----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:35:48]------------------------- 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 2.314051840000000 2.314051840000000 b 2.314051840000000 0.000000000000000 2.314051840000000 c 2.314051840000000 2.314051840000000 0.000000000000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 *2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.628103680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.628103680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.628103680000000 Atomic positions (fractional): *1 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 3 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 4 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 *5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 6 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 2 7 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 2 8 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.256207359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.256207359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.256207359999999 Atomic positions (fractional): *1 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 1 6 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 1 7 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 1 9 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 1 10 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 1 11 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 1 12 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 1 13 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 1 14 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 1 15 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 1 16 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 1 17 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 1 18 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 1 19 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 1 20 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 1 21 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 22 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 1 23 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 1 24 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 1 25 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 1 26 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 1 27 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 1 28 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 1 29 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 1 *33 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 34 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 2 35 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 2 36 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 37 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 38 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 2 39 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 2 40 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 2 41 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 2 42 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 2 43 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 2 44 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 2 45 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 2 46 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 2 47 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 2 48 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 2 49 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 2 50 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 2 51 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 2 52 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 2 53 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 2 54 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 2 55 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 2 56 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 2 57 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 2 58 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 2 59 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 2 60 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 2 61 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 2 62 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 2 63 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 2 64 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8825006 0.0000000 0.0000000 0.0000000 1.8825006 0.0000000 0.0000000 0.0000000 1.8825006 -------------------------- Born effective charges -------------------------- 1 F -1.0073682 0.0000000 0.0000000 0.0000000 -1.0073682 0.0000000 0.0000000 0.0000000 -1.0073682 2 Na 1.0073682 0.0000000 0.0000000 0.0000000 1.0073682 0.0000000 0.0000000 0.0000000 1.0073682 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:35:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:35:51]------------------------- 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 2.314051840000000 2.314051840000000 b 2.314051840000000 0.000000000000000 2.314051840000000 c 2.314051840000000 2.314051840000000 0.000000000000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.256207359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.256207359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.256207359999999 Atomic positions (fractional): 1 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 1 6 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 1 7 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 1 9 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 1 10 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 1 11 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 1 12 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 1 13 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 1 14 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 1 15 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 1 16 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 1 17 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 1 18 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 1 19 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 1 20 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 1 21 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 22 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 1 23 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 1 24 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 1 25 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 1 26 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 1 27 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 1 28 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 1 29 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 1 33 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 33 34 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 33 35 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 33 36 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 33 37 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 33 38 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 33 39 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 33 40 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 33 41 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 33 42 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 33 43 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 33 44 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 33 45 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 33 46 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 33 47 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 33 48 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 33 49 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 33 50 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 33 51 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 33 52 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 33 53 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 33 54 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 33 55 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 33 56 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 33 57 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 33 58 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 33 59 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 33 60 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 33 61 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 33 62 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 33 63 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 33 64 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8825006 0.0000000 0.0000000 0.0000000 1.8825006 0.0000000 0.0000000 0.0000000 1.8825006 -------------------------- Born effective charges -------------------------- 1 F -1.0073682 0.0000000 0.0000000 0.0000000 -1.0073682 0.0000000 0.0000000 0.0000000 -1.0073682 2 Na 1.0073682 0.0000000 0.0000000 0.0000000 1.0073682 0.0000000 0.0000000 0.0000000 1.0073682 ---------------------------------------------------------------------------- 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: -0.00000007 (xxx) -0.00000007 (xxx) -0.00000007 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:35:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:35:53]------------------------- 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 2.314051840000000 2.314051840000000 b 2.314051840000000 0.000000000000000 2.314051840000000 c 2.314051840000000 2.314051840000000 0.000000000000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.256207359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.256207359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.256207359999999 Atomic positions (fractional): 1 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 1 6 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 1 7 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 1 9 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 1 10 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 1 11 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 1 12 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 1 13 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 1 14 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 1 15 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 1 16 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 1 17 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 1 18 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 1 19 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 1 20 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 1 21 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 22 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 1 23 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 1 24 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 1 25 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 1 26 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 1 27 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 1 28 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 1 29 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 1 33 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 33 34 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 33 35 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 33 36 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 33 37 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 33 38 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 33 39 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 33 40 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 33 41 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 33 42 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 33 43 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 33 44 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 33 45 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 33 46 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 33 47 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 33 48 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 33 49 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 