----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:45:18]------------------------- Compiled with OpenMP support (max 48 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 2.725423274999999 2.725423274999999 b 2.725423274999999 0.000000000000000 2.725423274999999 c 2.725423274999999 2.725423274999999 0.000000000000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *2 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.450846549999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.450846549999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.450846549999999 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 *5 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 2 6 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 2 7 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 2 8 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.901693099999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.901693099999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.901693099999997 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 *33 Se 0.25000000000000 0.00000000000000 0.00000000000000 78.960 > 2 34 Se 0.75000000000000 0.00000000000000 0.00000000000000 78.960 > 2 35 Se 0.25000000000000 0.50000000000000 0.00000000000000 78.960 > 2 36 Se 0.75000000000000 0.50000000000000 0.00000000000000 78.960 > 2 37 Se 0.25000000000000 0.00000000000000 0.50000000000000 78.960 > 2 38 Se 0.75000000000000 0.00000000000000 0.50000000000000 78.960 > 2 39 Se 0.25000000000000 0.50000000000000 0.50000000000000 78.960 > 2 40 Se 0.75000000000000 0.50000000000000 0.50000000000000 78.960 > 2 41 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 > 2 42 Se 0.75000000000000 0.25000000000000 0.25000000000000 78.960 > 2 43 Se 0.25000000000000 0.75000000000000 0.25000000000000 78.960 > 2 44 Se 0.75000000000000 0.75000000000000 0.25000000000000 78.960 > 2 45 Se 0.25000000000000 0.25000000000000 0.75000000000000 78.960 > 2 46 Se 0.75000000000000 0.25000000000000 0.75000000000000 78.960 > 2 47 Se 0.25000000000000 0.75000000000000 0.75000000000000 78.960 > 2 48 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 > 2 49 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 2 50 Se 0.50000000000000 0.00000000000000 0.25000000000000 78.960 > 2 51 Se 0.00000000000000 0.50000000000000 0.25000000000000 78.960 > 2 52 Se 0.50000000000000 0.50000000000000 0.25000000000000 78.960 > 2 53 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 2 54 Se 0.50000000000000 0.00000000000000 0.75000000000000 78.960 > 2 55 Se 0.00000000000000 0.50000000000000 0.75000000000000 78.960 > 2 56 Se 0.50000000000000 0.50000000000000 0.75000000000000 78.960 > 2 57 Se 0.00000000000000 0.25000000000000 0.00000000000000 78.960 > 2 58 Se 0.50000000000000 0.25000000000000 0.00000000000000 78.960 > 2 59 Se 0.00000000000000 0.75000000000000 0.00000000000000 78.960 > 2 60 Se 0.50000000000000 0.75000000000000 0.00000000000000 78.960 > 2 61 Se 0.00000000000000 0.25000000000000 0.50000000000000 78.960 > 2 62 Se 0.50000000000000 0.25000000000000 0.50000000000000 78.960 > 2 63 Se 0.00000000000000 0.75000000000000 0.50000000000000 78.960 > 2 64 Se 0.50000000000000 0.75000000000000 0.50000000000000 78.960 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7065195 0.0000000 0.0000000 0.0000000 6.7065195 0.0000000 0.0000000 0.0000000 6.7065195 -------------------------- Born effective charges -------------------------- 1 Mg 2.4310664 0.0000000 0.0000000 0.0000000 2.4310664 0.0000000 0.0000000 0.0000000 2.4310664 2 Se -2.4310664 0.0000000 0.0000000 0.0000000 -2.4310664 0.0000000 0.0000000 0.0000000 -2.4310664 ---------------------------------------------------------------------------- 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: 0.005 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- 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 23:45:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:45:21]------------------------- Compiled with OpenMP support (max 48 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 2.725423274999999 2.725423274999999 b 2.725423274999999 0.000000000000000 2.725423274999999 c 2.725423274999999 2.725423274999999 0.000000000000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.901693099999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.901693099999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.901693099999997 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 33 Se 0.25000000000000 0.00000000000000 0.00000000000000 78.960 > 33 34 Se 0.75000000000000 0.00000000000000 0.00000000000000 78.960 > 33 35 Se 0.25000000000000 0.50000000000000 0.00000000000000 78.960 > 33 36 Se 0.75000000000000 0.50000000000000 0.00000000000000 78.960 > 33 37 Se 0.25000000000000 0.00000000000000 0.50000000000000 78.960 > 33 38 Se 0.75000000000000 0.00000000000000 0.50000000000000 78.960 > 33 39 Se 0.25000000000000 0.50000000000000 0.50000000000000 78.960 > 33 40 Se 0.75000000000000 0.50000000000000 0.50000000000000 78.960 > 33 41 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 > 33 42 Se 0.75000000000000 0.25000000000000 0.25000000000000 78.960 > 33 43 Se 0.25000000000000 0.75000000000000 0.25000000000000 78.960 > 33 44 Se 0.75000000000000 0.75000000000000 0.25000000000000 78.960 > 33 45 Se 0.25000000000000 0.25000000000000 0.75000000000000 78.960 > 33 46 Se 0.75000000000000 0.25000000000000 0.75000000000000 78.960 > 33 47 Se 0.25000000000000 0.75000000000000 0.75000000000000 78.960 > 33 48 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 > 33 49 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 33 50 Se 0.50000000000000 0.00000000000000 0.25000000000000 78.960 > 33 51 Se 0.00000000000000 0.50000000000000 0.25000000000000 78.960 > 33 52 Se 0.50000000000000 0.50000000000000 0.25000000000000 78.960 > 33 53 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 33 54 Se 0.50000000000000 0.00000000000000 0.75000000000000 78.960 > 33 55 Se 0.00000000000000 0.50000000000000 0.75000000000000 78.960 > 33 56 Se 0.50000000000000 0.50000000000000 0.75000000000000 78.960 > 33 57 Se 0.00000000000000 0.25000000000000 0.00000000000000 78.960 > 33 58 Se 0.50000000000000 0.25000000000000 0.00000000000000 78.960 > 33 59 Se 0.00000000000000 0.75000000000000 0.00000000000000 78.960 > 33 60 Se 0.50000000000000 0.75000000000000 0.00000000000000 78.960 > 33 61 Se 0.00000000000000 0.25000000000000 0.50000000000000 78.960 > 33 62 Se 0.50000000000000 0.25000000000000 0.50000000000000 78.960 > 33 63 Se 0.00000000000000 0.75000000000000 0.50000000000000 78.960 > 33 64 Se 0.50000000000000 0.75000000000000 0.50000000000000 78.960 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7065195 0.0000000 0.0000000 0.0000000 6.7065195 0.0000000 0.0000000 0.0000000 6.7065195 -------------------------- Born effective charges -------------------------- 1 Mg 2.4310664 0.0000000 0.0000000 0.0000000 2.4310664 0.0000000 0.0000000 0.0000000 2.4310664 2 Se -2.4310664 0.0000000 0.0000000 0.0000000 -2.4310664 0.0000000 0.0000000 0.0000000 -2.4310664 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 23:45:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:45:22]------------------------- Compiled with OpenMP support (max 48 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 2.725423274999999 2.725423274999999 b 2.725423274999999 0.000000000000000 2.725423274999999 c 2.725423274999999 2.725423274999999 0.000000000000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.901693099999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.901693099999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.901693099999997 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 4 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 7 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 8 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 1 9 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 1 10 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 1 11 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 1 12 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 1 13 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 1 14 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 1 15 