----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:22:33]------------------------- 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 2.703621060000000 2.703621060000000 b 2.703621060000000 0.000000000000000 2.703621060000000 c 2.703621060000000 2.703621060000000 0.000000000000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.407242120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.407242120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.407242120000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 *5 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 2 6 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 2 7 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 2 8 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.814484240000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.814484240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.814484240000001 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 *33 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 2 34 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 2 35 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 2 36 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 2 37 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 2 38 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 2 39 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 2 40 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 2 41 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 2 42 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 2 43 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 2 44 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 2 45 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 2 46 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 2 47 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 2 48 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 2 49 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 2 50 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 2 51 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 2 52 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 2 53 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 2 54 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 2 55 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 2 56 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 2 57 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 2 58 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 2 59 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 2 60 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 2 61 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 2 62 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 2 63 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 2 64 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5739202 0.0000000 0.0000000 0.0000000 3.5739202 0.0000000 0.0000000 0.0000000 3.5739202 -------------------------- Born effective charges -------------------------- 1 Li 1.2211001 0.0000000 0.0000000 0.0000000 1.2211001 0.0000000 0.0000000 0.0000000 1.2211001 2 Br -1.2211001 0.0000000 0.0000000 0.0000000 -1.2211001 0.0000000 0.0000000 0.0000000 -1.2211001 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:22:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:22:36]------------------------- 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 2.703621060000000 2.703621060000000 b 2.703621060000000 0.000000000000000 2.703621060000000 c 2.703621060000000 2.703621060000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.814484240000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.814484240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.814484240000001 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 33 34 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 33 35 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 33 36 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 33 37 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 33 38 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 33 39 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 33 40 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 33 41 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 33 42 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 33 43 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 33 44 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 33 45 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 33 46 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 33 47 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 33 48 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 33 49 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 33 50 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 33 51 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 33 52 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 33 53 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 33 54 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 33 55 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 33 56 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 33 57 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 33 58 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 33 59 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 33 60 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 33 61 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 33 62 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 33 63 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 33 64 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5739202 0.0000000 0.0000000 0.0000000 3.5739202 0.0000000 0.0000000 0.0000000 3.5739202 -------------------------- Born effective charges -------------------------- 1 Li 1.2211001 0.0000000 0.0000000 0.0000000 1.2211001 0.0000000 0.0000000 0.0000000 1.2211001 2 Br -1.2211001 0.0000000 0.0000000 0.0000000 -1.2211001 0.0000000 0.0000000 0.0000000 -1.2211001 ---------------------------------------------------------------------------- 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: 0.00000003 (yyy) 0.00000003 (yyy) 0.00000003 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:22:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:22:38]------------------------- 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 2.703621060000000 2.703621060000000 b 2.703621060000000 0.000000000000000 2.703621060000000 c 2.703621060000000 2.703621060000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.814484240000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.814484240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.814484240000001 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 33 34 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 33 35 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 33 36 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 33 37 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 33 38 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 33 39 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 33 40 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 33 41 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 > 33 42 Br 0.75000000000000 0.25000000000000 0.25000000000000 79.904 > 33 43 Br 0.25000000000000 0.75000000000000 0.25000000000000 79.904 > 33 44 Br 0.75000000000000 0.75000000000000 0.25000000000000 79.904 > 33 45 Br 0.25000000000000 0.25000000000000 0.75000000000000 79.904 > 33 46 Br 0.75000000000000 0.25000000000000 0.75000000000000 79.904 > 33 47 Br 0.25000000000000 0.75000000000000 0.75000000000000 79.904 > 33 48 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 > 33 49 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 