33 50 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 33 51 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 33 52 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 33 53 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 33 54 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 33 55 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 33 56 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 33 57 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 33 58 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 33 59 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 33 60 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 33 61 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 33 62 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 33 63 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 33 64 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.8825006 0.0000000 0.0000000 0.0000000 1.8825006 0.0000000 0.0000000 0.0000000 1.8825006 -------------------------- Born effective charges -------------------------- 1 F -1.0073682 0.0000000 0.0000000 0.0000000 -1.0073682 0.0000000 0.0000000 0.0000000 -1.0073682 2 Na 1.0073682 0.0000000 0.0000000 0.0000000 1.0073682 0.0000000 0.0000000 0.0000000 1.0073682 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (xxx) -0.00000007 (xxx) -0.00000007 (xxx) 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 ... [ 19 19 19 ] 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: 1.42, Number of G-points: 307, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/220) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 220 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 7.353 ( 0.000 0.000 0.000) 0.000 7.353 ( 0.000 0.000 0.000) 0.000 7.353 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/220) ======================= q-point: ( 0.05 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -20.513 20.513 20.513) 35.530 0.703 ( -20.513 20.513 20.513) 35.530 1.090 ( -31.867 31.867 31.867) 55.196 7.332 ( 1.174 -1.174 -1.174) 2.033 7.332 ( 1.174 -1.174 -1.174) 2.033 12.071 ( 2.024 -2.024 -2.024) 3.506 ======================= Grid point 2 (3/220) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -20.086 20.086 20.086) 34.789 1.396 ( -20.086 20.086 20.086) 34.789 2.171 ( -31.460 31.460 31.460) 54.490 7.273 ( 2.258 -2.258 -2.258) 3.911 7.273 ( 2.258 -2.258 -2.258) 3.911 11.968 ( 4.004 -4.004 -4.004) 6.934 ======================= Grid point 3 (4/220) ======================= q-point: ( 0.16 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( -19.402 19.402 19.402) 33.606 2.071 ( -19.402 19.402 19.402) 33.606 3.234 ( -30.771 30.771 30.771) 53.298 7.180 ( 3.221 -3.221 -3.221) 5.579 7.180 ( 3.221 -3.221 -3.221) 5.579 11.798 ( 5.926 -5.926 -5.926) 10.264 ======================= Grid point 4 (5/220) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.718 ( -18.498 18.498 18.498) 32.039 2.718 ( -18.498 18.498 18.498) 32.039 4.268 ( -29.793 29.793 29.793) 51.603 7.055 ( 4.108 -4.108 -4.108) 7.115 7.055 ( 4.108 -4.108 -4.108) 7.115 11.564 ( 7.825 -7.825 -7.825) 13.553 ======================= Grid point 5 (6/220) ======================= q-point: ( 0.26 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.331 ( -17.401 17.401 17.401) 30.140 3.331 ( -17.401 17.401 17.401) 30.140 5.263 ( -28.518 28.518 28.518) 49.394 6.899 ( 5.012 -5.012 -5.012) 8.681 6.899 ( 5.012 -5.012 -5.012) 8.681 11.264 ( 9.763 -9.763 -9.763) 16.909 ======================= Grid point 6 (7/220) ======================= q-point: ( 0.32 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.903 ( -16.111 16.111 16.111) 27.905 3.903 ( -16.111 16.111 16.111) 27.905 6.210 ( -26.949 26.949 26.949) 46.678 6.712 ( 6.004 -6.004 -6.004) 10.399 6.712 ( 6.004 -6.004 -6.004) 10.399 10.896 ( 11.796 -11.796 -11.796) 20.431 ======================= Grid point 7 (8/220) ======================= q-point: ( 0.37 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.427 ( -14.540 14.540 14.540) 25.185 4.427 ( -14.540 14.540 14.540) 25.185 6.489 ( 7.028 -7.028 -7.028) 12.173 6.489 ( 7.028 -7.028 -7.028) 12.173 7.099 ( -25.107 25.107 25.107) 43.486 10.458 ( 13.945 -13.945 -13.945) 24.153 ======================= Grid point 8 (9/220) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.888 ( -12.262 12.262 12.262) 21.238 4.888 ( -12.262 12.262 12.262) 21.238 6.236 ( 7.625 -7.625 -7.625) 13.207 6.236 ( 7.625 -7.625 -7.625) 13.207 7.920 ( -23.007 23.007 23.007) 39.850 9.944 ( 16.165 -16.165 -16.165) 27.999 ======================= Grid point 9 (10/220) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 670 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.229 ( -6.594 6.594 6.594) 11.421 5.229 ( -6.594 6.594 6.594) 11.421 6.001 ( 5.026 -5.026 -5.026) 8.705 6.001 ( 5.026 -5.026 -5.026) 8.705 8.663 ( -20.239 20.239 20.239) 35.055 9.358 ( 17.933 -17.933 -17.933) 31.061 ======================= Grid point 20 (11/220) ======================= q-point: ( 0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 0.000 -0.000 30.293) 30.293 0.696 ( 0.000 -0.000 30.293) 30.293 1.385 ( 0.000 -0.000 60.259) 60.259 7.364 ( 0.000 -0.000 1.039) 1.039 7.364 ( 0.000 -0.000 1.039) 1.039 12.012 ( -0.000 0.000 -8.161) 8.161 ======================= Grid point 21 (12/220) ======================= q-point: ( 0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -13.265 13.265 25.465) 31.629 1.269 ( -17.269 17.269 25.596) 35.378 2.191 ( -11.493 11.493 54.883) 57.239 7.314 ( 4.508 -4.508 0.824) 6.428 7.356 ( 2.013 -2.013 1.530) 3.232 11.912 ( -0.602 0.602 -11.570) 11.601 ======================= Grid point 22 (13/220) ======================= q-point: ( 0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( -16.937 16.937 21.040) 31.881 1.968 ( -18.392 18.392 24.707) 35.874 3.113 ( -17.925 17.925 47.345) 53.705 7.199 ( 5.354 -5.354 -1.047) 7.644 7.309 ( 3.907 -3.907 1.984) 5.871 11.765 ( 0.964 -0.964 -13.620) 13.688 ======================= Grid point 23 (14/220) ======================= q-point: ( 0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( -18.035 18.035 17.804) 31.104 2.654 ( -16.694 16.694 25.614) 34.835 4.067 ( -21.743 21.743 40.538) 50.881 7.052 ( 5.426 -5.426 -3.207) 8.316 7.224 ( 5.656 -5.656 2.322) 8.329 11.557 ( 2.980 -2.980 -15.153) 15.728 ======================= Grid point 24 (15/220) ======================= q-point: ( 0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.034 ( -18.158 18.158 15.080) 29.780 3.306 ( -14.504 14.504 26.490) 33.503 5.015 ( -23.842 23.842 34.738) 48.410 6.880 ( 5.465 -5.465 -5.124) 9.273 7.104 ( 7.304 -7.304 2.426) 10.611 11.285 ( 5.127 -5.127 -16.550) 18.068 ======================= Grid point 25 (16/220) ======================= q-point: ( 0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.600 ( -17.772 17.772 12.587) 28.109 3.914 ( -12.251 12.251 26.812) 31.923 5.935 ( -24.717 24.717 29.599) 45.803 6.687 ( 5.706 -5.706 -6.556) 10.396 6.946 ( 8.917 -8.917 2.189) 12.799 10.946 ( 7.393 -7.393 -17.948) 20.771 ======================= Grid point 26 (17/220) ======================= q-point: ( 0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.126 ( -17.003 17.003 10.207) 26.122 4.470 ( -9.948 9.948 26.285) 29.813 6.462 ( 5.672 -5.672 -7.951) 11.294 6.747 ( 10.498 -10.498 1.576) 14.930 6.817 ( -24.159 24.159 25.495) 42.630 10.539 ( 9.801 -9.801 -19.386) 23.832 ======================= Grid point 27 (18/220) ======================= q-point: ( 0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.602 ( -15.742 15.742 7.860) 23.610 4.955 ( -7.243 7.243 23.982) 26.079 6.227 ( 6.535 -6.535 -7.675) 12.013 6.505 ( 11.872 -11.872 0.657) 16.802 7.635 ( -23.894 23.894 21.512) 40.058 10.059 ( 12.337 -12.337 -20.815) 27.160 ======================= Grid point 28 (19/220) ======================= q-point: ( 0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.012 ( -13.215 13.215 5.381) 19.448 5.300 ( -1.865 1.865 14.203) 14.446 6.033 ( 4.543 -4.543 -0.162) 6.427 6.229 ( 12.182 -12.182 -0.299) 17.231 8.387 ( -22.538 22.538 17.506) 36.364 9.505 ( 14.822 -14.822 -21.934) 30.340 ======================= Grid point 29 (20/220) ======================= q-point: (-0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.271 ( 7.474 -7.474 -5.784) 12.049 5.279 ( -4.433 4.433 1.847) 6.536 5.990 ( 6.339 -6.339 -0.213) 8.967 6.108 ( -1.325 1.325 17.291) 17.393 8.825 ( 12.561 -12.561 -19.453) 26.343 9.118 ( -15.982 15.982 10.356) 24.861 ======================= Grid point 30 (21/220) ======================= q-point: (-0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.938 ( 11.431 -11.431 -12.268) 20.294 5.169 ( 12.175 -12.175 -2.675) 17.424 6.023 ( -7.341 7.341 1.052) 10.434 6.377 ( -1.873 1.873 21.043) 21.209 8.145 ( 20.321 -20.321 -24.590) 37.823 9.697 ( -19.189 19.189 11.418) 29.442 ======================= Grid point 31 (22/220) ======================= q-point: (-0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.499 ( 13.606 -13.606 -14.393) 24.029 4.770 ( 17.908 -17.908 -4.787) 25.774 6.244 ( -10.255 10.255 0.307) 14.507 6.646 ( -0.855 0.855 20.234) 20.270 7.366 ( 23.195 -23.195 -25.046) 41.272 10.227 ( -17.416 17.416 8.625) 26.096 ======================= Grid point 32 (23/220) ======================= q-point: (-0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.998 ( 15.358 -15.358 -15.659) 26.775 4.271 ( 20.270 -20.270 -6.107) 29.310 6.474 ( -9.973 9.973 -0.623) 14.118 6.520 ( 25.793 -25.793 -24.828) 44.124 6.877 ( 0.352 -0.352 18.486) 18.493 10.685 ( -15.507 15.507 6.092) 22.761 ======================= Grid point 33 (24/220) ======================= q-point: (-0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.447 ( 16.891 -16.891 -16.653) 29.119 3.716 ( 21.891 -21.891 -7.024) 31.746 5.623 ( 28.612 -28.612 -23.796) 46.942 6.681 ( -9.125 9.125 -1.169) 12.958 7.060 ( 1.031 -1.031 16.416) 16.480 11.073 ( -13.591 13.591 3.887) 19.610 ======================= Grid point 34 (25/220) ======================= q-point: (-0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( 18.256 -18.256 -17.366) 31.115 3.120 ( 23.253 -23.253 -7.445) 33.717 4.683 ( 31.303 -31.303 -21.457) 49.195 6.863 ( -8.118 8.118 -1.268) 11.550 7.203 ( 1.502 -1.502 13.841) 14.003 11.393 ( -11.669 11.669 2.040) 16.628 ======================= Grid point 35 (26/220) ======================= q-point: (-0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 19.530 -19.530 -17.219) 32.548 2.493 ( 24.503 -24.503 -7.073) 35.366 3.716 ( 34.027 -34.027 -17.487) 51.200 7.022 ( -6.961 6.961 -1.008) 9.896 7.307 ( 1.657 -1.657 10.637) 10.892 11.651 ( -9.676 9.676 0.607) 13.698 ======================= Grid point 36 (27/220) ======================= q-point: (-0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 20.908 -20.908 -14.076) 32.748 1.850 ( 25.694 -25.694 -5.234) 36.711 2.746 ( 36.769 -36.769 -11.086) 53.167 7.156 ( -5.580 5.580 -0.539) 7.909 7.368 ( 1.499 -1.499 6.294) 6.641 11.848 ( -7.503 7.503 -0.213) 10.613 ======================= Grid point 37 (28/220) ======================= q-point: (-0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 22.054 -22.054 0.000) 31.190 1.219 ( 26.591 -26.591 0.000) 37.606 1.812 ( 39.000 -39.000 0.000) 55.154 7.261 ( -3.923 3.923 0.000) 5.549 7.377 ( 1.050 -1.050 0.000) 1.485 11.989 ( -5.079 5.079 0.000) 7.183 ======================= Grid point 40 (29/220) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 0.000 -0.000 29.009) 29.009 1.372 ( 0.000 -0.000 29.009) 29.009 2.727 ( 0.000 -0.000 57.491) 57.491 7.399 ( 0.000 -0.000 1.959) 1.959 7.399 ( 0.000 -0.000 1.959) 1.959 11.738 ( -0.000 0.000 -15.808) 15.808 ======================= Grid point 41 (30/220) ======================= q-point: ( 0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( -8.413 8.413 26.253) 28.823 1.865 ( -13.736 13.736 26.349) 32.736 3.438 ( -6.160 6.160 53.848) 54.548 7.351 ( 5.776 -5.776 2.226) 8.467 7.401 ( 1.996 -1.996 2.350) 3.673 11.561 ( -1.589 1.589 -19.059) 19.191 ======================= Grid point 42 (31/220) ======================= q-point: ( 0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( -12.455 12.455 22.447) 28.534 2.529 ( -18.296 18.296 24.556) 35.672 4.212 ( -10.679 10.679 48.055) 50.373 7.209 ( 8.263 -8.263 1.641) 11.800 7.362 ( 3.912 -3.912 2.659) 