507 ( 0.000 23.292 6.309) 24.131 2.283 ( -0.000 -10.476 -12.929) 16.640 3.691 ( -0.000 -22.096 21.766) 31.016 4.688 ( 0.000 7.437 8.193) 11.065 5.504 ( 0.000 2.811 3.590) 4.559 ======================= Grid point 627 (123/145) ======================= q-point: ( 0.50 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -2.635 4.949 3.417) 6.566 1.858 ( -2.191 20.531 4.387) 21.109 2.005 ( -0.250 -8.740 -12.230) 15.034 3.705 ( 0.706 -19.021 21.566) 28.764 4.773 ( 15.468 7.177 8.672) 19.130 5.606 ( -7.946 0.078 2.335) 8.283 ======================= Grid point 628 (124/145) ======================= q-point: ( 0.56 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -4.471 5.364 2.794) 7.521 1.712 ( 1.164 -9.053 -11.810) 14.926 2.216 ( -4.804 18.867 2.755) 19.663 3.709 ( 5.415 -16.156 19.147) 25.631 4.745 ( 20.259 4.560 12.735) 24.360 5.713 ( -8.508 -0.398 -1.002) 8.576 ======================= Grid point 629 (125/145) ======================= q-point: ( 0.62 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -4.474 4.625 1.625) 6.637 1.491 ( 0.385 -4.966 -9.349) 10.592 2.460 ( -5.266 9.924 -0.506) 11.246 3.629 ( 15.150 -9.774 13.458) 22.498 4.746 ( 16.279 0.740 19.699) 25.566 5.754 ( -5.547 -0.349 -5.510) 7.826 ======================= Grid point 630 (126/145) ======================= q-point: (-0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 2.187 -5.080 -4.923) 7.405 1.499 ( -6.388 8.684 -0.822) 10.811 2.527 ( -3.359 -5.129 -2.186) 6.509 3.470 ( 22.845 1.706 6.842) 23.908 4.836 ( 10.812 -3.148 24.231) 26.720 5.704 ( -2.102 0.072 -10.350) 10.561 ======================= Grid point 631 (127/145) ======================= q-point: (-0.25 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 3.361 -5.153 -3.121) 6.899 1.704 ( -7.607 12.779 0.021) 14.871 2.366 ( 2.928 -18.632 -1.414) 18.914 3.335 ( 22.562 11.972 1.891) 25.611 4.940 ( 8.141 -6.984 20.356) 23.010 5.584 ( 0.509 1.443 -11.858) 11.956 ======================= Grid point 632 (128/145) ======================= q-point: (-0.19 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 3.979 -5.011 0.000) 6.399 1.960 ( -8.192 12.703 -0.000) 15.115 2.050 ( 7.447 -19.459 0.000) 20.835 3.257 ( 20.766 15.113 -0.000) 25.684 4.883 ( 8.164 -9.165 0.000) 12.274 5.513 ( 1.310 1.612 -0.000) 2.077 ======================= Grid point 643 (129/145) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.000 4.545 2.857) 5.368 1.628 ( 0.000 24.128 4.100) 24.474 1.934 ( -0.000 -7.443 -16.452) 18.058 4.150 ( 0.000 -17.197 17.431) 24.486 4.853 ( 0.000 7.420 5.969) 9.523 5.611 ( 0.000 -0.721 5.163) 5.213 ======================= Grid point 644 (130/145) ======================= q-point: ( 0.56 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -2.632 4.943 2.247) 6.034 1.667 ( 0.860 -6.701 -13.711) 15.285 1.961 ( -3.352 22.016 2.387) 22.397 4.145 ( 3.534 -14.781 15.610) 21.786 4.959 ( 7.662 7.157 7.276) 12.762 5.656 ( -3.958 -2.984 1.643) 5.222 ======================= Grid point 645 (131/145) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -4.461 5.316 1.735) 7.153 1.448 ( 1.228 -5.186 -9.911) 11.253 2.250 ( -4.847 16.170 0.651) 16.893 4.054 ( 12.367 -11.630 10.141) 19.775 5.051 ( 6.972 4.350 12.956) 15.342 5.653 ( -3.641 -3.255 -4.339) 6.533 ======================= Grid point 646 (132/145) ======================= q-point: (-0.31 