----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:14:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] 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: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.110244000000000 4.110244000000000 b 4.110244000000000 0.000000000000000 4.110244000000000 c 4.110244000000000 4.110244000000000 0.000000000000000 Atomic positions (fractional): *1 F 0.77212657140947 0.77212657140947 0.22787342859053 18.998 2 F 0.77212657140947 0.22787342859053 0.77212657140947 18.998 3 F 0.22787342859053 0.77212657140947 0.22787342859053 18.998 4 F 0.22787342859053 0.22787342859053 0.77212657140947 18.998 5 F 0.77212657140947 0.22787342859053 0.22787342859053 18.998 6 F 0.22787342859053 0.77212657140947 0.77212657140947 18.998 *7 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 *8 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.220488000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.220488000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.220488000000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.77212657140947 18.998 > 1 2 F 0.50000000000000 0.27212657140947 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.72787342859053 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.72787342859053 18.998 > 4 5 F 0.22787342859053 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.77212657140947 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.00000000000000 0.50000000000000 0.27212657140947 18.998 > 1 8 F 0.50000000000000 0.77212657140947 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.22787342859053 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.22787342859053 18.998 > 4 11 F 0.22787342859053 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.77212657140947 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.50000000000000 0.00000000000000 0.27212657140947 18.998 > 1 14 F 0.00000000000000 0.27212657140947 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.72787342859053 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.22787342859053 18.998 > 4 17 F 0.72787342859053 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.27212657140947 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.50000000000000 0.50000000000000 0.77212657140947 18.998 > 1 20 F 0.00000000000000 0.77212657140947 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.22787342859053 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.72787342859053 18.998 > 4 23 F 0.72787342859053 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.27212657140947 0.50000000000000 0.00000000000000 18.998 > 6 *25 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 7 26 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 7 27 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 7 28 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 7 *29 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 8 30 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 8 31 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 8 32 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.220488000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.220488000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.220488000000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.77212657140947 18.998 > 1 2 F 0.50000000000000 0.27212657140947 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.72787342859053 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.72787342859053 18.998 > 4 5 F 0.22787342859053 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.77212657140947 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.00000000000000 0.50000000000000 0.27212657140947 18.998 > 1 8 F 0.50000000000000 0.77212657140947 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.22787342859053 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.22787342859053 18.998 > 4 11 F 0.22787342859053 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.77212657140947 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.50000000000000 0.00000000000000 0.27212657140947 18.998 > 1 14 F 0.00000000000000 0.27212657140947 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.72787342859053 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.22787342859053 18.998 > 4 17 F 0.72787342859053 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.27212657140947 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.50000000000000 0.50000000000000 0.77212657140947 18.998 > 1 20 F 0.00000000000000 0.77212657140947 