33 50 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 33 51 Br 0.00000000000000 0.50000000000000 0.25000000000000 79.904 > 33 52 Br 0.50000000000000 0.50000000000000 0.25000000000000 79.904 > 33 53 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 33 54 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 33 55 Br 0.00000000000000 0.50000000000000 0.75000000000000 79.904 > 33 56 Br 0.50000000000000 0.50000000000000 0.75000000000000 79.904 > 33 57 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 33 58 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 33 59 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 33 60 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 33 61 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 33 62 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 33 63 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 33 64 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5739202 0.0000000 0.0000000 0.0000000 3.5739202 0.0000000 0.0000000 0.0000000 3.5739202 -------------------------- Born effective charges -------------------------- 1 Li 1.2211001 0.0000000 0.0000000 0.0000000 1.2211001 0.0000000 0.0000000 0.0000000 1.2211001 2 Br -1.2211001 0.0000000 0.0000000 0.0000000 -1.2211001 0.0000000 0.0000000 0.0000000 -1.2211001 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (yyy) 0.00000003 (yyy) 0.00000003 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 1.22, Number of G-points: 307, Lambda: 0.24 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: 1.46e-03 1.56e-04 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 5.472 ( 0.000 0.000 0.000) 0.000 5.472 ( 0.000 0.000 0.000) 0.000 5.472 ( 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: 1.46e-03 1.56e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( -12.600 12.600 12.600) 21.823 0.444 ( -12.600 12.600 12.600) 21.823 0.780 ( -22.196 22.196 22.196) 38.445 5.441 ( 1.623 -1.623 -1.623) 2.811 5.441 ( 1.623 -1.623 -1.623) 2.811 10.116 ( 1.852 -1.852 -1.852) 3.209 ======================= Grid point 2 (3/145) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -11.748 11.748 11.748) 20.348 0.867 ( -11.748 11.748 11.748) 20.348 1.528 ( -20.816 20.816 20.816) 36.054 5.378 ( 1.620 -1.620 -1.620) 2.806 5.378 ( 1.620 -1.620 -1.620) 2.806 10.044 ( 1.906 -1.906 -1.906) 3.302 ======================= Grid point 3 (4/145) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -10.334 10.334 10.334) 17.900 1.252 ( -10.334 10.334 10.334) 17.900 2.211 ( -18.343 18.343 18.343) 31.772 5.354 ( -0.541 0.541 0.541) 0.938 5.354 ( -0.541 0.541 0.541) 0.938 10.013 ( -0.526 0.526 0.526) 0.911 ======================= Grid point 4 (5/145) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -8.414 8.414 8.414) 14.573 1.578 ( -8.414 8.414 8.414) 14.573 2.788 ( -14.821 14.821 14.821) 25.671 5.429 ( -3.771 3.771 3.771) 6.532 5.429 ( -3.771 3.771 3.771) 6.532 10.097 ( -4.406 4.406 4.406) 7.631 ======================= Grid point 5 (6/145) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( -6.222 6.222 6.222) 10.777 1.832 ( -6.222 6.222 6.222) 10.777 3.232 ( -10.738 10.738 10.738) 18.598 5.605 ( -6.063 6.063 6.063) 10.502 5.605 ( -6.063 6.063 6.063) 10.502 10.309 ( -7.459 7.459 7.459) 12.920 ======================= Grid point 6 (7/145) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( -4.046 4.046 4.046) 7.008 2.010 ( -4.046 4.046 4.046) 7.008 3.534 ( -6.761 6.761 6.761) 11.711 5.822 ( -6.035 6.035 6.035) 10.452 5.822 ( -6.035 6.035 6.035) 10.452 10.582 ( -7.731 7.731 7.731) 13.390 ======================= Grid point 7 (8/145) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -1.987 1.987 1.987) 3.442 2.114 ( -1.987 1.987 1.987) 3.442 3.706 ( -3.219 3.219 3.219) 5.576 5.996 ( -3.687 3.687 3.687) 6.386 5.996 ( -3.687 3.687 3.687) 6.386 10.808 ( -4.850 4.850 4.850) 8.401 ======================= Grid point 8 (9/145) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( -0.000 0.000 0.000) 0.000 2.148 ( -0.000 0.000 0.000) 0.000 3.761 ( -0.000 0.000 0.000) 0.000 6.062 ( -0.000 0.000 0.000) 0.000 6.062 ( -0.000 0.000 0.000) 0.000 10.895 ( -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: 1.46e-03 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 0.000 -0.000 22.052) 22.052 0.523 ( 0.000 -0.000 22.052) 22.052 0.881 ( 0.000 -0.000 37.257) 37.257 5.491 ( 0.000 -0.000 1.639) 1.639 5.491 ( 0.000 -0.000 1.639) 1.639 10.030 ( -0.000 0.000 -10.368) 10.368 ======================= Grid point 19 (11/145) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -5.876 5.876 18.845) 20.596 0.847 ( -5.970 5.970 19.520) 21.267 1.444 ( -11.537 11.537 31.340) 35.333 5.429 ( 5.492 -5.492 2.269) 8.091 5.485 ( 2.399 -2.399 2.648) 4.304 9.930 ( -3.193 3.193 -13.739) 14.462 ======================= Grid point 20 (12/145) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -7.255 7.255 15.267) 18.395 1.213 ( -7.031 7.031 16.930) 19.634 2.073 ( -14.181 14.181 24.636) 31.767 5.351 ( 3.032 -3.032 2.936) 5.197 5.462 ( 2.570 -2.570 4.328) 5.652 9.871 ( -5.565 5.565 -12.977) 15.177 ======================= Grid point 21 (13/145) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -6.906 6.906 12.192) 15.622 1.548 ( -5.961 5.961 14.543) 16.809 2.646 ( -13.492 13.492 18.401) 26.508 5.379 ( -1.596 1.596 5.066) 5.546 5.485 ( 0.329 -0.329 6.132) 6.149 9.908 ( -9.333 9.333 -9.934) 16.519 ======================= Grid point 22 (14/145) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -5.533 5.533 9.526) 12.327 1.819 ( -4.086 4.086 12.166) 13.468 3.110 ( -11.055 11.055 12.536) 20.039 5.533 ( -5.240 5.240 6.983) 10.182 5.592 ( -2.858 2.858 7.043) 8.121 10.073 ( -13.145 13.145 -7.095) 19.897 ======================= Grid point 23 (15/145) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( -3.552 3.552 7.154) 8.742 2.018 ( -2.068 2.068 10.075) 10.491 3.444 ( -7.910 7.910 7.390) 13.407 5.753 ( -6.258 6.258 6.600) 11.040 5.765 ( -4.898 4.898 6.421) 9.445 10.326 ( -14.857 14.857 -6.593) 22.021 ======================= Grid point 24 (16/145) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( -1.397 1.397 4.890) 5.274 2.149 ( -0.053 0.053 8.356) 8.356 3.650 ( -4.729 4.729 3.173) 7.402 5.943 ( -4.477 4.477 4.406) 7.714 5.945 ( -4.725 4.725 3.595) 7.588 10.571 ( -13.395 13.395 -9.041) 20.991 ======================= Grid point 25 (17/145) ======================= q-point: ( 0.50 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 0.639 -0.639 2.600) 2.753 2.214 ( 2.028 -2.028 6.759) 7.342 3.740 ( -1.676 1.676 -0.290) 2.388 6.038 ( -1.679 1.679 -0.676) 2.470 6.052 ( -1.645 1.645 1.584) 2.815 10.708 ( -9.294 9.294 -13.385) 18.759 ======================= Grid point 26 (18/145) ======================= q-point: (-0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 2.478 -2.478 0.327) 3.520 2.210 ( 4.199 -4.199 4.983) 7.752 3.722 ( 1.427 -1.427 -3.355) 3.915 6.007 ( 1.708 -1.708 -4.167) 4.817 6.044 ( 2.478 -2.478 -1.437) 3.788 10.683 ( -4.178 4.178 -17.677) 18.639 ======================= Grid point 27 (19/145) ======================= q-point: (-0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 4.242 -4.242 -1.761) 6.252 2.133 ( 6.412 -6.412 2.893) 9.518 3.594 ( 4.883 -4.883 -6.315) 9.358 5.878 ( 4.451 -4.451 -5.032) 8.059 5.909 ( 6.197 -6.197 -4.083) 9.668 10.508 ( -0.024 0.024 -19.942) 19.942 ======================= Grid point 28 (20/145) ======================= q-point: (-0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 6.191 -6.191 -3.506) 9.431 1.980 ( 8.622 -8.622 0.662) 12.211 3.346 ( 8.928 -8.928 -9.193) 15.618 5.684 ( 7.741 -7.741 -5.714) 12.349 5.709 ( 5.838 -5.838 -2.461) 8.615 10.256 ( 1.588 -1.588 -18.916) 19.049 ======================= Grid point 29 (21/145) ======================= q-point: (-0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 8.526 -8.526 -4.797) 12.977 1.751 ( 10.798 -10.798 -1.227) 15.319 2.967 ( 13.492 -13.492 -11.491) 22.274 5.451 ( 6.048 -6.048 -5.754) 10.309 5.573 ( 5.638 -5.638 2.494) 8.354 10.033 ( 0.295 -0.295 -14.735) 14.740 ======================= Grid point 30 (22/145) ======================= q-point: (-0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 11.073 -11.073 -5.377) 16.557 1.456 ( 12.855 -12.855 -2.273) 18.321 2.463 ( 18.124 -18.124 -12.107) 28.347 5.298 ( 1.810 -1.810 -4.180) 4.902 5.512 ( 4.324 -4.324 6.840) 9.175 9.920 ( -2.587 2.587 -9.052) 9.764 ======================= Grid point 31 (23/145) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 13.349 -13.349 -4.476) 19.402 1.111 ( 14.630 -14.630 -2.190) 20.805 1.865 ( 22.335 -22.335 -9.388) 32.952 5.273 ( -2.447 2.447 -1.875) 3.936 5.516 ( 2.800 -2.800 6.887) 7.944 9.935 ( -4.786 4.786 -3.893) 7.808 ======================= Grid point 32 (24/145) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 14.874 -14.874 0.000) 21.034 0.742 ( 15.745 -15.745 0.000) 22.267 1.245 ( 25.574 -25.574 0.000) 36.166 5.347 ( -4.221 4.221 0.000) 5.970 5.512 ( 1.694 -1.694 0.000) 2.395 10.029 ( -4.704 4.704 0.000) 6.653 ======================= Grid point 35 (25/145) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 0.000 -0.000 19.700) 19.700 1.008 ( 0.000 -0.000 19.700) 19.700 1.704 ( 0.000 -0.000 33.595) 33.595 5.543 ( 0.000 -0.000 2.658) 2.658 5.543 ( 0.000 -0.000 2.658) 2.658 9.675 ( -0.000 0.000 -20.225) 20.225 ======================= Grid point 36 (26/145) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -3.302 3.302 17.226) 17.848 1.284 ( -4.534 4.534 17.845) 18.962 2.149 ( -6.151 6.151 28.855) 30.138 5.506 ( 4.990 -4.990 3.952) 8.088 5.556 ( 1.516 -1.516 3.317) 3.949 9.500 ( -6.738 6.738 -23.226) 25.104 ======================= Grid point 37 (27/145) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( -4.597 4.597 14.138) 15.561 1.602 ( -5.454 5.454 16.173) 17.918 2.619 ( -8.555 8.555 21.898) 25.017 5.464 ( 2.740 -2.740 5.861) 7.026 5.567 ( 1.066 -1.066 4.515) 4.760 9.455 ( -12.500 12.500 -22.733) 28.798 ======================= Grid point 38 (28/145) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( -4.553 4.553 11.295) 13.001 1.892 ( -3.931 3.931 14.833) 15.841 3.033 ( -8.711 8.711 14.610) 19.111 5.531 ( -1.979 1.979 6.973) 7.514 5.623 ( -1.039 1.039 5.501) 5.693 9.551 ( -17.368 17.368 -20.821) 32.200 ======================= Grid point 39 (29/145) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( -3.450 3.450 8.839) 10.096 2.122 ( -1.623 1.623 13.671) 13.862 3.352 ( -7.480 7.480 8.112) 13.330 5.694 ( -4.956 4.956 6.099) 9.291 5.740 ( -3.377 3.377 5.515) 7.295 9.758 ( -20.368 20.368 -20.102) 35.125 ======================= Grid point 40 (30/145) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( -1.577 1.577 6.635) 6.999 2.284 ( 0.671 -0.671 12.529) 12.565 3.566 ( -5.511 5.511 2.964) 8.339 5.869 ( -4.946 4.946 3.152) 7.672 5.891 ( -4.347 4.347 4.360) 7.537 9.996 ( -20.417 20.417 -21.669) 36.101 ======================= Grid point 41 (31/145) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 0.624 -0.624 4.496) 4.581 2.380 ( 2.890 -2.890 11.104) 11.832 3.677 ( -3.164 3.164 -0.898) 4.563 5.976 ( -2.783 2.783 -0.506) 3.969 6.021 ( -3.061 3.061 2.378) 4.939 10.172 ( -17.520 17.520 -24.740) 35.014 ======================= Grid point 42 (32/145) ======================= q-point: (-0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( 2.732 -2.732 2.385) 4.540 2.405 ( 5.116 -5.116 9.164) 11.676 3.692 ( -0.490 0.490 -3.826) 3.888 5.985 ( 0.156 -0.156 -2.976) 2.984 6.070 ( 0.305 -0.305 0.077) 0.438 10.221 ( -12.775 12.775 -27.437) 32.851 ======================= Grid point 43 (33/145) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( 4.553 -4.553 0.455) 6.455 2.354 ( 7.327 -7.327 6.814) 12.402 3.610 ( 2.642 -2.642 -6.113) 7.165 5.913 ( 2.735 -2.735 -2.884) 4.824 6.002 ( 4.614 -4.614 -2.045) 6.838 10.136 ( -7.845 7.845 -27.771) 29.905 ======================= Grid point 44 (34/145) ======================= q-point: (-0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 6.203 -6.203 -1.059) 8.837 2.224 ( 9.453 -9.453 4.478) 14.099 3.427 ( 6.394 -6.394 -7.718) 11.888 5.810 ( 4.238 -4.238 -0.264) 5.999 5.819 ( 8.099 -8.099 -3.445) 11.960 9.968 ( -4.352 4.352 -24.419) 25.182 ======================= Grid point 45 (35/145) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 8.012 -8.012 -1.913) 11.491 2.023 ( 11.429 -11.429 2.524) 16.359 3.136 ( 10.772 -10.772 -8.017) 17.215 5.573 ( 8.954 -8.954 -3.568) 13.156 5.724 ( 4.453 -4.453 3.026) 6.987 9.805 ( -3.170 3.170 -17.385) 17.954 ======================= Grid point 46 (36/145) ======================= q-point: (-0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 10.182 -10.182 -1.775) 14.508 1.758 ( 13.153 -13.153 0.938) 18.624 2.750 ( 15.447 -15.447 -5.818) 22.607 5.355 ( 6.372 -6.372 -2.215) 9.279 5.672 ( 3.757 -3.757 3.914) 6.599 9.735 ( -3.852 3.852 -8.310) 9.936 ======================= Grid point 47 (37/145) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 12.316 -12.316 0.000) 17.418 1.442 ( 14.402 -14.402 0.000) 20.368 2.305 ( 19.712 -19.712 0.000) 27.877 5.248 ( 1.625 -1.625 0.000) 2.298 5.622 ( 2.999 -2.999 0.000) 4.242 9.791 ( -4.886 4.886 0.000) 6.910 ======================= Grid point 52 (38/145) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 0.000 -0.000 16.319) 16.319 1.426 ( 0.000 -0.000 16.319) 16.319 2.418 ( 0.000 -0.000 27.872) 27.872 5.607 ( 0.000 -0.000 2.747) 2.747 5.607 ( 0.000 -0.000 2.747) 2.747 9.105 ( -0.000 0.000 -28.752) 28.752 ======================= Grid point 53 (39/145) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -2.126 2.126 14.020) 14.339 1.660 ( -4.492 4.492 14.552) 15.878 2.753 ( -2.895 2.895 22.988) 23.349 5.596 ( 3.064 -3.064 3.533) 5.591 5.630 ( 0.575 -0.575 2.929) 3.040 8.870 ( -9.672 9.672 -30.829) 33.727 ======================= Grid point 54 (40/145) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( -3.184 3.184 11.485) 12.336 1.947 ( -5.778 5.778 13.490) 15.772 3.062 ( -4.053 4.053 16.085) 17.076 5.591 ( 0.908 -0.908 4.779) 4.949 5.661 ( -0.314 0.314 3.479) 3.507 8.835 ( -17.618 17.618 -30.490) 39.375 ======================= Grid point 55 (41/145) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -3.212 3.212 9.206) 10.266 2.219 ( -4.140 4.140 13.226) 14.464 3.306 ( -4.549 4.549 8.740) 10.852 5.670 ( -2.619 2.619 4.815) 6.074 5.731 ( -2.146 2.146 3.720) 4.801 8.958 ( -22.688 22.688 -29.992) 43.920 ======================= Grid point 56 (42/145) ======================= q-point: ( 0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( -2.158 2.158 7.206) 7.825 2.435 ( -1.242 1.242 13.141) 13.258 3.476 ( -4.607 4.607 2.413) 6.948 5.800 ( -4.046 4.046 3.236) 6.573 5.842 ( -3.751 3.751 3.256) 6.224 9.161 ( -24.620 24.620 -30.769) 46.465 ======================= Grid point 57 (43/145) ======================= q-point: ( 0.50 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -0.216 0.216 5.308) 5.316 2.577 ( 1.797 -1.797 12.386) 12.644 3.576 ( -3.953 3.953 -2.131) 5.983 5.910 ( -3.001 3.001 1.065) 4.375 5.966 ( -3.927 3.927 2.159) 5.959 9.358 ( -23.490 23.490 -32.279) 46.320 ======================= Grid point 58 (44/145) ======================= q-point: (-0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( 2.093 -2.093 3.424) 4.525 2.636 ( 4.581 -4.581 10.535) 12.367 3.609 ( -2.387 2.387 -4.871) 5.927 5.957 ( -0.713 0.713 -0.184) 1.026 6.056 ( -2.016 2.016 0.754) 2.949 9.487 ( -19.964 19.964 -32.655) 43.168 ======================= Grid point 60 (45/145) ======================= q-point: (-0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 4.221 -4.221 1.674) 6.199 2.609 ( 6.991 -6.991 7.931) 12.675 3.572 ( 0.111 -0.111 -6.136) 6.138 5.945 ( 1.544 -1.544 0.201) 2.192 6.062 ( 1.726 -1.726 -0.592) 2.511 9.529 ( -15.195 15.195 -29.862) 36.790 ======================= Grid point 61 (46/145) ======================= q-point: (-0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 5.915 -5.915 0.317) 8.372 2.499 ( 9.039 -9.039 5.213) 13.805 3.461 ( 3.427 -3.427 -6.041) 7.745 5.900 ( 3.007 -3.007 1.473) 4.500 5.959 ( 6.075 -6.075 -1.455) 8.714 9.517 ( -10.504 10.504 -22.715) 27.142 ======================= Grid point 62 (47/145) ======================= q-point: (-0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 7.300 -7.300 -0.350) 10.329 2.314 ( 10.794 -10.794 2.534) 15.474 3.276 ( 7.360 -7.360 -4.139) 11.201 5.761 ( 9.195 -9.195 -1.351) 13.073 5.844 ( 3.513 -3.513 1.880) 5.312 9.514 ( -6.958 6.958 -11.804) 15.367 ======================= Grid point 63 (48/145) ======================= q-point: (-0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 8.699 -8.699 0.000) 12.302 2.061 ( 12.244 -12.244 0.000) 17.316 3.031 ( 11.569 -11.569 0.000) 16.362 5.531 ( 9.409 -9.409 0.000) 13.307 5.776 ( 3.502 -3.502 0.000) 4.953 9.581 ( -4.912 4.912 0.000) 6.946 ======================= Grid point 70 (49/145) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 0.000 -0.000 12.464) 12.464 1.759 ( 0.000 -0.000 12.464) 12.464 2.979 ( 0.000 -0.000 20.391) 20.391 5.664 ( 0.000 -0.000 2.052) 2.052 5.664 ( 0.000 -0.000 2.052) 2.052 8.367 ( -0.000 0.000 -34.481) 34.481 ======================= Grid point 71 (50/145) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( -1.617 1.617 10.376) 10.626 1.954 ( -5.008 5.008 10.856) 12.962 3.197 ( -0.649 0.649 15.074) 15.102 5.664 ( 1.437 -1.437 2.318) 3.083 5.686 ( -0.188 0.188 1.884) 1.903 8.101 ( -11.637 11.637 -34.969) 38.648 ======================= Grid point 72 (51/145) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( -2.592 2.592 8.377) 9.144 2.222 ( -7.096 7.096 10.243) 14.340 3.348 ( -0.697 0.697 8.331) 8.389 5.681 ( -0.560 0.560 3.239) 3.335 5.724 ( -1.304 1.304 1.954) 2.687 8.075 ( -20.098 20.098 -34.458) 44.668 ======================= Grid point 73 (52/145) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( -2.629 2.629 6.643) 7.612 2.496 ( -5.797 5.797 10.573) 13.379 3.427 ( -1.378 1.378 1.655) 2.556 5.763 ( -2.644 2.644 3.819) 5.345 5.794 ( -2.862 2.862 1.811) 4.434 8.200 ( -24.587 24.587 -34.625) 49.071 ======================= Grid point 74 (53/145) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( -1.490 1.490 5.035) 5.459 2.717 ( -2.184 2.184 11.020) 11.445 3.460 ( -2.674 2.674 -3.680) 5.276 5.872 ( -2.572 2.572 3.841) 5.291 5.893 ( -3.970 3.970 1.339) 5.772 8.387 ( -25.915 25.915 -34.781) 50.526 ======================= Grid point 75 (54/145) ======================= q-point: ( 0.56 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 0.596 -0.596 3.411) 3.514 2.840 ( 2.253 -2.253 10.121) 10.610 3.472 ( -3.549 3.549 -6.465) 8.184 5.957 ( -0.882 0.882 3.671) 3.877 5.997 ( -3.660 3.660 0.676) 5.220 8.583 ( -24.674 24.674 -32.566) 47.729 ======================= Grid point 76 (55/145) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 2.968 -2.968 1.845) 4.584 2.846 ( 5.761 -5.761 7.248) 10.905 3.472 ( -2.619 2.619 -6.134) 7.165 5.995 ( 1.076 -1.076 3.201) 3.544 6.063 ( -1.389 1.389 0.027) 1.964 8.776 ( -21.354 21.354 -25.740) 39.680 ======================= Grid point 77 (56/145) ======================= q-point: (-0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 4.986 -4.986 0.601) 7.077 2.749 ( 7.959 -7.959 3.573) 11.809 3.445 ( 0.124 -0.124 -3.684) 3.688 5.984 ( 2.413 -2.413 1.939) 3.925 6.050 ( 2.474 -2.474 -0.330) 3.514 8.984 ( -16.657 16.657 -14.012) 27.409 ======================= Grid point 78 (57/145) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 6.388 -6.388 0.000) 9.034 2.566 ( 9.541 -9.541 0.000) 13.493 3.380 ( 3.675 -3.675 0.000) 5.197 5.931 ( 3.041 -3.041 0.000) 4.301 5.941 ( 6.597 -6.597 0.000) 9.329 9.229 ( -11.558 11.558 0.000) 16.345 ======================= Grid point 87 (58/145) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 0.000 -0.000 8.631) 8.631 2.002 ( 0.000 -0.000 8.631) 8.631 3.348 ( 0.000 -0.000 11.227) 11.227 5.700 ( 0.000 -0.000 1.064) 1.064 5.700 ( 0.000 -0.000 1.064) 1.064 7.551 ( -0.000 0.000 -34.971) 34.971 ======================= Grid point 88 (59/145) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( -1.493 1.493 6.854) 7.171 2.163 ( -5.795 5.795 7.260) 10.949 3.438 ( 0.824 -0.824 5.612) 5.731 5.707 ( 0.036 -0.036 1.593) 1.594 5.717 ( -0.667 0.667 0.802) 1.238 7.300 ( -11.737 11.737 -33.055) 36.989 ======================= Grid point 89 (60/145) ======================= q-point: ( 0.44 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( -2.498 2.498 5.324) 6.389 2.419 ( -8.807 8.807 6.836) 14.207 3.443 ( 1.333 -1.333 0.066) 1.887 5.754 ( -1.853 1.853 0.699) 2.712 5.759 ( -1.921 1.921 4.055) 4.881 7.290 ( -19.174 19.174 -32.345) 42.208 ======================= Grid point 90 (61/145) ======================= q-point: ( 0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( -2.495 2.495 3.963) 5.306 2.703 ( -8.186 8.186 7.207) 13.637 3.391 ( 0.792 -0.792 -4.101) 4.251 5.820 ( -3.221 3.221 0.537) 4.587 5.878 ( -2.433 2.433 6.768) 7.592 7.414 ( -23.530 23.530 -31.978) 46.151 ======================= Grid point 91 (62/145) ======================= q-point: ( 0.56 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( -1.215 1.215 2.579) 3.099 2.940 ( -3.976 3.976 8.362) 10.076 3.325 ( -1.120 1.120 -7.256) 7.427 5.911 ( -4.070 4.070 0.314) 5.764 6.002 ( -0.791 0.791 7.170) 7.257 7.640 ( -25.906 25.906 -27.395) 45.746 ======================= Grid point 92 (63/145) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( 0.968 -0.968 1.175) 1.804 3.037 ( 3.806 -3.806 6.382) 8.349 3.311 ( -5.072 5.072 -6.158) 9.453 6.004 ( -3.535 3.535 0.093) 5.000 6.064 ( 1.094 -1.094 4.031) 4.318 7.985 ( -25.513 25.513 -15.652) 39.330 ======================= Grid point 93 (64/145) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( 3.257 -3.257 0.000) 4.606 2.941 ( 6.689 -6.689 0.000) 9.459 3.385 ( -3.362 3.362 0.000) 4.754 6.049 ( 2.025 -2.025 0.000) 2.863 6.063 ( -1.182 1.182 0.000) 1.671 8.449 ( -22.066 22.066 0.000) 31.206 ======================= Grid point 104 (65/145) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 0.000 -0.000 5.205) 5.205 2.161 ( 0.000 -0.000 5.205) 5.205 3.490 ( 0.000 -0.000 1.155) 1.155 5.714 ( 0.000 -0.000 0.293) 0.293 5.714 ( 0.000 -0.000 0.293) 0.293 6.812 ( -0.000 0.000 -27.575) 27.575 ======================= Grid point 105 (66/145) ======================= q-point: ( 0.44 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( -1.561 1.561 3.773) 4.371 2.293 ( -6.576 6.576 4.049) 10.143 3.463 ( 1.318 -1.318 -2.731) 3.307 5.726 ( -0.887 0.887 0.141) 1.262 5.749 ( -2.501 2.501 2.299) 4.219 6.630 ( -8.748 8.748 -23.934) 26.942 ======================= Grid point 106 (67/145) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( -2.607 2.607 2.544) 4.479 2.538 ( -10.310 10.310 3.424) 14.978 3.383 ( 1.930 -1.930 -4.003) 4.844 5.761 ( -2.071 2.071 0.096) 2.930 5.895 ( -4.394 4.394 8.267) 10.341 6.624 ( -14.957 14.957 -24.552) 32.407 ======================= Grid point 107 (68/145) ======================= q-point: ( 0.56 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -2.520 2.520 1.311) 3.798 2.823 ( -10.714 10.714 2.899) 15.427 3.289 ( 2.519 -2.519 -3.311) 4.863 5.825 ( -3.348 3.348 0.062) 4.736 6.078 ( -0.932 0.932 9.051) 9.147 6.797 ( -23.124 23.124 -18.668) 37.656 ======================= Grid point 108 (69/145) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( -1.147 1.147 0.000) 1.622 3.082 ( -9.450 9.450 0.000) 13.364 3.188 ( 4.071 -4.071 0.000) 5.757 5.914 ( -4.096 4.096 0.000) 5.793 6.120 ( 1.115 -1.115 0.000) 1.577 7.278 ( -26.843 26.843 0.000) 37.961 ======================= Grid point 123 (70/145) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 0.000 -0.000 2.376) 2.376 2.247 ( 0.000 -0.000 2.376) 2.376 3.434 ( -0.000 0.000 -4.471) 4.471 5.717 ( -0.000 0.000 -0.022) 0.022 5.717 ( -0.000 0.000 -0.022) 0.022 6.327 ( -0.000 0.000 -13.896) 13.896 ======================= Grid point 124 (71/145) ======================= q-point: ( 0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( -1.652 1.652 1.185) 2.620 2.353 ( -7.061 7.061 1.283) 10.068 3.375 ( 1.010 -1.010 -3.081) 3.396 5.727 ( -0.952 0.952 -0.023) 1.346 5.815 ( -7.965 7.965 2.857) 11.621 6.227 ( -2.093 2.093 -10.118) 10.542 ======================= Grid point 125 (72/145) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( -2.676 2.676 0.000) 3.784 2.577 ( -10.950 10.950 0.000) 15.486 3.324 ( 1.884 -1.884 0.000) 2.664 5.762 ( -2.119 2.119 0.000) 2.997 6.157 ( 0.513 -0.513 0.000) 0.726 6.171 ( -18.706 18.706 0.000) 26.454 ======================= Grid point 143 (73/145) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 0.000 -0.000 0.000) 0.000 2.274 ( 0.000 -0.000 0.000) 0.000 3.367 ( 0.000 -0.000 0.000) 0.000 5.716 ( 0.000 -0.000 0.000) 0.000 5.716 ( 0.000 -0.000 0.000) 0.000 6.169 ( 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: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 7.969 17.733) 19.441 1.141 ( 0.000 10.586 17.620) 20.555 1.890 ( 0.000 14.699 28.470) 32.040 5.358 ( -0.000 -10.424 3.836) 11.107 5.565 ( 0.000 1.840 2.751) 3.310 9.776 ( -0.000 5.208 -16.570) 17.369 ======================= Grid point 305 (75/145) ======================= q-point: ( 0.25 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -2.628 8.118 14.920) 17.187 1.470 ( -1.222 10.995 15.710) 19.215 2.398 ( -6.495 14.140 22.652) 27.481 5.329 ( -1.562 -4.880 5.960) 7.860 5.592 ( 5.129 2.930 3.597) 6.916 9.692 ( -6.721 6.858 -16.067) 18.718 ======================= Grid point 306 (76/145) ======================= q-point: ( 0.31 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( -3.221 6.817 11.991) 14.165 1.773 ( -0.528 9.530 14.038) 16.975 2.867 ( -8.977 11.966 16.219) 22.065 5.427 ( -3.570 2.354 7.997) 9.069 5.622 ( 4.373 4.075 4.775) 7.650 9.729 ( -14.160 8.975 -14.024) 21.857 ======================= Grid point 307 (77/145) ======================= q-point: ( 0.38 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( -2.810 4.804 9.557) 11.059 2.021 ( 1.257 7.618 12.284) 14.509 3.245 ( -8.764 8.997 10.178) 16.166 5.629 ( -4.469 7.030 8.122) 11.635 5.704 ( 0.374 4.691 5.354) 7.128 9.892 ( -20.563 10.235 -12.755) 26.273 ======================= Grid point 308 (78/145) ======================= q-point: ( 0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( -1.549 2.843 7.509) 8.178 2.202 ( 3.510 5.479 10.572) 12.414 3.510 ( -7.098 5.847 5.098) 10.515 5.827 ( -3.457 4.793 4.212) 7.257 5.856 ( -3.672 6.968 6.147) 9.991 10.117 ( -24.118 9.136 -13.831) 29.265 ======================= Grid point 309 (79/145) ======================= q-point: ( 0.50 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 0.445 1.272 5.376) 5.542 2.310 ( 5.716 2.919 9.025) 11.074 3.664 ( -4.797 2.846 1.081) 5.681 5.952 ( -4.377 2.514 1.729) 5.335 6.013 ( -1.967 4.644 2.717) 5.729 10.308 ( -24.104 5.394 -17.145) 30.067 ======================= Grid point 310 (80/145) ======================= q-point: (-0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 2.914 0.000 2.914) 4.120 2.346 ( 7.521 -0.000 7.521) 10.636 3.715 ( -2.116 0.000 -2.116) 2.993 6.006 ( -1.976 0.000 -1.976) 2.795 6.066 ( 0.049 0.000 0.049) 0.069 10.382 ( -21.224 0.000 -21.224) 30.015 ======================= Grid point 322 (81/145) ======================= q-point: ( 0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 0.000 5.444 15.839) 16.749 1.527 ( 0.000 8.260 15.426) 17.499 2.513 ( 0.000 7.848 24.786) 25.999 5.474 ( -0.000 -8.095 5.480) 9.776 5.631 ( 0.000 2.037 2.852) 3.505 9.283 ( -0.000 12.514 -25.758) 28.637 ======================= Grid point 323 (82/145) ======================= q-point: ( 0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -0.630 5.956 13.283) 14.571 1.816 ( -2.508 8.758 13.908) 16.626 2.879 ( -3.807 7.613 18.455) 20.324 5.491 ( -1.212 -2.185 7.066) 7.494 5.673 ( 3.093 3.082 3.193) 5.410 9.206 ( -9.537 16.127 -25.620) 31.740 ======================= Grid point 324 (83/145) ======================= q-point: ( 0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -1.039 5.200 10.755) 11.991 2.090 ( -1.593 7.007 13.147) 14.982 3.191 ( -5.696 6.659 11.483) 14.444 5.611 ( -2.567 4.251 7.083) 8.650 5.722 ( 1.806 3.879 3.731) 5.677 9.276 ( -18.492 17.823 -24.901) 35.773 ======================= Grid point 325 (84/145) ======================= q-point: ( 0.44 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -0.692 3.663 8.600) 9.373 2.311 ( 0.870 4.584 12.580) 13.418 3.425 ( -6.095 5.294 5.213) 9.610 5.778 ( -2.317 6.089 4.246) 7.776 5.816 ( -1.918 5.011 4.392) 6.934 9.446 ( -24.810 17.244 -25.454) 39.507 ======================= Grid point 326 (85/145) ======================= q-point: ( 0.50 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 0.699 1.865 6.547) 6.843 2.463 ( 3.677 1.915 11.759) 12.469 3.575 ( -5.406 3.558 0.346) 6.481 5.892 ( -3.179 3.315 1.569) 4.854 5.958 ( -2.408 5.720 2.814) 6.815 9.630 ( -27.476 14.161 -27.528) 41.392 ======================= Grid point 327 (86/145) ======================= q-point: ( 0.56 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 2.903 0.085 4.390) 5.264 2.540 ( 6.186 -1.000 10.289) 12.048 3.642 ( -3.813 1.509 -3.057) 5.115 5.957 ( -2.275 1.029 -0.785) 2.617 6.050 ( -1.442 2.360 0.802) 2.880 9.750 ( -26.702 9.097 -29.822) 41.050 ======================= Grid point 328 (87/145) ======================= q-point: (-0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 5.324 -1.555 2.277) 5.996 2.534 ( 8.151 -3.993 8.066) 12.143 3.627 ( -1.266 -0.815 -5.235) 5.447 5.948 ( 0.276 -1.457 -1.887) 2.400 6.058 ( 0.573 -2.226 -0.682) 2.398 9.763 ( -23.680 3.191 -30.380) 38.651 ======================= Grid point 329 (88/145) ======================= q-point: (-0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 7.474 -3.007 0.541) 8.075 2.446 ( 9.644 -6.814 5.478) 13.017 3.530 ( 2.353 -3.405 -6.388) 7.612 5.887 ( 2.298 -3.477 -0.654) 4.219 5.965 ( 4.153 -6.381 -1.944) 7.858 9.682 ( -20.085 -2.203 -27.508) 34.131 ======================= Grid point 330 (89/145) ======================= q-point: (-0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 9.334 -4.342 -0.548) 10.309 2.283 ( 10.888 -9.312 3.072) 14.652 3.346 ( 7.055 -6.225 -6.326) 11.338 5.775 ( 7.251 -8.663 -2.200) 11.510 5.818 ( 3.702 -4.203 1.369) 5.765 9.567 ( -17.457 -5.965 -20.522) 27.595 ======================= Grid point 331 (90/145) ======================= q-point: (-0.19 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 11.217 -5.752 -0.822) 12.632 2.054 ( 12.144 -11.305 1.106) 16.629 3.080 ( 12.579 -9.165 -4.381) 16.169 5.554 ( 9.338 -7.183 -1.747) 11.910 5.756 ( 3.357 -3.929 2.505) 5.743 9.500 ( -16.484 -7.659 -10.410) 20.946 ======================= Grid point 332 (91/145) ======================= q-point: (-0.12 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 13.253 -7.254 -0.000) 15.108 1.773 ( 13.710 -12.201 -0.000) 18.353 2.752 ( 18.178 -11.988 -0.000) 21.776 5.384 ( 8.495 -1.706 -0.000) 8.664 5.695 ( 3.134 -3.329 0.000) 4.572 9.542 ( -16.546 -7.705 0.000) 18.252 ======================= Grid point 339 (92/145) ======================= q-point: ( 0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 0.000 5.056 12.770) 13.735 1.845 ( 0.000 7.136 12.031) 13.988 3.015 ( 0.000 3.093 18.249) 18.509 5.590 ( 0.000 -4.002 4.315) 5.885 5.690 ( 0.000 2.236 2.148) 