----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:45:03]------------------------- Compiled with OpenMP support (max 32 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 2.795461645000000 2.795461645000000 b 2.795461645000000 0.000000000000000 2.795461645000000 c 2.795461645000000 2.795461645000000 0.000000000000000 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 *2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.590923289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.590923289999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.590923289999999 Atomic positions (fractional): *1 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 3 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 4 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 1 *5 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 2 6 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 2 7 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 2 8 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.181846579999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.181846579999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.181846579999998 Atomic positions (fractional): *1 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 1 10 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 1 11 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 1 12 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 1 13 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 1 14 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 1 15 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 1 16 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 1 17 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 1 18 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 1 19 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 1 20 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 1 21 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 1 22 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 1 23 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 1 24 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 1 25 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 1 26 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 1 27 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 1 28 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 1 29 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 1 30 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 1 31 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 1 32 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 1 *33 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 2 34 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 2 35 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 2 36 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 2 37 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 2 38 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 2 39 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 2 40 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 2 41 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 2 42 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 2 43 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 2 44 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 2 45 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 2 46 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 2 47 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 2 48 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 2 49 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 2 50 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 2 51 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 2 52 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 2 53 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 2 54 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 2 55 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 2 56 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 2 57 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 2 58 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 2 59 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 2 60 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 2 61 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 2 62 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 2 63 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 2 64 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8597571 0.0000000 0.0000000 0.0000000 2.8597571 0.0000000 0.0000000 0.0000000 2.8597571 -------------------------- Born effective charges -------------------------- 1 H -0.9776157 0.0000000 0.0000000 0.0000000 -0.9776157 0.0000000 0.0000000 0.0000000 -0.9776157 2 K 0.9776157 0.0000000 0.0000000 0.0000000 0.9776157 0.0000000 0.0000000 0.0000000 0.9776157 ---------------------------------------------------------------------------- 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: 0.004 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 (xx) 0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:45:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:45:07]------------------------- Compiled with OpenMP support (max 32 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 2.795461645000000 2.795461645000000 b 2.795461645000000 0.000000000000000 2.795461645000000 c 2.795461645000000 2.795461645000000 0.000000000000000 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.181846579999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.181846579999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.181846579999998 Atomic positions (fractional): 1 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 1 10 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 1 11 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 1 12 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 1 13 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 1 14 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 1 15 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 1 16 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 1 17 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 1 18 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 1 19 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 1 20 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 1 21 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 