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 1 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 1 17 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 1 18 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 1 19 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 1 20 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 1 21 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 1 22 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 1 23 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 1 24 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 1 25 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 26 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 27 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 28 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 29 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 1 30 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 1 31 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 1 33 Se 0.25000000000000 0.00000000000000 0.00000000000000 78.960 > 33 34 Se 0.75000000000000 0.00000000000000 0.00000000000000 78.960 > 33 35 Se 0.25000000000000 0.50000000000000 0.00000000000000 78.960 > 33 36 Se 0.75000000000000 0.50000000000000 0.00000000000000 78.960 > 33 37 Se 0.25000000000000 0.00000000000000 0.50000000000000 78.960 > 33 38 Se 0.75000000000000 0.00000000000000 0.50000000000000 78.960 > 33 39 Se 0.25000000000000 0.50000000000000 0.50000000000000 78.960 > 33 40 Se 0.75000000000000 0.50000000000000 0.50000000000000 78.960 > 33 41 Se 0.25000000000000 0.25000000000000 0.25000000000000 78.960 > 33 42 Se 0.75000000000000 0.25000000000000 0.25000000000000 78.960 > 33 43 Se 0.25000000000000 0.75000000000000 0.25000000000000 78.960 > 33 44 Se 0.75000000000000 0.75000000000000 0.25000000000000 78.960 > 33 45 Se 0.25000000000000 0.25000000000000 0.75000000000000 78.960 > 33 46 Se 0.75000000000000 0.25000000000000 0.75000000000000 78.960 > 33 47 Se 0.25000000000000 0.75000000000000 0.75000000000000 78.960 > 33 48 Se 0.75000000000000 0.75000000000000 0.75000000000000 78.960 > 33 49 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 33 50 Se 0.50000000000000 0.00000000000000 0.25000000000000 78.960 > 33 51 Se 0.00000000000000 0.50000000000000 0.25000000000000 78.960 > 33 52 Se 0.50000000000000 0.50000000000000 0.25000000000000 78.960 > 33 53 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 33 54 Se 0.50000000000000 0.00000000000000 0.75000000000000 78.960 > 33 55 Se 0.00000000000000 0.50000000000000 0.75000000000000 78.960 > 33 56 Se 0.50000000000000 0.50000000000000 0.75000000000000 78.960 > 33 57 Se 0.00000000000000 0.25000000000000 0.00000000000000 78.960 > 33 58 Se 0.50000000000000 0.25000000000000 0.00000000000000 78.960 > 33 59 Se 0.00000000000000 0.75000000000000 0.00000000000000 78.960 > 33 60 Se 0.50000000000000 0.75000000000000 0.00000000000000 78.960 > 33 61 Se 0.00000000000000 0.25000000000000 0.50000000000000 78.960 > 33 62 Se 0.50000000000000 0.25000000000000 0.50000000000000 78.960 > 33 63 Se 0.00000000000000 0.75000000000000 0.50000000000000 78.960 > 33 64 Se 0.50000000000000 0.75000000000000 0.50000000000000 78.960 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7065195 0.0000000 0.0000000 0.0000000 6.7065195 0.0000000 0.0000000 0.0000000 6.7065195 -------------------------- Born effective charges -------------------------- 1 Mg 2.4310664 0.0000000 0.0000000 0.0000000 2.4310664 0.0000000 0.0000000 0.0000000 2.4310664 2 Se -2.4310664 0.0000000 0.0000000 0.0000000 -2.4310664 0.0000000 0.0000000 0.0000000 -2.4310664 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 16 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.21, Number of G-points: 307, Lambda: 0.33 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/145) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 5.736 ( 0.000 0.000 0.000) 0.000 5.736 ( 0.000 0.000 0.000) 0.000 5.736 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/145) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -17.672 17.672 17.672) 30.610 0.618 ( -17.672 17.672 17.672) 30.610 1.052 ( -30.261 30.261 30.261) 52.413 5.700 ( 2.007 -2.007 -2.007) 3.477 5.700 ( 2.007 -2.007 -2.007) 3.477 9.169 ( 1.828 -1.828 -1.828) 3.165 ======================= Grid point 2 (3/145) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -16.441 16.441 16.441) 28.476 1.207 ( -16.441 16.441 16.441) 28.476 2.070 ( -28.717 28.717 28.717) 49.740 5.611 ( 2.938 -2.938 -2.938) 5.089 5.611 ( 2.938 -2.938 -2.938) 5.089 9.094 ( 2.183 -2.183 -2.183) 3.781 ======================= Grid point 3 (4/145) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -14.669 14.669 14.669) 25.407 1.743 ( -14.669 14.669 14.669) 25.407 3.012 ( -25.787 25.787 25.787) 44.664 5.516 ( 2.305 -2.305 -2.305) 3.992 5.516 ( 2.305 -2.305 -2.305) 3.992 9.045 ( 0.328 -0.328 -0.328) 0.568 ======================= Grid point 4 (5/145) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( -12.366 12.366 12.366) 21.418 2.210 ( -12.366 12.366 12.366) 21.418 3.823 ( -21.071 21.071 21.071) 36.497 5.466 ( 0.460 -0.460 -0.460) 0.797 5.466 ( 0.460 -0.460 -0.460) 0.797 9.092 ( -3.269 3.269 3.269) 5.661 ======================= Grid point 5 (6/145) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.586 ( -9.415 9.415 9.415) 16.307 2.586 ( -9.415 9.415 9.415) 16.307 4.445 ( -14.928 14.928 14.928) 25.856 5.487 ( -1.589 1.589 1.589) 2.752 5.487 ( -1.589 1.589 1.589) 2.752 9.269 ( -6.774 6.774 6.774) 11.733 ======================= Grid point 6 (7/145) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( -6.076 6.076 6.076) 10.523 2.853 ( -6.076 6.076 6.076) 10.523 4.851 ( -8.819 8.819 8.819) 15.275 5.564 ( -2.625 2.625 2.625) 4.546 5.564 ( -2.625 2.625 2.625) 4.546 9.529 ( -7.744 7.744 7.744) 13.414 ======================= Grid point 7 (8/145) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.006 ( -2.886 2.886 2.886) 4.998 3.006 ( -2.886 2.886 2.886) 4.998 5.066 ( -3.906 3.906 3.906) 6.765 5.647 ( -1.951 1.951 1.951) 3.379 5.647 ( -1.951 1.951 1.951) 3.379 9.759 ( -5.096 5.096 5.096) 8.826 ======================= Grid point 8 (9/145) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.055 ( -0.000 0.000 0.000) 0.000 3.055 ( -0.000 0.000 0.000) 0.000 5.131 ( -0.000 0.000 0.000) 0.000 5.683 ( -0.000 0.000 0.000) 0.000 5.683 ( -0.000 0.000 0.000) 0.000 9.851 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/145) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.000 -0.000 27.905) 27.905 0.663 ( 0.000 -0.000 27.905) 27.905 1.261 ( 0.000 -0.000 53.991) 53.991 5.754 ( 0.000 -0.000 1.567) 1.567 5.754 ( 0.000 -0.000 1.567) 1.567 9.069 ( -0.000 0.000 -11.611) 11.611 ======================= Grid point 19 (11/145) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -9.712 9.712 22.598) 26.444 1.141 ( -12.325 12.325 23.523) 29.277 2.018 ( -12.905 12.905 46.878) 50.305 5.672 ( 6.946 -6.946 1.522) 9.940 5.739 ( 3.153 -3.153 2.455) 5.090 8.965 ( -3.935 3.935 -15.330) 16.309 ======================= Grid point 20 (12/145) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -12.111 12.111 17.069) 24.181 1.692 ( -12.614 12.614 21.460) 27.907 2.860 ( -17.520 17.520 37.381) 44.846 5.526 ( 5.903 -5.903 0.108) 8.349 5.679 ( 4.802 -4.802 3.710) 7.738 8.900 ( -5.690 5.690 -14.485) 16.570 ======================= Grid point 21 (13/145) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -12.296 12.296 12.761) 21.569 2.193 ( -10.079 10.079 20.014) 24.571 3.645 ( -17.679 17.679 27.802) 37.390 5.427 ( 2.417 -2.417 -0.000) 3.419 5.619 ( 4.559 -4.559 5.001) 8.160 8.914 ( -8.620 8.620 -11.000) 16.419 ======================= Grid point 22 (14/145) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( -11.067 11.067 9.537) 18.328 2.602 ( -6.555 6.555 17.676) 19.960 4.283 ( -14.770 14.770 17.748) 27.410 5.422 ( -1.186 1.186 1.629) 2.337 5.593 ( 2.903 -2.903 5.665) 6.996 9.050 ( -12.173 12.173 -7.125) 18.631 ======================= Grid point 23 (15/145) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( -8.310 8.310 7.137) 13.749 2.895 ( -2.878 2.878 14.489) 15.050 4.721 ( -10.638 10.638 7.971) 17.026 5.507 ( -3.038 3.038 3.846) 5.767 5.614 ( 0.869 -0.869 5.149) 5.293 9.289 ( -14.197 14.197 -5.420) 20.797 ======================= Grid