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.22787342859053 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.72787342859053 18.998 > 4 23 F 0.72787342859053 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.27212657140947 0.50000000000000 0.00000000000000 18.998 > 6 *25 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 7 26 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 7 27 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 7 28 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 7 *29 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 8 30 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 8 31 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 8 32 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1696842 0.0000000 0.0000000 0.0000000 2.1696842 0.0000000 0.0000000 0.0000000 2.1696842 -------------------------- Born effective charges -------------------------- 1 F -0.5761458 0.0000000 0.0000000 0.0000000 -0.5761458 0.0000000 0.0000000 0.0000000 -2.4906271 2 F -0.5761458 0.0000000 0.0000000 0.0000000 -2.4906271 0.0000000 0.0000000 0.0000000 -0.5761458 3 F -0.5761458 0.0000000 0.0000000 0.0000000 -2.4906271 0.0000000 0.0000000 0.0000000 -0.5761458 4 F -0.5761458 0.0000000 0.0000000 0.0000000 -0.5761458 0.0000000 0.0000000 0.0000000 -2.4906271 5 F -2.4906271 0.0000000 0.0000000 0.0000000 -0.5761458 0.0000000 0.0000000 0.0000000 -0.5761458 6 F -2.4906271 0.0000000 0.0000000 0.0000000 -0.5761458 0.0000000 0.0000000 0.0000000 -0.5761458 7 Ca 2.8321205 0.0000000 0.0000000 0.0000000 2.8321205 0.0000000 0.0000000 0.0000000 2.8321205 8 Ti 4.4537171 0.0000000 0.0000000 0.0000000 4.4537171 0.0000000 0.0000000 0.0000000 4.4537171 ---------------------------------------------------------------------------- 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: 96/96 Permutation basis: 1653/1653 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 50 Number of blocks in projector: 50 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: 44 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 3 Use standard eigh solver. Tree of FC basis block matrices: - (50, 46), data: False |-- (3, 3), data: True |-- (3, 3), data: True |-- (44, 40), data: True ----- Solver_atoms: 1 -- 32 / 32 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.004 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.005 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 96/96 Permutation basis: 1653/1653 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 50 Number of blocks in projector: 50 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: 44 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 3 Use standard eigh solver. Tree of FC basis block matrices: - (50, 46), data: False |-- (3, 3), data: True |-- (3, 3), data: True |-- (44, 40), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:14:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:14:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] 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 4.110244000000000 4.110244000000000 b 4.110244000000000 0.000000000000000 4.110244000000000 c 4.110244000000000 4.110244000000000 0.000000000000000 Atomic positions (fractional): 1 F 0.77212657140947 0.77212657140947 0.22787342859053 18.998 2 F 0.77212657140947 0.22787342859053 0.77212657140947 18.998 3 F 0.22787342859053 0.77212657140947 0.22787342859053 18.998 4 F 0.22787342859053 0.22787342859053 0.77212657140947 18.998 5 F 0.77212657140947 0.22787342859053 0.22787342859053 18.998 6 F 0.22787342859053 0.77212657140947 0.77212657140947 18.998 7 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 8 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.220488000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.220488000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.220488000000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.77212657140947 18.998 > 1 2 F 0.50000000000000 0.27212657140947 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.72787342859053 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.72787342859053 18.998 > 4 5 F 0.22787342859053 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.77212657140947 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.00000000000000 0.50000000000000 0.27212657140947 18.998 > 1 8 F 0.50000000000000 0.77212657140947 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.22787342859053 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.22787342859053 18.998 > 4 11 F 0.22787342859053 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.77212657140947 