1 22 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 1 23 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 1 24 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 1 25 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 1 26 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 1 27 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 1 28 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 1 29 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 1 30 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 1 31 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 1 32 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 1 33 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 33 34 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 33 35 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 33 36 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 33 37 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 33 38 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 33 39 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 33 40 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 33 41 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 33 42 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 33 43 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 33 44 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 33 45 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 33 46 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 33 47 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 33 48 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 33 49 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 33 50 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 33 51 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 33 52 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 33 53 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 33 54 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 33 55 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 33 56 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 33 57 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 33 58 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 33 59 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 33 60 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 33 61 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 33 62 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 33 63 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 33 64 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8597571 0.0000000 0.0000000 0.0000000 2.8597571 0.0000000 0.0000000 0.0000000 2.8597571 -------------------------- Born effective charges -------------------------- 1 H -0.9776157 0.0000000 0.0000000 0.0000000 -0.9776157 0.0000000 0.0000000 0.0000000 -0.9776157 2 K 0.9776157 0.0000000 0.0000000 0.0000000 0.9776157 0.0000000 0.0000000 0.0000000 0.9776157 ---------------------------------------------------------------------------- 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: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:45:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:45:08]------------------------- Compiled with OpenMP support (max 32 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 2.795461645000000 2.795461645000000 b 2.795461645000000 0.000000000000000 2.795461645000000 c 2.795461645000000 2.795461645000000 0.000000000000000 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.181846579999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.181846579999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.181846579999998 Atomic positions (fractional): 1 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 1 10 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 1 11 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 1 12 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 1 13 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 1 14 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 1 15 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 1 16 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 1 17 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 1 18 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 1 19 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 1 20 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 1 21 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 1 22 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 1 23 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 1 24 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 1 25 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 1 26 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 1 27 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 1 28 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 1 29 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 1 30 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 1 31 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 1 32 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 1 33 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 33 34 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 33 35 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 33 36 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 33 37 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 33 38 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 33 39 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 33 40 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 33 41 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 33 42 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 33 43 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 33 44 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 33 45 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 33 46 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 33 47 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 33 48 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 33 49 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 33 50 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 33 51 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 33 52 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 33 53 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 33 54 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 