point 24 (16/145) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( -4.491 4.491 5.158) 8.182 3.070 ( 0.333 -0.333 11.108) 11.118 4.968 ( -6.957 6.957 0.663) 9.861 5.623 ( -2.335 2.335 4.474) 5.561 5.660 ( -0.295 0.295 3.387) 3.413 9.537 ( -12.946 12.946 -7.313) 19.715 ======================= Grid point 25 (17/145) ======================= q-point: ( 0.50 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.069 ( -0.636 0.636 3.206) 3.329 3.137 ( 3.044 -3.044 7.514) 8.660 5.070 ( -3.633 3.633 -3.477) 6.203 5.689 ( 0.188 -0.188 0.835) 0.876 5.698 ( -0.136 0.136 3.216) 3.221 9.681 ( -8.675 8.675 -11.913) 17.101 ======================= Grid point 26 (18/145) ======================= q-point: (-0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.069 ( 2.728 -2.728 1.117) 4.017 3.101 ( 5.534 -5.534 3.128) 8.429 5.057 ( 0.206 -0.206 -5.819) 5.826 5.661 ( 1.840 -1.840 -1.821) 3.176 5.704 ( 2.143 -2.143 2.123) 3.701 9.652 ( -3.325 3.325 -16.824) 17.469 ======================= Grid point 27 (19/145) ======================= q-point: (-0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.953 ( 7.981 -7.981 -1.951) 11.454 2.970 ( 5.962 -5.962 -1.004) 8.490 4.917 ( 5.395 -5.395 -8.249) 11.236 5.568 ( 3.097 -3.097 -3.910) 5.870 5.664 ( 3.581 -3.581 3.250) 6.017 9.467 ( 0.640 -0.640 -19.527) 19.548 ======================= Grid point 28 (20/145) ======================= q-point: (-0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( 10.394 -10.394 -6.375) 16.022 2.769 ( 9.662 -9.662 -2.975) 13.984 4.604 ( 12.099 -12.099 -11.871) 20.825 5.449 ( 2.430 -2.430 -4.885) 5.973 5.631 ( 4.033 -4.033 6.872) 8.931 9.214 ( 1.432 -1.432 -18.546) 18.656 ======================= Grid point 29 (21/145) ======================= q-point: (-0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 12.791 -12.791 -8.799) 20.116 2.457 ( 13.714 -13.714 -4.595) 19.931 4.086 ( 19.393 -19.393 -15.263) 31.387 5.366 ( -0.318 0.318 -4.516) 4.538 5.642 ( 3.850 -3.850 10.786) 12.083 9.012 ( -0.799 0.799 -14.411) 14.456 ======================= Grid point 30 (22/145) ======================= q-point: (-0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 15.291 -15.291 -9.185) 23.494 2.041 ( 17.314 -17.314 -5.474) 25.090 3.380 ( 26.042 -26.042 -15.837) 40.090 5.368 ( -3.681 3.681 -3.115) 6.066 5.696 ( 3.244 -3.244 12.295) 13.123 8.931 ( -3.953 3.953 -9.166) 10.737 ======================= Grid point 31 (23/145) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 17.907 -17.907 -7.570) 26.432 1.550 ( 20.063 -20.063 -4.728) 28.765 2.555 ( 31.506 -31.506 -11.658) 46.056 5.455 ( -5.838 5.838 -1.396) 8.373 5.760 ( 2.424 -2.424 9.228) 9.844 8.970 ( -5.747 5.747 -4.356) 9.221 ======================= Grid point 32 (24/145) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 19.975 -19.975 0.000) 28.248 1.034 ( 21.889 -21.889 0.000) 30.956 1.706 ( 35.507 -35.507 0.000) 50.214 5.585 ( -5.745 5.745 0.000) 8.124 5.773 ( 1.580 -1.580 0.000) 2.235 9.075 ( -5.139 5.139 0.000) 7.267 ======================= Grid point 35 (25/145) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 0.000 -0.000 23.680) 23.680 1.259 ( 0.000 -0.000 23.680) 23.680 2.454 ( 0.000 -0.000 49.522) 49.522 5.805 ( 0.000 -0.000 2.781) 2.781 5.805 ( 0.000 -0.000 2.781) 2.781 8.677 ( -0.000 0.000 -22.371) 22.371 ======================= Grid point 36 (26/145) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -5.771 5.771 19.448) 21.091 1.649 ( -10.638 10.638 20.173) 25.165 3.071 ( -6.061 6.061 43.719) 44.551 5.732 ( 8.119 -8.119 3.242) 11.931 5.808 ( 2.664 -2.664 3.453) 5.110 8.495 ( -7.927 7.927 -25.173) 27.556 ======================= Grid point 37 (27/145) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( -8.565 8.565 14.659) 19.016 2.151 ( -13.043 13.043 18.078) 25.828 3.694 ( -8.764 8.764 33.908) 36.102 5.571 ( 7.882 -7.882 3.045) 11.556 5.774 ( 3.980 -3.980 4.368) 7.125 8.459 ( -13.099 13.099 -23.302) 29.768 ======================= Grid point 38 (28/145) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( -9.707 9.707 10.923) 17.544 2.629 ( -10.227 10.227 17.558) 22.748 4.218 ( -9.093 9.093 20.577) 24.265 5.479 ( 3.200 -3.200 4.143) 6.135 5.736 ( 3.860 -3.860 5.018) 7.415 8.559 ( -16.846 16.846 -19.398) 30.723 ======================= Grid point 39 (29/145) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( -9.193 9.193 8.422) 15.491 3.004 ( -4.936 4.936 17.120) 18.488 4.569 ( -8.554 8.554 5.660) 13.356 5.524 ( -0.945 0.945 7.338) 7.458 5.716 ( 2.807 -2.807 4.823) 6.247 8.771 ( -19.215 19.215 -16.925) 32.014 ======================= Grid point 40 (30/145) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.905 ( -6.691 6.691 6.716) 11.604 3.242 ( 0.408 -0.408 15.293) 15.304 4.766 ( -8.528 8.528 -4.181) 12.764 5.652 ( -1.457 1.457 8.477) 8.724 5.715 ( 1.588 -1.588 3.547) 4.198 9.019 ( -19.006 19.006 -17.821) 32.249 ======================= Grid point 41 (31/145) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.083 ( -2.725 2.725 5.203) 6.475 3.338 ( 4.341 -4.341 11.124) 12.706 4.883 ( -7.416 7.416 -7.052) 12.638 5.715 ( 1.082 -1.082 1.466) 2.120 5.758 ( 0.303 -0.303 7.056) 7.069 9.200 ( -15.871 15.871 -21.504) 31.084 ======================= Grid point 42 (32/145) ======================= q-point: (-0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.147 ( 1.441 -1.441 3.483) 4.035 3.301 ( 6.968 -6.968 5.174) 11.130 4.941 ( -4.156 4.156 -6.384) 8.678 5.688 ( 1.856 -1.856 -0.798) 2.743 5.800 ( 2.313 -2.313 5.992) 6.827 9.238 ( -10.971 10.971 -25.624) 29.955 ======================= Grid point 43 (33/145) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.101 ( 5.001 -5.001 1.562) 7.242 3.143 ( 9.007 -9.007 -0.390) 12.743 4.908 ( 1.219 -1.219 -6.260) 6.493 5.607 ( 3.426 -3.426 -2.598) 5.497 5.805 ( 3.495 -3.495 7.315) 8.829 9.126 ( -6.317 6.317 -27.497) 28.912 ======================= Grid point 44 (34/145) ======================= q-point: (-0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.889 ( 10.961 -10.961 -3.475) 15.886 2.957 ( 8.224 -8.224 -0.243) 11.632 4.721 ( 8.148 -8.148 -8.196) 14.141 5.480 ( 4.276 -4.276 -3.442) 6.958 5.822 ( 3.807 -3.807 10.398) 11.709 8.930 ( -3.784 3.784 -25.214) 25.776 ======================= Grid point 45 (35/145) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 13.083 -13.083 -3.848) 18.898 2.718 ( 11.789 -11.789 -1.501) 16.740 4.346 ( 15.513 -15.513 -9.511) 23.912 5.354 ( 2.990 -2.990 -3.087) 5.236 5.864 ( 3.818 -3.818 11.649) 12.840 8.760 ( -3.933 3.933 -18.514) 19.332 ======================= Grid point 46 (36/145) ======================= q-point: (-0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 15.426 -15.426 -2.713) 21.984 2.384 ( 15.610 -15.610 -1.678) 22.139 3.810 ( 22.406 -22.406 -7.157) 32.485 5.292 ( -0.304 0.304 -1.727) 1.780 5.898 ( 3.484 -3.484 8.275) 9.631 8.707 ( -5.443 5.443 -9.082) 11.905 ======================= Grid point 47 (37/145) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 17.536 -17.536 0.000) 24.800 1.976 ( 18.713 -18.713 0.000) 26.464 3.182 ( 28.082 -28.082 0.000) 39.714 5.331 ( -3.854 3.854 0.000) 5.450 5.877 ( 2.883 -2.883 0.000) 4.077 8.795 ( -6.381 6.381 0.000) 9.024 ======================= Grid point 52 (38/145) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 0.000 -0.000 17.512) 17.512 1.734 ( 0.000 -0.000 17.512) 17.512 3.508 ( 0.000 -0.000 41.857) 41.857 5.877 ( 0.000 -0.000 3.427) 3.427 5.877 ( 0.000 -0.000 3.427) 3.427 8.060 ( -0.000 0.000 -30.922) 30.922 ======================= Grid point 53 (39/145) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -4.184 4.184 13.617) 14.847 2.047 ( -10.671 10.671 14.309) 20.797 3.980 ( -1.971 1.971 34.555) 34.667 5.807 ( 8.299 -8.299 3.178) 12.159 5.892 ( 2.161 -2.161 3.762) 4.847 7.839 ( -11.947 11.947 -31.092) 35.386 ======================= Grid point 54 (40/145) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( -7.149 7.149 10.023) 14.236 2.508 ( -14.943 14.943 12.911) 24.765 4.347 ( -1.285 1.285 21.151) 21.229 5.652 ( 7.147 -7.147 4.437) 11.039 5.873 ( 3.299 -3.299 4.164) 6.253 7.870 ( -18.953 18.953 -26.942) 38.004 ======================= Grid point 55 (41/145) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -8.907 8.907 7.664) 14.744 2.988 ( -12.848 12.848 13.709) 22.761 