6.139 11.365 ( -1.138 1.138 -21.226) 21.287 ======================= Grid point 43 (32/220) ======================= q-point: ( 0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( -14.283 14.283 18.908) 27.669 3.229 ( -18.149 18.149 24.757) 35.661 5.008 ( -14.523 14.523 41.145) 45.986 7.024 ( 8.958 -8.958 0.491) 12.678 7.283 ( 5.761 -5.761 2.795) 8.614 11.124 ( 0.531 -0.531 -22.546) 22.558 ======================= Grid point 44 (33/220) ======================= q-point: ( 0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.388 ( -14.982 14.982 15.715) 26.379 3.905 ( -15.811 15.811 25.918) 34.231 5.802 ( -17.740 17.740 33.590) 41.925 6.818 ( 9.043 -9.043 -0.441) 12.796 7.162 ( 7.597 -7.597 2.662) 11.069 10.825 ( 2.771 -2.771 -23.464) 23.789 ======================= Grid point 45 (34/220) ======================= q-point: ( 0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.892 ( -15.019 15.019 12.789) 24.792 4.529 ( -12.473 12.473 26.879) 32.151 6.505 ( -6.305 6.305 10.051) 13.435 6.673 ( -4.813 4.813 15.221) 16.673 6.997 ( 9.453 -9.453 2.208) 13.550 10.462 ( 5.326 -5.326 -24.222) 25.366 ======================= Grid point 46 (35/220) ======================= q-point: ( 0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.359 ( -14.549 14.549 10.054) 22.901 5.073 ( -8.369 8.369 26.059) 28.621 6.351 ( 8.606 -8.606 -1.502) 12.263 6.782 ( 11.275 -11.275 1.464) 16.012 7.351 ( -21.472 21.472 20.915) 36.872 10.031 ( 8.082 -8.082 -24.850) 27.352 ======================= Grid point 47 (36/220) ======================= q-point: ( 0.47 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.778 ( -13.451 13.451 7.435) 20.424 5.453 ( -1.018 1.018 17.432) 17.491 6.190 ( 5.696 -5.696 6.351) 10.258 6.519 ( 12.791 -12.791 0.560) 18.098 8.055 ( -22.306 22.306 14.962) 34.914 9.530 ( 10.882 -10.882 -25.102) 29.444 ======================= Grid point 48 (37/220) ======================= q-point: ( 0.53 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.128 ( -10.694 10.694 4.735) 15.848 5.436 ( 9.629 -9.629 0.244) 13.620 6.223 ( 12.836 -12.836 -0.180) 18.153 6.315 ( -0.692 0.692 22.029) 22.050 8.667 ( -16.556 16.556 3.043) 23.611 9.000 ( 8.210 -8.210 -18.228) 21.612 ======================= Grid point 49 (38/220) ======================= q-point: (-0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.129 ( 13.808 -13.808 -4.886) 20.129 5.312 ( -0.088 0.088 1.046) 1.054 5.992 ( 5.077 -5.077 0.332) 7.187 6.613 ( -0.826 0.826 24.886) 24.913 8.278 ( 16.315 -16.315 -25.666) 34.512 9.342 ( -20.822 20.822 6.795) 30.220 ======================= Grid point 50 (39/220) ======================= q-point: (-0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.720 ( 16.203 -16.203 -6.489) 23.815 5.111 ( 14.823 -14.823 -2.354) 21.094 6.047 ( -7.069 7.069 1.024) 10.049 6.894 ( 0.481 -0.481 23.389) 23.399 7.575 ( 19.920 -19.920 -24.752) 37.500 9.870 ( -20.069 20.069 3.844) 28.641 ======================= Grid point 51 (40/220) ======================= q-point: (-0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.249 ( 18.190 -18.190 -7.456) 26.783 4.674 ( 19.684 -19.684 -3.571) 28.066 6.250 ( -9.348 9.348 0.222) 13.222 6.807 ( 22.953 -22.953 -22.415) 39.448 7.127 ( 1.827 -1.827 20.330) 20.493 10.339 ( -18.524 18.524 1.488) 26.239 ======================= Grid point 52 (41/220) ======================= q-point: (-0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.726 ( 19.926 -19.926 -8.195) 29.347 4.155 ( 21.959 -21.959 -4.023) 31.314 6.005 ( 26.354 -26.354 -19.428) 42.029 6.462 ( -9.267 9.267 -0.437) 13.113 7.295 ( 2.358 -2.358 17.054) 17.377 10.747 ( -16.676 16.676 -0.090) 23.584 ======================= Grid point 53 (42/220) ======================= q-point: (-0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.161 ( 21.388 -21.388 -8.322) 31.371 3.591 ( 23.557 -23.557 -3.817) 33.533 5.174 ( 29.551 -29.551 -14.575) 44.261 6.660 ( -8.711 8.711 -0.646) 12.336 7.406 ( 2.616 -2.616 12.505) 13.041 11.097 ( -14.628 14.628 -0.849) 20.704 ======================= Grid point 54 (43/220) ======================= q-point: (-0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( 22.482 -22.482 -6.508) 32.453 3.003 ( 24.813 -24.813 -2.667) 35.191 4.336 ( 32.658 -32.658 -8.147) 46.899 6.843 ( -7.940 7.940 -0.449) 11.237 7.459 ( 2.460 -2.460 6.830) 7.665 11.395 ( -12.401 12.401 -0.764) 17.554 ======================= Grid point 55 (44/220) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 22.816 -22.816 0.000) 32.267 2.410 ( 25.689 -25.689 0.000) 36.330 3.512 ( 35.390 -35.390 0.000) 50.049 7.010 ( -6.919 6.919 0.000) 9.785 7.447 ( 2.044 -2.044 0.000) 2.891 11.645 ( -10.020 10.020 0.000) 14.170 ======================= Grid point 60 (45/220) ======================= q-point: ( 0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 0.000 -0.000 26.923) 26.923 2.009 ( 0.000 -0.000 26.923) 26.923 3.987 ( 0.000 -0.000 53.007) 53.007 7.452 ( 0.000 -0.000 2.658) 2.658 7.452 ( 0.000 -0.000 2.658) 2.658 11.301 ( -0.000 0.000 -22.390) 22.390 ======================= Grid point 61 (46/220) ======================= q-point: ( 0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( -5.908 5.908 24.624) 26.003 2.451 ( -11.945 11.945 24.877) 30.070 4.615 ( -3.702 3.702 49.257) 49.535 7.411 ( 6.052 -6.052 2.942) 9.051 7.461 ( 1.991 -1.991 2.899) 4.041 11.057 ( -2.058 2.058 -24.944) 25.113 ======================= Grid point 62 (47/220) ======================= q-point: ( 0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.816 ( -9.441 9.441 21.344) 25.177 3.075 ( -18.113 18.113 23.169) 34.540 5.263 ( -6.536 6.536 43.802) 44.767 7.263 ( 9.453 -9.453 2.963) 13.693 7.427 ( 3.955 -3.955 3.014) 6.354 10.817 ( -2.358 2.358 -26.568) 26.777 ======================= Grid point 63 (48/220) ======================= q-point: ( 0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.279 ( -11.398 11.398 17.957) 24.131 3.773 ( -19.726 19.726 22.897) 36.091 5.901 ( -9.154 9.154 36.775) 38.987 7.064 ( 10.690 -10.690 2.982) 15.410 7.349 ( 5.927 -5.927 2.926) 8.878 10.551 ( -1.074 1.074 -27.373) 27.415 ======================= Grid point 64 (49/220) ======================= q-point: ( 0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.736 ( -12.369 12.369 14.726) 22.866 4.473 ( -18.144 18.144 23.790) 34.992 6.491 ( -9.546 9.546 24.662) 28.115 6.875 ( 8.484 -8.484 7.169) 13.977 7.223 ( 7.946 -7.946 2.579) 11.530 10.238 ( 1.156 -1.156 -27.683) 27.731 ======================= Grid point 65 (50/220) ======================= q-point: ( 0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.172 ( -12.674 12.674 11.708) 21.409 5.120 ( -13.890 13.890 24.684) 31.546 6.562 ( 8.940 -8.940 2.259) 12.843 7.045 ( 10.005 -10.005 1.981) 14.287 7.184 ( -13.530 13.530 21.914) 29.092 9.866 ( 3.881 -3.881 -27.660) 28.199 ======================= Grid point 66 (51/220) ======================= q-point: ( 0.47 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.576 ( -12.420 12.420 8.895) 19.688 5.616 ( -4.813 4.813 20.677) 21.768 6.412 ( 6.442 -6.442 7.483) 11.789 6.812 ( 11.989 -11.989 1.215) 16.999 7.751 ( -17.781 17.781 13.954) 28.759 9.433 ( 6.783 -6.783 -27.123) 28.769 ======================= Grid point 67 (52/220) ======================= q-point: ( 0.53 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.935 ( -11.427 11.427 6.249) 17.326 5.700 ( 9.799 -9.799 6.327) 15.235 6.530 ( 13.540 -13.540 0.438) 19.153 6.547 ( -1.997 1.997 22.560) 22.736 8.288 ( -18.957 18.957 4.379) 27.164 8.955 ( 8.365 -8.365 -23.908) 26.675 ======================= Grid point 68 (53/220) ======================= q-point: (-0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.223 ( -8.360 8.360 3.615) 12.363 5.443 ( 15.141 -15.141 1.598) 21.472 6.221 ( 13.151 -13.151 -0.032) 18.599 6.883 ( -1.545 1.545 26.194) 26.285 8.293 ( 9.908 -9.908 -24.897) 28.569 8.928 ( -18.796 18.796 1.516) 26.625 ======================= Grid point 69 (54/220) ======================= q-point: (-0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.076 ( 17.842 -17.842 0.232) 25.234 5.328 ( 3.563 -3.563 0.415) 5.055 6.003 ( 3.877 -3.877 0.576) 5.514 7.182 ( 0.711 -0.711 24.113) 24.134 7.706 ( 15.760 -15.760 -23.612) 32.470 9.412 ( -21.635 21.635 -0.408) 30.599 ======================= Grid point 70 (55/220) ======================= q-point: (-0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.641 ( 20.025 -20.025 -0.835) 28.332 5.065 ( 16.580 -16.580 -1.600) 23.502 6.067 ( -6.664 6.664 0.727) 9.453 7.050 ( 19.297 -19.297 -19.590) 33.594 7.406 ( 2.389 -2.389 19.646) 19.934 9.885 ( -21.009 21.009 -1.889) 29.771 ======================= Grid point 71 (56/220) ======================= q-point: (-0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.149 ( 21.813 -21.813 -1.889) 30.905 4.611 ( 20.837 -20.837 -1.906) 29.530 6.254 ( -8.721 8.721 0.115) 12.334 6.373 ( 22.916 -22.916 -14.418) 35.471 7.537 ( 3.054 -3.054 14.142) 14.787 10.322 ( -19.389 19.389 -2.043) 27.496 ======================= Grid point 72 (57/220) ======================= q-point: (-0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.613 ( 23.044 -23.044 -2.160) 32.661 4.093 ( 22.889 -22.889 -1.405) 32.401 5.686 ( 26.426 -26.426 -7.626) 38.143 6.455 ( -8.882 8.882 -0.158) 12.562 7.588 ( 3.181 -3.181 7.342) 8.610 10.720 ( -17.255 17.255 -1.240) 24.434 ======================= Grid point 73 (58/220) ======================= q-point: (-0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.067 ( 23.442 -23.442 0.000) 33.151 3.547 ( 24.167 -24.167 0.000) 34.178 5.002 ( 29.803 -29.803 0.000) 42.148 6.652 ( -8.565 8.565 0.000) 12.113 7.561 ( 2.908 -2.908 0.000) 4.113 11.079 ( -14.879 14.879 0.000) 21.042 ======================= Grid point 80 (59/220) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( 0.000 -0.000 24.105) 24.105 2.591 ( 0.000 -0.000 24.105) 24.105 5.127 ( 0.000 -0.000 46.969) 46.969 7.518 ( 0.000 -0.000 3.061) 3.061 7.518 ( 0.000 -0.000 3.061) 3.061 10.732 ( -0.000 0.000 -27.271) 27.271 ======================= Grid point 81 (60/220) ======================= q-point: ( 0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.906 ( -4.429 4.429 21.854) 22.734 2.988 ( -11.197 11.197 22.177) 27.249 5.665 ( -2.149 2.149 42.762) 42.870 7.482 ( 5.967 -5.967 3.280) 9.054 7.530 ( 2.009 -2.009 3.123) 4.222 10.442 ( -2.349 2.349 -28.740) 28.931 ======================= Grid point 82 (61/220) ======================= q-point: ( 0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.275 ( -7.412 7.412 18.852) 21.570 3.574 ( -18.336 18.336 20.531) 33.075 6.186 ( -3.559 3.559 36.941) 37.282 7.341 ( 9.522 -9.522 3.844) 14.004 7.496 ( 4.046 -4.046 3.030) 6.474 10.176 ( -3.025 3.025 -29.341) 29.651 ======================= Grid point 83 (62/220) ======================= q-point: ( 0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.663 ( -9.288 9.288 15.665) 20.444 4.262 ( -21.403 21.403 19.922) 36.236 6.646 ( -3.516 3.516 27.365) 27.813 7.169 ( 9.575 -9.575 7.147) 15.311 7.414 ( 6.144 -6.144 2.734) 9.109 9.901 ( -1.907 1.907 -29.261) 29.385 ======================= Grid point 84 (63/220) ======================= q-point: ( 0.42 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.048 ( -10.367 10.367 12.555) 19.302 4.978 ( -20.876 20.876 20.356) 35.860 6.796 ( 7.682 -7.682 6.034) 12.427 7.249 ( -3.227 3.227 21.477) 21.957 7.278 ( 8.316 -8.316 2.233) 11.971 9.590 ( 0.343 -0.343 -28.703) 28.707 ======================= Grid point 85 (64/220) ======================= q-point: ( 0.47 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.417 ( -10.837 10.837 9.628) 18.099 5.638 ( -15.181 15.181 20.627) 29.773 6.648 ( 8.190 -8.190 5.193) 12.693 7.085 ( 10.511 -10.511 1.584) 14.949 7.613 ( -8.603 8.603 15.580) 19.768 9.231 ( 3.073 -3.073 -27.520) 27.861 ======================= Grid point 86 (65/220) ======================= q-point: ( 0.53 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.757 ( -10.739 10.739 6.929) 16.693 5.986 ( 4.436 -4.436 12.502) 13.988 6.697 ( -4.738 4.738 16.299) 17.622 6.836 ( 12.569 -12.569 0.893) 17.798 7.970 ( -12.074 12.074 4.875) 17.757 8.834 ( 5.265 -5.265 -24.400) 25.510 ======================= Grid point 87 (66/220) ======================= q-point: (-0.42 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.058 ( -9.832 9.832 4.477) 