33 55 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 33 56 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 33 57 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 33 58 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 33 59 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 33 60 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 33 61 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 33 62 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 33 63 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 33 64 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8597571 0.0000000 0.0000000 0.0000000 2.8597571 0.0000000 0.0000000 0.0000000 2.8597571 -------------------------- Born effective charges -------------------------- 1 H -0.9776157 0.0000000 0.0000000 0.0000000 -0.9776157 0.0000000 0.0000000 0.0000000 -0.9776157 2 K 0.9776157 0.0000000 0.0000000 0.0000000 0.9776157 0.0000000 0.0000000 0.0000000 0.9776157 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) 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 ... [ 15 15 15 ] 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: 1.18, Number of G-points: 307, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 120 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 14.552 ( 0.000 0.000 0.000) 0.000 14.552 ( 0.000 0.000 0.000) 0.000 14.552 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -16.060 16.060 16.060) 27.816 0.587 ( -16.060 16.060 16.060) 27.816 0.910 ( -25.177 25.177 25.177) 43.609 14.598 ( -2.628 2.628 2.628) 4.552 14.598 ( -2.628 2.628 2.628) 4.552 23.560 ( 1.083 -1.083 -1.083) 1.876 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -14.530 14.530 14.530) 25.167 1.137 ( -14.530 14.530 14.530) 25.167 1.791 ( -23.942 23.942 23.942) 41.469 14.742 ( -5.403 5.403 5.403) 9.358 14.742 ( -5.403 5.403 5.403) 9.358 23.506 ( 1.879 -1.879 -1.879) 3.254 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -12.203 12.203 12.203) 21.136 1.617 ( -12.203 12.203 12.203) 21.136 2.612 ( -21.772 21.772 21.772) 37.710 14.981 ( -7.886 7.886 7.886) 13.659 14.981 ( -7.886 7.886 7.886) 13.659 23.430 ( 2.296 -2.296 -2.296) 3.976 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( -9.444 9.444 9.444) 16.358 2.005 ( -9.444 9.444 9.444) 16.358 3.337 ( -18.573 18.573 18.573) 32.169 15.291 ( -9.167 9.167 9.167) 15.877 15.291 ( -9.167 9.167 9.167) 15.877 23.346 ( 2.397 -2.397 -2.397) 4.152 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( -6.617 6.617 6.617) 11.461 2.292 ( -6.617 6.617 6.617) 11.461 3.928 ( -14.313 14.313 14.313) 24.791 15.614 ( -8.538 8.538 8.538) 14.789 15.614 ( -8.538 8.538 8.538) 14.789 23.262 ( 2.198 -2.198 -2.198) 3.808 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( -3.898 3.898 3.898) 6.752 2.480 ( -3.898 3.898 3.898) 6.752 4.349 ( -9.074 9.074 9.074) 15.717 15.879 ( -5.997 5.997 5.997) 10.387 15.879 ( -5.997 5.997 5.997) 10.387 23.193 ( 1.606 -1.606 -1.606) 2.781 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( -1.287 1.287 1.287) 2.229 2.572 ( -1.287 1.287 1.287) 2.229 4.569 ( -3.115 3.115 3.115) 5.395 16.028 ( -2.149 2.149 2.149) 3.722 16.028 ( -2.149 2.149 2.149) 3.722 23.153 ( 0.597 -0.597 -0.597) 1.035 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.000 -0.000 24.499) 24.499 0.601 ( 0.000 -0.000 24.499) 24.499 1.129 ( 0.000 -0.000 45.929) 45.929 14.665 ( 0.000 -0.000 9.238) 9.238 14.665 ( 0.000 -0.000 9.238) 9.238 23.484 ( -0.000 0.000 -8.186) 8.186 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -9.447 9.447 19.835) 23.915 1.060 ( -12.092 12.092 20.232) 26.491 1.771 ( -9.454 9.454 39.527) 41.727 14.766 ( 1.222 -1.222 12.594) 12.712 14.817 ( -1.638 1.638 13.006) 13.211 23.404 ( -2.756 2.756 -11.808) 12.435 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -10.874 10.874 15.079) 21.538 1.572 ( -10.924 10.924 18.195) 23.869 2.479 ( -14.215 14.215 30.775) 36.758 14.937 ( -2.236 2.236 14.335) 14.680 15.051 ( -3.414 3.414 15.817) 16.538 23.322 ( -3.137 3.137 -13.815) 14.510 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( -9.695 9.695 11.216) 17.714 1.999 ( -7.417 7.417 16.450) 19.510 3.160 ( -15.741 15.741 22.708) 31.799 15.211 ( -5.305 5.305 15.901) 17.582 15.346 ( -4.669 4.669 16.949) 18.189 23.226 ( -3.455 3.455 -15.258) 16.021 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( -7.493 7.493 7.980) 13.266 2.317 ( -4.005 4.005 14.014) 15.115 3.753 ( -14.542 14.542 15.506) 25.757 15.548 ( -5.946 5.946 17.176) 19.124 15.658 ( -4.600 4.600 15.780) 17.068 23.126 ( -4.124 4.124 -16.450) 17.453 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( -4.929 4.929 5.247) 8.725 2.527 ( -1.099 1.099 11.198) 11.305 4.208 ( -11.214 11.214 8.705) 18.090 15.877 ( -3.658 3.658 17.570) 18.316 15.920 ( -2.907 2.907 12.300) 12.968 23.036 ( -5.227 5.227 -17.110) 18.639 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( -2.260 2.260 2.898) 4.314 2.639 ( 1.450 -1.450 8.331) 8.580 4.484 ( -6.353 6.353 2.069) 9.219 16.073 ( 0.056 -0.056 7.137) 7.137 16.119 ( 0.889 -0.889 16.674) 16.721 22.975 ( -6.684 6.684 -16.740) 19.224 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( 0.468 -0.468 0.843) 1.071 2.658 ( 3.879 -3.879 5.513) 7.778 4.555 ( -0.579 0.579 -4.214) 4.293 16.080 ( 3.560 -3.560 1.255) 5.188 16.219 ( 6.396 -6.396 14.440) 17.039 22.961 ( -8.103 8.103 -15.113) 18.966 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 3.304 -3.304 -0.953) 4.769 2.585 ( 6.348 -6.348 2.683) 9.369 4.413 ( 5.482 -5.482 -9.631) 12.363 15.937 ( 6.781 -6.781 -4.269) 10.497 16.158 ( 11.513 -11.513 11.355) 19.850 23.000 ( -8.936 8.936 -12.585) 17.835 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 6.354 -6.354 -2.498) 9.327 2.417 ( 8.919 -8.919 -0.289) 12.617 4.071 ( 11.325 -11.325 -13.532) 20.967 15.669 ( 8.923 -8.923 -8.314) 15.112 15.953 ( 15.188 -15.188 8.370) 23.052 23.081 ( -8.909 8.909 -9.832) 15.982 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 11.571 -11.571 -3.447) 16.723 2.185 ( 9.702 -9.702 -3.758) 14.226 3.562 ( 16.685 -16.685 -15.265) 28.103 15.336 ( 9.387 -9.387 -9.884) 16.550 15.654 ( 16.764 -16.764 6.328) 24.538 23.184 ( -8.181 8.181 -7.316) 13.689 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 14.164 -14.164 -6.386) 21.024 1.861 ( 13.274 -13.274 -4.477) 19.299 2.927 ( 21.540 -21.540 -14.180) 33.601 15.012 ( 8.110 -8.110 -8.554) 14.308 15.326 ( 16.051 -16.051 5.231) 23.295 23.292 ( -7.047 7.047 -5.076) 11.184 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 