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.50000000000000 0.00000000000000 0.27212657140947 18.998 > 1 14 F 0.00000000000000 0.27212657140947 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.72787342859053 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.22787342859053 18.998 > 4 17 F 0.72787342859053 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.27212657140947 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.50000000000000 0.50000000000000 0.77212657140947 18.998 > 1 20 F 0.00000000000000 0.77212657140947 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.22787342859053 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.72787342859053 18.998 > 4 23 F 0.72787342859053 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.27212657140947 0.50000000000000 0.00000000000000 18.998 > 6 25 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 25 26 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 25 27 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 25 28 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 25 29 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 29 30 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 29 31 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 29 32 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 29 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1696842 0.0000000 0.0000000 0.0000000 2.1696842 0.0000000 0.0000000 0.0000000 2.1696842 -------------------------- Born effective charges -------------------------- 1 F -0.5761458 0.0000000 0.0000000 0.0000000 -0.5761458 0.0000000 0.0000000 0.0000000 -2.4906271 2 F -0.5761458 0.0000000 0.0000000 0.0000000 -2.4906271 0.0000000 0.0000000 0.0000000 -0.5761458 3 F -0.5761458 0.0000000 0.0000000 0.0000000 -2.4906271 0.0000000 0.0000000 0.0000000 -0.5761458 4 F -0.5761458 0.0000000 0.0000000 0.0000000 -0.5761458 0.0000000 0.0000000 0.0000000 -2.4906271 5 F -2.4906271 0.0000000 0.0000000 0.0000000 -0.5761458 0.0000000 0.0000000 0.0000000 -0.5761458 6 F -2.4906271 0.0000000 0.0000000 0.0000000 -0.5761458 0.0000000 0.0000000 0.0000000 -0.5761458 7 Ca 2.8321205 0.0000000 0.0000000 0.0000000 2.8321205 0.0000000 0.0000000 0.0000000 2.8321205 8 Ti 4.4537171 0.0000000 0.0000000 0.0000000 4.4537171 0.0000000 0.0000000 0.0000000 4.4537171 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, 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: -0.00000044 (zzz) -0.00000044 (zzz) -0.00000044 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:14:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:14:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] 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 4.110244000000000 4.110244000000000 b 4.110244000000000 0.000000000000000 4.110244000000000 c 4.110244000000000 4.110244000000000 0.000000000000000 Atomic positions (fractional): 1 F 0.77212657140947 0.77212657140947 0.22787342859053 18.998 2 F 0.77212657140947 0.22787342859053 0.77212657140947 18.998 3 F 0.22787342859053 0.77212657140947 0.22787342859053 18.998 4 F 0.22787342859053 0.22787342859053 0.77212657140947 18.998 5 F 0.77212657140947 0.22787342859053 0.22787342859053 18.998 6 F 0.22787342859053 0.77212657140947 0.77212657140947 18.998 7 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 8 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.220488000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.220488000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.220488000000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.77212657140947 18.998 > 1 2 F 0.50000000000000 0.27212657140947 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.72787342859053 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.72787342859053 18.998 > 4 5 F 0.22787342859053 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.77212657140947 0.00000000000000 0.00000000000000 18.998 > 6 7 F 0.00000000000000 0.50000000000000 0.27212657140947 18.998 > 1 8 F 0.50000000000000 0.77212657140947 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.22787342859053 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.22787342859053 18.998 > 4 11 F 0.22787342859053 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.77212657140947 0.50000000000000 0.50000000000000 18.998 > 6 13 F 0.50000000000000 0.00000000000000 0.27212657140947 18.998 > 1 14 F 0.00000000000000 0.27212657140947 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.72787342859053 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.22787342859053 