14.608 5.836 ( 14.853 -14.853 6.494) 21.987 6.538 ( 14.062 -14.062 0.307) 19.889 7.098 ( -6.283 6.283 24.235) 25.812 8.142 ( -1.594 1.594 -17.344) 17.490 8.582 ( -7.333 7.333 -8.017) 13.107 ======================= Grid point 88 (67/220) ======================= q-point: (-0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.290 ( -6.512 6.512 2.226) 9.475 5.519 ( 18.226 -18.226 4.760) 26.212 6.221 ( 13.197 -13.197 0.055) 18.663 7.453 ( -0.873 0.873 22.353) 22.387 7.756 ( 10.756 -10.756 -20.201) 25.288 8.893 ( -20.880 20.880 -4.683) 29.898 ======================= Grid point 89 (68/220) ======================= q-point: (-0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.121 ( 20.611 -20.611 2.884) 29.290 5.333 ( 5.901 -5.901 0.098) 8.346 6.015 ( 3.113 -3.113 0.418) 4.422 7.240 ( 14.931 -14.931 -15.397) 26.133 7.672 ( 2.592 -2.592 16.778) 17.174 9.348 ( -23.012 23.012 -4.237) 32.818 ======================= Grid point 90 (69/220) ======================= q-point: (-0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.651 ( 22.356 -22.356 0.829) 31.627 5.040 ( 17.456 -17.456 -0.565) 24.693 6.078 ( -6.392 6.392 0.261) 9.044 6.720 ( 18.865 -18.865 -8.050) 27.867 7.743 ( 3.566 -3.566 8.428) 9.822 9.826 ( -21.982 21.982 -2.117) 31.159 ======================= Grid point 91 (70/220) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.133 ( 23.255 -23.255 0.000) 32.888 4.589 ( 21.238 -21.238 0.000) 30.035 6.201 ( 22.723 -22.723 0.000) 32.135 6.255 ( -8.498 8.498 0.000) 12.018 7.709 ( 3.560 -3.560 0.000) 5.035 10.291 ( -19.778 19.778 0.000) 27.971 ======================= Grid point 100 (71/220) ======================= q-point: ( 0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.101 ( 0.000 -0.000 20.645) 20.645 3.101 ( 0.000 -0.000 20.645) 20.645 6.113 ( 0.000 -0.000 39.511) 39.511 7.589 ( 0.000 -0.000 3.129) 3.129 7.589 ( 0.000 -0.000 3.129) 3.129 10.079 ( -0.000 0.000 -29.661) 29.661 ======================= Grid point 101 (72/220) ======================= q-point: ( 0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.365 ( -3.490 3.490 18.323) 18.976 3.453 ( -10.990 10.990 18.652) 24.279 6.548 ( -0.893 0.893 34.611) 34.634 7.558 ( 5.532 -5.532 3.412) 8.535 7.600 ( 2.055 -2.055 3.007) 4.182 9.772 ( -2.475 2.475 -29.594) 29.800 ======================= Grid point 102 (73/220) ======================= q-point: ( 0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.667 ( -6.041 6.041 15.466) 17.669 4.002 ( -18.859 18.859 16.940) 31.596 6.919 ( -0.131 0.131 26.560) 26.561 7.448 ( 7.713 -7.713 6.201) 12.547 7.562 ( 4.176 -4.176 2.724) 6.504 9.507 ( -3.146 3.146 -28.776) 29.118 ======================= Grid point 103 (74/220) ======================= q-point: ( 0.42 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.985 ( -7.804 7.804 12.462) 16.647 4.672 ( -23.091 23.091 15.972) 36.352 7.054 ( 7.298 -7.298 9.102) 13.761 7.466 ( 1.309 -1.309 18.078) 18.172 7.471 ( 6.383 -6.383 2.275) 9.310 9.247 ( -1.904 1.904 -27.517) 27.649 ======================= Grid point 104 (75/220) ======================= q-point: ( 0.47 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.301 ( -8.936 8.936 9.537) 15.832 5.392 ( -23.672 23.672 15.876) 37.051 6.913 ( 9.970 -9.970 4.869) 14.916 7.323 ( 8.657 -8.657 1.703) 12.361 7.689 ( -1.877 1.877 16.185) 16.401 8.962 ( 0.359 -0.359 -25.693) 25.698 ======================= Grid point 105 (76/220) ======================= q-point: ( 0.53 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.605 ( -9.530 9.530 6.815) 15.102 6.054 ( -15.615 15.615 16.104) 27.331 6.780 ( 4.266 -4.266 5.677) 8.283 7.116 ( 10.915 -10.915 1.091) 15.474 7.884 ( -2.728 2.728 7.974) 8.858 8.653 ( 2.525 -2.525 -22.141) 22.427 ======================= Grid point 106 (77/220) ======================= q-point: ( 0.58 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.887 ( -9.580 9.580 4.385) 14.240 6.238 ( 11.040 -11.040 10.410) 18.765 6.853 ( 12.970 -12.970 0.542) 18.351 7.055 ( -16.861 16.861 12.749) 27.039 7.955 ( -0.602 0.602 -5.394) 5.461 8.393 ( 0.432 -0.432 -13.113) 13.127 ======================= Grid point 107 (78/220) ======================= q-point: (-0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.136 ( -8.804 8.804 2.328) 12.667 5.995 ( 17.404 -17.404 6.803) 25.536 6.544 ( 14.354 -14.354 0.161) 20.301 7.543 ( -9.009 9.009 5.780) 13.991 7.797 ( 5.154 -5.154 -0.726) 7.325 8.407 ( -12.692 12.692 -9.552) 20.332 ======================= Grid point 108 (79/220) ======================= q-point: (-0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.324 ( -5.478 5.478 0.746) 7.782 5.623 ( 20.099 -20.099 3.202) 28.605 6.223 ( 13.146 -13.146 0.037) 18.591 7.381 ( 9.622 -9.622 -8.902) 16.260 7.898 ( 2.733 -2.733 12.117) 12.718 8.752 ( -24.086 24.086 -5.761) 34.547 ======================= Grid point 109 (80/220) ======================= q-point: (-0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.163 ( 21.739 -21.739 0.000) 30.743 5.334 ( 6.693 -6.693 0.000) 9.465 6.020 ( 2.862 -2.862 0.000) 4.048 7.053 ( 14.527 -14.527 0.000) 20.544 7.880 ( 3.941 -3.941 0.000) 5.574 9.284 ( -24.303 24.303 0.000) 34.370 ======================= Grid point 120 (81/220) ======================= q-point: ( 0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.526 ( 0.000 -0.000 16.642) 16.642 3.526 ( 0.000 -0.000 16.642) 16.642 6.912 ( 0.000 -0.000 30.505) 30.505 7.657 ( 0.000 -0.000 2.860) 2.860 7.657 ( 0.000 -0.000 2.860) 2.860 9.410 ( -0.000 0.000 -28.409) 28.409 ======================= Grid point 121 (82/220) ======================= q-point: ( 0.37 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.736 ( -2.882 2.882 14.227) 14.799 3.832 ( -11.050 11.050 14.517) 21.330 7.219 ( 1.013 -1.013 23.566) 23.609 7.642 ( 3.812 -3.812 4.305) 6.899 7.664 ( 2.120 -2.120 2.573) 3.951 9.128 ( -2.230 2.230 -26.103) 26.293 ======================= Grid point 122 (83/220) ======================= q-point: ( 0.42 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.974 ( -5.137 5.137 11.463) 13.571 4.339 ( -19.497 19.497 12.638) 30.331 7.322 ( 6.902 -6.902 8.907) 13.214 7.618 ( 4.322 -4.322 2.148) 6.478 7.678 ( 0.813 -0.813 13.543) 13.592 8.903 ( -2.310 2.310 -23.364) 23.591 ======================= Grid point 123 (84/220) ======================= q-point: ( 0.47 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.226 ( -6.826 6.826 8.637) 12.953 4.982 ( -24.638 24.638 11.239) 36.610 7.195 ( 9.571 -9.571 4.781) 14.354 7.516 ( 6.603 -6.603 1.620) 9.477 7.838 ( -0.465 0.465 12.350) 12.367 8.689 ( -0.627 0.627 -20.256) 20.276 ======================= Grid point 124 (85/220) ======================= q-point: ( 0.53 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.478 ( -8.018 8.018 5.945) 12.803 5.693 ( -26.476 26.476 10.499) 38.887 7.022 ( 10.130 -10.130 4.620) 15.052 7.354 ( 8.920 -8.920 1.060) 12.659 7.950 ( -0.070 0.070 5.430) 5.431 8.475 ( 1.431 -1.431 -15.223) 15.357 ======================= Grid point 125 (86/220) ======================= q-point: ( 0.58 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.723 ( -8.749 8.749 3.525) 12.866 6.377 ( -18.876 18.876 12.186) 29.344 6.861 ( 4.000 -4.000 0.637) 5.693 7.135 ( 11.174 -11.174 0.553) 15.812 7.951 ( 1.425 -1.425 -2.327) 3.079 8.300 ( 2.229 -2.229 -7.363) 8.009 ======================= Grid point 126 (87/220) ======================= q-point: (-0.37 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.954 ( -8.988 8.988 1.499) 12.799 6.448 ( 15.376 -15.376 6.538) 22.706 6.861 ( 13.173 -13.173 0.181) 18.630 7.181 ( -23.218 23.218 -0.888) 32.848 7.889 ( 0.752 -0.752 1.483) 1.825 8.192 ( 1.513 -1.513 -5.778) 6.162 ======================= Grid point 127 (88/220) ======================= q-point: (-0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.162 ( -8.448 8.448 0.000) 11.947 6.087 ( 18.651 -18.651 0.000) 26.377 6.546 ( 14.446 -14.446 0.000) 20.430 7.453 ( -0.578 0.578 0.000) 0.817 8.063 ( 4.046 -4.046 0.000) 5.722 8.164 ( -20.912 20.912 0.000) 29.574 ======================= Grid point 140 (89/220) ======================= q-point: ( 0.37 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.854 ( 0.000 -0.000 12.207) 12.207 3.854 ( 0.000 -0.000 12.207) 12.207 7.479 ( 0.000 -0.000 18.486) 18.486 7.716 ( 0.000 -0.000 2.287) 2.287 7.716 ( 0.000 -0.000 2.287) 2.287 8.832 ( -0.000 0.000 -21.085) 21.085 ======================= Grid point 141 (90/220) ======================= q-point: ( 0.42 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.009 ( -2.499 2.499 9.716) 10.339 4.110 ( -11.209 11.209 9.934) 18.707 7.557 ( 5.941 -5.941 6.162) 10.419 7.715 ( 2.188 -2.188 1.875) 3.618 7.783 ( -2.211 2.211 6.866) 7.545 8.642 ( -0.873 0.873 -14.806) 14.857 ======================= Grid point 142 (91/220) ======================= q-point: ( 0.47 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.185 ( -4.586 4.586 7.041) 9.573 4.573 ( -20.074 20.074 7.817) 29.445 7.441 ( 7.764 -7.764 3.210) 11.439 7.659 ( 4.447 -4.447 1.371) 6.437 7.901 ( -2.310 2.310 2.994) 4.431 8.515 ( 0.551 -0.551 -8.750) 8.784 ======================= Grid point 143 (92/220) ======================= q-point: ( 0.53 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.374 ( -6.271 6.271 4.415) 9.906 5.178 ( -25.827 25.827 5.858) 36.991 7.293 ( 8.841 -8.841 3.809) 13.071 7.544 ( 6.757 -6.757 0.840) 9.593 7.942 ( -1.629 1.629 -3.441) 4.141 8.414 ( 2.420 -2.420 -3.078) 4.603 ======================= Grid point 144 (93/220) ======================= q-point: ( 0.58 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.569 ( -7.570 7.570 2.018) 10.894 5.859 ( -28.774 28.774 3.821) 40.871 7.109 ( 10.959 -10.959 2.425) 15.686 7.371 ( 9.063 -9.063 0.359) 12.821 7.915 ( -0.591 0.591 -4.437) 4.515 8.331 ( 3.422 -3.422 -0.327) 4.851 ======================= Grid point 145 (94/220) ======================= q-point: (-0.37 0.37 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.763 ( -8.490 8.490 0.000) 12.006 6.551 ( -29.229 29.229 0.000) 41.336 6.836 ( 14.014 -14.014 0.000) 19.819 7.141 ( 11.263 -11.263 0.000) 15.928 7.893 ( 0.160 -0.160 0.000) 0.226 8.245 ( 3.896 -3.896 0.000) 5.509 ======================= Grid point 160 (95/220) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.078 ( 0.000 -0.000 7.454) 7.454 4.078 ( 0.000 -0.000 7.454) 7.454 7.703 ( 0.000 -0.000 0.984) 0.984 7.760 ( 0.000 -0.000 1.475) 1.475 7.760 ( 0.000 -0.000 1.475) 1.475 8.529 ( -0.000 0.000 -4.673) 4.673 ======================= Grid point 161 (96/220) ======================= q-point: ( 0.47 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.175 ( -2.288 2.288 4.927) 5.895 4.281 ( -11.355 11.355 5.046) 16.832 7.608 ( 5.038 -5.038 -0.276) 7.129 7.748 ( 2.239 -2.239 0.987) 3.317 7.827 ( -3.111 3.111 -1.983) 4.826 8.499 ( 1.071 -1.071 0.248) 1.534 ======================= Grid point 162 (97/220) ======================= q-point: ( 0.53 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.293 ( -4.326 4.326 2.374) 6.562 4.692 ( -20.426 20.426 2.650) 29.008 7.493 ( 5.886 -5.886 1.356) 8.434 7.680 ( 4.520 -4.520 0.471) 6.409 7.848 ( -1.968 1.968 -3.601) 4.550 8.469 ( 2.385 -2.385 0.993) 3.516 ======================= Grid point 163 (98/220) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.425 ( -6.091 6.091 0.000) 8.613 5.245 ( -26.301 26.301 0.000) 37.196 7.345 ( 8.300 -8.300 0.000) 11.738 7.553 ( 6.813 -6.813 0.000) 9.634 7.861 ( -1.470 1.470 0.000) 2.079 8.410 ( 3.233 -3.233 0.000) 4.573 ======================= Grid point 181 (99/220) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 550 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.192 ( 0.000 -0.000 2.506) 2.506 4.192 ( 0.000 -0.000 2.506) 2.506 7.640 ( -0.000 0.000 -3.058) 3.058 7.782 ( 0.000 -0.000 0.509) 0.509 7.782 ( 0.000 -0.000 0.509) 0.509 8.526 ( 0.000 -0.000 1.405) 1.405 ======================= Grid point 182 (100/220) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1000 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.232 ( -2.221 2.221 0.000) 3.141 4.339 ( -11.413 11.413 0.000) 16.141 7.592 ( 2.638 -2.638 0.000) 3.731 7.760 ( 2.258 -2.258 0.000) 3.194 7.796 ( -0.951 0.951 0.000) 1.345 8.520 ( 1.354 -1.354 0.000) 1.914 ======================= Grid point 406 (101/220) ======================= q-point: ( 0.16 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 