3.100 8.603 ( -0.000 17.740 -32.485) 37.014 ======================= Grid point 340 (93/145) ======================= q-point: ( 0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 1.403 5.907 10.383) 12.028 2.107 ( -4.976 7.674 11.256) 14.503 3.233 ( -1.618 2.619 11.826) 12.220 5.631 ( -0.980 1.034 4.927) 5.129 5.734 ( 1.457 3.231 2.096) 4.117 8.527 ( -11.468 21.915 -32.490) 40.834 ======================= Grid point 341 (94/145) ======================= q-point: ( 0.44 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 0.786 5.229 8.324) 9.861 2.374 ( -4.260 5.996 11.291) 13.475 3.385 ( -2.828 2.538 5.050) 6.320 5.739 ( -1.500 4.969 4.155) 6.649 5.792 ( -0.219 3.985 2.306) 4.609 8.602 ( -20.884 22.633 -32.702) 44.920 ======================= Grid point 342 (95/145) ======================= q-point: ( 0.50 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 1.052 3.647 6.509) 7.535 2.592 ( -1.196 3.011 11.485) 11.933 3.478 ( -3.983 2.650 -0.796) 4.849 5.845 ( -1.592 3.701 2.299) 4.639 5.894 ( -2.329 5.613 2.314) 6.503 8.750 ( -26.678 20.719 -33.565) 47.620 ======================= Grid point 343 (96/145) ======================= q-point: ( 0.56 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 2.499 1.561 4.728) 5.571 2.727 ( 2.710 -0.544 10.691) 11.043 3.524 ( -4.600 2.351 -4.664) 6.960 5.921 ( -1.946 1.578 1.622) 2.984 5.999 ( -2.247 4.169 0.995) 4.839 8.902 ( -28.764 16.766 -33.769) 47.422 ======================= Grid point 344 (97/145) ======================= q-point: (-0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( 4.723 -0.556 2.964) 5.604 2.760 ( 5.876 -4.134 8.338) 11.007 3.531 ( -3.651 1.269 -6.064) 7.191 5.957 ( -0.424 -0.833 1.533) 1.795 6.057 ( -1.495 0.736 -0.050) 1.667 9.016 ( -27.868 11.396 -31.216) 43.370 ======================= Grid point 345 (98/145) ======================= q-point: (-0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 7.014 -2.307 1.411) 7.517 2.693 ( 7.675 -7.290 5.255) 11.818 3.494 ( -0.737 -0.643 -5.490) 5.576 5.950 ( 1.267 -2.779 1.876) 3.584 6.040 ( 1.074 -3.599 -0.751) 3.830 9.095 ( -25.138 5.402 -24.280) 35.364 ======================= Grid point 346 (99/145) ======================= q-point: (-0.25 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 8.869 -3.580 0.325) 9.569 2.542 ( 8.825 -9.754 2.382) 13.368 3.405 ( 3.472 -3.155 -3.444) 5.819 5.911 ( 2.392 -4.135 1.618) 5.044 5.931 ( 4.760 -7.102 -0.865) 8.593 9.176 ( -21.819 -0.288 -13.022) 25.411 ======================= Grid point 347 (100/145) ======================= q-point: (-0.19 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 10.201 -4.612 -0.000) 11.195 2.323 ( 10.224 -11.242 0.000) 15.196 3.263 ( 8.132 -6.066 -0.000) 10.145 5.747 ( 8.170 -9.186 0.000) 12.294 5.850 ( 2.726 -3.862 0.000) 4.727 9.305 ( -18.854 -4.804 0.000) 19.456 ======================= Grid point 356 (101/145) ======================= q-point: ( 0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 0.000 6.570 8.419) 10.679 2.084 ( 0.000 5.950 9.402) 11.126 3.342 ( 0.000 -0.235 9.812) 9.815 5.671 ( 0.000 -0.842 2.774) 2.899 5.728 ( 0.000 2.399 1.136) 2.654 7.815 ( -0.000 20.128 -34.820) 40.219 ======================= Grid point 357 (102/145) ======================= q-point: ( 0.44 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 2.597 6.508 7.053) 9.942 2.334 ( -7.226 7.958 8.374) 13.626 3.414 ( -0.033 -0.757 3.758) 3.834 5.726 ( -0.907 2.918 3.677) 4.781 5.769 ( 0.382 3.365 0.977) 3.525 7.743 ( -11.940 23.473 -34.342) 43.277 ======================= Grid point 358 (103/145) ======================= q-point: ( 0.50 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 1.733 5.648 5.504) 8.074 2.606 ( -7.169 6.665 8.638) 13.055 3.421 ( -0.650 -0.290 -1.809) 1.944 5.823 ( -0.786 3.364 2.243) 4.120 5.835 ( -1.572 4.997 3.180) 6.128 7.813 ( -20.925 23.496 -34.234) 46.496 ======================= Grid point 359 (104/145) ======================= q-point: ( 0.56 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 2.032 3.868 4.052) 5.959 2.832 ( -3.585 2.941 9.217) 10.317 3.393 ( -2.573 0.899 -6.121) 6.701 5.901 ( -2.584 2.882 1.812) 4.274 5.947 ( -1.064 3.728 3.829) 5.449 7.964 ( -26.484 21.704 -32.567) 47.255 ======================= Grid point 360 (105/145) ======================= q-point: (-0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 3.629 1.597 2.566) 4.723 2.945 ( 2.248 -2.751 8.016) 8.768 3.377 ( -5.133 2.679 -7.256) 9.283 5.982 ( -2.681 0.849 2.462) 3.738 6.024 ( -0.567 1.551 2.270) 2.807 8.173 ( -28.883 18.227 -26.400) 43.167 ======================= Grid point 362 (106/145) ======================= q-point: (-0.31 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( 5.848 -0.606 1.116) 5.984 2.906 ( 5.563 -7.095 3.710) 9.750 3.401 ( -4.105 2.433 -3.917) 6.173 6.020 ( 0.461 -2.353 2.787) 3.676 6.052 ( -1.381 -0.308 -0.342) 1.456 8.446 ( -28.420 12.911 -14.682) 34.496 ======================= Grid point 363 (107/145) ======================= q-point: (-0.25 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 7.756 -2.368 -0.000) 8.110 2.758 ( 7.010 -9.070 0.000) 11.464 3.420 ( -0.415 -0.069 0.000) 0.420 5.987 ( 1.808 -3.303 0.000) 3.765 6.029 ( 1.050 -4.200 0.000) 4.329 8.787 ( -25.735 6.343 0.000) 26.506 ======================= Grid point 374 (108/145) ======================= q-point: ( 0.44 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( 0.000 6.297 5.110) 8.110 2.262 ( 0.000 7.463 6.075) 9.623 3.462 ( -0.000 -2.057 0.696) 2.172 5.731 ( 0.000 1.977 2.834) 3.456 5.744 ( 0.000 2.512 0.338) 2.534 7.046 ( -0.000 18.384 -30.484) 35.599 ======================= Grid point 375 (109/145) ======================= q-point: ( 0.50 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 2.748 6.937 3.945) 8.440 2.492 ( -8.589 9.294 5.244) 13.698 3.415 ( 0.793 -2.414 -3.017) 3.944 5.781 ( -0.145 3.581 0.256) 3.593 5.830 ( -1.552 4.217 5.935) 7.444 6.992 ( -10.621 20.769 -29.558) 37.654 ======================= Grid point 376 (110/145) ======================= q-point: ( 0.56 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 2.000 6.035 2.723) 6.917 2.768 ( -9.810 8.572 5.220) 14.035 3.329 ( 0.901 -2.440 -4.989) 5.626 5.839 ( -1.630 4.167 0.193) 4.479 5.978 ( -1.254 2.602 8.385) 8.868 7.085 ( -19.530 22.555 -27.084) 40.295 ======================= Grid point 377 (111/145) ======================= q-point: ( 0.62 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 2.483 4.164 1.404) 5.047 3.018 ( -6.867 4.944 6.761) 10.831 3.229 ( -0.376 -1.733 -6.976) 7.198 5.917 ( -3.154 4.031 0.150) 5.120 6.079 ( 0.227 -0.727 5.411) 5.464 7.359 ( -26.298 22.891 -16.399) 38.530 ======================= Grid point 378 (112/145) ======================= q-point: (-0.31 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( 4.085 1.753 -0.000) 4.446 3.066 ( 4.203 -6.473 0.000) 7.718 3.258 ( -7.728 5.730 0.000) 9.620 5.999 ( -3.526 2.627 0.000) 4.397 6.082 ( 0.943 -2.216 0.000) 2.408 7.834 ( -29.130 19.280 0.000) 34.933 ======================= Grid point 391 (113/145) ======================= q-point: ( 0.50 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( 0.000 6.184 2.343) 6.613 2.366 ( 0.000 8.851 2.949) 9.329 3.407 ( -0.000 -2.209 -4.111) 4.667 5.747 ( 0.000 2.574 -0.002) 2.574 5.820 ( 0.000 7.069 5.168) 8.757 6.451 ( -0.000 11.393 -20.349) 23.322 ======================= Grid point 392 (114/145) ======================= q-point: ( 0.56 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( 2.555 7.137 1.253) 7.684 2.575 ( -9.251 10.606 1.822) 14.191 3.330 ( 0.935 -2.856 -2.840) 4.134 5.783 ( -0.285 3.609 0.001) 3.620 6.029 ( -2.852 5.913 11.590) 13.320 6.411 ( -8.433 16.541 -20.226) 27.456 ======================= Grid point 393 (115/145) ======================= q-point: (-0.38 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 