16.488 -16.488 -7.317) 24.439 1.451 ( 16.743 -16.743 -3.882) 23.995 2.214 ( 25.948 -25.948 -9.569) 37.922 14.763 ( 5.766 -5.766 -4.849) 9.487 15.027 ( 13.370 -13.370 3.823) 19.291 23.396 ( -5.595 5.595 -2.821) 8.401 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 17.985 -17.985 0.000) 25.435 0.988 ( 19.463 -19.463 0.000) 27.524 1.486 ( 29.495 -29.495 0.000) 41.712 14.626 ( 3.371 -3.371 0.000) 4.768 14.780 ( 9.392 -9.392 0.000) 13.283 23.491 ( -3.767 3.767 -0.000) 5.328 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 0.000 -0.000 21.740) 21.740 1.155 ( 0.000 -0.000 21.740) 21.740 2.160 ( 0.000 -0.000 40.042) 40.042 14.969 ( 0.000 -0.000 15.592) 15.592 14.969 ( 0.000 -0.000 15.592) 15.592 23.182 ( -0.000 0.000 -17.247) 17.247 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -5.445 5.445 18.467) 20.008 1.531 ( -9.546 9.546 18.779) 23.128 2.664 ( -4.371 4.371 34.371) 34.922 15.144 ( 1.316 -1.316 18.128) 18.223 15.187 ( -1.806 1.806 17.265) 17.453 23.003 ( -4.209 4.209 -21.800) 22.598 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( -7.030 7.030 14.302) 17.418 1.989 ( -10.228 10.228 16.544) 21.976 3.172 ( -7.658 7.658 26.280) 28.424 15.371 ( -1.157 1.157 20.997) 21.060 15.460 ( -3.346 3.346 17.757) 18.377 22.850 ( -6.480 6.480 -25.572) 27.165 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( -6.466 6.466 10.515) 13.935 2.382 ( -6.390 6.390 15.403) 17.858 3.646 ( -10.032 10.032 17.387) 22.441 15.698 ( -3.392 3.392 24.024) 24.499 15.755 ( -3.764 3.764 16.625) 17.457 22.700 ( -8.093 8.093 -28.638) 30.840 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( -4.841 4.841 7.301) 10.008 2.656 ( -1.836 1.836 14.235) 14.470 4.049 ( -10.224 10.224 8.946) 17.003 16.015 ( -2.484 2.484 13.733) 14.176 16.080 ( -2.652 2.652 26.689) 26.951 22.559 ( -9.981 9.981 -30.828) 33.905 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( -2.730 2.730 4.612) 6.015 2.814 ( 1.964 -1.964 12.701) 13.001 4.330 ( -7.864 7.864 1.400) 11.210 16.182 ( 0.387 -0.387 9.458) 9.473 16.427 ( 1.538 -1.538 27.858) 27.943 22.453 ( -12.433 12.433 -31.243) 35.851 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( -0.390 0.390 2.380) 2.443 2.870 ( 5.120 -5.120 10.920) 13.102 4.446 ( -3.620 3.620 -5.094) 7.222 16.212 ( 4.189 -4.189 4.522) 7.452 16.643 ( 7.847 -7.847 26.339) 28.581 22.419 ( -14.932 14.932 -28.872) 35.770 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( 2.105 -2.105 0.595) 3.036 2.831 ( 8.039 -8.039 8.879) 14.426 4.379 ( 1.622 -1.622 -10.050) 10.308 16.091 ( 8.013 -8.013 -0.198) 11.334 16.670 ( 14.043 -14.043 21.966) 29.612 22.479 ( -16.309 16.309 -23.751) 33.107 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 4.807 -4.807 -0.703) 6.835 2.696 ( 10.935 -10.935 6.340) 16.713 4.137 ( 7.150 -7.150 -12.621) 16.172 15.838 ( 10.907 -10.907 -3.728) 15.868 16.507 ( 18.325 -18.325 16.083) 30.500 22.620 ( -15.806 15.806 -17.277) 28.252 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( 7.824 -7.824 -1.445) 11.158 2.458 ( 13.750 -13.750 3.120) 19.695 3.751 ( 12.572 -12.572 -11.876) 21.381 15.505 ( 12.053 -12.053 -5.094) 17.791 16.201 ( 20.029 -20.029 10.303) 30.141 22.808 ( -13.766 13.766 -10.892) 22.308 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 16.143 -16.143 0.000) 22.829 2.121 ( 11.146 -11.146 -1.409) 15.826 3.271 ( 17.766 -17.766 -7.409) 26.194 15.169 ( 11.133 -11.133 -3.734) 16.182 15.819 ( 19.318 -19.318 5.110) 27.794 23.009 ( -11.045 11.045 -5.092) 16.429 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 17.473 -17.473 0.000) 24.710 1.806 ( 14.420 -14.420 0.000) 20.392 2.742 ( 22.537 -22.537 0.000) 31.872 14.907 ( 8.659 -8.659 0.000) 12.246 15.416 ( 16.842 -16.842 0.000) 23.818 23.210 ( -8.264 8.264 -0.000) 11.688 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 0.000 -0.000 18.031) 18.031 1.630 ( 0.000 -0.000 18.031) 18.031 3.018 ( 0.000 -0.000 31.530) 31.530 15.374 ( 0.000 -0.000 17.661) 17.661 15.374 ( 0.000 -0.000 17.661) 17.661 22.658 ( -0.000 0.000 -26.633) 26.633 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( -3.372 3.372 15.233) 15.962 1.943 ( -8.417 8.417 15.598) 19.621 3.384 ( -1.735 1.735 25.716) 25.833 15.593 ( -0.927 0.927 18.878) 18.924 15.606 ( -1.911 1.911 17.211) 17.422 22.370 ( -4.419 4.419 -30.994) 31.618 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( -4.544 4.544 11.806) 13.442 2.352 ( -10.284 10.284 13.761) 20.021 3.706 ( -3.228 3.228 18.283) 18.844 15.866 ( -3.136 3.136 15.781) 16.392 15.897 ( -4.160 4.160 22.492) 23.249 22.118 ( -7.438 7.438 -35.240) 36.776 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( -4.155 4.155 8.562) 10.384 2.725 ( -6.967 6.967 13.235) 16.500 3.973 ( -4.997 4.997 9.929) 12.187 16.115 ( -2.814 2.814 13.242) 13.827 16.320 ( -5.719 5.719 27.629) 28.789 21.883 ( -10.193 10.193 -39.103) 41.675 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( -2.842 2.842 5.742) 7.009 2.988 ( -1.659 1.659 13.453) 13.656 4.174 ( -5.858 5.858 1.581) 8.435 16.298 ( -0.640 0.640 9.780) 9.822 16.791 ( -2.688 2.688 32.389) 32.611 21.686 ( -14.030 14.030 -41.428) 45.934 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( -1.042 1.042 3.391) 3.697 3.127 ( 3.344 -3.344 13.498) 14.303 4.278 ( -4.636 4.636 -5.582) 8.610 16.365 ( 2.997 -2.997 5.883) 7.251 17.168 ( 5.017 -5.017 33.465) 34.209 21.592 ( -19.148 19.148 -39.627) 47.995 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.662 ( 1.000 -1.000 1.551) 2.099 3.153 ( 7.568 -7.568 12.573) 16.512 4.256 ( -1.535 1.535 -10.351) 10.577 16.291 ( 7.239 -7.239 2.189) 10.468 17.312 ( 13.994 -13.994 28.007) 34.294 21.672 ( -23.209 23.209 -31.537) 45.518 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 3.212 -3.212 0.303) 4.552 3.063 ( 11.213 -11.213 9.760) 18.620 4.111 ( 2.660 -2.660 -11.250) 11.862 16.080 ( 11.004 -11.004 -0.547) 15.571 17.175 ( 19.982 -19.982 17.984) 33.497 21.930 ( -23.328 23.328 -19.603) 38.376 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 5.652 -5.652 -0.261) 7.997 2.847 ( 14.151 -14.151 4.719) 20.561 3.876 ( 7.492 -7.492 -7.256) 12.842 15.773 ( 13.218 -13.218 -1.482) 18.751 16.820 ( 22.071 -22.071 7.942) 32.208 22.286 ( -19.973 19.973 -8.441) 29.481 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 8.371 -8.371 0.000) 11.839 2.511 ( 15.944 -15.944 0.000) 22.548 3.591 ( 12.724 -12.724 0.000) 17.994 15.442 ( 13.199 -13.199 0.000) 18.667 16.342 ( 21.466 -21.466 0.000) 30.357 22.661 ( -15.395 15.395 -0.000) 21.771 