4.502 ( -0.889 0.889 2.550) 2.843 5.634 ( 1.740 -1.740 9.969) 10.268 5.842 ( 3.481 -3.481 4.132) 6.427 8.056 ( -21.823 21.823 -23.644) 38.879 ======================= Grid point 56 (42/145) ======================= q-point: ( 0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( -8.731 8.731 6.355) 13.887 3.374 ( -5.658 5.658 14.722) 16.756 4.512 ( -5.406 5.406 -9.961) 12.556 5.754 ( -0.014 0.014 12.011) 12.011 5.810 ( 3.073 -3.073 3.322) 5.471 8.296 ( -22.155 22.155 -23.718) 39.297 ======================= Grid point 57 (43/145) ======================= q-point: ( 0.50 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.046 ( -6.115 6.115 5.408) 10.200 3.552 ( 2.762 -2.762 10.079) 10.810 4.575 ( -10.494 10.494 -10.399) 18.121 5.776 ( 2.517 -2.517 1.808) 3.993 5.875 ( 1.053 -1.053 10.635) 10.739 8.499 ( -20.150 20.150 -26.570) 38.962 ======================= Grid point 58 (44/145) ======================= q-point: (-0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.194 ( -1.744 1.744 4.238) 4.903 3.502 ( 6.485 -6.485 1.565) 9.304 4.725 ( -9.038 9.038 -4.668) 13.607 5.731 ( 2.397 -2.397 0.062) 3.391 5.948 ( 2.631 -2.631 9.723) 10.411 8.596 ( -16.379 16.379 -29.716) 37.677 ======================= Grid point 60 (45/145) ======================= q-point: (-0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.220 ( 2.808 -2.808 2.694) 4.799 3.323 ( 7.856 -7.856 -3.047) 11.521 4.834 ( -3.223 3.223 -2.613) 5.254 5.661 ( 3.198 -3.198 -1.311) 4.709 5.991 ( 3.553 -3.553 10.811) 11.921 8.576 ( -12.110 12.110 -30.066) 34.601 ======================= Grid point 61 (46/145) ======================= q-point: (-0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.088 ( 9.311 -9.311 -3.385) 13.595 3.133 ( 6.484 -6.484 1.092) 9.234 4.790 ( 3.901 -3.901 -3.907) 6.760 5.554 ( 4.510 -4.510 -1.854) 6.642 6.038 ( 3.783 -3.783 11.748) 12.909 8.491 ( -8.750 8.750 -24.943) 27.843 ======================= Grid point 62 (47/145) ======================= q-point: (-0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( 11.294 -11.294 -1.744) 16.067 2.955 ( 9.508 -9.508 -0.006) 13.447 4.573 ( 10.808 -10.808 -3.877) 15.768 5.423 ( 4.913 -4.913 -1.372) 7.082 6.069 ( 3.893 -3.893 8.136) 9.824 8.442 ( -6.956 6.956 -13.645) 16.822 ======================= Grid point 63 (48/145) ======================= q-point: (-0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( 13.613 -13.613 0.000) 19.252 2.701 ( 12.601 -12.601 0.000) 17.821 4.226 ( 17.067 -17.067 0.000) 24.136 5.317 ( 3.177 -3.177 0.000) 4.493 6.030 ( 3.737 -3.737 0.000) 5.285 8.514 ( -6.167 6.167 0.000) 8.722 ======================= Grid point 70 (49/145) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 0.000 -0.000 10.589) 10.589 2.056 ( 0.000 -0.000 10.589) 10.589 4.335 ( 0.000 -0.000 29.004) 29.004 5.958 ( 0.000 -0.000 3.482) 3.482 5.958 ( 0.000 -0.000 3.482) 3.482 7.301 ( -0.000 0.000 -33.721) 33.721 ======================= Grid point 71 (50/145) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( -3.873 3.873 7.373) 9.185 2.302 ( -11.747 11.747 7.995) 18.437 4.585 ( 2.064 -2.064 15.743) 16.011 5.881 ( 7.883 -7.883 3.757) 11.764 5.976 ( 1.787 -1.787 3.468) 4.291 7.137 ( -15.674 15.674 -27.890) 35.626 ======================= Grid point 72 (51/145) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( -7.304 7.304 5.259) 11.591 2.742 ( -17.903 17.903 7.627) 26.443 4.562 ( 5.300 -5.300 -3.856) 8.429 5.819 ( 3.657 -3.657 10.598) 11.793 5.960 ( 2.916 -2.916 3.378) 5.331 7.285 ( -20.716 20.716 -22.613) 37.008 ======================= Grid point 73 (52/145) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.654 ( -9.478 9.478 4.387) 14.103 3.254 ( -17.083 17.083 9.400) 25.923 4.336 ( 2.722 -2.722 -15.555) 16.024 5.917 ( 1.117 -1.117 13.563) 13.654 5.922 ( 3.465 -3.465 2.864) 5.676 7.517 ( -21.299 21.299 -22.455) 37.570 ======================= Grid point 74 (53/145) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( -9.250 9.250 4.045) 13.692 3.648 ( -4.762 4.762 7.665) 10.203 4.187 ( -9.162 9.162 -15.515) 20.213 5.868 ( 3.581 -3.581 1.850) 5.391 6.042 ( 1.502 -1.502 12.716) 12.892 7.723 ( -20.219 20.219 -25.294) 38.176 ======================= Grid point 75 (54/145) ======================= q-point: ( 0.56 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( -6.205 6.205 3.473) 9.438 3.609 ( 4.613 -4.613 -5.660) 8.637 4.422 ( -14.618 14.618 -1.057) 20.699 5.802 ( 3.412 -3.412 0.615) 4.864 6.136 ( 2.618 -2.618 12.163) 12.714 7.856 ( -18.084 18.084 -28.008) 37.927 ======================= Grid point 76 (55/145) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.271 ( -1.337 1.337 2.377) 3.038 3.419 ( 5.239 -5.239 -6.433) 9.812 4.697 ( -8.218 8.218 1.093) 11.673 5.726 ( 3.365 -3.365 -0.348) 4.771 6.207 ( 3.428 -3.428 12.256) 13.180 7.923 ( -15.518 15.518 -26.483) 34.394 ======================= Grid point 77 (56/145) ======================= q-point: (-0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.230 ( 6.503 -6.503 -3.145) 9.719 3.264 ( 3.467 -3.467 1.012) 5.007 4.804 ( -0.843 0.843 -0.474) 1.283 5.637 ( 3.955 -3.955 -0.610) 5.626 6.250 ( 3.884 -3.884 8.900) 10.459 7.994 ( -12.935 12.935 -16.576) 24.686 ======================= Grid point 78 (57/145) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.041 ( 8.708 -8.708 0.000) 12.315 3.147 ( 6.997 -6.997 0.000) 9.895 4.742 ( 5.513 -5.513 0.000) 7.797 5.531 ( 4.897 -4.897 0.000) 6.925 6.212 ( 4.074 -4.074 0.000) 5.762 8.161 ( -10.081 10.081 0.000) 14.257 ======================= Grid point 87 (58/145) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 0.000 -0.000 4.357) 4.357 2.225 ( 0.000 -0.000 4.357) 4.357 4.729 ( 0.000 -0.000 1.696) 1.696 6.033 ( 0.000 -0.000 3.046) 3.046 6.033 ( 0.000 -0.000 3.046) 3.046 6.644 ( -0.000 0.000 -19.301) 19.301 ======================= Grid point 88 (59/145) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( -4.349 4.349 2.338) 6.579 2.423 ( -13.358 13.358 2.826) 19.101 4.580 ( 4.823 -4.823 -16.411) 17.772 6.014 ( 3.215 -3.215 7.521) 8.788 6.048 ( 1.591 -1.591 2.747) 3.551 6.677 ( -13.274 13.274 -10.786) 21.650 ======================= Grid point 89 (60/145) ======================= q-point: ( 0.44 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -8.373 8.373 1.759) 11.971 2.866 ( -21.161 21.161 3.402) 30.119 4.222 ( 4.948 -4.948 -22.812) 23.861 6.026 ( 2.817 -2.817 2.313) 4.607 6.089 ( 0.544 -0.544 11.290) 11.316 6.880 ( -15.026 15.026 -12.459) 24.633 ======================= Grid point 90 (61/145) ======================= q-point: ( 0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( -10.645 10.645 1.944) 15.179 3.420 ( -21.341 21.341 5.171) 30.621 3.884 ( 1.294 -1.294 -21.288) 21.367 5.973 ( 3.664 -3.664 1.611) 5.427 6.215 ( 0.507 -0.507 11.973) 11.995 7.057 ( -15.137 15.137 -17.264) 27.501 ======================= Grid point 91 (62/145) ======================= q-point: ( 0.56 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.991 ( -10.015 10.015 1.909) 14.291 3.585 ( 2.139 -2.139 -11.248) 11.648 4.022 ( -20.691 20.691 1.369) 29.294 5.897 ( 4.065 -4.065 0.763) 5.799 6.332 ( 1.664 -1.664 12.595) 12.813 7.181 ( -15.175 15.175 -21.072) 30.076 ======================= Grid point 92 (63/145) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.203 ( -6.433 6.433 1.193) 9.176 3.430 ( 2.428 -2.428 -6.038) 6.946 4.459 ( -14.611 14.611 1.913) 20.752 5.809 ( 3.968 -3.968 0.106) 5.612 6.414 ( 3.096 -3.096 10.173) 11.075 7.305 ( -15.735 15.735 -16.854) 27.915 ======================= Grid point 93 (64/145) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.299 ( -1.241 1.241 0.000) 1.754 3.327 ( 3.902 -3.902 0.000) 5.518 4.717 ( -7.067 7.067 0.000) 9.995 5.721 ( 3.723 -3.723 0.000) 5.266 6.396 ( 3.860 -3.860 0.000) 5.459 7.562 ( -15.473 15.473 0.000) 21.882 ======================= Grid point 104 (65/145) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 0.000 -0.000 0.238) 0.238 2.272 ( 0.000 -0.000 0.238) 0.238 4.372 ( -0.000 0.000 -28.130) 28.130 6.095 ( 0.000 -0.000 2.245) 2.245 6.095 ( 0.000 -0.000 2.245) 2.245 6.503 ( 0.000 -0.000 3.870) 3.870 ======================= Grid point 105 (66/145) ======================= q-point: ( 0.44 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( -5.153 5.153 -0.318) 7.295 2.450 ( -14.955 