18.998 > 4 17 F 0.72787342859053 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.27212657140947 0.00000000000000 0.50000000000000 18.998 > 6 19 F 0.50000000000000 0.50000000000000 0.77212657140947 18.998 > 1 20 F 0.00000000000000 0.77212657140947 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.22787342859053 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.72787342859053 18.998 > 4 23 F 0.72787342859053 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.27212657140947 0.50000000000000 0.00000000000000 18.998 > 6 25 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 25 26 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 25 27 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 25 28 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 25 29 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 29 30 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 29 31 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 29 32 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 29 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.1696842 0.0000000 0.0000000 0.0000000 2.1696842 0.0000000 0.0000000 0.0000000 2.1696842 -------------------------- Born effective charges -------------------------- 1 F -0.5761458 0.0000000 0.0000000 0.0000000 -0.5761458 0.0000000 0.0000000 0.0000000 -2.4906271 2 F -0.5761458 0.0000000 0.0000000 0.0000000 -2.4906271 0.0000000 0.0000000 0.0000000 -0.5761458 3 F -0.5761458 0.0000000 0.0000000 0.0000000 -2.4906271 0.0000000 0.0000000 0.0000000 -0.5761458 4 F -0.5761458 0.0000000 0.0000000 0.0000000 -0.5761458 0.0000000 0.0000000 0.0000000 -2.4906271 5 F -2.4906271 0.0000000 0.0000000 0.0000000 -0.5761458 0.0000000 0.0000000 0.0000000 -0.5761458 6 F -2.4906271 0.0000000 0.0000000 0.0000000 -0.5761458 0.0000000 0.0000000 0.0000000 -0.5761458 7 Ca 2.8321205 0.0000000 0.0000000 0.0000000 2.8321205 0.0000000 0.0000000 0.0000000 2.8321205 8 Ti 4.4537171 0.0000000 0.0000000 0.0000000 4.4537171 0.0000000 0.0000000 0.0000000 4.4537171 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000044 (zzz) -0.00000044 (zzz) -0.00000044 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 11 ] 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: 0.80, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 56 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 0.292 ( 0.000 0.000 0.000) 0.000 0.292 ( 0.000 0.000 0.000) 0.000 0.292 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 5.770 ( 0.000 0.000 0.000) 0.000 5.770 ( 0.000 0.000 0.000) 0.000 5.770 ( 0.000 0.000 0.000) 0.000 7.812 ( 0.000 0.000 0.000) 0.000 7.812 ( 0.000 0.000 0.000) 0.000 7.812 ( 0.000 0.000 0.000) 0.000 9.732 ( 0.000 0.000 0.000) 0.000 9.732 ( 0.000 0.000 0.000) 0.000 9.732 ( 0.000 0.000 0.000) 0.000 14.502 ( 0.000 0.000 0.000) 0.000 14.502 ( 0.000 0.000 0.000) 0.000 16.468 ( 0.000 0.000 0.000) 0.000 16.468 ( 0.000 0.000 0.000) 0.000 16.468 ( 0.000 0.000 0.000) 0.000 19.374 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( -11.285 11.285 11.285) 19.547 0.579 ( -12.863 12.863 12.863) 22.279 0.579 ( -12.863 12.863 12.863) 22.279 0.905 ( -26.698 26.698 26.698) 46.243 0.905 ( -26.698 26.698 26.698) 46.243 0.941 ( -28.134 28.134 28.134) 48.729 4.014 ( 0.929 -0.929 -0.929) 1.610 4.059 ( -1.692 1.692 1.692) 2.930 4.059 ( -1.692 1.692 1.692) 2.930 5.795 ( -1.525 1.525 1.525) 2.641 5.795 ( -1.525 1.525 1.525) 2.641 7.565 ( 2.904 -2.904 -2.904) 5.029 7.787 ( 1.444 -1.444 -1.444) 2.500 7.787 ( 1.444 -1.444 -1.444) 2.500 7.863 ( -2.663 2.663 2.663) 4.613 9.673 ( 3.568 -3.568 -3.568) 6.179 9.673 ( 3.568 -3.568 -3.568) 6.179 9.919 ( 3.278 -3.278 -3.278) 5.678 14.504 ( -0.121 0.121 0.121) 0.210 14.504 ( -0.121 0.121 0.121) 0.210 16.458 ( 0.618 -0.618 -0.618) 1.071 16.458 ( 0.618 -0.618 -0.618) 1.071 19.371 ( 0.163 -0.163 -0.163) 0.283 20.876 ( 3.035 -3.035 -3.035) 5.256 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -11.548 11.548 11.548) 20.002 1.012 ( -12.717 12.717 12.717) 22.026 1.012 ( -12.717 12.717 12.717) 22.026 1.756 ( -24.223 24.223 24.223) 41.955 1.756 ( -24.223 24.223 24.223) 41.955 1.856 ( -26.840 26.840 26.840) 46.489 3.970 ( 1.699 -1.699 -1.699) 2.942 4.136 ( -2.823 2.823 2.823) 4.890 4.136 ( -2.823 2.823 2.823) 4.890 5.879 ( -3.697 3.697 3.697) 6.403 5.879 ( -3.697 3.697 3.697) 6.403 7.442 ( 4.426 -4.426 -4.426) 7.666 7.720 ( 2.531 -2.531 -2.531) 4.384 7.720 ( 2.531 -2.531 -2.531) 4.384 7.974 ( -3.983 3.983 3.983) 6.898 9.497 ( 6.951 -6.951 -6.951) 12.039 9.497 ( 6.951 -6.951 -6.951) 12.039 9.762 ( 6.115 -6.115 -6.115) 10.592 14.510 ( -0.246 0.246 0.246) 0.427 14.510 ( -0.246 0.246 0.246) 0.427 16.429 ( 1.115 -1.115 -1.115) 1.931 16.429 ( 1.115 -1.115 -1.115) 1.931 19.365 ( 0.210 -0.210 -0.210) 0.363 20.736 ( 5.248 -5.248 -5.248) 9.090 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -9.726 9.726 9.726) 16.846 1.400 ( -10.446 10.446 10.446) 18.093 1.400 ( -10.446 10.446 10.446) 18.093 2.483 ( -19.133 19.133 19.133) 33.139 2.483 ( -19.133 19.133 19.133) 33.139 2.703 ( -23.805 23.805 23.805) 41.231 3.906 ( 2.092 -2.092 -2.092) 3.624 4.239 ( -3.305 3.305 3.305) 5.724 4.239 ( -3.305 3.305 3.305) 5.724 6.046 ( -6.388 6.388 6.388) 11.064 6.046 ( -6.388 6.388 6.388) 11.064 7.274 ( 5.588 -5.588 -5.588) 9.679 7.628 ( 2.826 -2.826 -2.826) 4.894 7.628 ( 2.826 -2.826 -2.826) 4.894 8.126 ( -5.213 5.213 5.213) 9.030 9.219 ( 9.621 -9.621 -9.621) 16.665 9.219 ( 9.621 -9.621 -9.621) 16.665 9.523 ( 8.073 -8.073 -8.073) 13.983 14.520 ( -0.329 0.329 0.329) 0.570 14.520 ( -0.329 0.329 0.329) 0.570 16.387 ( 1.323 -1.323 -1.323) 2.292 16.387 ( 1.323 -1.323 -1.323) 2.292 19.360 ( 0.064 -0.064 -0.064) 0.111 20.544 ( 5.987 -5.987 -5.987) 10.369 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -6.619 6.619 6.619) 11.464 1.692 ( -6.919 6.919 6.919) 11.985 1.692 ( -6.919 6.919 6.919) 11.985 2.997 ( -11.529 11.529 11.529) 19.969 2.997 ( -11.529 11.529 11.529) 19.969 3.402 ( -17.650 17.650 17.650) 30.571 3.838 ( 1.829 -1.829 -1.829) 3.168 4.349 ( -3.154 3.154 3.154) 5.463 4.349 ( -3.154 3.154 3.154) 5.463 6.288 ( -7.641 7.641 7.641) 13.234 6.288 ( -7.641 7.641 7.641) 13.234 7.084 ( 5.554 -5.554 -5.554) 9.619 7.547 ( 1.863 -1.863 -1.863) 3.227 7.547 ( 1.863 -1.863 -1.863) 3.227 8.318 ( -6.234 6.234 6.234) 10.798 8.882 ( 10.111 -10.111 -10.111) 17.513 8.882 ( 10.111 -10.111 -10.111) 17.513 9.241 ( 8.653 -8.653 -8.653) 14.987 14.531 ( -0.295 0.295 0.295) 0.511 14.531 ( -0.295 0.295 0.295) 0.511 16.346 ( 1.090 -1.090 -1.090) 1.889 16.346 ( 1.090 -1.090 -1.090) 1.889 19.361 ( -0.168 0.168 0.168) 0.290 20.359 ( 4.867 -4.867 -4.867) 8.430 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( -2.379 2.379 2.379) 4.121 1.849 ( -2.437 2.437 2.437) 4.221 1.849 ( -2.437 2.437 2.437) 4.221 3.245 ( -3.608 3.608 3.608) 6.250 3.245 ( -3.608 3.608 3.608) 6.250 3.794 ( 0.749 -0.749 -0.749) 1.297 3.822 ( -6.852 6.852 6.852) 11.868 4.430 ( -1.452 1.452 1.452) 2.514 4.430 ( -1.452 1.452 1.452) 2.514 6.496 ( -3.839 3.839 3.839) 6.649 6.496 ( -3.839 3.839 3.839) 6.649 6.939 ( 2.587 -2.587 -2.587) 4.481 7.513 ( 0.254 -0.254 -0.254) 0.440 7.513 ( 0.254 -0.254 -0.254) 0.440 8.519 ( -4.975 4.975 4.975) 8.616 8.609 ( 5.108 -5.108 -5.108) 8.846 8.609 ( 5.108 -5.108 -5.108) 8.846 8.982 ( 5.921 -5.921 -5.921) 10.256 14.538 ( -0.120 0.120 0.120) 0.208 14.538 ( -0.120 0.120 0.120) 0.208 16.320 ( 0.425 -0.425 -0.425) 0.736 16.320 ( 0.425 -0.425 -0.425) 0.736 19.368 ( -0.145 0.145 0.145) 0.251 20.242 ( 1.914 -1.914 -1.914) 3.316 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( -0.000 0.000 0.656) 0.656 0.400 ( -0.000 0.000 17.751) 17.751 0.400 ( -0.000 0.000 17.751) 17.751 0.749 ( -0.000 0.000 27.975) 27.975 0.749 ( -0.000 0.000 27.975) 27.975 1.695 ( -0.000 0.000 71.524) 71.524 4.044 ( -0.000 0.000 1.248) 1.248 4.052 ( -0.000 0.000 1.941) 1.941 4.052 ( -0.000 0.000 1.941) 1.941 5.753 ( 0.000 -0.000 -1.530) 1.530 5.753 ( 0.000 -0.000 -1.530) 1.530 7.741 ( -0.000 0.000 10.672) 10.672 7.765 ( 0.000 -0.000 -4.069) 4.069 7.765 ( 0.000 -0.000 -4.069) 4.069 7.820 ( -0.000 0.000 0.708) 0.708 9.629 ( 0.000 -0.000 -29.848) 29.848 9.752 ( -0.000 0.000 1.753) 1.753 9.752 ( -0.000 0.000 1.753) 1.753 14.502 ( -0.000 0.000 0.002) 0.002 14.560 ( -0.000 0.000 5.309) 5.309 16.493 ( -0.000 0.000 2.167) 2.167 16.493 ( -0.000 0.000 2.167) 2.167 19.369 ( 0.000 -0.000 -0.647) 0.647 20.790 ( 0.000 -0.000 -12.438) 12.438 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( -17.921 17.921 0.435) 25.348 1.051 ( -25.198 25.198 13.675) 38.169 1.073 ( -23.410 23.410 15.536) 36.571 1.110 ( -10.522 10.522 22.061) 26.611 1.123 ( -14.805 14.805 20.059) 28.996 2.445 ( -0.928 0.928 60.890) 60.904 4.011 ( 2.545 -2.545 0.694) 3.665 4.099 ( -1.865 1.865 2.706) 3.778 4.128 ( -2.564 2.564 3.603) 5.112 5.763 ( -2.844 2.844 -2.047) 4.513 5.816 ( -6.344 6.344 -1.285) 9.064 7.574 ( 8.541 -8.541 -0.823) 12.107 7.701 ( 0.917 -0.917 -5.492) 5.643 7.797 ( 2.850 -2.850 1.354) 4.252 7.946 ( -3.935 3.935 7.213) 9.111 9.243 ( 0.094 -0.094 -34.323) 34.323 9.709 ( 5.942 -5.942 2.258) 8.701 9.784 ( 0.480 -0.480 -1.145) 1.331 14.505 ( -0.205 0.205 0.019) 0.290 