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 0.778 -2.605 -1.512) 3.111 1.335 ( -4.583 4.948 -2.526) 7.202 2.446 ( -5.286 6.829 -0.422) 8.646 3.831 ( 21.198 -6.863 4.201) 22.674 5.196 ( 4.429 0.251 18.108) 18.643 5.556 ( -1.193 -2.029 -11.854) 12.085 ======================= Grid point 647 (133/145) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 2.900 -4.751 0.000) 5.567 1.493 ( -6.743 9.617 -0.000) 11.746 2.502 ( -3.483 -6.384 0.000) 7.273 3.546 ( 25.210 1.817 -0.000) 25.276 5.261 ( 5.909 -9.233 0.000) 10.962 5.448 ( -0.377 5.284 -0.000) 5.298 ======================= Grid point 660 (134/145) ======================= q-point: ( 0.56 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 0.000 4.563 1.497) 4.802 1.580 ( -0.000 -4.437 -12.719) 13.471 1.697 ( -0.000 24.124 1.929) 24.201 4.467 ( 0.000 -11.489 9.643) 15.000 4.959 ( -0.000 7.410 3.129) 8.044 5.717 ( -0.000 -4.219 3.557) 5.518 ======================= Grid point 661 (135/145) ======================= q-point: ( 0.62 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -2.811 4.993 0.813) 5.787 1.416 ( 0.784 -3.973 -6.493) 7.652 1.997 ( -3.246 20.954 0.734) 21.217 4.391 ( 7.698 -10.381 5.446) 14.024 5.089 ( -1.762 7.840 3.359) 8.710 5.677 ( 0.655 -6.313 0.253) 6.352 ======================= Grid point 662 (136/145) ======================= q-point: (-0.31 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -4.896 5.710 -0.000) 7.522 1.319 ( 1.556 -4.062 0.000) 4.350 2.257 ( -4.801 15.052 -0.000) 15.799 4.170 ( 15.817 -9.493 -0.000) 18.447 5.245 ( -3.769 7.739 -0.000) 8.608 5.565 ( 3.067 -7.953 0.000) 8.524 ======================= Grid point 679 (137/145) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 0.000 4.572 0.000) 4.572 1.420 ( -0.000 -3.012 0.000) 3.012 1.720 ( 0.000 23.916 0.000) 23.916 4.580 ( -0.000 -8.918 0.000) 8.918 4.995 ( 0.000 7.407 0.000) 7.407 5.760 ( -0.000 -5.758 0.000) 5.758 ======================= Grid point 913 (138/145) ======================= q-point: ( 0.56 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.000 5.025 2.877) 5.790 1.724 ( -0.000 -9.911 -11.693) 15.328 2.161 ( -0.000 20.594 2.608) 20.758 3.767 ( 0.000 -14.896 22.002) 26.571 5.047 ( 0.000 9.130 5.947) 10.896 5.557 ( -0.000 -3.822 2.077) 4.350 ======================= Grid point 914 (139/145) ======================= q-point: ( 0.62 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -2.912 5.076 2.248) 6.269 1.498 ( 0.188 -7.641 -9.622) 12.288 2.379 ( -1.744 12.363 -0.619) 12.501 3.854 ( 4.631 -8.635 20.215) 22.465 5.120 ( 13.730 6.150 7.425) 16.777 5.578 ( -8.661 -3.161 -1.432) 9.330 ======================= Grid point 915 (140/145) ======================= q-point: (-0.31 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -0.972 0.000 -0.972) 1.375 1.354 ( -4.359 -0.000 -4.359) 6.165 2.458 ( -2.235 0.000 -2.235) 3.161 3.899 ( 13.182 0.000 13.182) 18.642 5.108 ( 12.618 0.000 12.618) 17.844 5.608 ( -6.559 0.000 -6.559) 9.276 ======================= Grid point 931 (141/145) ======================= q-point: ( 0.62 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 5.047 1.515) 5.270 1.462 ( -0.000 -5.697 -9.786) 11.323 2.195 ( -0.000 17.634 0.685) 17.648 4.199 ( 0.000 -10.588 14.166) 17.686 5.152 ( -0.000 9.107 3.118) 9.626 5.593 ( -0.000 -6.488 0.884) 6.548 ======================= Grid point 932 (142/145) ======================= q-point: ( 0.69 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -3.239 5.105 0.950) 6.120 1.314 ( 0.509 -4.722 -5.010) 6.904 2.364 ( -1.745 9.268 -0.400) 9.440 4.190 ( 8.667 -5.575 7.848) 12.954 5.273 ( 2.007 7.375 5.144) 9.213 5.518 ( -1.540 -6.763 -3.102) 7.598 ======================= Grid point 933 (143/145) ======================= q-point: (-0.25 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 1.534 -4.775 0.000) 5.015 1.324 ( -6.846 6.107 0.000) 9.174 2.432 ( -2.217 -1.392 0.000) 2.618 4.052 ( 17.064 0.706 -0.000) 17.079 5.366 ( 3.096 -9.196 0.000) 9.703 5.426 ( -1.497 7.775 -0.000) 7.918 ======================= Grid point 948 (144/145) ======================= q-point: (-0.31 -0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.000 5.058 0.000) 5.058 1.338 ( -0.000 -4.075 0.000) 4.075 2.202 ( 0.000 16.471 0.000) 16.471 4.370 ( -0.000 -8.260 0.000) 8.260 5.188 ( 0.000 9.099 0.000) 9.099 5.601 ( -0.000 -7.937 0.000) 7.937 ======================= Grid point 1216 (145/145) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 8.58e-05 Number of triplets: 299 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -0.000 -4.786 0.000) 4.786 1.235 ( 0.000 4.786 0.000) 4.786 2.406 ( 0.000 -0.000 0.000) 0.000 4.261 ( 0.000 -0.000 0.000) 0.000 5.402 ( -0.000 -9.183 0.000) 9.183 5.402 ( 0.000 9.183 0.000) 9.183 =================== 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 3/24576 10.0 24.426 24.426 24.426 -0.000 0.000 0.000 3/24576 20.0 8.996 8.996 8.996 -0.000 0.000 0.000 3/24576 30.0 5.415 5.415 5.415 -0.000 0.000 0.000 3/24576 40.0 3.828 3.828 3.828 -0.000 0.000 0.000 3/24576 50.0 2.961 2.961 2.961 -0.000 0.000 0.000 3/24576 60.0 2.422 2.422 2.422 -0.000 0.000 0.000 3/24576 70.0 2.055 2.055 2.055 -0.000 0.000 0.000 3/24576 80.0 1.788 1.788 1.788 -0.000 0.000 0.000 3/24576 90.0 1.584 1.584 1.584 -0.000 0.000 0.000 3/24576 100.0 1.423 1.423 1.423 -0.000 0.000 0.000 3/24576 110.0 1.292 1.292 1.292 -0.000 0.000 0.000 3/24576 120.0 1.184 1.184 1.184 -0.000 0.000 0.000 3/24576 130.0 1.092 1.092 1.092 -0.000 0.000 0.000 3/24576 140.0 1.014 1.014 1.014 -0.000 0.000 0.000 3/24576 150.0 0.947 0.947 0.947 -0.000 0.000 0.000 3/24576 160.0 0.888 0.888 0.888 -0.000 0.000 0.000 3/24576 170.0 0.835 0.835 0.835 -0.000 0.000 0.000 3/24576 180.0 0.789 0.789 0.789 -0.000 0.000 0.000 3/24576 190.0 0.748 0.748 0.748 -0.000 0.000 0.000 3/24576 200.0 0.710 0.710 0.710 -0.000 0.000 0.000 3/24576 210.0 0.677 0.677 0.677 -0.000 0.000 0.000 3/24576 220.0 0.646 0.646 0.646 -0.000 0.000 0.000 3/24576 230.0 0.618 0.618 0.618 -0.000 0.000 0.000 3/24576 240.0 0.592 0.592 0.592 -0.000 0.000 0.000 3/24576 250.0 0.568 0.568 0.568 -0.000 0.000 0.000 3/24576 260.0 0.547 0.547 0.547 -0.000 0.000 0.000 3/24576 270.0 0.526 0.526 0.526 -0.000 0.000 0.000 3/24576 280.0 0.508 0.508 0.508 -0.000 0.000 0.000 3/24576 290.0 0.490 0.490 0.490 -0.000 0.000 0.000 3/24576 300.0 0.474 0.474 0.474 -0.000 0.000 0.000 3/24576 310.0 0.459 0.459 0.459 -0.000 0.000 0.000 3/24576 320.0 0.444 0.444 0.444 -0.000 0.000 0.000 3/24576 330.0 0.431 0.431 0.431 -0.000 0.000 0.000 3/24576 340.0 0.418 0.418 0.418 -0.000 0.000 0.000 3/24576 350.0 0.406 0.406 0.406 -0.000 0.000 0.000 3/24576 360.0 0.395 0.395 0.395 -0.000 0.000 0.000 3/24576 370.0 0.384 0.384 0.384 -0.000 0.000 0.000 3/24576 380.0 0.374 