14.955 -0.005) 21.149 4.006 ( 2.077 -2.077 -28.385) 28.537 6.100 ( 1.536 -1.536 1.752) 2.791 6.152 ( -2.547 2.547 3.587) 5.084 6.609 ( -3.907 3.907 2.559) 6.090 ======================= Grid point 106 (67/145) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( -9.547 9.547 0.163) 13.502 2.913 ( -23.652 23.652 0.986) 33.463 3.679 ( 1.198 -1.198 -20.813) 20.882 6.066 ( 2.862 -2.862 1.162) 4.211 6.284 ( -4.336 4.336 5.258) 8.078 6.701 ( -4.406 4.406 -3.763) 7.279 ======================= Grid point 107 (68/145) ======================= q-point: ( 0.56 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.751 ( -11.530 11.530 0.500) 16.314 3.477 ( -5.129 5.129 -6.050) 9.446 3.509 ( -19.910 19.910 -2.697) 28.285 5.997 ( 3.847 -3.847 0.511) 5.464 6.466 ( -3.433 3.433 10.182) 11.280 6.725 ( -6.199 6.199 -11.935) 14.809 ======================= Grid point 108 (69/145) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( -10.360 10.360 0.000) 14.651 3.422 ( 0.590 -0.590 0.000) 0.835 4.056 ( -21.438 21.438 0.000) 30.318 5.906 ( 4.263 -4.263 0.000) 6.029 6.556 ( 3.054 -3.054 0.000) 4.319 6.854 ( -14.091 14.091 0.000) 19.927 ======================= Grid point 123 (70/145) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( -0.000 0.000 -0.985) 0.985 2.258 ( -0.000 0.000 -0.985) 0.985 3.710 ( -0.000 0.000 -24.779) 24.779 6.134 ( 0.000 -0.000 1.190) 1.190 6.134 ( 0.000 -0.000 1.190) 1.190 6.639 ( 0.000 -0.000 5.555) 5.555 ======================= Grid point 124 (71/145) ======================= q-point: ( 0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( -5.761 5.761 -0.473) 8.161 2.442 ( -15.978 15.978 -0.354) 22.598 3.484 ( -0.084 0.084 -13.465) 13.465 6.127 ( 1.539 -1.539 0.601) 2.258 6.194 ( -4.170 4.170 0.637) 5.931 6.683 ( 0.470 -0.470 2.314) 2.408 ======================= Grid point 125 (72/145) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( -10.051 10.051 0.000) 14.214 2.923 ( -24.563 24.563 0.000) 34.737 3.416 ( -0.493 0.493 0.000) 0.697 6.079 ( 2.898 -2.898 0.000) 4.099 6.339 ( -8.033 8.033 0.000) 11.361 6.667 ( 1.697 -1.697 0.000) 2.399 ======================= Grid point 143 (73/145) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 0.000 -0.000 0.000) 0.000 2.244 ( 0.000 -0.000 0.000) 0.000 3.401 ( 0.000 -0.000 0.000) 0.000 6.148 ( 0.000 -0.000 0.000) 0.000 6.148 ( 0.000 -0.000 0.000) 0.000 6.707 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 304 (74/145) ======================= q-point: ( 0.19 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 0.000 13.698 21.178) 25.222 1.524 ( 0.000 19.143 20.493) 28.043 2.649 ( 0.000 16.766 43.059) 46.208 5.558 ( -0.000 -14.950 1.986) 15.082 5.824 ( 0.000 1.619 2.807) 3.241 8.795 ( -0.000 5.670 -18.335) 19.192 ======================= Grid point 305 (75/145) ======================= q-point: ( 0.25 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( -3.447 15.114 16.843) 22.891 2.001 ( -5.654 17.508 18.717) 26.245 3.341 ( -7.473 17.042 34.812) 39.473 5.426 ( -0.740 -11.748 2.139) 11.964 5.829 ( 8.504 2.397 3.495) 9.501 8.696 ( -7.372 6.161 -17.479) 19.945 ======================= Grid point 306 (76/145) ======================= q-point: ( 0.31 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( -5.023 15.011 12.547) 20.198 2.454 ( -6.073 12.296 17.833) 22.496 3.977 ( -10.729 15.246 24.366) 30.679 5.373 ( -2.233 -5.447 3.198) 6.699 5.785 ( 11.346 2.777 4.204) 12.415 8.717 ( -14.688 7.448 -14.386) 21.867 ======================= Grid point 307 (77/145) ======================= q-point: ( 0.38 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( -5.353 13.712 9.207) 17.362 2.817 ( -4.019 6.297 16.597) 18.201 4.471 ( -10.339 12.172 12.657) 20.377 5.426 ( -3.489 0.044 5.143) 6.215 5.743 ( 9.864 2.745 4.532) 11.198 8.868 ( -20.699 8.833 -11.563) 25.301 ======================= Grid point 308 (78/145) ======================= q-point: ( 0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( -3.640 10.977 6.652) 13.341 3.070 ( -0.913 1.730 14.777) 14.906 4.781 ( -8.423 8.751 2.232) 12.349 5.549 ( -3.517 1.708 6.272) 7.390 5.730 ( 6.608 2.729 4.252) 8.319 9.100 ( -23.776 8.395 -11.423) 27.681 ======================= Grid point 309 (79/145) ======================= q-point: ( 0.50 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.059 ( -0.377 6.258 4.607) 7.780 3.220 ( 2.990 -0.131 11.926) 12.295 4.933 ( -7.237 4.705 -4.027) 9.525 5.660 ( -1.963 0.484 4.587) 5.013 5.746 ( 4.217 2.449 3.641) 6.085 9.306 ( -23.001 5.166 -14.503) 27.678 ======================= Grid point 310 (80/145) ======================= q-point: (-0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.124 ( 2.563 0.000 2.563) 3.625 3.271 ( 7.651 -0.000 7.651) 10.821 4.977 ( -6.482 0.000 -6.482) 9.167 5.701 ( 0.983 0.000 0.983) 1.390 5.760 ( 3.533 0.000 3.533) 4.997 9.388 ( -19.195 0.000 -19.195) 27.146 ======================= Grid point 322 (81/145) ======================= q-point: ( 0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 0.000 11.071 16.549) 19.911 1.955 ( 0.000 16.806 16.744) 23.724 3.592 ( 0.000 7.309 37.993) 38.690 5.631 ( -0.000 -16.195 3.741) 16.622 5.897 ( 0.000 1.682 3.464) 3.851 8.268 ( -0.000 13.705 -26.935) 30.222 ======================= Grid point 323 (82/145) ======================= q-point: ( 0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( -0.865 13.327 12.465) 18.268 2.392 ( -8.312 16.815 15.139) 24.104 4.073 ( -3.303 6.452 27.485) 28.424 5.508 ( 0.014 -11.725 4.542) 12.574 5.914 ( 7.632 2.382 3.784) 8.845 8.202 ( -10.768 15.694 -24.755) 31.226 ======================= Grid point 324 (83/145) ======================= q-point: ( 0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( -3.206 13.591 9.205) 16.725 2.836 ( -8.828 11.748 15.258) 21.184 4.418 ( -4.472 5.682 12.131) 14.122 5.493 ( -1.391 -3.995 7.539) 8.644 5.881 ( 10.126 2.419 4.076) 11.180 8.297 ( -19.549 15.943 -21.533) 33.167 ======================= Grid point 325 (84/145) ======================= q-point: ( 0.44 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.771 ( -4.444 12.193 7.135) 14.810 3.190 ( -5.245 4.414 15.582) 17.023 4.598 ( -5.458 7.509 -2.347) 9.575 5.600 ( -2.303 -0.429 9.904) 10.177 5.843 ( 9.062 2.218 4.153) 10.212 8.496 ( -24.732 14.970 -20.441) 35.406 ======================= Grid point 326 (85/145) ======================= q-point: ( 0.50 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( -3.184 8.908 5.738) 11.064 3.404 ( 0.152 -1.480 13.379) 13.462 4.695 ( -7.539 8.603 -8.855) 14.466 5.716 ( -0.846 -1.371 7.091) 7.272 5.830 ( 6.397 2.348 5.191) 8.566 8.704 ( -25.949 12.166 -22.468) 36.417 ======================= Grid point 327 (86/145) ======================= q-point: ( 0.56 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.163 ( 0.081 3.460 4.276) 5.501 3.461 ( 5.441 -3.418 7.456) 9.843 4.773 ( -9.126 5.155 -8.162) 13.285 5.740 ( 2.411 -0.695 1.895) 3.144 5.863 ( 3.782 -0.210 7.159) 8.099 8.828 ( -23.786 7.633 -26.154) 36.167 ======================= Grid point 328 (87/145) ======================= q-point: (-0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.178 ( 3.064 -4.248 1.942) 5.586 3.388 ( 9.970 -1.837 1.363) 10.229 4.821 ( -8.173 -1.120 -5.658) 10.003 5.703 ( 4.634 -0.217 -0.487) 4.665 5.888 ( 3.878 -2.607 7.924) 9.199 8.819 ( -19.851 2.462 -28.878) 35.129 ======================= Grid point 329 (88/145) ======================= q-point: (-0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.043 ( 5.239 -11.060 -1.036) 12.282 3.237 ( 13.064 -1.140 -1.452) 13.194 4.784 ( -3.297 -6.732 -5.265) 9.160 5.612 ( 7.071 -1.275 -2.001) 7.458 5.910 ( 3.907 -3.398 10.229) 11.465 8.696 ( -16.304 -1.910 -28.098) 32.542 ======================= Grid point 330 (89/145) ======================= q-point: (-0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( 7.969 -13.752 -1.753) 15.991 3.022 ( 14.081 -5.281 -2.856) 15.308 4.611 ( 5.863 -9.942 -5.900) 12.963 5.479 ( 7.692 -1.907 -2.326) 8.259 5.953 ( 3.857 -3.574 11.346) 12.506 8.540 ( -14.920 -4.530 -22.236) 27.158 ======================= Grid point 331 (90/145) ======================= q-point: (-0.19 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( 11.342 -14.805 -0.791) 18.667 2.726 ( 14.442 -11.661 -3.000) 18.803 4.288 ( 17.402 -12.087 -4.614) 21.684 