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 0.000 -0.000 13.999) 13.999 2.012 ( 0.000 -0.000 13.999) 13.999 3.655 ( 0.000 -0.000 21.803) 21.803 15.780 ( 0.000 -0.000 15.890) 15.890 15.780 ( 0.000 -0.000 15.890) 15.890 21.929 ( -0.000 0.000 -33.763) 33.763 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( -2.198 2.198 11.516) 11.928 2.271 ( -8.097 8.097 11.884) 16.503 3.884 ( -0.031 0.031 16.290) 16.290 15.983 ( -1.901 1.901 14.009) 14.265 16.018 ( -4.721 4.721 16.410) 17.716 21.556 ( -3.360 3.360 -36.268) 36.578 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( -3.005 3.005 8.678) 9.663 2.641 ( -10.972 10.972 10.423) 18.692 4.041 ( 0.001 -0.001 9.994) 9.994 16.195 ( -2.812 2.812 11.559) 12.225 16.422 ( -10.396 10.396 21.214) 25.811 21.212 ( -5.570 5.570 -39.506) 40.284 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( -2.653 2.653 5.984) 7.063 3.008 ( -8.841 8.841 10.404) 16.265 4.124 ( -0.435 0.435 3.066) 3.127 16.377 ( -1.979 1.979 8.633) 9.075 16.999 ( -11.872 11.872 29.102) 33.597 20.884 ( -8.774 8.774 -43.458) 45.195 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.644 ( -1.529 1.529 3.647) 4.240 3.294 ( -3.596 3.596 12.043) 13.073 4.135 ( -1.144 1.144 -4.410) 4.698 16.480 ( 0.694 -0.694 5.528) 5.615 17.611 ( -4.640 4.640 36.270) 36.858 20.634 ( -16.215 16.215 -45.729) 51.157 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( 0.012 -0.012 1.790) 1.790 3.455 ( 3.387 -3.387 13.877) 14.680 4.078 ( -1.972 1.972 -10.722) 11.079 16.466 ( 4.645 -4.645 2.674) 7.093 17.971 ( 10.540 -10.540 31.932) 35.239 20.648 ( -27.627 27.627 -36.846) 53.704 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( 1.741 -1.741 0.537) 2.520 3.439 ( 10.147 -10.147 9.718) 17.331 3.998 ( -1.801 1.801 -9.287) 9.630 16.323 ( 8.848 -8.848 0.606) 12.528 17.859 ( 20.578 -20.578 14.374) 32.458 21.058 ( -31.403 31.403 -16.042) 47.219 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 3.603 -3.603 0.000) 5.095 3.210 ( 13.210 -13.210 0.000) 18.682 3.944 ( 2.127 -2.127 0.000) 3.008 16.072 ( 12.057 -12.057 0.000) 17.052 17.411 ( 22.789 -22.789 0.000) 32.229 21.673 ( -26.680 26.680 -0.000) 37.732 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 0.000 -0.000 9.945) 9.945 2.298 ( 0.000 -0.000 9.945) 9.945 4.060 ( 0.000 -0.000 12.416) 12.416 16.114 ( 0.000 -0.000 11.817) 11.817 16.114 ( 0.000 -0.000 11.817) 11.817 21.096 ( -0.000 0.000 -34.776) 34.776 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( -1.533 1.533 7.692) 7.991 2.508 ( -8.200 8.200 8.015) 14.097 4.170 ( 1.092 -1.092 7.996) 8.144 16.263 ( -1.799 1.799 9.368) 9.708 16.363 ( -9.809 9.809 12.272) 18.521 20.703 ( -0.712 0.712 -33.702) 33.717 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( -2.124 2.124 5.288) 6.082 2.846 ( -12.045 12.045 6.665) 18.292 4.198 ( 2.348 -2.348 3.648) 4.933 16.413 ( -2.479 2.479 6.741) 7.598 16.895 ( -19.591 19.591 17.983) 33.030 20.308 ( -0.022 0.022 -34.442) 34.442 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.644 ( -1.817 1.817 3.070) 4.004 3.212 ( -11.661 11.661 6.351) 17.672 4.144 ( 3.721 -3.721 -0.665) 5.305 16.528 ( -1.405 1.405 4.110) 4.566 17.694 ( -22.983 22.983 28.368) 43.142 19.883 ( -1.227 1.227 -38.375) 38.414 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( -0.881 0.881 1.249) 1.765 3.540 ( -8.818 8.818 7.362) 14.482 4.002 ( 5.345 -5.345 -5.176) 9.162 16.565 ( 1.389 -1.389 1.746) 2.628 18.517 ( -3.982 3.982 39.428) 39.828 19.556 ( -19.441 19.441 -43.471) 51.436 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.716 ( 0.370 -0.370 0.000) 0.523 3.758 ( 9.684 -9.684 0.000) 13.695 3.811 ( -7.390 7.390 -0.000) 10.451 16.497 ( 5.206 -5.206 0.000) 7.362 18.456 ( 20.382 -20.382 0.000) 28.825 20.100 ( -38.653 38.653 -0.000) 54.664 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 0.000 -0.000 5.941) 5.941 2.487 ( 0.000 -0.000 5.941) 5.941 4.264 ( 0.000 -0.000 5.148) 5.148 16.338 ( 0.000 -0.000 6.998) 6.998 16.338 ( 0.000 -0.000 6.998) 6.998 20.344 ( -0.000 0.000 -26.692) 26.692 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( -1.194 1.194 3.848) 4.202 2.652 ( -8.451 8.451 4.052) 12.620 4.289 ( 1.741 -1.741 2.557) 3.549 16.429 ( -1.683 1.683 4.563) 5.146 16.595 ( -15.256 15.256 6.954) 22.668 20.030 ( 3.061 -3.061 -20.977) 21.419 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( -1.725 1.725 1.776) 3.017 2.955 ( -12.957 12.957 2.341) 18.473 4.242 ( 3.719 -3.719 0.605) 5.294 16.519 ( -2.268 2.268 2.176) 3.876 17.233 ( -29.853 29.853 8.669) 43.099 19.681 ( 8.181 -8.181 -15.306) 19.187 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( -1.550 1.550 -0.000) 2.191 3.292 ( -13.414 13.414 -0.000) 18.970 4.129 ( 5.855 -5.855 0.000) 8.280 16.576 ( -1.201 1.201 -0.000) 1.698 18.156 ( -39.809 39.809 -0.000) 56.298 19.296 ( 14.280 -14.280 0.000) 20.194 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 0.000 -0.000 1.976) 1.976 2.581 ( 0.000 -0.000 1.976) 1.976 4.333 ( 0.000 -0.000 1.138) 1.138 16.448 ( 0.000 -0.000 2.283) 2.283 16.448 ( 0.000 -0.000 2.283) 2.283 19.892 ( -0.000 0.000 -10.073) 10.073 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.607 ( -1.091 1.091 -0.000) 1.542 2.701 ( -8.581 8.581 -0.000) 12.135 4.316 ( 1.955 -1.955 0.000) 2.765 16.483 ( -1.633 1.633 -0.000) 2.310 16.681 ( -17.963 17.963 -0.000) 25.404 19.770 ( 5.175 -5.175 0.000) 7.318 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 0.000 13.193 19.886) 23.864 1.415 ( 0.000 17.272 17.155) 24.344 2.305 ( 0.000 12.519 35.221) 37.380 14.866 ( 0.000 -4.491 15.245) 15.892 15.090 ( 0.000 9.862 15.908) 18.717 23.256 ( -0.000 3.178 -15.659) 15.978 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -1.712 14.833 15.969) 21.862 1.835 ( -5.434 13.499 15.869) 21.531 2.880 ( -6.542 13.604 27.706) 31.551 15.050 ( -4.363 -1.188 17.063) 17.652 15.411 ( 4.109 14.150 18.071) 23.317 23.107 ( -4.159 1.910 -18.583) 19.138 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( -1.352 13.500 11.016) 17.477 2.218 ( -4.318 8.575 15.792) 18.481 3.431 ( -11.111 13.262 19.595) 26.140 15.339 ( -7.382 1.644 18.370) 19.866 15.754 ( 7.036 16.777 19.128) 26.398 22.957 ( -8.027 0.478 -21.155) 22.632 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( -1.018 10.121 7.245) 12.488 2.509 ( -0.450 5.044 14.507) 15.366 3.911 ( -12.705 11.161 11.950) 20.707 15.678 ( -7.637 2.217 18.273) 19.928 16.083 ( 10.192 16.784 18.993) 27.319 22.809 ( -12.014 -0.583 -23.289) 26.211 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( -0.331 