14.594 ( 2.992 -2.992 7.709) 8.794 16.470 ( 3.585 -3.585 2.776) 5.780 16.503 ( 1.682 -1.682 2.895) 3.747 19.358 ( -0.060 0.060 -1.207) 1.210 20.644 ( -1.315 1.315 -17.449) 17.547 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -17.970 17.970 0.392) 25.416 1.437 ( -3.364 3.364 21.872) 22.383 1.462 ( -4.216 4.216 21.420) 22.234 1.880 ( -31.780 31.780 6.473) 45.407 1.957 ( -34.274 34.274 7.471) 49.043 3.055 ( -0.936 0.936 44.487) 44.507 3.953 ( 3.080 -3.080 0.325) 4.368 4.188 ( -3.017 3.017 3.230) 5.351 4.233 ( -2.752 2.752 4.306) 5.804 5.842 ( -6.520 6.520 -2.157) 9.469 5.990 ( -9.334 9.334 1.096) 13.246 7.358 ( 7.537 -7.537 -6.317) 12.391 7.611 ( 1.305 -1.305 -5.900) 6.182 7.728 ( 4.583 -4.583 1.298) 6.610 8.088 ( -4.178 4.178 0.987) 5.991 8.897 ( -0.832 0.832 -27.127) 27.152 9.540 ( 11.531 -11.531 2.238) 16.460 9.698 ( 6.793 -6.793 0.487) 9.619 14.512 ( -0.390 0.390 0.045) 0.553 14.609 ( 3.772 -3.772 8.723) 10.225 16.420 ( 3.515 -3.515 2.843) 5.727 16.482 ( 3.094 -3.094 3.006) 5.309 19.347 ( -0.366 0.366 -1.536) 1.620 20.460 ( -0.754 0.754 -19.513) 19.542 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -14.662 14.662 0.523) 20.742 1.706 ( -1.763 1.763 15.807) 16.002 1.745 ( -2.401 2.401 15.785) 16.146 2.576 ( -24.841 24.841 4.431) 35.408 2.730 ( -27.119 27.119 6.981) 38.982 3.454 ( -1.512 1.512 22.998) 23.097 3.888 ( 3.150 -3.150 0.746) 4.517 4.297 ( -3.380 3.380 3.283) 5.799 4.337 ( -2.555 2.555 3.644) 5.132 6.010 ( -10.692 10.692 -1.907) 15.241 6.233 ( -10.284 10.284 1.781) 14.653 7.101 ( 4.953 -4.953 -14.631) 16.222 7.525 ( 0.786 -0.786 -4.959) 5.082 7.632 ( 4.675 -4.675 0.354) 6.621 8.101 ( -7.663 7.663 -22.859) 25.298 8.766 ( 1.893 -1.893 7.763) 8.212 9.256 ( 15.784 -15.784 1.709) 22.387 9.506 ( 11.682 -11.682 2.418) 16.696 14.522 ( -0.475 0.475 0.025) 0.672 14.620 ( 4.003 -4.003 8.720) 10.397 16.385 ( 2.963 -2.963 4.046) 5.825 16.436 ( 3.735 -3.735 2.524) 5.854 19.343 ( -0.798 0.798 -1.488) 1.868 20.264 ( -1.379 1.379 -19.308) 19.406 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -9.151 9.151 0.853) 12.969 1.853 ( 0.557 -0.557 8.152) 8.190 1.906 ( 0.611 -0.611 9.337) 9.376 3.050 ( -14.274 14.274 2.481) 20.339 3.223 ( -8.704 8.704 5.485) 13.476 3.671 ( -7.782 7.782 0.578) 11.020 3.838 ( 2.579 -2.579 2.039) 4.179 4.389 ( -2.498 2.498 0.696) 3.600 4.415 ( -1.688 1.688 1.283) 2.710 6.260 ( -12.715 12.715 -1.023) 18.011 6.416 ( -6.002 6.002 -6.336) 10.591 6.861 ( -1.356 1.356 -17.129) 17.236 7.479 ( -0.760 0.760 -2.943) 3.133 7.542 ( 2.626 -2.626 -1.438) 3.983 8.017 ( -10.423 10.423 -23.304) 27.574 8.905 ( 16.389 -16.389 0.888) 23.194 8.931 ( 2.730 -2.730 27.570) 27.839 9.250 ( 14.379 -14.379 4.280) 20.780 14.532 ( -0.394 0.394 -0.061) 0.560 14.623 ( 4.004 -4.004 7.811) 9.647 16.379 ( 3.311 -3.311 1.663) 4.968 16.382 ( 2.638 -2.638 6.621) 7.600 19.348 ( -0.977 0.977 -1.369) 1.945 20.116 ( -3.852 3.852 -16.873) 17.730 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -0.179 0.179 1.282) 1.306 1.870 ( 1.374 -1.374 0.152) 1.949 1.918 ( 4.316 -4.316 2.722) 6.684 3.210 ( 4.441 -4.441 -13.552) 14.937 3.265 ( -3.646 3.646 1.095) 5.272 3.780 ( -3.412 3.412 -7.803) 9.175 3.824 ( 1.435 -1.435 3.516) 4.060 4.425 ( -1.146 1.146 -1.101) 1.960 4.425 ( 0.424 -0.424 -2.429) 2.502 6.303 ( -1.622 1.622 -24.138) 24.246 6.495 ( -7.031 7.031 0.610) 9.962 6.853 ( -5.607 5.607 -1.696) 8.108 7.491 ( -2.002 2.002 -1.010) 3.006 7.497 ( -0.012 0.012 -0.884) 0.884 8.094 ( -14.205 14.205 -13.212) 24.044 8.614 ( 8.443 -8.443 0.127) 11.940 8.981 ( 12.333 -12.333 3.231) 17.739 9.209 ( 3.482 -3.482 32.282) 32.656 14.537 ( -0.156 0.156 -0.166) 0.275 14.615 ( 3.755 -3.755 6.257) 8.207 16.333 ( 1.933 -1.933 0.688) 2.819 16.413 ( 2.710 -2.710 9.565) 10.304 19.351 ( -0.733 0.733 -1.702) 1.993 20.078 ( -7.492 7.492 -12.333) 16.260 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 7.578 -7.578 -3.266) 11.204 1.778 ( 8.028 -8.028 -3.062) 11.759 1.814 ( 3.849 -3.849 -1.371) 5.613 2.776 ( 6.921 -6.921 -40.288) 41.460 3.239 ( 6.730 -6.730 -0.023) 9.518 3.623 ( 10.605 -10.605 -5.432) 15.951 3.851 ( 0.097 -0.097 4.131) 4.133 4.349 ( 2.220 -2.220 -5.049) 5.946 4.408 ( 2.116 -2.116 -0.485) 3.032 6.058 ( -1.390 1.390 -24.042) 24.122 6.522 ( 5.896 -5.896 1.375) 8.450 7.002 ( -6.247 6.247 3.661) 9.562 7.527 ( -1.697 1.697 2.561) 3.509 7.533 ( -2.053 2.053 0.759) 3.000 8.264 ( -8.141 8.141 -7.543) 13.764 8.599 ( -7.230 7.230 -0.464) 10.235 8.831 ( 1.242 -1.242 2.193) 2.810 9.477 ( 2.582 -2.582 27.284) 27.527 14.535 ( 0.133 -0.133 -0.210) 0.282 14.597 ( 3.257 -3.257 4.591) 