2.029 6.217 -0.000) 6.540 2.833 ( -11.435 10.280 0.000) 15.376 3.257 ( 1.914 -3.999 0.000) 4.433 5.840 ( -1.729 4.226 -0.000) 4.566 6.137 ( 0.419 -1.257 0.000) 1.325 6.702 ( -20.469 24.869 -0.000) 32.210 ======================= Grid point 410 (116/145) ======================= q-point: (-0.44 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( 0.000 6.155 0.000) 6.155 2.400 ( 0.000 9.419 0.000) 9.419 3.346 ( -0.000 -1.876 0.000) 1.876 5.747 ( 0.000 2.594 0.000) 2.594 5.932 ( 0.000 17.635 0.000) 17.635 6.163 ( -0.000 -0.551 0.000) 0.551 ======================= Grid point 608 (117/145) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 0.000 4.723 12.493) 13.356 2.062 ( 0.000 10.910 11.113) 15.573 3.120 ( 0.000 5.810 13.312) 14.525 5.580 ( 0.000 3.933 7.602) 8.559 5.760 ( 0.000 3.658 2.400) 4.375 9.038 ( -0.000 17.093 -26.700) 31.702 ======================= Grid point 609 (118/145) ======================= q-point: ( 0.44 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 0.630 3.817 10.806) 11.478 2.310 ( -0.575 9.853 9.978) 14.035 3.315 ( -2.788 4.172 7.449) 8.982 5.739 ( -1.057 7.578 6.115) 9.795 5.822 ( 1.343 4.119 2.280) 4.896 8.984 ( -12.028 15.499 -27.648) 33.901 ======================= Grid point 610 (119/145) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 1.376 2.926 8.775) 9.352 2.522 ( 1.112 7.131 9.753) 12.133 3.451 ( -4.573 2.759 1.858) 5.655 5.867 ( 0.822 4.544 1.882) 4.987 5.911 ( -1.491 6.578 3.273) 7.497 9.017 ( -22.489 11.707 -29.254) 38.712 ======================= Grid point 611 (120/145) ======================= q-point: ( 0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 2.607 1.628 6.613) 7.292 2.666 ( 4.163 3.736 9.193) 10.762 3.529 ( -5.428 1.382 -2.541) 6.151 5.918 ( -0.227 2.508 0.717) 2.618 6.017 ( -1.337 4.083 0.772) 4.365 9.076 ( -29.071 6.287 -31.036) 42.987 ======================= Grid point 612 (121/145) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 4.446 0.000 4.446) 6.288 2.718 ( 7.296 -0.000 7.296) 10.318 3.553 ( -4.982 0.000 -4.982) 7.046 5.940 ( -0.322 0.000 -0.322) 0.455 6.052 ( -0.692 0.000 -0.692) 0.978 9.103 ( -31.539 0.000 -31.539) 44.603 ======================= Grid point 626 (122/145) ======================= q-point: ( 0.44 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 0.000 4.602 10.639) 11.591 2.282 ( 0.000 10.188 7.942) 12.918 3.352 ( 0.000 1.287 6.524) 6.650 5.720 ( 0.000 5.269 4.642) 7.022 5.804 ( 0.000 3.925 1.325) 4.143 8.334 ( -0.000 22.023 -33.304) 39.928 ======================= Grid point 627 (123/145) ======================= q-point: ( 0.50 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( 3.336 4.562 8.479) 10.190 2.517 ( -4.350 8.294 7.972) 12.299 3.414 ( -1.362 0.616 0.969) 1.782 5.839 ( 0.079 5.905 3.040) 6.642 5.863 ( -0.064 4.801 1.409) 5.003 8.260 ( -12.663 19.043 -33.853) 40.853 ======================= Grid point 628 (124/145) ======================= q-point: ( 0.56 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( 3.771 3.538 6.417) 8.241 2.733 ( -2.479 4.933 8.424) 10.072 3.426 ( -3.174 0.404 -4.026) 5.142 5.902 ( 0.621 3.217 1.528) 3.615 5.959 ( -1.310 4.923 1.387) 5.280 8.271 ( -22.862 14.310 -33.701) 43.165 ======================= Grid point 629 (125/145) ======================= q-point: ( 0.62 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 4.746 1.812 4.657) 6.892 2.861 ( 2.195 0.192 7.420) 7.740 3.417 ( -5.513 0.745 -6.713) 8.718 5.943 ( -0.091 0.886 1.921) 2.118 6.023 ( -1.226 1.990 0.131) 2.341 8.330 ( -29.072 8.591 -31.259) 43.545 ======================= Grid point 630 (126/145) ======================= q-point: (-0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( 6.591 0.069 3.094) 7.282 2.849 ( 5.716 -5.001 3.740) 8.466 3.422 ( -5.419 0.991 -5.374) 7.696 5.963 ( 0.163 -1.933 2.379) 3.069 6.035 ( -0.798 -1.344 -0.702) 1.714 8.418 ( -31.587 2.193 -24.744) 40.184 ======================= Grid point 631 (127/145) ======================= q-point: (-0.25 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 8.788 -1.224 1.554) 9.008 2.719 ( 6.525 -8.781 0.703) 10.962 3.426 ( -1.778 -0.043 -2.645) 3.187 5.948 ( 0.979 -3.812 1.928) 4.383 5.990 ( 0.811 -4.874 -0.935) 5.028 8.545 ( -31.471 -4.521 -13.641) 34.596 ======================= Grid point 632 (128/145) ======================= q-point: (-0.19 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 10.407 -2.283 -0.000) 10.655 2.528 ( 7.437 -10.617 0.000) 12.963 3.394 ( 2.905 -1.891 -0.000) 3.467 5.883 ( 3.624 -7.716 0.000) 8.525 5.900 ( 1.567 -4.154 0.000) 4.439 8.732 ( -29.877 -10.774 0.000) 31.761 ======================= Grid point 643 (129/145) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 0.000 9.813 4.888) 10.963 2.432 ( 0.000 6.007 7.932) 9.950 3.417 ( -0.000 -1.544 -0.826) 1.751 5.816 ( 0.000 5.078 4.399) 6.718 5.823 ( 0.000 4.110 0.456) 4.135 7.547 ( -0.000 22.469 -33.534) 40.365 ======================= Grid point 644 (130/145) ======================= q-point: ( 0.56 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 5.789 6.721 4.885) 10.126 2.682 ( -8.253 7.123 6.276) 12.580 3.365 ( -0.263 -1.883 -4.727) 5.095 5.876 ( 0.054 4.295 0.434) 4.317 5.929 ( -0.464 3.997 4.883) 6.327 7.484 ( -12.230 19.490 -31.622) 39.108 ======================= Grid point 645 (131/145) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( 5.435 4.945 3.499) 8.138 2.910 ( -5.795 3.633 6.957) 9.756 3.282 ( -2.198 -1.460 -7.736) 8.174 5.933 ( -0.837 3.519 0.663) 3.677 6.017 ( -0.231 0.822 4.323) 4.407 7.552 ( -22.160 15.668 -26.060) 37.626 ======================= Grid point 646 (132/145) ======================= q-point: (-0.31 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( 6.320 2.933 1.954) 7.236 3.000 ( 2.205 -5.206 4.235) 7.064 3.259 ( -7.669 3.137 -5.504) 9.947 5.987 ( -1.683 1.538 0.798) 2.415 6.047 ( 0.240 -1.997 1.988) 2.828 7.760 ( -28.628 10.340 -14.802) 33.847 ======================= Grid point 647 (133/145) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 7.879 0.885 -0.000) 7.928 2.889 ( 4.395 -8.777 0.000) 9.816 3.352 ( -5.605 2.618 0.000) 6.186 6.015 ( -1.379 -1.386 0.000) 1.955 6.016 ( 0.774 -3.500 0.000) 3.585 8.104 ( -31.531 3.260 0.000) 31.700 ======================= Grid point 660 (134/145) ======================= q-point: ( 0.56 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 0.000 9.647 2.261) 9.909 2.577 ( -0.000 8.057 4.494) 9.226 3.343 ( -0.000 -3.177 -4.414) 5.439 5.828 ( 0.000 4.214 0.053) 4.214 5.957 ( -0.000 4.111 8.296) 9.259 6.842 ( -0.000 20.443 -26.292) 33.304 ======================= Grid point 661 (135/145) ======================= q-point: ( 0.62 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 6.169 8.094 1.557) 10.295 2.796 ( -10.156 8.105 3.088) 13.356 3.245 ( 0.684 -4.440 -3.988) 6.008 5.880 ( -0.244 4.482 0.035) 4.488 6.078 ( -0.192 -0.113 6.570) 6.574 6.889 ( -11.858 20.708 -16.992) 29.294 ======================= Grid point 662 (136/145) ======================= q-point: (-0.31 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( 5.990 5.818 -0.000) 8.351 3.035 ( -11.019 7.162 0.000) 13.142 3.137 ( 1.973 -6.356 0.000) 6.655 5.938 ( -1.209 3.835 -0.000) 4.021 6.096 ( 0.310 -2.359 0.000) 2.379 7.212 ( -22.071 17.225 0.000) 27.997 ======================= Grid point 679 (137/145) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( 0.000 9.602 0.000) 9.602 2.631 ( 0.000 9.315 0.000) 9.315 3.278 ( -0.000 -3.978 0.000) 3.978 5.829 ( 0.000 4.247 0.000) 4.247 6.142 ( -0.000 -1.314 0.000) 1.314 6.443 ( 0.000 24.096 -0.000) 24.096 ======================= Grid point 913 (138/145) ======================= q-point: ( 0.56 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( 0.000 1.652 9.113) 9.261 2.667 ( -0.000 10.261 4.632) 11.258 3.390 ( -0.000 -1.029 -3.212) 3.373 5.924 ( -0.000 