6.108 4.471) 7.577 2.697 ( 3.371 2.650 12.279) 13.006 4.268 ( -11.169 7.424 4.893) 14.276 15.978 ( -4.566 1.025 15.454) 16.147 16.345 ( 13.817 13.134 18.360) 26.467 22.683 ( -16.344 -0.935 -24.339) 29.332 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.606 ( 0.793 2.028 2.377) 3.223 2.788 ( 6.668 0.831 9.604) 11.722 4.459 ( -7.181 2.601 -1.596) 7.802 16.155 ( 1.619 0.089 9.315) 9.456 16.491 ( 16.675 5.136 17.859) 24.968 22.607 ( -20.540 -0.445 -23.484) 31.202 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 0.000 11.432 17.410) 20.828 1.806 ( 0.000 12.581 15.434) 19.912 3.081 ( 0.000 5.510 29.018) 29.537 15.292 ( 0.000 -4.917 19.486) 20.097 15.504 ( 0.000 10.645 18.130) 21.024 22.753 ( -0.000 6.200 -26.333) 27.053 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 1.997 12.019 12.945) 17.777 2.205 ( -7.658 12.021 14.782) 20.535 3.475 ( -3.754 6.109 21.595) 22.755 15.519 ( -4.478 -2.265 21.186) 21.773 15.856 ( 3.786 15.291 18.652) 24.414 22.519 ( -5.062 6.053 -30.412) 31.419 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 0.888 9.911 9.354) 13.658 2.580 ( -4.692 8.511 14.237) 17.238 3.827 ( -7.366 6.670 13.211) 16.531 15.831 ( -6.392 -0.430 21.529) 22.462 16.220 ( 6.769 17.429 19.959) 27.348 22.293 ( -10.290 5.283 -34.092) 36.001 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 0.775 6.955 6.426) 9.501 2.847 ( 0.417 4.003 13.696) 14.275 4.115 ( -9.269 6.202 4.980) 12.214 16.133 ( -3.256 0.229 17.924) 18.219 16.578 ( 8.930 14.237 23.465) 28.862 22.087 ( -16.243 5.096 -36.632) 40.394 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( 1.403 3.769 4.087) 5.734 2.995 ( 4.994 -0.009 12.686) 13.634 4.299 ( -8.205 3.997 -2.237) 9.397 16.313 ( 3.577 0.457 11.367) 11.925 16.877 ( 11.602 4.899 26.653) 29.479 21.947 ( -22.884 6.182 -36.349) 43.395 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( 2.602 0.585 2.299) 3.521 3.034 ( 8.556 -3.502 11.028) 14.390 4.343 ( -4.509 0.521 -7.826) 9.047 16.324 ( 10.544 -0.762 4.943) 11.671 17.020 ( 15.511 -6.680 25.319) 30.434 21.930 ( -28.510 7.940 -31.670) 43.346 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( 4.270 -2.597 1.095) 5.116 2.970 ( 11.393 -6.902 8.416) 15.757 4.235 ( 0.904 -3.284 -10.917) 11.436 16.168 ( 15.966 -3.137 -0.111) 16.271 16.947 ( 18.612 -16.017 19.626) 31.434 22.057 ( -30.804 8.499 -23.395) 39.604 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( 6.405 -5.862 0.564) 8.701 2.795 ( 13.614 -10.449 4.457) 17.731 3.995 ( 7.389 -6.628 -10.447) 14.410 15.885 ( 19.060 -5.212 -2.954) 19.979 16.683 ( 20.009 -20.696 12.443) 31.361 22.289 ( -29.500 6.879 -14.365) 33.525 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 9.079 -9.163 0.827) 12.925 2.503 ( 15.130 -13.824 -0.124) 20.495 3.667 ( 14.548 -9.268 -6.233) 18.341 15.548 ( 19.758 -5.298 -2.887) 20.659 16.298 ( 20.171 -20.983 5.770) 29.672 22.564 ( -26.200 3.848 -6.434) 27.252 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 11.815 -11.654 0.000) 16.595 2.120 ( 16.474 -16.250 0.000) 23.140 3.288 ( 21.697 -11.557 0.000) 24.583 15.248 ( 18.773 -2.719 0.000) 18.969 15.858 ( 19.463 -18.323 0.000) 26.731 22.844 ( -22.398 0.619 -0.000) 22.406 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( 0.000 9.493 12.657) 15.822 2.150 ( 0.000 10.818 13.798) 17.533 3.669 ( 0.000 1.433 20.184) 20.235 15.758 ( 0.000 -1.328 19.045) 19.091 15.923 ( 0.000 11.675 16.456) 20.177 22.017 ( -0.000 6.350 -34.764) 35.339 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 3.374 9.486 10.117) 14.273 2.526 ( -8.606 12.118 11.920) 19.052 3.894 ( -1.577 1.048 13.468) 13.601 16.018 ( -3.007 1.710 19.847) 20.147 16.284 ( 0.268 16.311 17.179) 23.691 21.685 ( -4.955 6.271 -38.608) 39.426 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 2.524 7.753 7.325) 10.960 2.890 ( -6.405 9.282 11.620) 16.193 4.054 ( -3.609 1.235 5.962) 7.078 16.295 ( 0.537 4.482 16.200) 16.817 16.731 ( -2.373 15.493 23.636) 28.361 21.368 ( -10.910 6.163 -42.422) 44.233 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( 2.529 5.418 4.905) 7.734 3.159 ( -1.141 3.927 12.395) 13.052 4.150 ( -5.287 1.577 -1.802) 5.804 16.475 ( 6.198 4.974 10.757) 13.374 17.229 ( -0.395 7.719 30.833) 31.788 21.106 ( -19.354 8.316 -44.472) 49.208 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( 3.217 2.940 2.926) 5.249 3.302 ( 4.462 -2.235 13.017) 13.941 4.171 ( -5.169 1.360 -8.253) 9.832 16.515 ( 11.531 2.615 5.896) 13.213 17.583 ( 8.013 -5.701 31.299) 32.808 21.015 ( -29.846 13.526 -40.028) 51.730 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( 4.389 0.501 1.441) 4.647 3.306 ( 8.847 -8.285 11.226) 16.521 4.112 ( -2.540 0.377 -10.647) 10.952 16.404 ( 16.093 -1.273 2.012) 16.269 17.611 ( 16.114 -18.256 21.751) 32.650 21.203 ( -36.460 17.083 -26.353) 48.121 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( 5.895 -1.938 0.499) 6.226 3.156 ( 11.562 -13.227 5.655) 18.456 3.998 ( 2.428 -1.644 -6.972) 7.563 16.162 ( 19.168 -4.995 -0.220) 19.809 17.321 ( 19.453 -23.850 9.386) 32.177 21.614 ( -35.760 14.815 -11.048) 40.253 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 7.595 -4.665 0.000) 8.913 2.862 ( 13.308 -15.726 0.000) 20.601 3.851 ( 8.575 -5.066 0.000) 9.960 15.848 ( 20.300 -6.705 0.000) 21.379 16.847 ( 20.265 -23.843 0.000) 31.292 22.101 ( -31.323 9.374 -0.000) 32.695 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( 0.000 7.956 9.383) 12.302 2.432 ( 0.000 10.638 9.898) 14.531 4.043 ( 0.000 -1.253 11.365) 11.434 16.181 ( 0.000 4.992 16.132) 16.887 16.270 ( 0.000 12.794 12.375) 17.800 21.141 ( -0.000 3.488 -37.362) 37.525 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( 4.426 8.286 7.070) 11.758 2.769 ( -9.870 12.605 8.397) 18.078 4.124 ( 0.156 -2.550 6.109) 6.622 16.420 ( 5.594 9.882 13.107) 17.342 16.693 ( -12.119 17.061 17.517) 27.291 20.736 ( -3.193 1.941 -39.409) 39.586 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( 3.919 6.928 4.730) 9.259 3.129 ( -9.377 10.924 8.321) 16.628 4.125 ( 0.166 -3.493 0.501) 3.533 16.589 ( 8.952 10.733 8.678) 16.452 17.347 ( -16.419 16.525 27.471) 36.018 20.331 ( -8.295 2.013 -42.986) 43.826 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( 3.959 5.008 2.686) 6.926 3.433 ( -5.302 6.100 10.237) 13.043 4.049 ( -0.131 -3.645 -5.932) 6.964 16.659 ( 12.152 8.202 4.907) 15.460 18.030 ( -7.309 3.571 36.197) 37.100 20.022 ( -21.409 10.352 -45.314) 51.175 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( 4.444 2.895 1.071) 5.411 