6.503 16.313 ( 0.116 -0.116 -0.162) 0.231 16.467 ( 3.069 -3.069 11.246) 12.055 19.345 ( -0.669 0.669 -1.835) 2.064 20.170 ( -10.387 10.387 -7.422) 16.458 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 10.479 -10.479 -7.194) 16.473 1.506 ( 11.122 -11.122 -7.338) 17.357 1.648 ( 10.040 -10.040 -0.816) 14.222 2.066 ( 8.052 -8.052 -55.390) 56.549 2.958 ( 18.092 -18.092 -1.235) 25.616 3.202 ( 23.025 -23.025 -2.922) 32.693 3.905 ( -0.896 0.896 3.738) 3.947 4.237 ( 2.440 -2.440 -5.123) 6.177 4.327 ( 4.465 -4.465 -0.176) 6.316 5.859 ( -1.542 1.542 -17.196) 17.334 6.314 ( 12.172 -12.172 0.879) 17.237 7.192 ( -6.906 6.906 3.664) 10.431 7.606 ( -2.949 2.949 2.057) 4.651 7.615 ( -2.094 2.094 5.049) 5.854 8.216 ( 5.268 -5.268 -2.658) 7.910 8.860 ( -15.179 15.179 -0.807) 21.481 9.016 ( -14.609 14.609 -0.606) 20.669 9.681 ( 1.906 -1.906 18.006) 18.207 14.527 ( 0.333 -0.333 -0.163) 0.498 14.575 ( 2.605 -2.605 3.197) 4.877 16.324 ( -1.474 1.474 -0.667) 2.189 16.517 ( 3.352 -3.352 10.400) 11.430 19.344 ( -0.797 0.797 -1.166) 1.622 20.354 ( -11.370 11.370 -3.903) 16.547 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 12.398 -12.398 -7.191) 18.951 1.123 ( 11.887 -11.887 -19.712) 25.907 1.269 ( 11.393 -11.393 -42.078) 45.057 1.360 ( 15.156 -15.156 -0.395) 21.437 2.424 ( 28.267 -28.267 -1.443) 40.002 2.559 ( 32.160 -32.160 -1.721) 45.513 3.965 ( -1.188 1.188 2.614) 3.107 4.137 ( 2.157 -2.157 -3.573) 4.698 4.220 ( 4.768 -4.768 -0.219) 6.746 5.751 ( -1.758 1.758 -8.944) 9.283 6.067 ( 10.062 -10.062 0.464) 14.238 7.377 ( -6.490 6.490 2.573) 9.532 7.694 ( -2.939 2.939 1.628) 4.464 7.716 ( -1.742 1.742 4.825) 5.417 8.051 ( 6.512 -6.512 -2.178) 9.463 9.194 ( -14.864 14.864 -0.639) 21.030 9.363 ( -15.478 15.478 1.024) 21.913 9.783 ( 1.364 -1.364 6.686) 6.959 14.518 ( 0.382 -0.382 -0.068) 0.544 14.553 ( 1.911 -1.911 1.931) 3.321 16.360 ( -2.347 2.347 -0.634) 3.379 16.541 ( 3.146 -3.146 6.597) 7.957 19.354 ( -0.723 0.723 -0.357) 1.083 20.567 ( -10.327 10.327 -1.744) 14.709 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 12.781 -12.781 -0.000) 18.075 0.708 ( 13.103 -13.103 -0.000) 18.531 0.802 ( 15.322 -15.322 -0.000) 21.668 0.982 ( 18.415 -18.415 -0.000) 26.042 1.706 ( 35.238 -35.238 -0.000) 49.835 1.771 ( 37.624 -37.624 -0.000) 53.208 4.007 ( -0.993 0.993 0.000) 1.405 4.071 ( 1.734 -1.734 -0.000) 2.452 4.121 ( 3.859 -3.859 -0.000) 5.457 5.737 ( -1.441 1.441 0.000) 2.038 5.892 ( 5.984 -5.984 -0.000) 8.462 7.523 ( -4.879 4.879 0.000) 6.899 7.762 ( -2.193 2.193 0.000) 3.101 7.783 ( -1.307 1.307 0.000) 1.848 7.903 ( 4.817 -4.817 -0.000) 6.812 9.480 ( -11.032 11.032 0.000) 15.601 9.692 ( -12.328 12.328 0.000) 17.434 9.772 ( 1.735 -1.735 -0.000) 2.453 14.510 ( 0.312 -0.312 -0.000) 0.441 14.530 ( 1.246 -1.246 -0.000) 1.763 16.409 ( -2.319 2.319 0.000) 3.280 16.519 ( 2.265 -2.265 -0.000) 3.203 19.365 ( -0.449 0.449 0.000) 0.634 20.757 ( -7.532 7.532 0.000) 10.652 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( -0.000 0.000 1.037) 1.037 0.763 ( -0.000 0.000 14.773) 14.773 0.763 ( -0.000 0.000 14.773) 14.773 1.366 ( -0.000 0.000 26.973) 26.973 1.366 ( -0.000 0.000 26.973) 26.973 3.055 ( -0.000 0.000 49.317) 49.317 4.082 ( -0.000 0.000 2.077) 2.077 4.113 ( -0.000 0.000 3.518) 3.518 4.113 ( -0.000 0.000 3.518) 3.518 5.705 ( 0.000 -0.000 -2.697) 2.697 5.705 ( 0.000 -0.000 -2.697) 2.697 7.642 ( 0.000 -0.000 -6.762) 6.762 7.642 ( 0.000 -0.000 -6.762) 6.762 7.842 ( -0.000 0.000 1.217) 1.217 7.935 ( 0.000 -0.000 -7.920) 7.920 8.880 ( 0.000 -0.000 -21.417) 21.417 9.804 ( -0.000 0.000 2.715) 2.715 9.804 ( -0.000 0.000 2.715) 2.715 14.502 ( -0.000 0.000 0.004) 0.004 14.746 ( -0.000 0.000 11.854) 11.854 16.560 ( -0.000 0.000 3.711) 3.711 16.560 ( -0.000 0.000 3.711) 3.711 19.337 ( 0.000 -0.000 -2.439) 2.439 20.381 ( 0.000 -0.000 -24.370) 24.370 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -17.482 17.482 0.477) 24.728 1.280 ( -27.451 27.451 9.560) 39.981 1.311 ( -29.714 29.714 9.812) 43.153 1.661 ( -0.624 0.624 23.924) 23.941 1.666 ( -1.112 1.112 23.849) 23.901 3.499 ( 1.539 -1.539 32.674) 32.747 4.044 ( 3.620 -3.620 2.253) 5.594 4.175 ( -1.734 1.734 3.976) 4.671 4.211 ( -3.146 3.146 3.762) 5.827 5.708 ( -3.129 3.129 -2.885) 5.282 5.765 ( -7.783 7.783 -3.002) 11.408 7.396 ( 8.041 -8.041 -22.763) 25.446 7.558 ( 0.493 -0.493 -7.086) 7.120 7.752 ( -5.985 5.985 -28.439) 29.672 7.837 ( 0.732 -0.732 -1.360) 1.709 8.860 ( 1.883 -1.883 17.233) 17.438 9.766 ( 6.182 -6.182 2.686) 9.146 9.811 ( 2.410 -2.410 2.314) 4.120 14.505 ( -0.225 0.225 0.007) 0.318 14.847 ( 4.450 -4.450 