5.367 ( 6.012 0.884 -1.404) 6.237 5.983 ( 3.806 -3.510 7.945) 9.483 8.457 ( -15.844 -5.595 -11.709) 20.480 ======================= Grid point 332 (91/145) ======================= q-point: (-0.12 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( 14.854 -15.311 0.000) 21.332 2.368 ( 15.622 -16.960 0.000) 23.059 3.845 ( 27.749 -14.611 -0.000) 31.360 5.345 ( 3.797 6.739 -0.000) 7.735 5.952 ( 3.571 -3.004 -0.000) 4.667 8.516 ( -17.352 -6.025 0.000) 18.368 ======================= Grid point 339 (92/145) ======================= q-point: ( 0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 0.000 10.008 10.239) 14.318 2.280 ( 0.000 17.168 11.536) 20.684 4.334 ( 0.000 0.042 25.113) 25.113 5.717 ( -0.000 -14.703 3.970) 15.229 5.978 ( 0.000 1.764 3.526) 3.942 7.603 ( -0.000 20.318 -29.746) 36.022 ======================= Grid point 340 (93/145) ======================= q-point: ( 0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( -0.603 12.525 7.235) 14.477 2.689 ( -10.250 18.935 10.703) 24.045 4.511 ( 0.630 -3.181 8.386) 8.992 5.649 ( -0.038 -7.739 8.626) 11.589 5.999 ( 7.018 2.393 3.526) 8.211 7.609 ( -13.363 21.272 -25.701) 35.939 ======================= Grid point 341 (94/145) ======================= q-point: ( 0.44 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( -3.729 13.017 5.518) 14.622 3.147 ( -11.989 14.410 11.800) 22.150 4.469 ( 0.531 -0.586 -7.614) 7.655 5.729 ( -1.056 -2.694 12.311) 12.646 5.970 ( 9.245 2.321 3.801) 10.262 7.768 ( -21.501 19.203 -23.665) 37.297 ======================= Grid point 342 (95/145) ======================= q-point: ( 0.50 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.907 ( -5.318 11.586 4.747) 13.604 3.512 ( -6.820 3.870 11.834) 14.197 4.387 ( -4.420 7.849 -14.491) 17.063 5.830 ( 1.251 -2.641 7.786) 8.317 5.954 ( 6.875 1.945 7.138) 10.099 7.965 ( -24.706 16.275 -24.941) 38.695 ======================= Grid point 343 (96/145) ======================= q-point: ( 0.56 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.128 ( -3.766 7.883 4.130) 9.663 3.615 ( 2.039 -4.511 2.896) 5.736 4.466 ( -11.617 11.208 -8.160) 18.087 5.816 ( 4.869 -1.183 2.138) 5.448 6.013 ( 3.429 -0.984 10.314) 10.913 8.113 ( -24.450 12.582 -27.856) 39.142 ======================= Grid point 344 (97/145) ======================= q-point: (-0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.247 ( 0.014 1.161 2.892) 3.116 3.498 ( 5.994 -3.634 -4.163) 8.152 4.646 ( -11.936 3.892 -2.049) 12.720 5.763 ( 5.598 -0.151 0.441) 5.617 6.072 ( 3.529 -2.908 10.959) 11.875 8.171 ( -22.187 8.375 -29.365) 37.745 ======================= Grid point 345 (98/145) ======================= q-point: (-0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( 3.287 -8.375 -0.222) 8.999 3.346 ( 8.827 -0.084 -3.168) 9.379 4.742 ( -7.959 -4.013 -1.620) 9.059 5.688 ( 7.123 -0.257 -0.596) 7.152 6.123 ( 3.604 -3.744 11.713) 12.814 8.158 ( -19.524 4.208 -25.996) 32.783 ======================= Grid point 346 (99/145) ======================= q-point: (-0.25 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.019 ( 6.163 -11.361 -0.741) 12.946 3.191 ( 10.752 -3.695 -1.577) 11.478 4.699 ( -0.989 -8.415 -1.996) 8.705 5.578 ( 8.553 -1.624 -0.844) 8.747 6.158 ( 3.721 -4.041 8.377) 10.017 8.152 ( -17.683 0.444 -15.299) 23.387 ======================= Grid point 347 (100/145) ======================= q-point: (-0.19 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.789 ( 9.046 -12.948 0.000) 15.795 2.979 ( 12.073 -8.579 -0.000) 14.810 4.538 ( 8.139 -10.141 0.000) 13.004 5.451 ( 8.228 -1.960 -0.000) 8.458 6.118 ( 3.843 -3.942 0.000) 5.505 8.246 ( -16.693 -2.890 0.000) 16.941 ======================= Grid point 356 (101/145) ======================= q-point: ( 0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( 0.000 9.690 4.309) 10.605 2.484 ( 0.000 19.922 6.360) 20.912 4.632 ( -0.000 -7.370 -1.539) 7.529 5.848 ( -0.000 -9.113 8.268) 12.305 6.055 ( 0.000 1.852 3.091) 3.603 6.990 ( 0.000 22.158 -21.576) 30.927 ======================= Grid point 357 (102/145) ======================= q-point: ( 0.44 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( -2.109 12.424 2.681) 12.884 2.885 ( -11.319 23.297 6.492) 26.702 4.417 ( 2.612 -7.250 -15.274) 17.108 5.903 ( -0.330 -3.822 11.962) 12.562 6.076 ( 6.108 2.433 3.392) 7.398 7.087 ( -12.935 19.369 -18.711) 29.876 ======================= Grid point 358 (103/145) ======================= q-point: ( 0.50 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( -5.813 13.092 2.424) 14.528 3.374 ( -14.670 18.763 7.880) 25.087 4.129 ( 1.391 -0.745 -20.088) 20.150 5.968 ( 3.901 -2.075 5.719) 7.227 6.096 ( 3.980 1.058 9.173) 10.055 7.255 ( -18.683 15.992 -20.296) 31.886 ======================= Grid point 359 (104/145) ======================= q-point: ( 0.56 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( -7.063 11.609 2.567) 13.829 3.657 ( -2.060 -1.989 -2.661) 3.909 4.069 ( -12.826 16.827 -8.025) 22.629 5.921 ( 6.809 -1.116 1.807) 7.132 6.190 ( 2.047 -1.417 11.796) 12.056 7.398 ( -20.477 13.279 -23.529) 33.901 ======================= Grid point 360 (105/145) ======================= q-point: (-0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.202 ( -4.508 7.684 2.426) 9.233 3.511 ( 2.324 -3.918 -9.010) 10.096 4.403 ( -15.713 10.835 1.309) 19.132 5.845 ( 6.939 -0.502 0.685) 6.991 6.276 ( 2.555 -2.970 12.164) 12.780 7.494 ( -20.658 10.996 -24.312) 33.745 ======================= Grid point 362 (106/145) ======================= q-point: (-0.31 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.294 ( 0.687 -2.216 1.297) 2.658 3.364 ( 3.164 0.360 -4.805) 5.764 4.644 ( -12.153 0.931 0.607) 12.203 5.768 ( 7.244 0.230 0.067) 7.248 6.332 ( 3.192 -3.976 9.253) 10.565 7.597 ( -20.515 8.714 -16.816) 27.920 ======================= Grid point 363 (107/145) ======================= q-point: (-0.25 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.186 ( 4.015 -8.526 0.000) 9.424 3.309 ( 6.728 -0.325 -0.000) 6.736 4.726 ( -7.087 -5.608 0.000) 9.038 5.681 ( 8.066 -0.263 -0.000) 8.070 6.301 ( 3.631 -4.314 0.000) 5.639 7.809 ( -19.704 5.254 0.000) 20.392 ======================= Grid point 374 (108/145) ======================= q-point: ( 0.44 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 0.000 9.753 0.333) 9.759 2.582 ( 0.000 23.830 2.452) 23.955 4.287 ( -0.000 -6.384 -24.919) 25.724 6.058 ( 0.000 -2.250 8.015) 8.325 6.117 ( 0.000 1.934 2.282) 2.992 6.675 ( 0.000 12.849 -5.957) 14.162 ======================= Grid point 375 (109/145) ======================= q-point: ( 0.50 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( -4.278 12.609 0.092) 13.315 2.993 ( -11.751 28.149 3.139) 30.665 3.930 ( 1.399 -3.707 -23.873) 24.199 6.086 ( 5.561 0.028 3.086) 6.360 6.197 ( -2.439 1.392 7.078) 7.615 6.774 ( -7.708 9.675 -8.670) 15.106 ======================= Grid point 376 (110/145) ======================= q-point: ( 0.56 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( -8.091 13.380 0.699) 15.652 3.502 ( -14.517 19.323 2.706) 24.320 3.666 ( -2.289 5.145 -16.742) 17.664 6.030 ( 7.390 -0.396 1.205) 7.498 6.335 ( -1.986 0.260 10.247) 10.441 6.856 ( -11.628 8.425 -14.377) 20.320 ======================= Grid point 377 (111/145) ======================= q-point: ( 0.62 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.030 ( -8.350 12.083 0.933) 14.716 3.457 ( 0.159 -2.293 -7.824) 8.155 4.049 ( -18.682 19.742 1.527) 27.223 5.945 ( 7.709 -0.762 0.443) 7.759 6.464 ( 0.832 -2.318 11.332) 11.597 6.929 ( -15.808 9.697 -15.937) 24.452 ======================= Grid point 378 (112/145) ======================= q-point: (-0.31 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.237 ( -4.565 8.982 -0.000) 10.075 3.375 ( 0.641 -3.820 0.000) 3.874 4.430 ( -16.209 9.538 0.000) 18.807 5.853 ( 7.529 -0.268 -0.000) 7.534 6.474 ( 2.899 -4.059 0.000) 4.988 7.149 ( -19.420 10.747 0.000) 22.195 ======================= Grid point 391 (113/145) ======================= q-point: ( 0.50 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 0.000 9.946 -0.885) 9.985 2.612 ( 0.000 27.190 0.486) 27.195 3.693 ( -0.000 -1.416 -22.637) 22.681 6.158 ( 0.000 1.992 1.211) 2.331 6.167 ( 0.000 2.389 1.975) 3.100 6.654 ( 0.000 1.517 2.000) 2.510 ======================= Grid point 