3.613 ( 3.340 -4.384 12.855) 13.986 3.926 ( -3.093 0.757 -11.640) 12.068 16.606 ( 15.371 3.582 1.826) 15.889 18.267 ( 12.684 -19.265 21.424) 31.480 20.175 ( -40.539 25.586 -25.081) 54.103 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( 5.157 0.673 0.000) 5.201 3.485 ( 9.740 -13.145 0.000) 16.360 3.937 ( -2.816 3.363 -0.000) 4.386 16.427 ( 17.921 -1.502 0.000) 17.984 17.906 ( 18.264 -25.212 0.000) 31.133 20.849 ( -41.396 23.226 -0.000) 47.467 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 0.000 7.483 5.818) 9.478 2.621 ( 0.000 10.615 5.943) 12.165 4.228 ( 0.000 -2.952 4.558) 5.431 16.506 ( 0.000 13.764 7.413) 15.633 16.517 ( 0.000 13.483 11.795) 17.914 20.311 ( -0.000 -2.519 -30.409) 30.514 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( 5.312 8.009 3.673) 10.288 2.923 ( -11.283 13.235 4.440) 17.950 4.208 ( 1.441 -4.936 1.547) 5.369 16.642 ( 11.466 15.028 5.855) 19.789 17.095 ( -23.781 24.241 14.790) 37.039 19.899 ( 1.069 -7.360 -28.357) 29.316 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( 4.801 6.800 1.646) 8.485 3.273 ( -12.459 13.021 3.319) 18.324 4.112 ( 3.370 -7.140 -0.821) 7.938 16.723 ( 12.609 13.430 2.734) 18.623 17.981 ( -33.068 29.025 21.966) 49.178 19.427 ( 2.774 -11.486 -28.141) 30.521 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( 4.529 4.992 -0.000) 6.740 3.587 ( -11.105 11.028 -0.000) 15.650 3.944 ( 5.889 -9.636 0.000) 11.293 16.717 ( 14.030 9.191 -0.000) 16.772 18.859 ( 13.122 -22.051 0.000) 25.660 19.079 ( -44.967 35.390 -0.000) 57.223 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( 0.000 7.501 1.986) 7.759 2.716 ( -0.000 10.627 1.981) 10.810 4.287 ( -0.000 -3.795 0.947) 3.912 16.624 ( 0.000 14.331 2.437) 14.537 16.722 ( -0.000 21.301 4.773) 21.829 19.782 ( -0.000 -9.080 -12.202) 15.210 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.729 ( 5.682 8.020 -0.000) 9.829 2.976 ( -11.954 13.568 -0.000) 18.083 4.223 ( 1.962 -5.836 0.000) 6.157 16.711 ( 12.710 16.292 -0.000) 20.663 17.298 ( -29.462 31.587 -0.000) 43.194 19.528 ( 4.939 -14.929 0.000) 15.725 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( 0.000 8.738 10.321) 13.523 2.479 ( 0.000 15.784 13.490) 20.763 3.734 ( 0.000 4.113 15.332) 15.874 15.752 ( 0.000 1.492 22.750) 22.799 16.312 ( 0.000 20.186 18.023) 27.062 22.156 ( -0.000 3.430 -34.719) 34.888 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( 2.333 6.472 8.237) 10.732 2.830 ( -1.332 13.526 12.203) 18.266 3.940 ( -4.301 2.622 8.181) 9.608 16.071 ( -1.467 2.847 23.414) 23.632 16.757 ( 4.618 22.593 18.074) 29.299 21.780 ( -7.581 -0.039 -38.817) 39.551 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.677 ( 2.666 3.959 6.207) 7.830 3.096 ( 3.279 8.678 11.605) 14.857 4.094 ( -7.915 1.642 0.881) 8.132 16.373 ( 1.536 1.924 20.916) 21.061 17.152 ( 9.987 19.251 19.697) 29.296 21.431 ( -17.932 -2.393 -41.435) 45.212 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.737 ( 3.360 1.323 4.558) 5.815 3.231 ( 7.849 2.934 10.515) 13.445 4.181 ( -8.473 0.609 -5.198) 9.960 16.551 ( 7.836 0.595 15.040) 16.969 17.407 ( 16.328 7.842 20.380) 27.266 21.202 ( -30.198 -1.537 -39.366) 49.638 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( 0.000 7.215 8.545) 11.184 2.758 ( 0.000 15.650 9.834) 18.484 4.012 ( 0.000 -1.216 7.995) 8.087 16.308 ( 0.000 4.827 23.564) 24.054 16.696 ( 0.000 22.144 13.892) 26.141 21.229 ( -0.000 2.713 -41.792) 41.880 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( 4.144 5.737 6.840) 9.843 3.082 ( -3.943 13.453 8.889) 16.600 4.058 ( -2.023 -2.813 2.010) 4.006 16.632 ( 5.368 6.008 22.594) 23.988 17.164 ( -3.509 22.353 16.714) 28.130 20.764 ( -7.880 -0.785 -44.980) 45.671 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.814 ( 5.122 4.084 4.991) 8.235 3.350 ( -0.378 7.516 9.735) 12.304 4.046 ( -4.406 -2.896 -4.512) 6.939 16.826 ( 13.614 6.733 15.712) 21.852 17.663 ( -1.482 11.098 24.391) 26.837 20.373 ( -21.238 0.126 -45.934) 50.607 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( 5.927 2.220 3.274) 7.126 3.477 ( 5.371 -2.414 10.179) 11.760 4.004 ( -5.966 0.181 -9.161) 10.934 16.840 ( 20.073 5.110 8.551) 22.409 17.922 ( 9.491 -9.914 21.841) 25.795 20.278 ( -38.650 8.492 -35.329) 53.048 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( 6.825 0.237 1.701) 7.037 3.394 ( 8.357 -12.106 4.833) 15.484 3.989 ( -2.997 3.094 -5.912) 7.315 16.680 ( 24.157 1.501 2.786) 24.364 17.731 ( 14.828 -24.272 8.636) 29.725 20.629 ( -45.441 11.834 -14.467) 49.135 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.716 ( 7.673 -2.201 0.000) 7.983 3.139 ( 9.790 -15.647 0.000) 18.458 3.986 ( 2.686 1.172 0.000) 2.931 16.391 ( 25.021 -2.142 0.000) 25.112 17.284 ( 15.990 -26.228 0.000) 30.718 21.199 ( -43.178 6.772 -0.000) 43.706 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( 0.000 7.247 6.002) 9.410 2.947 ( -0.000 15.638 5.954) 16.733 4.130 ( -0.000 -5.093 2.384) 5.623 16.864 ( 0.000 12.932 22.685) 26.113 16.965 ( -0.000 23.803 8.528) 25.285 20.236 ( -0.000 -3.739 -39.520) 39.697 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( 6.231 6.588 4.137) 9.968 3.251 ( -7.711 13.872 5.135) 16.681 4.060 ( 0.503 -7.366 -1.201) 7.481 17.061 ( 21.330 17.428 11.616) 29.894 17.628 ( -23.569 18.924 23.204) 38.105 19.713 ( -5.278 -7.645 -40.965) 42.005 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.901 ( 7.188 5.233 1.997) 9.112 3.552 ( -7.099 9.638 6.309) 13.531 3.913 ( 1.410 -8.793 -5.175) 10.300 17.079 ( 24.617 14.449 5.261) 29.025 18.356 ( -10.032 -2.359 33.494) 35.044 19.307 ( -25.708 5.143 -41.895) 49.422 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.876 ( 7.234 3.167 0.000) 7.897 3.672 ( 5.927 -13.099 0.000) 14.378 3.816 ( -6.942 8.299 -0.000) 10.820 16.943 ( 25.779 8.269 0.000) 27.073 18.266 ( 11.648 -27.152 0.000) 29.545 19.765 ( -47.897 21.300 -0.000) 52.419 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( 0.000 7.970 2.256) 8.283 3.042 ( -0.000 15.650 1.992) 15.776 4.153 ( -0.000 -7.414 0.139) 7.415 17.100 ( 0.000 24.763 2.849) 24.927 17.327 ( -0.000 25.812 13.180) 28.982 19.477 ( -0.000 -15.924 -20.041) 25.597 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( 7.305 7.294 -0.000) 10.323 3.315 ( -9.982 14.426 -0.000) 17.542 4.038 ( 1.974 -9.610 0.000) 9.810 17.191 ( 25.253 22.316 -0.000) 33.700 18.059 ( -37.897 29.693 -0.000) 48.144 19.071 ( 4.520 -22.986 0.000) 23.426 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( 0.000 2.033 6.944) 7.235 3.327 ( -0.000 15.621 5.953) 