4.358 0.610) 4.400 5.939 ( 0.000 4.858 2.062) 5.278 7.981 ( -0.000 13.258 -33.449) 35.981 ======================= Grid point 914 (139/145) ======================= q-point: ( 0.62 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 3.989 0.955 7.189) 8.277 2.847 ( -2.561 7.307 4.615) 9.014 3.321 ( -2.101 -2.127 -7.044) 7.652 5.967 ( 1.586 3.161 0.881) 3.645 6.001 ( -0.741 2.076 0.779) 2.337 7.802 ( -13.501 6.651 -30.646) 34.142 ======================= Grid point 915 (140/145) ======================= q-point: (-0.31 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.624 ( 5.486 0.000 5.486) 7.758 2.947 ( 2.445 0.000 2.445) 3.458 3.265 ( -7.073 -0.000 -7.073) 10.003 5.981 ( 1.608 0.000 1.608) 2.274 6.021 ( -0.271 -0.000 -0.271) 0.384 7.742 ( -24.206 0.000 -24.206) 34.232 ======================= Grid point 931 (141/145) ======================= q-point: ( 0.62 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( 0.000 2.742 6.786) 7.319 2.745 ( -0.000 10.088 2.160) 10.317 3.264 ( -0.000 -3.633 -6.744) 7.660 5.931 ( 0.000 4.478 0.127) 4.480 6.014 ( -0.000 0.969 4.690) 4.789 7.272 ( -0.000 14.402 -25.669) 29.433 ======================= Grid point 932 (142/145) ======================= q-point: ( 0.69 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.733 ( 7.613 3.939 3.556) 9.280 2.947 ( -7.354 4.877 4.472) 9.893 3.134 ( -1.442 -4.532 -7.836) 9.166 5.979 ( 0.567 3.792 0.124) 3.836 6.050 ( 0.037 -2.202 2.620) 3.423 7.245 ( -13.135 8.491 -14.600) 21.396 ======================= Grid point 933 (143/145) ======================= q-point: (-0.25 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( 7.891 2.538 -0.000) 8.289 2.963 ( 2.059 -8.623 0.000) 8.865 3.170 ( -9.577 4.718 0.000) 10.676 6.004 ( 0.868 1.741 -0.000) 1.946 6.027 ( 0.212 -3.629 0.000) 3.636 7.434 ( -23.843 1.251 0.000) 23.875 ======================= Grid point 948 (144/145) ======================= q-point: (-0.31 -0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( 0.000 10.039 0.000) 10.039 2.800 ( 0.000 5.015 0.000) 5.015 3.160 ( -0.000 -6.320 0.000) 6.320 5.933 ( 0.000 4.518 0.000) 4.518 6.099 ( -0.000 -2.414 0.000) 2.414 6.934 ( 0.000 16.292 0.000) 16.292 ======================= Grid point 1216 (145/145) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.56e-04 Number of triplets: 299 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.858 ( 0.000 -0.000 0.000) 0.000 2.987 ( -0.000 -8.576 0.000) 8.576 2.987 ( 0.000 8.576 0.000) 8.576 6.029 ( -0.000 -3.675 0.000) 3.675 6.029 ( 0.000 3.675 0.000) 3.675 7.130 ( 0.000 -0.000 -0.000) 0.000 =================== 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 10.0 694.825 694.825 694.825 -0.000 -0.000 0.000 3/24576 20.0 160.618 160.618 160.618 0.000 0.000 0.000 3/24576 30.0 67.538 67.538 67.538 0.000 0.000 0.000 3/24576 40.0 43.292 43.292 43.292 0.000 0.000 0.000 3/24576 50.0 30.705 30.705 30.705 0.000 0.000 0.000 3/24576 60.0 22.862 22.862 22.862 0.000 0.000 0.000 3/24576 70.0 17.779 17.779 17.779 0.000 0.000 0.000 3/24576 80.0 14.370 14.370 14.370 0.000 0.000 0.000 3/24576 90.0 11.995 11.995 11.995 0.000 0.000 0.000 3/24576 100.0 10.274 10.274 10.274 0.000 0.000 0.000 3/24576 110.0 8.983 8.983 8.983 0.000 0.000 0.000 3/24576 120.0 7.985 7.985 7.985 0.000 0.000 0.000 3/24576 130.0 7.192 7.192 7.192 0.000 0.000 0.000 3/24576 140.0 6.548 6.548 6.548 0.000 0.000 0.000 3/24576 150.0 6.014 6.014 6.014 0.000 0.000 0.000 3/24576 160.0 5.565 5.565 5.565 0.000 0.000 0.000 3/24576 170.0 5.181 5.181 5.181 0.000 0.000 0.000 3/24576 180.0 4.850 4.850 4.850 0.000 0.000 0.000 3/24576 190.0 4.560 4.560 4.560 0.000 0.000 0.000 3/24576 200.0 4.305 4.305 4.305 0.000 0.000 0.000 3/24576 210.0 4.078 4.078 4.078 0.000 0.000 0.000 3/24576 220.0 3.874 3.874 3.874 0.000 0.000 0.000 3/24576 230.0 3.691 3.691 3.691 0.000 0.000 0.000 3/24576 240.0 3.525 3.525 3.525 0.000 0.000 0.000 3/24576 250.0 3.374 3.374 3.374 0.000 0.000 0.000 3/24576 260.0 3.236 3.236 3.236 0.000 0.000 0.000 3/24576 270.0 3.109 3.109 3.109 0.000 0.000 0.000 3/24576 280.0 2.992 2.992 2.992 0.000 0.000 0.000 3/24576 290.0 2.883 2.883 2.883 0.000 0.000 0.000 3/24576 300.0 2.783 2.783 2.783 0.000 0.000 0.000 3/24576 310.0 2.689 2.689 2.689 0.000 0.000 0.000 3/24576 320.0 2.602 2.602 2.602 0.000 0.000 0.000 3/24576 330.0 2.520 2.520 2.520 0.000 0.000 0.000 3/24576 340.0 2.443 2.443 2.443 0.000 0.000 0.000 3/24576 350.0 2.371 2.371 2.371 0.000 0.000 0.000 3/24576 360.0 2.304 2.304 2.304 0.000 0.000 0.000 3/24576 370.0 2.240 2.240 2.240 0.000 0.000 0.000 3/24576 380.0 2.179 2.179 2.179 0.000 0.000 0.000 3/24576 390.0 2.122 2.122 2.122 0.000 0.000 0.000 3/24576 400.0 2.068 2.068 2.068 0.000 0.000 0.000 3/24576 410.0 2.016 2.016 2.016 0.000 0.000 0.000 3/24576 420.0 1.967 1.967 1.967 0.000 0.000 0.000 3/24576 430.0 1.921 1.921 1.921 0.000 0.000 0.000 3/24576 440.0 1.876 1.876 1.876 0.000 0.000 0.000 3/24576 450.0 1.834 1.834 1.834 0.000 0.000 0.000 3/24576 460.0 1.794 1.794 1.794 0.000 0.000 0.000 3/24576 470.0 1.755 1.755 1.755 0.000 0.000 0.000 3/24576 480.0 1.718 1.718 1.718 0.000 0.000 0.000 3/24576 490.0 1.682 1.682 1.682 0.000 0.000 0.000 3/24576 500.0 1.648 1.648 1.648 0.000 0.000 0.000 3/24576 510.0 1.616 1.616 1.616 0.000 0.000 0.000 3/24576 520.0 1.584 1.584 1.584 0.000 0.000 0.000 3/24576 530.0 1.554 1.554 1.554 0.000 0.000 0.000 3/24576 540.0 1.525 1.525 1.525 0.000 0.000 0.000 3/24576 550.0 1.497 1.497 1.497 0.000 0.000 0.000 3/24576 560.0 1.470 1.470 1.470 0.000 0.000 0.000 3/24576 570.0 1.444 1.444 1.444 0.000 0.000 0.000 3/24576 580.0 1.419 1.419 1.419 0.000 0.000 0.000 3/24576 590.0 1.395 1.395 1.395 0.000 0.000 0.000 3/24576 600.0 1.371 1.371 1.371 0.000 0.000 0.000 3/24576 610.0 1.349 1.349 1.349 0.000 0.000 0.000 3/24576 620.0 1.327 1.327 1.327 0.000 0.000 0.000 3/24576 630.0 1.306 1.306 1.306 0.000 0.000 0.000 3/24576 640.0 1.285 1.285 1.285 0.000 0.000 0.000 3/24576 650.0 1.265 1.265 1.265 0.000 0.000 0.000 3/24576 660.0 1.246 1.246 1.246 0.000 0.000 0.000 3/24576 670.0 1.227 1.227 1.227 0.000 0.000 0.000 3/24576 680.0 1.209 1.209 1.209 0.000 0.000 0.000 3/24576 690.0 1.192 1.192 1.192 0.000 0.000 0.000 3/24576 700.0 1.175 1.175 1.175 0.000 0.000 0.000 3/24576 710.0 1.158 1.158 1.158 0.000 0.000 0.000 3/24576 720.0 1.142 1.142 1.142 0.000 0.000 0.000 3/24576 730.0 1.126 1.126 1.126 0.000 0.000 0.000 3/24576 740.0 1.111 1.111 1.111 0.000 0.000 0.000 3/24576 750.0 1.096 1.096 1.096 0.000 0.000 0.000 3/24576 760.0 1.082 1.082 1.082 0.000 0.000 0.000 3/24576 770.0 1.067 1.067 1.067 0.000 0.000 0.000 3/24576 780.0 1.054 1.054 1.054 0.000 0.000 0.000 3/24576 790.0 1.040 1.040 1.040 0.000 0.000 0.000 3/24576 800.0 1.027 1.027 1.027 0.000 0.000 0.000 3/24576 810.0 1.015 1.015 1.015 0.000 0.000 0.000 3/24576 820.0 1.002 1.002 1.002 0.000 0.000 0.000 3/24576 830.0 0.990 0.990 0.990 0.000 0.000 0.000 3/24576 840.0 0.978 0.978 0.978 0.000 0.000 0.000 3/24576 850.0 0.967 0.967 0.967 0.000 0.000 0.000 3/24576 860.0 0.956 0.956 0.956 0.000 0.000 0.000 3/24576 870.0 0.945 0.945 0.945 0.000 0.000 0.000 3/24576 880.0 0.934 0.934 0.934 0.000 0.000 0.000 3/24576 890.0 0.923 0.923 0.923 0.000 0.000 0.000 3/24576 900.0 0.913 0.913 0.913 0.000 0.000 0.000 3/24576 910.0 0.903 0.903 0.903 0.000 0.000 0.000 3/24576 920.0 0.893 0.893 0.893 0.000 0.000 0.000 3/24576 930.0 0.884 0.884 0.884 0.000 0.000 0.000 3/24576 940.0 0.874 0.874 0.874 0.000 0.000 0.000 3/24576 950.0 0.865 0.865 0.865 0.000 0.000 0.000 3/24576 960.0 0.856 0.856 0.856 0.000 0.000 0.000 3/24576 970.0 0.847 0.847 0.847 0.000 0.000 0.000 3/24576 980.0 0.838 0.838 0.838 0.000 0.000 0.000 3/24576 990.0 0.830 0.830 0.830 0.000 0.000 0.000 3/24576 1000.0 0.822 0.822 0.822 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 05:22:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|