392 (114/145) ======================= q-point: ( 0.56 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.539 ( -5.827 12.805 -0.291) 14.072 3.037 ( -11.856 31.289 0.871) 33.472 3.484 ( -0.128 -0.259 -11.710) 11.713 6.121 ( 6.829 0.852 0.581) 6.907 6.306 ( -8.641 5.149 2.074) 10.271 6.666 ( -0.439 -0.783 -1.590) 1.826 ======================= Grid point 393 (115/145) ======================= q-point: (-0.38 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.781 ( -9.076 13.597 -0.000) 16.347 3.419 ( -0.490 -0.567 0.000) 0.750 3.566 ( -18.072 27.903 -0.000) 33.244 6.043 ( 7.620 -0.320 -0.000) 7.626 6.534 ( -13.319 8.671 0.000) 15.893 6.611 ( 1.640 -3.158 0.000) 3.558 ======================= Grid point 410 (116/145) ======================= q-point: (-0.44 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 0.000 10.045 0.000) 10.045 2.616 ( 0.000 28.506 0.000) 28.506 3.409 ( 0.000 0.491 0.000) 0.491 6.172 ( 0.000 2.013 0.000) 2.013 6.185 ( 0.000 3.027 0.000) 3.027 6.687 ( -0.000 -1.717 0.000) 1.717 ======================= Grid point 608 (117/145) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( 0.000 14.260 9.580) 17.179 2.698 ( 0.000 16.444 13.205) 21.089 4.366 ( 0.000 3.888 15.628) 16.105 5.475 ( 0.000 -5.247 7.745) 9.355 6.036 ( 0.000 3.156 3.652) 4.826 8.034 ( -0.000 15.125 -23.769) 28.173 ======================= Grid point 609 (118/145) ======================= q-point: ( 0.44 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( -0.016 14.059 6.771) 15.605 3.044 ( -5.368 10.582 13.158) 17.718 4.519 ( -1.610 5.001 1.360) 5.427 5.561 ( -0.919 -0.695 11.000) 11.060 6.069 ( 7.801 3.588 3.590) 9.307 8.010 ( -13.831 12.544 -22.327) 29.106 ======================= Grid point 610 (119/145) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.953 ( -1.665 12.526 5.021) 13.598 3.334 ( -5.132 2.637 12.654) 13.907 4.575 ( -2.982 8.389 -8.661) 12.421 5.695 ( -0.782 -0.677 10.529) 10.580 6.039 ( 10.796 3.480 3.738) 11.944 8.101 ( -23.858 9.009 -22.493) 34.005 ======================= Grid point 611 (120/145) ======================= q-point: ( 0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( -1.297 8.691 3.836) 9.589 3.499 ( -2.227 -2.484 8.613) 9.237 4.596 ( -5.259 7.455 -11.449) 14.639 5.783 ( 1.199 -1.591 7.119) 7.392 6.007 ( 9.077 2.660 4.902) 10.653 8.214 ( -27.878 4.768 -24.717) 37.561 ======================= Grid point 612 (121/145) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( 1.769 0.000 1.769) 2.502 3.542 ( 2.154 -0.000 2.154) 3.046 4.604 ( -8.718 0.000 -8.718) 12.330 5.804 ( 3.811 0.000 3.811) 5.390 6.001 ( 6.591 0.000 6.591) 9.321 8.262 ( -27.349 0.000 -27.349) 38.677 ======================= Grid point 626 (122/145) ======================= q-point: ( 0.44 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 0.000 13.923 4.219) 14.548 2.971 ( 0.000 18.960 10.476) 21.662 4.482 ( -0.000 -3.268 -5.834) 6.687 5.716 ( 0.000 -2.800 12.814) 13.117 6.115 ( 0.000 3.320 3.217) 4.623 7.476 ( -0.000 18.438 -23.685) 30.016 ======================= Grid point 627 (123/145) ======================= q-point: ( 0.50 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( -1.379 13.774 2.679) 14.100 3.321 ( -6.544 11.833 10.724) 17.258 4.352 ( -0.021 3.318 -14.769) 15.137 5.841 ( 0.129 -1.978 12.321) 12.479 6.147 ( 7.254 3.635 3.256) 8.743 7.479 ( -14.108 13.597 -22.951) 30.177 ======================= Grid point 628 (124/145) ======================= q-point: ( 0.56 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.037 ( -3.622 11.958 2.394) 12.722 3.566 ( -5.239 -0.900 6.083) 8.078 4.279 ( -4.089 11.671 -14.478) 19.040 5.920 ( 3.149 -2.250 8.068) 8.948 6.137 ( 7.754 2.457 5.502) 9.820 7.554 ( -22.089 9.116 -24.184) 33.998 ======================= Grid point 629 (125/145) ======================= q-point: ( 0.62 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.218 ( -2.611 6.997 2.273) 7.806 3.560 ( -0.913 -4.292 -4.341) 6.173 4.373 ( -9.831 7.410 -5.629) 13.537 5.910 ( 6.747 -0.081 3.716) 7.703 6.161 ( 4.716 -0.803 8.873) 10.080 7.619 ( -24.410 5.229 -25.790) 35.893 ======================= Grid point 630 (126/145) ======================= q-point: (-0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.252 ( 1.199 -5.373 -0.424) 5.522 3.484 ( 2.122 3.440 -5.099) 6.506 4.483 ( -12.481 -3.750 -2.058) 13.193 5.867 ( 8.215 2.064 1.720) 8.643 6.204 ( 3.518 -3.189 10.563) 11.581 7.644 ( -24.021 1.494 -24.342) 34.232 ======================= Grid point 631 (127/145) ======================= q-point: (-0.25 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.116 ( 2.469 -10.774 -1.088) 11.106 3.418 ( 8.162 1.151 -2.898) 8.738 4.531 ( -12.435 -9.115 -1.054) 15.454 5.798 ( 10.119 1.869 0.262) 10.294 6.237 ( 3.191 -4.147 8.304) 9.815 7.671 ( -23.220 -2.652 -15.671) 28.139 ======================= Grid point 632 (128/145) ======================= q-point: (-0.19 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.939 ( 4.125 -12.695 0.000) 13.348 3.255 ( 11.670 -5.866 -0.000) 13.062 4.543 ( -7.616 -7.724 0.000) 10.848 5.686 ( 11.656 0.498 -0.000) 11.667 6.202 ( 3.406 -4.158 0.000) 5.375 7.783 ( -22.754 -7.624 0.000) 23.998 ======================= Grid point 643 (129/145) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( 0.000 13.988 0.519) 13.997 3.174 ( 0.000 23.507 7.168) 24.576 4.154 ( -0.000 -3.175 -20.698) 20.940 6.008 ( 0.000 -2.152 11.508) 11.708 6.180 ( 0.000 3.469 2.386) 4.210 7.000 ( -0.000 13.857 -16.993) 21.927 ======================= Grid point 644 (130/145) ======================= q-point: ( 0.56 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( -3.522 13.809 0.268) 14.254 3.515 ( -6.145 10.689 5.151) 13.362 3.932 ( -1.183 8.575 -18.689) 20.596 6.077 ( 4.952 -1.274 7.041) 8.702 6.235 ( 1.920 2.313 5.320) 6.110 7.001 ( -11.534 8.943 -18.088) 23.242 ======================= Grid point 645 (131/145) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.073 ( -6.079 11.955 1.035) 13.452 3.521 ( -1.156 -4.674 -9.101) 10.296 4.079 ( -10.460 16.249 -1.746) 19.404 6.036 ( 9.277 0.650 2.478) 9.624 6.318 ( 0.941 -1.232 10.010) 10.129 7.038 ( -17.558 6.402 -19.969) 27.350 ======================= Grid point 646 (132/145) ======================= q-point: (-0.31 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.266 ( -3.562 5.675 2.503) 7.152 3.383 ( -1.226 -1.851 -7.726) 8.038 4.331 ( -12.820 4.065 0.156) 13.450 5.962 ( 9.617 2.105 1.015) 9.896 6.392 ( 1.922 -3.685 9.323) 10.207 7.109 ( -20.817 5.171 -15.869) 26.681 ======================= Grid point 647 (133/145) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( 0.683 -8.463 0.000) 8.490 3.415 ( 1.378 6.312 -0.000) 6.461 4.467 ( -13.392 -5.816 0.000) 14.600 5.886 ( 9.626 2.719 -0.000) 10.003 6.374 ( 2.718 -4.526 0.000) 5.280 7.309 ( -22.737 2.545 0.000) 22.879 ======================= Grid point 660 (134/145) ======================= q-point: ( 0.56 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( 0.000 14.192 -0.688) 14.209 3.298 ( -0.000 27.703 3.656) 27.943 3.660 ( -0.000 -0.060 -19.146) 19.146 6.211 ( 0.000 0.721 5.759) 5.804 6.223 ( -0.000 3.574 1.270) 3.793 6.715 ( -0.000 3.653 -7.811) 8.623 ======================= Grid point 661 (135/145) ======================= q-point: ( 0.62 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( -5.169 13.979 -0.154) 14.905 3.448 ( -0.617 -2.147 -7.596) 7.918 3.724 ( -7.718 25.052 -0.163) 26.214 6.157 ( 10.626 2.094 1.128) 10.888 6.397 ( -8.215 2.122 7.646) 11.422 6.665 ( -5.123 1.023 -10.924) 12.109 ======================= Grid point 662 (136/145) ======================= q-point: (-0.31 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.088 ( -7.555 12.577 -0.000) 14.671 3.373 ( -0.476 -3.788 0.000) 3.818 4.080 ( -12.030 15.217 -0.000) 19.398 6.062 ( 10.699 1.896 -0.000) 10.866 6.526 ( 1.555 -4.194 0.000) 4.473 6.715 ( -17.780 6.566 0.000) 18.954 ======================= Grid point 679 (137/145) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 0.000 14.297 0.000) 14.297 3.345 ( 0.000 31.391 0.000) 31.391 3.412 ( -0.000 -0.564 0.000) 0.564 6.237 ( 0.000 3.612 0.000) 3.612 6.273 ( 0.000 4.276 0.000) 4.276 6.630 ( -0.000 -3.195 0.000) 3.195 ======================= Grid point 913 (138/145) ======================= q-point: ( 0.56 