0.000 15.576 26.486) 30.727 1.766 ( 0.000 28.441 23.545) 36.922 2.911 ( 0.000 16.754 52.324) 54.941 7.230 ( -0.000 -11.385 0.530) 11.397 7.411 ( 0.000 1.084 1.981) 2.258 11.758 ( -0.000 -0.378 -14.735) 14.740 ======================= Grid point 407 (102/220) ======================= q-point: ( 0.21 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( -8.845 18.062 23.947) 31.272 2.391 ( -6.081 27.909 22.772) 36.530 3.729 ( -7.542 19.778 46.668) 51.244 7.088 ( 0.054 -13.049 -0.751) 13.071 7.413 ( 6.505 1.540 2.385) 7.098 11.566 ( -0.833 -2.782 -16.891) 17.139 ======================= Grid point 408 (103/220) ======================= q-point: ( 0.26 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( -11.151 19.447 20.709) 30.519 3.040 ( -8.698 24.546 23.644) 35.173 4.581 ( -13.492 21.650 40.283) 47.681 6.919 ( -0.013 -13.618 -2.200) 13.794 7.357 ( 11.321 1.576 2.614) 11.725 11.326 ( -0.560 -5.487 -18.521) 19.324 ======================= Grid point 409 (104/220) ======================= q-point: ( 0.32 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.260 ( -11.366 20.155 17.493) 29.007 3.675 ( -8.960 20.460 24.981) 33.510 5.437 ( -18.137 22.665 33.911) 44.639 6.730 ( 0.069 -13.817 -3.455) 14.243 7.252 ( 14.946 1.112 2.559) 15.205 11.031 ( 0.576 -8.147 -19.880) 21.492 ======================= Grid point 410 (105/220) ======================= q-point: ( 0.37 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.799 ( -11.017 20.176 14.475) 27.165 4.271 ( -7.892 16.409 25.825) 31.598 6.269 ( -20.865 22.220 26.377) 40.309 6.530 ( -0.128 -13.280 -2.813) 13.575 7.100 ( 17.849 0.231 2.182) 17.983 10.674 ( 2.363 -10.719 -21.114) 23.797 ======================= Grid point 411 (106/220) ======================= q-point: ( 0.42 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.296 ( -10.431 19.571 11.649) 25.050 4.807 ( -6.102 12.258 25.314) 28.780 6.296 ( 1.055 -13.338 -5.077) 14.310 6.893 ( 19.179 -0.738 1.759) 19.274 7.092 ( -22.372 21.644 22.823) 38.598 10.252 ( 4.694 -13.194 -22.250) 26.290 ======================= Grid point 412 (107/220) ======================= q-point: ( 0.47 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.743 ( -9.470 18.294 8.908) 22.443 5.238 ( -3.254 5.971 20.452) 21.552 6.091 ( 1.452 -11.138 -1.507) 11.333 6.646 ( 21.977 -2.509 0.459) 22.125 7.844 ( -24.508 21.092 18.308) 37.158 9.761 ( 7.486 -15.489 -23.163) 28.852 ======================= Grid point 413 (108/220) ======================= q-point: ( 0.53 0.11 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.118 ( -7.167 15.098 5.590) 17.623 5.379 ( 2.573 -7.605 3.215) 8.648 6.074 ( -0.409 -0.743 13.349) 13.376 6.361 ( 21.790 -3.166 0.581) 22.027 8.532 ( -24.061 18.574 12.792) 32.978 9.209 ( 10.062 -16.664 -22.666) 29.878 ======================= Grid point 426 (109/220) ======================= q-point: ( 0.21 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 0.000 12.971 25.996) 29.052 2.306 ( 0.000 23.550 23.678) 33.395 4.092 ( 0.000 9.381 50.630) 51.492 7.265 ( -0.000 -14.298 2.281) 14.479 7.465 ( 0.000 1.135 2.688) 2.918 11.338 ( -0.000 1.804 -21.877) 21.951 ======================= Grid point 427 (110/220) ======================= q-point: ( 0.26 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( -4.201 16.729 23.278) 28.972 2.903 ( -8.756 25.633 22.260) 35.060 4.787 ( -4.845 11.571 45.383) 47.085 7.104 ( 0.616 -17.132 1.805) 17.237 7.474 ( 6.595 1.608 2.954) 7.403 11.099 ( -1.424 0.125 -23.771) 23.814 ======================= Grid point 428 (111/220) ======================= q-point: ( 0.32 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.150 ( -5.628 18.961 19.665) 27.892 3.569 ( -12.809 23.911 22.766) 35.414 5.490 ( -9.336 13.506 38.731) 42.067 6.910 ( 1.033 -17.982 1.183) 18.050 7.422 ( 11.688 1.584 3.035) 12.179 10.827 ( -1.650 -2.547 -24.962) 25.146 ======================= Grid point 429 (112/220) ======================= q-point: ( 0.37 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.644 ( -6.371 19.875 16.180) 26.408 4.237 ( -12.906 20.261 24.165) 34.074 6.178 ( -13.340 14.807 29.977) 35.997 6.708 ( 1.093 -17.294 1.916) 17.434 7.314 ( 15.622 0.954 2.845) 15.907 10.507 ( -0.762 -5.546 -25.718) 26.321 ======================= Grid point 430 (113/220) ======================= q-point: ( 0.42 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.111 ( -6.768 19.862 12.970) 24.668 4.858 ( -10.513 15.237 25.291) 31.342 6.445 ( 0.695 -14.903 0.063) 14.920 6.901 ( -16.015 14.426 23.673) 32.015 7.155 ( 18.277 0.158 2.845) 18.498 10.131 ( 1.019 -8.538 -26.182) 27.558 ======================= Grid point 431 (114/220) ======================= q-point: ( 0.47 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.542 ( -6.830 19.131 9.994) 22.639 5.369 ( -5.889 7.458 22.969) 24.857 6.262 ( 1.299 -14.097 2.649) 14.402 6.929 ( 21.028 -1.826 1.464) 21.158 7.557 ( -20.555 18.176 17.486) 32.537 9.694 ( 3.522 -11.305 -26.278) 28.823 ======================= Grid point 432 (115/220) ======================= q-point: ( 0.53 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.924 ( -6.348 17.431 7.129) 19.874 5.573 ( 2.853 -8.928 8.119) 12.400 6.263 ( -2.035 -3.281 16.622) 17.064 6.664 ( 22.406 -3.056 1.451) 22.660 8.177 ( -22.882 18.606 10.327) 31.247 9.201 ( 6.372 -13.299 -25.263) 29.252 ======================= Grid point 433 (116/220) ======================= q-point: (-0.42 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.213 ( -3.261 7.144 2.978) 8.399 5.401 ( 7.251 -10.098 1.153) 12.485 6.298 ( 17.742 -5.748 0.954) 18.675 6.610 ( 1.865 2.261 23.466) 23.648 8.523 ( 0.767 -7.278 -19.706) 21.021 8.882 ( -14.828 10.362 0.411) 18.094 ======================= Grid point 434 (117/220) ======================= q-point: (-0.37 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.006 ( 9.387 -20.650 -2.229) 22.793 5.413 ( 8.861 4.367 0.498) 9.892 6.066 ( 10.779 0.789 -0.344) 10.814 6.906 ( 0.511 0.685 24.841) 24.855 7.968 ( 14.105 -17.135 -24.471) 33.036 9.360 ( -24.071 17.604 2.990) 29.971 ======================= Grid point 435 (118/220) ======================= q-point: (-0.32 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.602 ( 13.045 -22.349 -2.821) 26.031 5.157 ( 21.596 -10.895 -3.839) 24.492 6.115 ( -1.875 11.719 0.707) 11.889 7.155 ( 2.498 -2.024 19.913) 20.171 7.314 ( 18.942 -17.474 -19.484) 32.307 9.848 ( -24.184 16.159 0.451) 29.089 ======================= Grid point 436 (119/220) ======================= q-point: (-0.26 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.141 ( 16.463 -22.914 -3.277) 28.405 4.674 ( 23.327 -18.038 -5.560) 30.007 6.303 ( -3.735 12.361 -0.506) 12.923 6.611 ( 25.225 -17.525 -17.069) 35.140 7.353 ( 2.683 -2.157 18.201) 18.524 10.286 ( -23.438 13.882 -1.074) 27.262 ======================= Grid point 437 (120/220) ======================= q-point: (-0.21 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.635 ( 19.867 -22.746 -3.716) 30.429 4.112 ( 22.347 -23.159 -5.699) 32.683 5.874 ( 30.720 -19.929 -12.717) 38.763 6.527 ( -2.869 14.821 -0.136) 15.097 7.472 ( 3.058 -2.634 13.162) 13.767 10.673 ( -22.269 11.172 -1.565) 24.964 ======================= Grid point 438 (121/220) ======================= q-point: (-0.16 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( 22.781 -22.001 -3.370) 31.849 3.521 ( 21.244 -27.088 -3.888) 34.644 5.147 ( 37.191 -20.104 -6.677) 42.802 6.727 ( -2.561 14.837 -0.161) 15.058 7.522 ( 3.050 -2.565 7.018) 8.070 11.013 ( -20.805 8.240 -1.112) 22.405 ======================= Grid point 439 (122/220) ======================= q-point: (-0.11 0.16 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( 24.411 -20.702 -0.000) 32.008 2.935 ( 21.296 -29.028 0.000) 36.002 4.425 ( 42.644 -20.142 -0.000) 47.162 6.917 ( -1.662 14.421 -0.000) 14.516 7.503 ( 2.774 -2.142 -0.000) 3.505 11.310 ( -19.056 5.322 0.000) 19.785 ======================= Grid point 446 (123/220) ======================= q-point: ( 0.26 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( 0.000 11.969 23.771) 26.615 2.831 ( 0.000 19.736 22.225) 29.723 5.189 ( 0.000 5.553 45.469) 45.807 7.327 ( -0.000 -15.228 3.066) 15.534 7.531 ( 0.000 1.199 3.095) 3.320 10.778 ( -0.000 2.902 -26.968) 27.123 ======================= Grid point 447 (124/220) ======================= q-point: ( 0.32 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( -0.352 16.007 20.894) 26.323 3.396 ( -11.626 23.342 20.837) 33.380 5.764 ( -2.980 6.648 40.035) 40.692 7.161 ( 0.805 -18.746 3.184) 19.032 7.545 ( 6.700 1.689 3.191) 7.611 10.504 ( -1.857 1.710 -28.142) 28.255 ======================= Grid point 448 (125/220) ======================= q-point: ( 0.37 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.574 ( -1.756 18.008 17.433) 25.125 4.067 ( -16.477 23.798 20.789) 35.637 6.307 ( -5.628 6.978 32.174) 33.400 6.971 ( 1.207 -19.203 4.466) 19.752 7.492 ( 12.051 1.624 3.108) 12.551 10.212 ( -2.467 -0.890 -28.623) 28.743 ======================= Grid point 449 (126/220) ======================= q-point: ( 0.42 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.990 ( -3.029 18.700 14.104) 23.618 4.761 ( -16.927 21.435 21.634) 34.842 6.630 ( -1.180 -11.028 7.356) 13.309 6.955 ( -5.870 0.356 21.634) 22.419 7.380 ( 16.116 0.945 3.006) 16.421 9.883 ( -1.761 -4.050 -28.589) 28.928 ======================= Grid point 450 (127/220) ======================= q-point: ( 0.47 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.385 ( -3.955 18.548 10.992) 21.921 5.401 ( -13.232 15.111 22.144) 29.896 6.486 ( 0.969 -16.522 3.689) 16.957 7.185 ( 17.140 -0.364 2.400) 17.311 7.414 ( -10.031 9.995 18.288) 23.130 9.508 ( 0.052 -7.141 -28.010) 28.906 ======================= Grid point 451 (128/220) ======================= q-point: ( 0.53 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.749 ( -4.468 17.682 8.108) 19.959 5.797 ( -1.240 -3.805 14.150) 14.705 6.447 ( -4.715 -4.772 13.600) 15.165 6.960 ( 21.150 -2.258 1.303) 21.310 7.870 ( -16.355 13.497 9.679) 23.309 9.086 ( 2.616 -9.509 -26.285) 28.074 ======================= Grid point 452 (129/220) ======================= q-point: ( 0.58 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.067 ( -4.308 15.546 5.418) 17.017 5.704 ( 7.800 -17.610 5.392) 20.000 6.586 ( 14.207 -6.604 3.997) 16.169 6.851 ( 1.763 4.390 20.152) 20.700 8.254 ( -14.421 9.293 -6.375) 18.303 8.691 ( -0.167 -4.330 -16.067) 16.641 ======================= Grid point 453 (130/220) ======================= q-point: (-0.37 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.277 ( -0.016 -0.362 3.074) 3.095 5.458 ( 9.867 -8.455 3.543) 13.468 6.286 ( 18.630 -8.257 -1.356) 20.423 7.180 ( -1.137 1.558 24.890) 24.964 7.994 ( 8.725 -11.743 -22.901) 27.175 8.901 ( -22.042 17.168 -1.563) 27.983 ======================= Grid point 454 (131/220) ======================= q-point: (-0.32 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.020 ( 13.114 -23.436 3.178) 27.043 5.403 ( 11.818 -1.241 -1.342) 11.958 6.056 ( 6.935 0.904 -0.611) 7.020 7.414 ( 6.844 -7.073 4.039) 10.639 7.492 ( 10.298 -8.396 -1.719) 13.398 9.353 ( -25.116 18.489 -3.106) 31.342 ======================= Grid point 455 (132/220) ======================= q-point: (-0.26 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.602 ( 17.688 -24.139 2.111) 30.001 5.066 ( 19.072 -16.907 -3.966) 25.794 6.124 ( -2.409 11.134 0.097) 11.392 6.893 ( 21.900 -14.723 -13.181) 29.498 7.607 ( 3.002 -2.951 15.141) 15.716 9.809 ( -25.293 16.994 -2.947) 30.614 ======================= Grid point 456 (133/220) ======================= q-point: (-0.21 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.121 ( 21.229 -23.807 0.465) 31.901 4.568 ( 19.221 -23.763 -3.012) 30.712 6.247 ( 9.907 -4.334 -3.855) 11.480 6.380 ( 14.254 1.928 -2.905) 14.675 7.664 ( 3.430 -3.327 7.737) 9.094 10.243 ( -24.262 14.338 -1.636) 28.229 ======================= Grid point 457 (134/220) ======================= q-point: (-0.16 0.21 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.600 ( 23.032 -23.199 0.000) 32.691 4.040 ( 19.545 -26.871 0.000) 33.228 5.725 ( 32.349 -18.278 -0.000) 37.156 6.525 ( -2.656 14.908 -0.000) 15.143 7.632 ( 3.354 -3.079 -0.000) 4.553 10.647 ( -22.679 11.268 0.000) 25.324 ======================= Grid point 466 (135/220) ======================= q-point: ( 0.32 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.237 ( 0.000 11.655 20.563) 23.637 3.308 ( 0.000 17.303 19.561) 26.115 6.145 ( 0.000 2.878 38.302) 38.410 7.402 ( -0.000 -15.151 3.477) 15.545 7.603 ( 0.000 1.270 3.165) 3.410 10.130 ( -0.000 3.433 -29.545) 29.744 ======================= Grid point 467 (136/220) ======================= q-point: ( 0.37 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.588 ( 2.448 15.423 17.613) 23.539 3.841 ( -14.041 22.079 18.160) 31.850 6.586 ( -1.395 2.224 31.547) 31.656 7.251 ( 0.559 -17.929 4.978) 18.616 7.617 ( 6.803 1.773 3.105) 7.685 9.841 ( -2.142 2.297 -29.583) 29.750 ======================= Grid point 468 (137/220) ======================= q-point: ( 0.42 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.937 ( 0.785 16.980 14.402) 22.279 4.505 ( -19.448 24.314 17.582) 35.756 6.855 ( -0.067 -9.394 13.119) 16.136 7.189 ( -1.447 -7.440 17.178) 18.776 7.563 ( 12.208 1.701 3.151) 12.722 9.549 ( -2.974 -0.422 -29.027) 29.182 ======================= Grid point 469 (138/220) ======================= q-point: ( 0.47 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.280 ( -0.810 17.473 11.291) 20.819 5.211 ( -20.657 23.146 17.806) 35.771 6.745 ( 1.629 -18.006 4.692) 18.678 7.376 ( 7.733 0.089 7.695) 10.910 7.514 ( 4.157 2.726 14.017) 14.872 9.234 ( -2.319 -3.579 -27.844) 28.169 ======================= Grid point 470 (139/220) ======================= q-point: ( 0.53 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.607 ( -2.073 17.241 8.381) 19.282 5.854 ( -14.743 13.717 17.583) 26.734 6.607 ( -1.716 -12.773 6.559) 14.461 7.219 ( 18.387 -1.763 0.727) 18.486 7.763 ( -5.934 4.738 11.926) 14.138 8.890 ( -0.449 -6.091 -25.437) 26.160 ======================= Grid point 471 (140/220) ======================= q-point: ( 0.58 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.907 ( -2.891 16.343 5.745) 17.563 6.058 ( 4.501 -14.310 10.268) 18.179 6.790 ( -6.477 2.539 12.860) 14.621 7.000 ( 11.823 1.721 3.421) 12.428 7.978 ( -8.020 5.330 -0.566) 9.646 8.553 ( 0.662 -5.388 -18.937) 19.700 ======================= Grid point 472 (141/220) ======================= q-point: (-0.37 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.169 ( -2.935 14.217 3.478) 14.928 5.854 ( 10.967 -20.453 7.775) 24.475 6.593 ( 18.378 -10.452 -1.627) 21.205 7.355 ( -9.044 7.926 20.506) 23.772 7.920 ( 2.950 -4.871 -16.139) 17.114 8.484 ( -12.840 9.820 -6.993) 17.612 ======================= Grid point 473 (142/220) ======================= q-point: (-0.32 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.347 ( 0.195 4.411 2.608) 5.127 5.553 ( 14.786 -16.933 4.515) 22.928 6.241 ( 14.592 -11.668 -2.424) 18.840 7.528 ( 8.676 -7.340 -11.735) 16.335 7.722 ( 2.242 -1.841 16.369) 16.624 8.799 ( -24.019 19.169 -6.704) 31.453 ======================= Grid point 474 (143/220) ======================= q-point: (-0.26 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.117 ( 18.038 -23.473 4.000) 29.872 5.355 ( 10.482 -7.572 -2.342) 13.141 6.041 ( 3.367 0.980 -0.525) 3.546 7.143 ( 17.592 -10.471 -7.373) 21.760 7.823 ( 3.299 -3.599 9.523) 10.702 9.265 ( -26.838 20.068 -3.192) 33.663 ======================= Grid point 475 (144/220) ======================= q-point: (-0.21 0.26 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.642 ( 21.166 -23.731 0.000) 31.799 5.009 ( 15.845 -20.826 0.000) 26.168 6.124 ( -2.719 10.629 -0.000) 10.972 6.738 ( 23.290 -12.398 -0.000) 26.384 7.792 ( 3.665 -3.801 0.000) 5.280 9.765 ( -25.997 17.547 0.000) 31.365 ======================= Grid point 486 (145/220) ======================= q-point: ( 0.37 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.662 ( 0.000 11.642 16.667) 20.330 3.714 ( 0.000 15.858 16.041) 22.556 6.914 ( 0.000 -0.114 28.672) 28.672 7.488 ( -0.000 -13.414 4.448) 14.132 7.673 ( 0.000 1.339 2.893) 3.188 9.460 ( -0.000 3.353 -28.671) 28.866 ======================= Grid point 487 (146/220) ======================= q-point: ( 0.42 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.946 ( 4.305 14.933 13.743) 20.746 4.214 ( -15.859 21.643 14.471) 30.485 7.125 ( 0.805 -9.734 13.584) 16.731 7.446 ( -0.471 -7.427 13.983) 15.840 7.685 ( 6.498 1.846 2.985) 7.385 9.187 ( -2.196 1.749 -27.145) 27.290 ======================= Grid point 488 (147/220) ======================= q-point: ( 0.47 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.224 ( 2.440 16.149 10.752) 19.553 4.859 ( -21.850 25.169 13.396) 35.922 7.029 ( 1.927 -17.578 5.471) 18.510 7.554 ( 7.191 -0.835 7.262) 10.254 7.691 ( 3.450 1.233 11.997) 12.544 8.924 ( -2.950 -1.210 -25.070) 25.272 ======================= Grid point 489 (148/220) ======================= q-point: ( 0.53 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.499 ( 0.632 16.525 7.879) 18.318 5.564 ( -24.061 25.168 13.046) 37.183 6.862 ( 2.316 -17.639 5.633) 18.661 7.436 ( 15.001 -1.639 0.571) 15.101 7.846 ( -0.875 0.389 11.429) 11.469 8.657 ( -2.025 -3.745 -21.684) 22.098 ======================= Grid point 490 (149/220) ======================= q-point: ( 0.58 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.762 ( -0.880 16.297 5.254) 17.145 6.209 ( -15.909 12.746 13.945) 24.699 6.755 ( -4.251 -6.874 5.505) 9.779 7.209 ( 16.478 -5.204 -1.967) 17.391 7.942 ( -0.413 -0.607 3.237) 3.320 8.409 ( -0.254 -4.056 -15.071) 15.610 ======================= Grid point 491 (150/220) ======================= q-point: (-0.37 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.007 ( -1.946 15.509 2.990) 15.914 6.297 ( 8.696 -17.938 10.542) 22.551 6.888 ( 15.314 -10.873 -1.909) 18.878 7.145 ( -22.804 19.967 4.826) 30.692 7.900 ( 3.414 -2.896 -2.390) 5.075 8.262 ( -1.795 -0.151 -8.094) 8.292 ======================= Grid point 492 (151/220) ======================= q-point: (-0.32 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.223 ( -2.195 13.753 1.213) 13.979 6.026 ( 14.981 -20.982 5.722) 26.409 6.534 ( 13.467 -15.541 -2.692) 20.739 7.505 ( -2.450 3.729 -5.132) 6.800 7.920 ( -1.337 1.390 15.089) 15.212 8.270 ( -13.852 11.642 -11.984) 21.703 ======================= Grid point 493 (152/220) ======================= q-point: (-0.26 0.32 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.378 ( 0.017 8.306 -0.000) 8.306 5.619 ( 18.198 -22.294 0.000) 28.778 6.203 ( 10.758 -13.806 0.000) 17.503 7.364 ( 11.974 -5.978 -0.000) 13.383 7.968 ( 3.678 -4.258 0.000) 5.627 8.686 ( -27.395 22.463 0.000) 35.427 ======================= Grid point 506 (153/220) ======================= q-point: ( 0.42 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.992 ( 0.000 11.742 12.262) 16.978 4.033 ( 0.000 15.070 11.901) 19.203 7.384 ( 0.000 -9.628 10.955) 14.585 7.650 ( 0.000 -3.527 10.810) 11.371 7.732 ( 0.000 1.400 2.315) 2.705 8.866 ( -0.000 2.075 -22.417) 22.513 ======================= Grid point 507 (154/220) ======================= q-point: ( 0.47 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.210 ( 5.481 14.591 9.427) 18.215 4.494 ( -17.164 21.655 10.062) 29.407 7.298 ( 1.336 -15.527 4.831) 16.316 7.705 ( 7.584 0.448 3.474) 8.353 7.812 ( -2.249 0.781 9.191) 9.494 8.655 ( -1.471 -0.553 -17.997) 18.065 ======================= Grid point 508 (155/220) ======================= q-point: ( 0.53 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.423 ( 3.463 15.606 6.643) 17.311 5.109 ( -23.691 26.093 8.461) 36.245 7.152 ( 2.529 -16.206 5.621) 17.339 7.608 ( 11.639 -1.243 -0.021) 11.705 7.927 ( -2.254 0.312 4.191) 4.769 8.476 ( -0.934 -3.198 -11.953) 12.408 ======================= Grid point 509 (156/220) ======================= q-point: ( 0.58 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.635 ( 1.464 15.957 4.049) 16.527 5.797 ( -27.117 27.498 7.247) 39.294 6.998 ( 4.676 -15.869 6.074) 17.623 7.413 ( 12.538 -5.911 -2.702) 14.123 7.957 ( -1.065 -0.069 -2.296) 2.532 8.339 ( 1.043 -4.023 -4.610) 6.207 ======================= Grid point 510 (157/220) ======================= q-point: ( 0.63 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.843 ( -0.289 15.825 1.791) 15.928 6.483 ( -23.909 21.257 8.879) 33.202 6.814 ( 4.535 -10.731 -0.574) 11.664 7.141 ( 11.299 -11.453 -2.668) 16.308 7.921 ( 1.230 0.132 -2.456) 2.750 8.244 ( 2.419 -4.006 -1.546) 4.928 ======================= Grid point 511 (158/220) ======================= q-point: (-0.32 0.37 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.041 ( -1.623 15.243 -0.000) 15.329 6.459 ( 13.915 -18.946 0.000) 23.507 6.825 ( 8.801 -15.120 0.000) 17.495 7.175 ( -21.988 22.614 -0.000) 31.542 7.916 ( -1.258 3.461 -0.000) 3.682 8.149 ( 3.403 -4.474 0.000) 5.621 ======================= Grid point 526 (159/220) ======================= q-point: ( 0.47 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.217 ( 0.000 11.853 7.501) 14.027 4.252 ( 0.000 14.697 7.324) 16.421 7.511 ( -0.000 -12.223 2.851) 12.551 7.776 ( 0.000 1.447 1.493) 2.079 7.830 ( 0.000 1.768 1.330) 2.212 8.518 ( -0.000 -1.202 -6.593) 6.702 ======================= Grid point 527 (160/220) ======================= q-point: ( 0.53 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.372 ( 6.144 14.404 4.797) 16.378 4.668 ( -17.987 21.814 5.166) 28.742 7.399 ( 1.640 -12.424 4.318) 13.255 7.724 ( 7.952 -0.941 -1.514) 8.149 7.872 ( -4.758 1.069 -3.198) 5.831 8.449 ( 0.712 -3.319 -0.928) 3.519 ======================= Grid point 528 (161/220) ======================= q-point: ( 0.58 0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.524 ( 3.960 15.348 2.247) 16.009 5.239 ( -24.772 26.754 2.916) 36.578 7.282 ( 4.491 -12.402 4.938) 14.084 7.561 ( 7.355 -6.519 -3.526) 10.441 7.886 ( -2.011 1.634 -3.229) 4.140 8.393 ( 1.926 -4.130 0.682) 4.608 ======================= Grid point 529 (162/220) ======================= q-point: (-0.37 -0.58 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.682 ( 1.738 15.772 -0.000) 15.867 5.882 ( -28.602 28.788 -0.000) 40.581 7.092 ( 8.494 -13.933 0.000) 16.317 7.354 ( 7.423 -10.757 0.000) 13.069 7.896 ( -0.110 1.683 -0.000) 1.687 8.321 ( 2.743 -4.423 0.000) 5.204 ======================= Grid point 547 (163/220) ======================= q-point: ( 0.53 0.47 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.331 ( 0.000 11.921 2.524) 12.186 4.364 ( -0.000 14.565 2.473) 14.773 7.555 ( -0.000 -7.099 1.153) 7.192 7.762 ( 0.000 -2.273 -3.607) 4.263 7.799 ( -0.000 1.472 0.516) 1.559 8.496 ( -0.000 -2.570 1.244) 2.855 ======================= Grid point 548 (164/220) ======================= q-point: (-0.42 -0.53 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.427 ( 6.361 14.347 -0.000) 15.694 4.727 ( -18.276 21.899 -0.000) 28.524 7.470 ( 2.726 -8.116 0.000) 8.562 7.665 ( 2.808 -6.205 0.000) 6.811 7.830 ( -1.076 2.023 -0.000) 2.291 8.462 ( 1.209 -3.578 0.000) 3.777 ======================= Grid point 813 (165/220) ======================= q-point: ( 0.32 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.103 ( 0.000 19.857 23.227) 30.558 3.399 ( 0.000 28.247 19.592) 34.377 5.384 ( 0.000 11.677 40.711) 42.352 6.918 ( -0.000 -18.885 1.491) 18.944 7.571 ( 0.000 2.264 3.196) 3.917 10.799 ( -0.000 -2.255 -25.425) 25.525 ======================= Grid point 814 (166/220) ======================= q-point: ( 0.37 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.592 ( 0.653 22.101 20.689) 30.280 3.983 ( -7.730 26.906 19.445) 34.085 5.970 ( -4.660 11.491 34.029) 36.218 6.718 ( 0.105 -18.903 1.859) 18.994 7.595 ( 7.229 2.685 3.295) 8.386 10.469 ( -1.550 -5.452 -26.548) 27.146 ======================= Grid point 815 (167/220) ======================= q-point: ( 0.42 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.054 ( 1.286 23.366 16.913) 28.873 4.607 ( -10.802 22.739 20.976) 32.768 6.408 ( -3.469 -6.988 7.523) 10.838 6.647 ( -5.704 0.601 21.281) 22.040 7.543 ( 13.750 2.628 3.113) 14.341 10.105 ( -2.401 -8.837 -27.213) 28.713 ======================= Grid point 816 (168/220) ======================= q-point: ( 0.47 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.478 ( 1.127 23.400 13.201) 26.891 5.193 ( -9.370 15.585 21.801) 28.389 6.272 ( -0.135 -15.529 1.220) 15.577 7.141 ( -13.099 12.146 20.467) 27.166 7.416 ( 18.264 1.996 3.127) 18.637 9.703 ( -2.139 -11.854 -27.285) 29.825 ======================= Grid point 817 (169/220) ======================= q-point: ( 0.53 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.858 ( 0.707 22.239 9.723) 24.282 5.579 ( -2.335 -1.837 13.977) 14.289 6.209 ( -2.691 -4.285 10.965) 12.076 7.191 ( 22.590 0.276 0.981) 22.613 7.692 ( -18.523 13.689 13.464) 26.679 9.266 ( -0.539 -13.894 -26.292) 29.742 ======================= Grid point 818 (170/220) ======================= q-point: ( 0.58 0.21 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.174 ( 0.633 16.823 5.824) 17.814 5.532 ( 4.375 -13.353 4.090) 14.635 6.467 ( -1.975 4.099 20.444) 20.944 6.920 ( 22.907 -1.945 1.349) 23.029 8.183 ( -21.338 12.351 3.476) 24.898 8.822 ( 1.142 -12.452 -21.423) 24.805 ======================= Grid point 833 (171/220) ======================= q-point: ( 0.37 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.603 ( 0.000 19.705 20.509) 28.441 3.824 ( 0.000 26.543 17.646) 31.873 6.243 ( 0.000 5.629 34.086) 34.548 6.980 ( -0.000 -20.102 4.213) 20.539 7.645 ( 0.000 2.400 3.269) 4.056 10.175 ( -0.000 -0.663 -28.982) 28.990 ======================= Grid point 834 (172/220) ======================= q-point: ( 0.42 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.026 ( 4.932 22.234 17.353) 28.632 4.404 ( -12.416 26.149 17.413) 33.781 6.587 ( -1.446 -6.834 15.008) 16.555 6.885 ( -1.146 -8.267 17.468) 19.359 7.670 ( 7.459 2.798 3.194) 8.583 9.828 ( -1.999 -4.119 -29.263) 29.619 ======================= Grid point 835 (173/220) ======================= q-point: ( 0.47 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.402 ( 5.128 23.038 13.622) 27.251 5.056 ( -15.896 22.902 18.309) 33.353 6.491 ( -0.149 -18.503 3.533) 18.838 7.190 ( -5.101 4.603 22.110) 23.152 7.612 ( 13.966 2.518 3.106) 14.527 9.460 ( -3.288 -7.694 -28.828) 30.018 ======================= Grid point 836 (174/220) ======================= q-point: ( 0.53 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.744 ( 4.105 22.513 10.212) 25.059 5.644 ( -11.753 11.604 17.563) 24.109 6.359 ( -2.576 -12.247 6.282) 14.003 7.412 ( 14.241 2.128 2.386) 14.596 7.602 ( -3.852 5.344 13.692) 15.194 9.075 ( -3.169 -10.272 -27.061) 29.118 ======================= Grid point 837 (175/220) ======================= q-point: ( 0.58 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.049 ( 2.961 20.646 7.121) 22.039 5.815 ( 2.025 -14.678 8.679) 17.172 6.565 ( -9.754 7.446 17.882) 21.688 7.191 ( 20.775 -1.513 -1.395) 20.877 7.906 ( -12.731 7.554 5.022) 15.632 8.698 ( -1.543 -10.043 -22.199) 24.414 ======================= Grid point 838 (176/220) ======================= q-point: (-0.37 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.289 ( 2.480 12.731 4.564) 13.750 5.651 ( 6.877 -15.053 6.587) 17.812 6.735 ( 17.678 -5.865 -0.485) 18.632 7.121 ( -3.221 5.089 18.157) 19.130 8.046 ( -5.093 -2.191 -13.704) 14.783 8.506 ( -10.390 4.043 -6.865) 13.093 ======================= Grid point 839 (177/220) ======================= q-point: (-0.32 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.252 ( 7.901 -18.840 6.146) 21.334 5.601 ( 7.135 9.028 1.530) 11.609 6.360 ( 17.422 -9.157 -6.795) 20.822 7.438 ( -1.959 0.468 19.954) 20.055 7.759 ( 9.329 -7.981 -13.392) 18.168 8.785 ( -23.522 14.474 -4.602) 27.999 ======================= Grid point 840 (178/220) ======================= q-point: (-0.26 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.950 ( 13.031 -24.431 6.849) 28.524 5.464 ( 15.509 -9.699 -7.530) 19.781 6.151 ( 4.855 7.683 -2.040) 9.314 7.339 ( 16.652 -8.048 -9.406) 20.750 7.672 ( 2.739 -2.555 15.763) 16.201 9.199 ( -27.599 15.069 -4.364) 31.746 ======================= Grid point 841 (179/220) ======================= q-point: (-0.21 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.565 ( 17.625 -24.531 4.927) 30.606 4.976 ( 16.715 -22.891 -7.899) 29.424 6.265 ( 0.945 15.493 -0.314) 15.525 6.932 ( 24.287 -7.473 -4.615) 25.827 7.741 ( 3.288 -3.447 8.253) 9.529 9.639 ( -28.333 12.538 -2.271) 31.067 ======================= Grid point 842 (180/220) ======================= q-point: (-0.16 0.26 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.100 ( 20.711 -23.411 0.000) 31.257 4.450 ( 16.624 -27.197 0.000) 31.875 6.354 ( 15.163 1.151 -0.000) 15.206 6.595 ( 15.654 7.565 -0.000) 17.386 7.710 ( 3.438 -3.272 -0.000) 4.746 10.069 ( -27.706 8.969 0.000) 29.122 ======================= Grid point 853 (181/220) ======================= q-point: ( 0.42 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.029 ( 0.000 19.874 16.815) 26.033 4.195 ( 0.000 25.144 14.861) 29.207 6.850 ( 0.000 -8.946 15.794) 18.152 7.174 ( 0.000 -9.382 15.961) 18.514 7.717 ( 0.000 2.536 2.992) 3.922 9.505 ( -0.000 -0.434 -29.249) 29.252 ======================= Grid point 854 (182/220) ======================= q-point: ( 0.47 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.377 ( 8.405 22.157 13.453) 27.250 4.767 ( -16.523 25.820 14.350) 33.847 6.763 ( 0.251 -19.561 5.373) 20.287 7.382 ( -0.906 0.304 20.842) 20.863 7.739 ( 7.347 2.849 2.985) 8.427 9.166 ( -2.462 -4.209 -28.259) 28.677 ======================= Grid point 855 (183/220) ======================= q-point: ( 0.53 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.672 ( 7.689 22.370 10.089) 25.716 5.431 ( -20.120 23.582 14.484) 34.215 6.596 ( 0.122 -18.995 5.706) 19.834 7.556 ( 6.925 0.696 6.910) 9.807 7.727 ( 5.241 1.919 9.484) 11.004 8.828 ( -4.145 -7.306 -25.716) 27.053 ======================= Grid point 856 (184/220) ======================= q-point: ( 0.58 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.941 ( 6.030 21.499 7.089) 23.427 5.996 ( -11.474 5.493 13.896) 18.839 6.537 ( -7.823 -3.723 8.466) 12.113 7.398 ( 17.261 -2.414 -3.642) 17.806 7.861 ( -2.226 1.016 8.111) 8.472 8.524 ( -3.579 -7.434 -19.859) 21.505 ======================= Grid point 857 (185/220) ======================= q-point: ( 0.63 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.182 ( 4.423 19.558 4.546) 20.561 6.031 ( 4.770 -19.094 10.816) 22.457 6.922 ( -5.745 7.489 10.610) 14.201 7.103 ( 3.598 -0.038 -5.691) 6.733 7.924 ( -0.604 -0.994 -1.797) 2.140 8.325 ( -3.464 -2.055 -10.237) 11.001 ======================= Grid point 858 (186/220) ======================= q-point: (-0.32 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.379 ( 3.619 14.402 3.026) 15.155 5.833 ( 9.822 -19.737 9.105) 23.852 6.599 ( 15.735 -14.399 -9.350) 23.289 7.491 ( -12.615 8.644 8.244) 17.373 7.831 ( 6.185 -2.812 1.411) 6.939 8.349 ( -13.193 8.481 -8.701) 17.935 ======================= Grid point 859 (187/220) ======================= q-point: (-0.26 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.428 ( 8.887 -11.053 8.113) 16.339 5.587 ( 11.518 -6.296 -3.205) 13.512 6.204 ( 9.673 -9.497 -5.052) 14.466 7.484 ( 11.307 -2.985 -4.585) 12.561 7.888 ( 2.320 -3.038 11.417) 12.040 8.644 ( -26.317 17.486 -5.859) 32.135 ======================= Grid point 860 (188/220) ======================= q-point: (-0.21 0.32 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.086 ( 17.664 -24.280 0.000) 30.025 5.319 ( 11.697 -16.299 0.000) 20.062 6.127 ( 2.800 9.817 -0.000) 10.209 7.229 ( 19.307 -5.430 -0.000) 20.056 7.872 ( 3.383 -4.059 0.000) 5.284 9.133 ( -28.939 16.255 0.000) 33.191 ======================= Grid point 873 (189/220) ======================= q-point: ( 0.47 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.362 ( 0.000 20.144 12.456) 23.684 4.494 ( 0.000 24.287 11.291) 26.783 7.047 ( -0.000 -18.495 5.737) 19.365 7.604 ( 0.000 -0.947 17.135) 17.161 7.779 ( 0.000 2.658 2.397) 3.580 8.879 ( -0.000 -1.763 -24.827) 24.889 ======================= Grid point 874 (190/220) ======================= q-point: ( 0.53 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.636 ( 10.727 21.985 9.220) 26.142 5.049 ( -19.539 26.014 10.292) 34.123 6.893 ( 0.610 -19.337 6.461) 20.397 7.709 ( 7.188 -0.467 5.062) 8.803 7.837 ( 0.037 1.685 6.805) 7.010 8.591 ( -2.567 -5.401 -20.471) 21.327 ======================= Grid point 875 (191/220) ======================= q-point: ( 0.58 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.858 ( 9.285 21.837 6.251) 24.538 5.709 ( -23.746 25.158 9.803) 35.957 6.750 ( 1.101 -18.023 7.861) 19.693 7.560 ( 13.352 -3.786 -4.990) 14.749 7.929 ( -0.995 0.123 4.476) 4.587 8.369 ( -2.829 -5.879 -11.983) 13.644 ======================= Grid point 876 (192/220) ======================= q-point: ( 0.63 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.064 ( 7.175 20.913 3.676) 22.413 6.299 ( -13.735 6.243 12.814) 19.794 6.696 ( -8.662 -0.668 4.416) 9.746 7.231 ( 13.254 -10.691 -10.134) 19.816 7.952 ( 1.270 -0.169 0.253) 1.306 8.245 ( -0.627 -3.866 -4.574) 6.022 ======================= Grid point 877 (193/220) ======================= q-point: (-0.32 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.253 ( 5.214 19.316 1.596) 20.071 6.297 ( 8.717 -20.634 11.008) 24.959 6.805 ( 8.599 -15.417 -11.456) 21.044 7.157 ( -22.190 20.662 3.688) 30.544 7.934 ( 2.942 1.180 2.691) 4.158 8.163 ( 0.159 -2.487 -4.957) 5.548 ======================= Grid point 878 (194/220) ======================= q-point: (-0.26 0.37 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.415 ( 4.034 16.027 -0.000) 16.527 5.983 ( 13.625 -22.736 0.000) 26.506 6.439 ( 9.182 -17.432 0.000) 19.702 7.516 ( -2.765 6.806 -0.000) 7.346 8.045 ( 3.020 -4.592 0.000) 5.496 8.127 ( -17.199 15.108 0.000) 22.892 ======================= Grid point 893 (195/220) ======================= q-point: ( 0.53 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.592 ( 0.000 20.384 7.648) 21.772 4.704 ( -0.000 23.916 7.092) 24.946 7.178 ( -0.000 -16.775 6.126) 17.859 7.824 ( 0.000 2.752 1.548) 3.157 7.828 ( -0.000 -1.786 0.058) 1.787 8.459 ( -0.000 -4.244 -9.376) 10.292 ======================= Grid point 894 (196/220) ======================= q-point: ( 0.58 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.795 ( 12.041 21.873 4.706) 25.408 5.229 ( -21.460 26.485 5.434) 34.518 7.064 ( 1.333 -16.726 8.512) 18.814 7.660 ( 8.005 -5.451 -8.714) 13.028 7.900 ( -3.460 1.912 -1.000) 4.077 8.351 ( 0.124 -5.162 -1.006) 5.261 ======================= Grid point 895 (197/220) ======================= q-point: ( 0.63 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.954 ( 10.078 21.593 2.126) 23.924 5.865 ( -26.536 27.234 3.651) 38.199 6.944 ( 4.193 -16.941 8.045) 19.217 7.360 ( 7.421 -11.363 -9.724) 16.696 7.931 ( -0.213 2.459 -1.193) 2.742 8.288 ( 1.370 -4.883 0.652) 5.114 ======================= Grid point 896 (198/220) ======================= q-point: (-0.32 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.106 ( 7.569 20.753 -0.000) 22.090 6.505 ( -27.895 23.885 0.000) 36.724 6.715 ( 8.535 -19.067 0.000) 20.890 7.075 ( 6.482 -12.343 0.000) 13.942 7.943 ( 1.791 2.560 -0.000) 3.125 8.214 ( 2.309 -4.893 0.000) 5.410 ======================= Grid point 913 (199/220) ======================= q-point: ( 0.58 0.47 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.708 ( 0.000 20.522 2.578) 20.683 4.813 ( -0.000 23.842 2.428) 23.965 7.330 ( -0.000 -12.531 6.630) 14.177 7.662 ( 0.000 -6.697 -9.291) 11.453 7.848 ( -0.000 2.803 0.535) 2.853 8.415 ( -0.000 -4.408 1.184) 4.564 ======================= Grid point 914 (200/220) ======================= q-point: (-0.37 -0.53 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.848 ( 12.470 21.845 -0.000) 25.154 5.291 ( -22.151 26.750 -0.000) 34.731 7.221 ( 2.827 -13.811 0.000) 14.097 7.473 ( 2.803 -10.693 0.000) 11.054 7.889 ( -0.340 3.146 -0.000) 3.164 8.365 ( 1.003 -4.786 0.000) 4.890 ======================= Grid point 1219 (201/220) ======================= q-point: ( 0.47 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.533 ( 0.000 23.819 17.164) 29.359 4.797 ( 0.000 26.468 13.912) 29.902 6.489 ( -0.000 -18.754 3.908) 19.157 7.132 ( 0.000 2.646 23.876) 24.022 7.786 ( 0.000 3.470 3.156) 4.691 9.412 ( -0.000 -8.120 -29.453) 30.552 ======================= Grid point 1220 (202/220) ======================= q-point: ( 0.53 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.918 ( 9.793 24.639 13.334) 29.678 5.328 ( -13.550 21.525 14.125) 29.094 6.327 ( -0.525 -16.683 4.469) 17.279 7.418 ( -2.306 2.497 17.728) 18.051 7.812 ( 8.732 3.417 2.893) 9.813 8.984 ( -3.352 -11.738 -28.422) 30.933 ======================= Grid point 1221 (203/220) ======================= q-point: ( 0.58 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.202 ( 10.153 22.976 9.238) 26.764 5.769 ( -7.026 -0.499 11.866) 13.799 6.328 ( -8.515 2.561 9.700) 13.159 7.569 ( 6.424 -0.160 0.924) 6.492 7.775 ( 5.627 2.242 7.778) 9.858 8.602 ( -6.333 -11.880 -23.198) 26.822 ======================= Grid point 1222 (204/220) ======================= q-point: ( 0.63 0.32 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.408 ( 7.858 13.960 6.198) 17.177 5.775 ( 4.133 -10.924 8.548) 14.474 6.757 ( -13.437 13.753 16.230) 25.161 7.291 ( 15.161 -7.797 -12.168) 20.945 7.893 ( -4.181 1.654 2.962) 5.384 8.362 ( -5.490 -5.390 -12.277) 14.488 ======================= Grid point 1239 (205/220) ======================= q-point: ( 0.53 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.875 ( 0.000 24.247 12.795) 27.416 5.079 ( -0.000 25.795 10.810) 27.969 6.598 ( -0.000 -19.934 5.954) 20.804 7.591 ( 0.000 -0.318 15.561) 15.564 7.851 ( 0.000 3.655 2.537) 4.449 8.764 ( -0.000 -8.532 -26.370) 27.716 ======================= Grid point 1240 (206/220) ======================= q-point: ( 0.58 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.172 ( 13.355 24.342 9.058) 29.205 5.615 ( -18.088 21.374 11.009) 30.087 6.463 ( -0.669 -16.364 7.400) 17.971 7.671 ( 4.895 -3.205 1.594) 6.064 7.890 ( 4.418 2.793 4.700) 7.029 8.411 ( -4.799 -9.924 -19.256) 22.188 ======================= Grid point 1241 (207/220) ======================= q-point: ( 0.63 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.374 ( 12.318 22.238 5.943) 26.107 6.039 ( -6.184 -5.596 12.440) 14.977 6.537 ( -14.509 9.028 7.538) 18.677 7.399 ( 11.735 -10.980 -14.482) 21.633 7.939 ( 2.148 0.693 5.028) 5.511 8.238 ( -4.744 -4.701 -7.748) 10.230 ======================= Grid point 1242 (208/220) ======================= q-point: (-0.32 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.532 ( 9.921 17.008 4.248) 20.143 6.005 ( 5.338 -17.249 11.895) 21.622 6.906 ( 7.681 -15.656 -19.392) 26.080 7.057 ( -19.453 17.598 9.402) 27.866 7.950 ( 4.342 -0.147 3.146) 5.364 8.188 ( -3.323 -0.497 -5.115) 6.120 ======================= Grid point 1243 (209/220) ======================= q-point: (-0.26 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.607 ( 8.334 0.842 7.431) 11.197 5.843 ( 10.239 -11.062 1.873) 15.189 6.424 ( 8.613 -14.584 -11.633) 20.548 7.528 ( -11.364 10.664 4.236) 16.149 7.945 ( 3.845 -1.283 8.190) 9.138 8.196 ( -9.734 6.766 -8.937) 14.846 ======================= Grid point 1244 (210/220) ======================= q-point: (-0.21 0.37 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.438 ( 13.218 -24.771 0.000) 28.077 5.557 ( 9.653 -10.702 0.000) 14.412 6.235 ( 6.294 6.716 -0.000) 9.205 7.582 ( 10.301 0.843 -0.000) 10.336 7.943 ( 2.739 -4.312 0.000) 5.108 8.493 ( -25.573 14.952 0.000) 29.623 ======================= Grid point 1259 (211/220) ======================= q-point: ( 0.58 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.111 ( 0.000 24.584 7.885) 25.817 5.285 ( -0.000 25.812 7.116) 26.775 6.765 ( -0.000 -18.953 8.767) 20.882 7.746 ( 0.000 -5.793 -5.471) 7.968 7.899 ( -0.000 3.800 1.643) 4.140 8.324 ( -0.000 -7.397 -8.407) 11.198 ======================= Grid point 1260 (212/220) ======================= q-point: ( 0.63 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.329 ( 15.412 24.296 4.691) 29.152 5.820 ( -21.857 23.672 6.667) 32.902 6.662 ( 0.615 -17.357 9.969) 20.026 7.460 ( 5.809 -12.279 -16.285) 21.207 7.962 ( -0.099 3.394 1.028) 3.548 8.227 ( -0.664 -5.409 0.513) 5.474 ======================= Grid point 1261 (213/220) ======================= q-point: ( 0.68 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.468 ( 13.615 22.606 2.127) 26.475 6.341 ( -11.846 1.076 13.298) 17.842 6.611 ( -9.254 -0.508 -2.732) 9.662 7.058 ( 5.619 -13.447 -10.787) 18.131 7.998 ( 2.121 3.272 0.816) 3.984 8.178 ( 0.631 -4.587 -0.043) 4.631 ======================= Grid point 1262 (214/220) ======================= q-point: (-0.26 0.42 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.582 ( 10.924 19.595 -0.000) 22.434 6.234 ( 8.403 -23.018 0.000) 24.503 6.581 ( 1.460 -15.090 0.000) 15.160 7.166 ( -20.449 18.669 0.000) 27.689 8.019 ( 2.274 4.379 -0.000) 4.934 8.102 ( 1.998 -4.890 0.000) 5.283 ======================= Grid point 1279 (215/220) ======================= q-point: ( 0.63 0.47 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.231 ( 0.000 24.766 2.662) 24.908 5.396 ( -0.000 26.295 2.550) 26.418 6.991 ( -0.000 -17.088 10.066) 19.832 7.450 ( 0.000 -11.967 -13.818) 18.279 7.925 ( -0.000 3.881 0.569) 3.922 8.304 ( -0.000 -5.183 1.550) 5.410 ======================= Grid point 1280 (216/220) ======================= q-point: (-0.32 -0.53 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.383 ( 16.104 24.379 -0.000) 29.218 5.899 ( -23.730 25.583 -0.000) 34.894 6.845 ( 2.868 -19.083 0.000) 19.298 7.183 ( 2.545 -14.350 0.000) 14.574 7.971 ( 0.624 4.075 -0.000) 4.122 8.251 ( 0.824 -5.166 0.000) 5.231 ======================= Grid point 1626 (217/220) ======================= q-point: ( 0.63 0.42 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.682 ( 0.000 25.126 8.160) 26.418 5.772 ( -0.000 11.089 9.119) 14.357 6.395 ( -0.000 -8.099 7.567) 11.084 7.541 ( 0.000 -12.806 -15.747) 20.297 7.995 ( 0.000 4.521 1.787) 4.861 8.150 ( -0.000 -7.114 -2.065) 7.408 ======================= Grid point 1627 (218/220) ======================= q-point: ( 0.68 0.42 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 3430 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.810 ( 12.879 8.251 8.299) 17.401 6.064 ( -0.930 0.559 10.426) 10.482 6.547 ( -15.627 12.324 0.447) 19.906 7.117 ( 4.264 -16.421 -18.122) 24.825 8.039 ( 3.421 2.082 3.124) 5.079 8.125 ( -2.749 -2.333 0.128) 3.607 ======================= Grid point 1646 (219/220) ======================= q-point: ( 0.68 0.47 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.807 ( 0.000 25.308 2.757) 25.458 5.942 ( -0.000 18.832 4.700) 19.410 6.578 ( -0.000 -17.617 7.733) 19.239 7.128 ( 0.000 -15.556 -14.896) 21.538 8.022 ( -0.000 4.642 0.621) 4.684 8.185 ( -0.000 -5.167 1.781) 5.466 ======================= Grid point 1647 (220/220) ======================= q-point: (-0.26 0.47 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1810 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.911 ( 17.741 19.975 -0.000) 26.716 6.360 ( -19.232 10.336 0.000) 21.834 6.362 ( 2.836 -23.146 0.000) 23.319 6.910 ( -2.206 -3.801 0.000) 4.395 8.072 ( 1.434 4.754 -0.000) 4.965 8.133 ( 0.701 -5.073 0.000) 5.121 =================== 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 3/41154 10.0 5128.675 5128.675 5128.675 -0.000 -0.000 0.000 3/41154 20.0 1453.775 1453.775 1453.775 -0.000 -0.000 0.000 3/41154 30.0 631.704 631.704 631.704 -0.000 -0.000 0.000 3/41154 40.0 327.950 327.950 327.950 -0.000 -0.000 0.000 3/41154 50.0 206.610 206.610 206.610 -0.000 -0.000 0.000 3/41154 60.0 149.799 149.799 149.799 -0.000 -0.000 0.000 3/41154 70.0 118.413 118.413 118.413 -0.000 -0.000 0.000 3/41154 80.0 98.696 98.696 98.696 -0.000 -0.000 0.000 3/41154 90.0 85.115 85.115 85.115 -0.000 -0.000 0.000 3/41154 100.0 75.125 75.125 75.125 -0.000 -0.000 0.000 3/41154 110.0 67.419 67.419 67.419 -0.000 -0.000 0.000 3/41154 120.0 61.261 61.261 61.261 -0.000 -0.000 0.000 3/41154 130.0 56.206 56.206 56.206 -0.000 -0.000 0.000 3/41154 140.0 51.967 51.967 51.967 -0.000 -0.000 0.000 3/41154 150.0 48.354 48.354 48.354 -0.000 -0.000 0.000 3/41154 160.0 45.230 45.230 45.230 -0.000 -0.000 0.000 3/41154 170.0 42.500 42.500 42.500 -0.000 -0.000 0.000 3/41154 180.0 40.090 40.090 40.090 -0.000 -0.000 0.000 3/41154 190.0 37.945 37.945 37.945 -0.000 -0.000 0.000 3/41154 200.0 36.023 36.023 36.023 -0.000 -0.000 0.000 3/41154 210.0 34.290 34.290 34.290 -0.000 -0.000 0.000 3/41154 220.0 32.719 32.719 32.719 -0.000 -0.000 0.000 3/41154 230.0 31.287 31.287 31.287 -0.000 -0.000 0.000 3/41154 240.0 29.976 29.976 29.976 -0.000 -0.000 0.000 3/41154 250.0 28.772 28.772 28.772 -0.000 -0.000 0.000 3/41154 260.0 27.662 27.662 27.662 -0.000 -0.000 0.000 3/41154 270.0 26.635 26.635 26.635 -0.000 -0.000 0.000 3/41154 280.0 25.682 25.682 25.682 -0.000 -0.000 0.000 3/41154 290.0 24.795 24.795 24.795 -0.000 -0.000 0.000 3/41154 300.0 23.967 23.967 23.967 -0.000 -0.000 0.000 3/41154 310.0 23.194 23.194 23.194 -0.000 -0.000 0.000 3/41154 320.0 22.468 22.468 22.468 -0.000 -0.000 0.000 3/41154 330.0 21.787 21.787 21.787 -0.000 -0.000 0.000 3/41154 340.0 21.146 21.146 21.146 -0.000 -0.000 0.000 3/41154 350.0 20.542 20.542 20.542 -0.000 -0.000 0.000 3/41154 360.0 19.972 19.972 19.972 -0.000 -0.000 0.000 3/41154 370.0 19.432 19.432 19.432 -0.000 -0.000 0.000 3/41154 380.0 18.921 18.921 18.921 -0.000 -0.000 0.000 3/41154 390.0 18.436 18.436 18.436 -0.000 -0.000 0.000 3/41154 400.0 17.975 17.975 17.975 -0.000 -0.000 0.000 3/41154 410.0 17.537 17.537 17.537 -0.000 -0.000 0.000 3/41154 420.0 17.120 17.120 17.120 -0.000 -0.000 0.000 3/41154 430.0 16.722 16.722 16.722 -0.000 -0.000 0.000 3/41154 440.0 16.342 16.342 16.342 -0.000 -0.000 0.000 3/41154 450.0 15.979 15.979 15.979 -0.000 -0.000 0.000 3/41154 460.0 15.632 15.632 15.632 -0.000 -0.000 0.000 3/41154 470.0 15.299 15.299 15.299 -0.000 -0.000 0.000 3/41154 480.0 14.981 14.981 14.981 -0.000 -0.000 0.000 3/41154 490.0 14.675 14.675 14.675 -0.000 -0.000 0.000 3/41154 500.0 14.382 14.382 14.382 -0.000 -0.000 0.000 3/41154 510.0 14.100 14.100 14.100 -0.000 -0.000 0.000 3/41154 520.0 13.829 13.829 13.829 -0.000 -0.000 0.000 3/41154 530.0 13.568 13.568 13.568 -0.000 -0.000 0.000 3/41154 540.0 13.317 13.317 13.317 -0.000 -0.000 0.000 3/41154 550.0 13.075 13.075 13.075 -0.000 -0.000 0.000 3/41154 560.0 12.842 12.842 12.842 -0.000 -0.000 0.000 3/41154 570.0 12.617 12.617 12.617 -0.000 -0.000 0.000 3/41154 580.0 12.399 12.399 12.399 -0.000 -0.000 0.000 3/41154 590.0 12.189 12.189 12.189 -0.000 -0.000 0.000 3/41154 600.0 11.986 11.986 11.986 -0.000 -0.000 0.000 3/41154 610.0 11.790 11.790 11.790 -0.000 -0.000 0.000 3/41154 620.0 11.600 11.600 11.600 -0.000 -0.000 0.000 3/41154 630.0 11.416 11.416 11.416 -0.000 -0.000 0.000 3/41154 640.0 11.238 11.238 11.238 -0.000 -0.000 0.000 3/41154 650.0 11.065 11.065 11.065 -0.000 -0.000 0.000 3/41154 660.0 10.897 10.897 10.897 -0.000 -0.000 0.000 3/41154 670.0 10.735 10.735 10.735 -0.000 -0.000 0.000 3/41154 680.0 10.577 10.577 10.577 -0.000 -0.000 0.000 3/41154 690.0 10.424 10.424 10.424 -0.000 -0.000 0.000 3/41154 700.0 10.275 10.275 10.275 -0.000 -0.000 0.000 3/41154 710.0 10.130 10.130 10.130 -0.000 -0.000 0.000 3/41154 720.0 9.989 9.989 9.989 -0.000 -0.000 0.000 3/41154 730.0 9.853 9.853 9.853 -0.000 -0.000 0.000 3/41154 740.0 9.720 9.720 9.720 -0.000 -0.000 0.000 3/41154 750.0 9.590 9.590 9.590 -0.000 -0.000 0.000 3/41154 760.0 9.464 9.464 9.464 -0.000 -0.000 0.000 3/41154 770.0 9.341 9.341 9.341 -0.000 -0.000 0.000 3/41154 780.0 9.221 9.221 9.221 -0.000 -0.000 0.000 3/41154 790.0 9.105 9.105 9.105 -0.000 -0.000 0.000 3/41154 800.0 8.991 8.991 8.991 -0.000 -0.000 0.000 3/41154 810.0 8.880 8.880 8.880 -0.000 -0.000 0.000 3/41154 820.0 8.772 8.772 8.772 -0.000 -0.000 0.000 3/41154 830.0 8.666 8.666 8.666 -0.000 -0.000 0.000 3/41154 840.0 8.563 8.563 8.563 -0.000 -0.000 0.000 3/41154 850.0 8.462 8.462 8.462 -0.000 -0.000 0.000 3/41154 860.0 8.364 8.364 8.364 -0.000 -0.000 0.000 3/41154 870.0 8.268 8.268 8.268 -0.000 -0.000 0.000 3/41154 880.0 8.174 8.174 8.174 -0.000 -0.000 0.000 3/41154 890.0 8.082 8.082 8.082 -0.000 -0.000 0.000 3/41154 900.0 7.992 7.992 7.992 -0.000 -0.000 0.000 3/41154 910.0 7.904 7.904 7.904 -0.000 -0.000 0.000 3/41154 920.0 7.819 7.819 7.819 -0.000 -0.000 0.000 3/41154 930.0 7.735 7.735 7.735 -0.000 -0.000 0.000 3/41154 940.0 7.652 7.652 7.652 -0.000 -0.000 0.000 3/41154 950.0 7.572 7.572 7.572 -0.000 -0.000 0.000 3/41154 960.0 7.493 7.493 7.493 -0.000 -0.000 0.000 3/41154 970.0 7.416 7.416 7.416 -0.000 -0.000 0.000 3/41154 980.0 7.340 7.340 7.340 -0.000 -0.000 0.000 3/41154 990.0 7.266 7.266 7.266 -0.000 -0.000 0.000 3/41154 1000.0 7.193 7.193 7.193 -0.000 -0.000 0.000 3/41154 Thermal conductivity related properties were written into "kappa-m191919.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:36:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|