16.717 3.991 ( -0.000 -6.525 -1.802) 6.769 17.042 ( 0.000 1.217 29.610) 29.635 17.596 ( -0.000 28.191 10.042) 29.926 20.106 ( -0.000 -8.442 -46.937) 47.690 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( 3.649 0.474 5.893) 6.948 3.558 ( 1.489 10.538 5.571) 12.013 3.874 ( -3.617 -7.092 -5.973) 9.953 17.294 ( 14.525 -0.709 25.808) 29.623 18.043 ( 0.769 17.560 12.638) 21.649 19.525 ( -19.774 -9.040 -45.413) 50.350 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.024 ( 0.000 3.635 3.249) 4.876 3.422 ( -0.000 15.614 1.995) 15.741 3.936 ( -0.000 -10.687 -1.820) 10.841 17.757 ( 0.000 29.309 3.403) 29.506 17.776 ( -0.000 8.553 28.932) 30.170 19.064 ( -0.000 -17.643 -36.092) 40.173 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.64e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.042 ( 5.242 2.152 0.000) 5.667 3.649 ( -5.400 13.252 -0.000) 14.310 3.767 ( 1.987 -13.075 0.000) 13.225 17.674 ( 35.742 15.376 0.000) 38.909 18.453 ( 3.987 -28.244 0.000) 28.524 18.642 ( -44.842 19.365 -0.000) 48.844 =================== 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 3/20250 10.0 682.840 682.840 682.840 -0.000 0.000 0.000 3/20250 20.0 261.042 261.042 261.042 -0.000 0.000 0.000 3/20250 30.0 109.741 109.741 109.741 -0.000 0.000 0.000 3/20250 40.0 72.691 72.691 72.691 -0.000 0.000 0.000 3/20250 50.0 59.465 59.465 59.465 -0.000 0.000 0.000 3/20250 60.0 52.636 52.636 52.636 -0.000 0.000 0.000 3/20250 70.0 48.046 48.046 48.046 -0.000 0.000 0.000 3/20250 80.0 44.428 44.428 44.428 -0.000 0.000 0.000 3/20250 90.0 41.295 41.295 41.295 -0.000 0.000 0.000 3/20250 100.0 38.424 38.424 38.424 -0.000 0.000 0.000 3/20250 110.0 35.715 35.715 35.715 -0.000 0.000 0.000 3/20250 120.0 33.137 33.137 33.137 -0.000 0.000 0.000 3/20250 130.0 30.695 30.695 30.695 -0.000 0.000 0.000 3/20250 140.0 28.406 28.406 28.406 -0.000 0.000 0.000 3/20250 150.0 26.289 26.289 26.289 -0.000 0.000 0.000 3/20250 160.0 24.354 24.354 24.354 -0.000 0.000 0.000 3/20250 170.0 22.601 22.601 22.601 -0.000 0.000 0.000 3/20250 180.0 21.023 21.023 21.023 -0.000 0.000 0.000 3/20250 190.0 19.608 19.608 19.608 -0.000 0.000 0.000 3/20250 200.0 18.343 18.343 18.343 -0.000 0.000 0.000 3/20250 210.0 17.212 17.212 17.212 -0.000 0.000 0.000 3/20250 220.0 16.200 16.200 16.200 -0.000 0.000 0.000 3/20250 230.0 15.292 15.292 15.292 -0.000 0.000 0.000 3/20250 240.0 14.476 14.476 14.476 -0.000 0.000 0.000 3/20250 250.0 13.740 13.740 13.740 -0.000 0.000 0.000 3/20250 260.0 13.075 13.075 13.075 -0.000 0.000 0.000 3/20250 270.0 12.471 12.471 12.471 -0.000 0.000 0.000 3/20250 280.0 11.922 11.922 11.922 -0.000 0.000 0.000 3/20250 290.0 11.420 11.420 11.420 -0.000 0.000 0.000 3/20250 300.0 10.961 10.961 10.961 -0.000 0.000 0.000 3/20250 310.0 10.538 10.538 10.538 -0.000 0.000 0.000 3/20250 320.0 10.149 10.149 10.149 -0.000 0.000 0.000 3/20250 330.0 9.789 9.789 9.789 -0.000 0.000 0.000 3/20250 340.0 9.455 9.455 9.455 -0.000 0.000 0.000 3/20250 350.0 9.144 9.144 9.144 -0.000 0.000 0.000 3/20250 360.0 8.855 8.855 8.855 -0.000 0.000 0.000 3/20250 370.0 8.585 8.585 8.585 -0.000 0.000 0.000 3/20250 380.0 8.332 8.332 8.332 -0.000 0.000 0.000 3/20250 390.0 8.095 8.095 8.095 -0.000 0.000 0.000 3/20250 400.0 7.871 7.871 7.871 -0.000 0.000 0.000 3/20250 410.0 7.661 7.661 7.661 -0.000 0.000 0.000 3/20250 420.0 7.463 7.463 7.463 -0.000 0.000 0.000 3/20250 430.0 7.275 7.275 7.275 -0.000 0.000 0.000 3/20250 440.0 7.097 7.097 7.097 -0.000 0.000 0.000 3/20250 450.0 6.929 6.929 6.929 -0.000 0.000 0.000 3/20250 460.0 6.769 6.769 6.769 -0.000 0.000 0.000 3/20250 470.0 6.617 6.617 6.617 -0.000 0.000 0.000 3/20250 480.0 6.472 6.472 6.472 -0.000 0.000 0.000 3/20250 490.0 6.333 6.333 6.333 -0.000 0.000 0.000 3/20250 500.0 6.201 6.201 6.201 -0.000 0.000 0.000 3/20250 510.0 6.075 6.075 6.075 -0.000 0.000 0.000 3/20250 520.0 5.954 5.954 5.954 -0.000 0.000 0.000 3/20250 530.0 5.838 5.838 5.838 -0.000 0.000 0.000 3/20250 540.0 5.727 5.727 5.727 -0.000 0.000 0.000 3/20250 550.0 5.620 5.620 5.620 -0.000 0.000 0.000 3/20250 560.0 5.518 5.518 5.518 -0.000 0.000 0.000 3/20250 570.0 5.419 5.419 5.419 -0.000 0.000 0.000 3/20250 580.0 5.325 5.325 5.325 -0.000 0.000 0.000 3/20250 590.0 5.233 5.233 5.233 -0.000 0.000 0.000 3/20250 600.0 5.145 5.145 5.145 -0.000 0.000 0.000 3/20250 610.0 5.060 5.060 5.060 -0.000 0.000 0.000 3/20250 620.0 4.978 4.978 4.978 -0.000 0.000 0.000 3/20250 630.0 4.899 4.899 4.899 -0.000 0.000 0.000 3/20250 640.0 4.822 4.822 4.822 -0.000 0.000 0.000 3/20250 650.0 4.748 4.748 4.748 -0.000 0.000 0.000 3/20250 660.0 4.676 4.676 4.676 -0.000 0.000 0.000 3/20250 670.0 4.607 4.607 4.607 -0.000 0.000 0.000 3/20250 680.0 4.540 4.540 4.540 -0.000 0.000 0.000 3/20250 690.0 4.474 4.474 4.474 -0.000 0.000 0.000 3/20250 700.0 4.411 4.411 4.411 -0.000 0.000 0.000 3/20250 710.0 4.350 4.350 4.350 -0.000 0.000 0.000 3/20250 720.0 4.290 4.290 4.290 -0.000 0.000 0.000 3/20250 730.0 4.232 4.232 4.232 -0.000 0.000 0.000 3/20250 740.0 4.176 4.176 4.176 -0.000 0.000 0.000 3/20250 750.0 4.121 4.121 4.121 -0.000 0.000 0.000 3/20250 760.0 4.067 4.067 4.067 -0.000 0.000 0.000 3/20250 770.0 4.016 4.016 4.016 -0.000 0.000 0.000 3/20250 780.0 3.965 3.965 3.965 -0.000 0.000 0.000 3/20250 790.0 3.916 3.916 3.916 -0.000 0.000 0.000 3/20250 800.0 3.868 3.868 3.868 -0.000 0.000 0.000 3/20250 810.0 3.821 3.821 3.821 -0.000 0.000 0.000 3/20250 820.0 3.776 3.776 3.776 -0.000 0.000 0.000 3/20250 830.0 3.731 3.731 3.731 -0.000 0.000 0.000 3/20250 840.0 3.688 3.688 3.688 -0.000 0.000 0.000 3/20250 850.0 3.645 3.645 3.645 -0.000 0.000 0.000 3/20250 860.0 3.604 3.604 3.604 -0.000 0.000 0.000 3/20250 870.0 3.564 3.564 3.564 -0.000 0.000 0.000 3/20250 880.0 3.524 3.524 3.524 -0.000 0.000 0.000 3/20250 890.0 3.486 3.486 3.486 -0.000 0.000 0.000 3/20250 900.0 3.448 3.448 3.448 -0.000 0.000 0.000 3/20250 910.0 3.411 3.411 3.411 -0.000 0.000 0.000 3/20250 920.0 3.375 3.375 3.375 -0.000 0.000 0.000 3/20250 930.0 3.340 3.340 3.340 -0.000 0.000 0.000 3/20250 940.0 3.305 3.305 3.305 -0.000 0.000 0.000 3/20250 950.0 3.272 3.272 3.272 -0.000 0.000 0.000 3/20250 960.0 3.239 3.239 3.239 -0.000 0.000 0.000 3/20250 970.0 3.206 3.206 3.206 -0.000 0.000 0.000 3/20250 980.0 3.174 3.174 3.174 -0.000 0.000 0.000 3/20250 990.0 3.143 3.143 3.143 -0.000 0.000 0.000 3/20250 1000.0 3.113 3.113 3.113 -0.000 0.000 0.000 3/20250 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:45:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|