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( 0.000 12.698 0.653) 12.715 3.484 ( -0.000 2.625 7.224) 7.686 4.242 ( -0.000 10.530 -16.423) 19.509 5.953 ( 0.000 -2.756 11.182) 11.517 6.271 ( 0.000 4.352 2.539) 5.038 7.253 ( -0.000 7.290 -22.356) 23.515 ======================= Grid point 914 (139/145) ======================= q-point: ( 0.62 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( -2.715 10.522 0.313) 10.871 3.502 ( -2.292 -6.147 -2.433) 6.997 4.238 ( -2.404 11.389 -9.923) 15.295 6.025 ( 2.515 -2.956 9.446) 10.212 6.305 ( 6.573 3.639 2.932) 8.065 7.141 ( -14.310 2.622 -21.951) 26.334 ======================= Grid point 915 (140/145) ======================= q-point: (-0.31 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.258 ( -0.696 0.000 -0.696) 0.984 3.422 ( -6.042 -0.000 -6.042) 8.544 4.271 ( -5.049 0.000 -5.049) 7.140 6.047 ( 6.528 0.000 6.528) 9.232 6.300 ( 5.579 0.000 5.579) 7.890 7.116 ( -20.639 0.000 -20.639) 29.188 ======================= Grid point 931 (141/145) ======================= q-point: ( 0.62 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.987 ( 0.000 12.806 -0.538) 12.817 3.497 ( -0.000 -4.339 -7.007) 8.242 3.962 ( -0.000 18.680 -4.672) 19.255 6.191 ( 0.000 -2.251 9.638) 9.897 6.316 ( -0.000 4.487 1.356) 4.688 6.798 ( -0.000 2.837 -16.682) 16.921 ======================= Grid point 932 (142/145) ======================= q-point: ( 0.69 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.147 ( -4.681 10.699 0.145) 11.679 3.352 ( -0.810 -6.141 -6.481) 8.965 4.132 ( -4.181 9.382 -0.948) 10.315 6.202 ( 10.582 1.376 4.514) 11.586 6.406 ( -1.463 -0.512 7.370) 7.531 6.701 ( -12.700 1.314 -15.760) 20.283 ======================= Grid point 933 (143/145) ======================= q-point: (-0.25 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.234 ( -0.477 -8.472 0.000) 8.486 3.339 ( -7.052 9.067 -0.000) 11.487 4.223 ( -6.414 -2.981 0.000) 7.072 6.123 ( 11.263 3.214 -0.000) 11.712 6.423 ( 1.456 -4.672 0.000) 4.893 6.814 ( -19.663 1.796 0.000) 19.745 ======================= Grid point 948 (144/145) ======================= q-point: (-0.31 -0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.979 ( 0.000 12.865 0.000) 12.865 3.366 ( -0.000 -3.783 0.000) 3.783 3.939 ( 0.000 18.742 -0.000) 18.742 6.332 ( 0.000 4.536 0.000) 4.536 6.362 ( 0.000 3.037 0.000) 3.037 6.544 ( -0.000 -4.242 0.000) 4.242 ======================= Grid point 1216 (145/145) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 4.63e-04 Number of triplets: 299 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.227 ( -0.000 -8.488 0.000) 8.488 3.227 ( 0.000 8.488 0.000) 8.488 4.159 ( 0.000 -0.000 -0.000) 0.000 6.398 ( 0.000 -0.000 0.000) 0.000 6.440 ( -0.000 -4.724 -0.000) 4.724 6.440 ( 0.000 4.724 0.000) 4.724 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/24576 10.0 889.884 889.884 889.884 -0.000 -0.000 0.000 3/24576 20.0 563.662 563.662 563.662 0.000 0.000 0.000 3/24576 30.0 319.809 319.809 319.809 0.000 0.000 0.000 3/24576 40.0 190.937 190.937 190.937 0.000 0.000 0.000 3/24576 50.0 128.470 128.470 128.470 0.000 0.000 0.000 3/24576 60.0 94.573 94.573 94.573 0.000 0.000 0.000 3/24576 70.0 74.140 74.140 74.140 0.000 0.000 0.000 3/24576 80.0 60.787 60.787 60.787 0.000 0.000 0.000 3/24576 90.0 51.497 51.497 51.497 0.000 0.000 0.000 3/24576 100.0 44.706 44.706 44.706 0.000 0.000 0.000 3/24576 110.0 39.543 39.543 39.543 -0.000 0.000 0.000 3/24576 120.0 35.489 35.489 35.489 -0.000 0.000 0.000 3/24576 130.0 32.223 32.223 32.223 -0.000 0.000 0.000 3/24576 140.0 29.535 29.535 29.535 -0.000 0.000 0.000 3/24576 150.0 27.281 27.281 27.281 -0.000 0.000 0.000 3/24576 160.0 25.362 25.362 25.362 -0.000 0.000 0.000 3/24576 170.0 23.709 23.709 23.709 -0.000 0.000 0.000 3/24576 180.0 22.267 22.267 22.267 -0.000 0.000 0.000 3/24576 190.0 20.998 20.998 20.998 -0.000 0.000 0.000 3/24576 200.0 19.873 19.873 19.873 -0.000 0.000 0.000 3/24576 210.0 18.866 18.866 18.866 -0.000 0.000 0.000 3/24576 220.0 17.961 17.961 17.961 -0.000 0.000 0.000 3/24576 230.0 17.141 17.141 17.141 -0.000 0.000 0.000 3/24576 240.0 16.396 16.396 16.396 -0.000 0.000 0.000 3/24576 250.0 15.715 15.715 15.715 -0.000 0.000 0.000 3/24576 260.0 15.090 15.090 15.090 -0.000 0.000 0.000 3/24576 270.0 14.515 14.515 14.515 -0.000 0.000 0.000 3/24576 280.0 13.982 13.982 13.982 -0.000 0.000 0.000 3/24576 290.0 13.489 13.489 13.489 -0.000 0.000 0.000 3/24576 300.0 13.030 13.030 13.030 -0.000 0.000 0.000 3/24576 310.0 12.602 12.602 12.602 -0.000 0.000 0.000 3/24576 320.0 12.202 12.202 12.202 -0.000 0.000 0.000 3/24576 330.0 11.827 11.827 11.827 -0.000 0.000 0.000 3/24576 340.0 11.475 11.475 11.475 -0.000 0.000 0.000 3/24576 350.0 11.143 11.143 11.143 -0.000 0.000 0.000 3/24576 360.0 10.831 10.831 10.831 -0.000 0.000 0.000 3/24576 370.0 10.536 10.536 10.536 -0.000 0.000 0.000 3/24576 380.0 10.257 10.257 10.257 -0.000 0.000 0.000 3/24576 390.0 9.992 9.992 9.992 -0.000 0.000 0.000 3/24576 400.0 9.741 9.741 9.741 -0.000 0.000 0.000 3/24576 410.0 9.503 9.503 9.503 -0.000 0.000 0.000 3/24576 420.0 9.276 9.276 9.276 -0.000 0.000 0.000 3/24576 430.0 9.060 9.060 9.060 -0.000 0.000 0.000 3/24576 440.0 8.854 8.854 8.854 -0.000 0.000 0.000 3/24576 450.0 8.657 8.657 8.657 -0.000 0.000 0.000 3/24576 460.0 8.468 8.468 8.468 -0.000 0.000 0.000 3/24576 470.0 8.288 8.288 8.288 -0.000 0.000 0.000 3/24576 480.0 8.116 8.116 8.116 -0.000 0.000 0.000 3/24576 490.0 7.950 7.950 7.950 -0.000 0.000 0.000 3/24576 500.0 7.792 7.792 7.792 -0.000 0.000 0.000 3/24576 510.0 7.639 7.639 7.639 -0.000 0.000 0.000 3/24576 520.0 7.493 7.493 7.493 -0.000 0.000 0.000 3/24576 530.0 7.352 7.352 7.352 -0.000 0.000 0.000 3/24576 540.0 7.216 7.216 7.216 -0.000 0.000 0.000 3/24576 550.0 7.085 7.085 7.085 -0.000 0.000 0.000 3/24576 560.0 6.959 6.959 6.959 -0.000 0.000 0.000 3/24576 570.0 6.837 6.837 6.837 -0.000 0.000 0.000 3/24576 580.0 6.720 6.720 6.720 -0.000 0.000 0.000 3/24576 590.0 6.607 6.607 6.607 -0.000 0.000 0.000 3/24576 600.0 6.497 6.497 6.497 -0.000 0.000 0.000 3/24576 610.0 6.391 6.391 6.391 -0.000 0.000 0.000 3/24576 620.0 6.288 6.288 6.288 -0.000 0.000 0.000 3/24576 630.0 6.189 6.189 6.189 -0.000 0.000 0.000 3/24576 640.0 6.093 6.093 6.093 -0.000 0.000 0.000 3/24576 650.0 6.000 6.000 6.000 -0.000 0.000 0.000 3/24576 660.0 5.909 5.909 5.909 -0.000 0.000 0.000 3/24576 670.0 5.821 5.821 5.821 -0.000 0.000 0.000 3/24576 680.0 5.736 5.736 5.736 -0.000 0.000 0.000 3/24576 690.0 5.654 5.654 5.654 -0.000 0.000 0.000 3/24576 700.0 5.573 5.573 5.573 -0.000 0.000 0.000 3/24576 710.0 5.495 5.495 5.495 -0.000 0.000 0.000 3/24576 720.0 5.419 5.419 5.419 -0.000 0.000 0.000 3/24576 730.0 5.346 5.346 5.346 -0.000 0.000 0.000 3/24576 740.0 5.274 5.274 5.274 -0.000 0.000 0.000 3/24576 750.0 5.204 5.204 5.204 -0.000 0.000 0.000 3/24576 760.0 5.136 5.136 5.136 -0.000 0.000 0.000 3/24576 770.0 5.069 5.069 5.069 -0.000 0.000 0.000 3/24576 780.0 5.005 5.005 5.005 -0.000 0.000 0.000 3/24576 790.0 4.942 4.942 4.942 -0.000 0.000 0.000 3/24576 800.0 4.881 4.881 4.881 -0.000 0.000 0.000 3/24576 810.0 4.821 4.821 4.821 -0.000 0.000 0.000 3/24576 820.0 4.762 4.762 4.762 -0.000 0.000 0.000 3/24576 830.0 4.705 4.705 4.705 -0.000 0.000 0.000 3/24576 840.0 4.650 4.650 4.650 -0.000 0.000 0.000 3/24576 850.0 4.595 4.595 4.595 -0.000 0.000 0.000 3/24576 860.0 4.542 4.542 4.542 -0.000 0.000 0.000 3/24576 870.0 4.490 4.490 4.490 -0.000 0.000 0.000 3/24576 880.0 4.440 4.440 4.440 -0.000 0.000 0.000 3/24576 890.0 4.390 4.390 4.390 -0.000 0.000 0.000 3/24576 900.0 4.341 4.341 4.341 -0.000 0.000 0.000 3/24576 910.0 4.294 4.294 4.294 -0.000 0.000 0.000 3/24576 920.0 4.248 4.248 4.248 -0.000 0.000 0.000 3/24576 930.0 4.202 4.202 4.202 -0.000 0.000 0.000 3/24576 940.0 4.158 4.158 4.158 -0.000 0.000 0.000 3/24576 950.0 4.114 4.114 4.114 -0.000 0.000 0.000 3/24576 960.0 4.072 4.072 4.072 -0.000 0.000 0.000 3/24576 970.0 4.030 4.030 4.030 -0.000 0.000 0.000 3/24576 980.0 3.989 3.989 3.989 -0.000 0.000 0.000 3/24576 990.0 3.949 3.949 3.949 -0.000 0.000 0.000 3/24576 1000.0 3.910 3.910 3.910 -0.000 0.000 0.000 3/24576 Thermal conductivity related properties were written into "kappa-m161616.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:45:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|