0.374 0.374 -0.000 0.000 0.000 3/24576 390.0 0.365 0.365 0.365 -0.000 0.000 0.000 3/24576 400.0 0.356 0.356 0.356 -0.000 0.000 0.000 3/24576 410.0 0.347 0.347 0.347 -0.000 0.000 0.000 3/24576 420.0 0.339 0.339 0.339 -0.000 0.000 0.000 3/24576 430.0 0.331 0.331 0.331 -0.000 0.000 0.000 3/24576 440.0 0.323 0.323 0.323 -0.000 0.000 0.000 3/24576 450.0 0.316 0.316 0.316 -0.000 0.000 0.000 3/24576 460.0 0.309 0.309 0.309 -0.000 0.000 0.000 3/24576 470.0 0.303 0.303 0.303 -0.000 0.000 0.000 3/24576 480.0 0.296 0.296 0.296 -0.000 0.000 0.000 3/24576 490.0 0.290 0.290 0.290 -0.000 0.000 0.000 3/24576 500.0 0.285 0.285 0.285 -0.000 0.000 0.000 3/24576 510.0 0.279 0.279 0.279 -0.000 0.000 0.000 3/24576 520.0 0.274 0.274 0.274 -0.000 0.000 0.000 3/24576 530.0 0.268 0.268 0.268 -0.000 0.000 0.000 3/24576 540.0 0.263 0.263 0.263 -0.000 0.000 0.000 3/24576 550.0 0.259 0.259 0.259 -0.000 0.000 0.000 3/24576 560.0 0.254 0.254 0.254 -0.000 0.000 0.000 3/24576 570.0 0.250 0.250 0.250 -0.000 0.000 0.000 3/24576 580.0 0.245 0.245 0.245 -0.000 0.000 0.000 3/24576 590.0 0.241 0.241 0.241 -0.000 0.000 0.000 3/24576 600.0 0.237 0.237 0.237 -0.000 0.000 0.000 3/24576 610.0 0.233 0.233 0.233 -0.000 0.000 0.000 3/24576 620.0 0.230 0.230 0.230 -0.000 0.000 0.000 3/24576 630.0 0.226 0.226 0.226 -0.000 0.000 0.000 3/24576 640.0 0.222 0.222 0.222 -0.000 0.000 0.000 3/24576 650.0 0.219 0.219 0.219 -0.000 0.000 0.000 3/24576 660.0 0.216 0.216 0.216 -0.000 0.000 0.000 3/24576 670.0 0.212 0.212 0.212 -0.000 0.000 0.000 3/24576 680.0 0.209 0.209 0.209 -0.000 0.000 0.000 3/24576 690.0 0.206 0.206 0.206 -0.000 0.000 0.000 3/24576 700.0 0.203 0.203 0.203 -0.000 0.000 0.000 3/24576 710.0 0.200 0.200 0.200 -0.000 0.000 0.000 3/24576 720.0 0.198 0.198 0.198 -0.000 0.000 0.000 3/24576 730.0 0.195 0.195 0.195 -0.000 0.000 0.000 3/24576 740.0 0.192 0.192 0.192 -0.000 0.000 0.000 3/24576 750.0 0.190 0.190 0.190 -0.000 0.000 0.000 3/24576 760.0 0.187 0.187 0.187 -0.000 0.000 0.000 3/24576 770.0 0.185 0.185 0.185 -0.000 0.000 0.000 3/24576 780.0 0.182 0.182 0.182 -0.000 0.000 0.000 3/24576 790.0 0.180 0.180 0.180 -0.000 0.000 0.000 3/24576 800.0 0.178 0.178 0.178 -0.000 0.000 0.000 3/24576 810.0 0.176 0.176 0.176 -0.000 0.000 0.000 3/24576 820.0 0.174 0.174 0.174 -0.000 0.000 0.000 3/24576 830.0 0.171 0.171 0.171 -0.000 0.000 0.000 3/24576 840.0 0.169 0.169 0.169 -0.000 0.000 0.000 3/24576 850.0 0.167 0.167 0.167 -0.000 0.000 0.000 3/24576 860.0 0.165 0.165 0.165 -0.000 0.000 0.000 3/24576 870.0 0.164 0.164 0.164 -0.000 0.000 0.000 3/24576 880.0 0.162 0.162 0.162 -0.000 0.000 0.000 3/24576 890.0 0.160 0.160 0.160 -0.000 0.000 0.000 3/24576 900.0 0.158 0.158 0.158 -0.000 0.000 0.000 3/24576 910.0 0.156 0.156 0.156 -0.000 0.000 0.000 3/24576 920.0 0.155 0.155 0.155 -0.000 0.000 0.000 3/24576 930.0 0.153 0.153 0.153 -0.000 0.000 0.000 3/24576 940.0 0.151 0.151 0.151 -0.000 0.000 0.000 3/24576 950.0 0.150 0.150 0.150 -0.000 0.000 0.000 3/24576 960.0 0.148 0.148 0.148 -0.000 0.000 0.000 3/24576 970.0 0.147 0.147 0.147 -0.000 0.000 0.000 3/24576 980.0 0.145 0.145 0.145 -0.000 0.000 0.000 3/24576 990.0 0.144 0.144 0.144 -0.000 0.000 0.000 3/24576 1000.0 0.142 0.142 0.142 -0.000 0.000 0.000 3/24576 Thermal conductivity related properties were written into "kappa-m161616.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|