15.591) 16.813 16.557 ( 3.701 -3.701 4.778) 7.087 16.580 ( 2.040 -2.040 3.890) 4.843 19.310 ( -0.581 0.581 -3.362) 3.461 20.126 ( -3.521 3.521 -29.030) 29.454 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -17.994 17.994 0.109) 25.448 1.892 ( -0.110 0.110 18.397) 18.398 1.915 ( -0.274 0.274 18.766) 18.770 2.025 ( -28.623 28.623 6.367) 40.976 2.124 ( -32.819 32.819 7.204) 46.969 3.688 ( 3.759 -3.759 11.548) 12.713 3.988 ( 3.836 -3.836 2.848) 6.128 4.269 ( -2.625 2.625 3.491) 5.096 4.315 ( -2.703 2.703 2.902) 4.799 5.787 ( -7.025 7.025 -2.618) 10.273 5.957 ( -11.973 11.973 -3.249) 17.242 6.885 ( 2.321 -2.321 -43.090) 43.215 7.474 ( 0.253 -0.253 -6.185) 6.196 7.614 ( -3.718 3.718 -16.931) 17.729 7.788 ( 2.165 -2.165 -1.326) 3.337 9.078 ( 3.616 -3.616 30.545) 30.970 9.590 ( 12.026 -12.026 2.173) 17.145 9.738 ( 6.647 -6.647 2.641) 9.764 14.512 ( -0.399 0.399 -0.021) 0.564 14.896 ( 7.520 -7.520 17.137) 20.169 16.534 ( 3.886 -3.886 7.249) 9.097 16.555 ( 3.784 -3.784 3.415) 6.349 19.293 ( -1.390 1.390 -3.366) 3.898 19.895 ( -5.753 5.753 -30.946) 31.998 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -14.961 14.961 -0.036) 21.158 2.020 ( 3.493 -3.493 12.004) 12.980 2.066 ( 2.411 -2.411 12.631) 13.083 2.668 ( -23.101 23.101 3.609) 32.868 2.876 ( -27.039 27.039 5.940) 38.698 3.586 ( 4.464 -4.464 -13.091) 14.534 3.945 ( 3.552 -3.552 4.386) 6.669 4.346 ( -1.945 1.945 0.759) 2.853 4.386 ( -1.798 1.798 0.516) 2.595 5.967 ( -11.506 11.506 -1.754) 16.366 6.144 ( -7.671 7.671 -12.821) 16.795 6.475 ( -8.081 8.081 -30.614) 32.678 7.421 ( -0.846 0.846 -4.219) 4.385 7.532 ( -1.515 1.515 -8.470) 8.736 7.729 ( 0.334 -0.334 -2.961) 2.998 9.291 ( 16.441 -16.441 1.347) 23.290 9.332 ( 4.573 -4.573 28.630) 29.352 9.589 ( 10.124 -10.124 6.556) 15.747 14.521 ( -0.454 0.454 -0.099) 0.650 14.893 ( 8.865 -8.865 15.100) 19.627 16.493 ( 4.614 -4.614 2.496) 6.986 16.557 ( 3.397 -3.397 11.578) 12.535 19.297 ( -1.728 1.728 -2.493) 3.492 19.713 ( -8.692 8.692 -29.696) 32.140 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( -9.900 9.900 0.016) 14.000 2.002 ( 6.562 -6.562 5.012) 10.546 2.081 ( 5.569 -5.569 5.861) 9.817 3.099 ( -13.021 13.021 1.795) 18.502 3.105 ( 6.833 -6.833 -29.770) 31.300 3.496 ( -16.503 16.503 -3.509) 23.601 3.930 ( 3.046 -3.046 6.037) 7.416 4.381 ( -1.420 1.420 -0.191) 2.017 4.397 ( -0.217 0.217 -3.008) 3.023 5.964 ( -2.459 2.459 -25.682) 25.917 6.247 ( -13.938 13.938 -0.179) 19.713 6.617 ( -13.738 13.738 -3.216) 19.693 7.422 ( -2.371 2.371 -2.108) 3.960 7.490 ( -0.160 0.160 -2.260) 2.271 7.741 ( -6.202 6.202 -5.377) 10.288 8.920 ( 17.009 -17.009 0.517) 24.060 9.297 ( 12.413 -12.413 3.985) 18.001 9.638 ( 4.590 -4.590 26.685) 27.463 14.529 ( -0.360 0.360 -0.181) 0.541 14.843 ( 8.379 -8.379 10.643) 15.927 16.415 ( 4.211 -4.211 1.437) 6.127 16.630 ( 3.873 -3.873 15.330) 16.279 19.301 ( -1.241 1.241 -3.258) 3.700 19.653 ( -12.791 12.791 -22.975) 29.242 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( -0.966 0.966 0.913) 1.643 1.858 ( 6.940 -6.940 -0.986) 9.864 1.947 ( 8.629 -8.629 -2.142) 12.389 2.465 ( 9.422 -9.422 -45.836) 47.733 3.287 ( -2.869 2.869 0.740) 4.124 3.706 ( -1.602 1.602 0.743) 2.384 3.938 ( 2.510 -2.510 6.243) 7.181 4.332 ( 1.453 -1.453 -5.482) 5.855 4.414 ( -1.169 1.169 0.229) 1.669 5.772 ( -2.211 2.211 -18.233) 18.499 6.516 ( -7.916 7.916 1.018) 11.241 6.875 ( -9.202 9.202 2.126) 13.186 7.471 ( -3.265 3.265 -0.711) 4.671 7.509 ( -2.156 2.156 1.720) 3.501 7.893 ( -13.287 13.287 -6.453) 19.868 8.615 ( 8.888 -8.888 -0.010) 12.569 9.046 ( 12.399 -12.399 2.415) 17.701 9.809 ( 3.638 -3.638 19.299) 19.973 14.532 ( -0.141 0.141 -0.194) 0.279 14.766 ( 6.677 -6.677 6.084) 11.232 16.347 ( 2.727 -2.727 0.523) 3.892 16.705 ( 4.836 -4.836 14.690) 16.204 19.289 ( -1.736 1.736 -4.014) 4.706 19.766 ( -14.940 14.940 -13.211) 24.919 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 11.807 -11.807 -1.593) 16.773 1.592 ( 9.951 -9.951 -28.864) 32.112 1.793 ( 3.478 -3.478 -0.485) 4.943 1.834 ( 12.638 -12.638 -15.252) 23.495 3.240 ( 7.716 -7.716 0.064) 10.912 3.586 ( 12.456 -12.456 0.118) 17.615 3.952 ( 1.378 -1.378 3.921) 4.378 4.234 ( 1.994 -1.994 -4.255) 5.104 4.408 ( 2.240 -2.240 0.249) 3.178 5.663 ( -2.044 2.044 -9.655) 10.079 6.546 ( 6.137 -6.137 0.653) 8.703 7.067 ( -6.806 6.806 1.648) 9.765 7.545 ( -3.606 3.606 0.306) 5.109 7.605 ( -3.243 3.243 3.103) 5.537 8.138 ( -11.196 11.196 -3.588) 16.235 8.591 ( -6.811 6.811 -0.221) 9.635 8.862 ( 3.513 -3.513 0.809) 5.033 9.893 ( 3.213 -3.213 9.375) 10.418 14.531 ( 0.116 -0.116 -0.116) 0.201 14.688 ( 4.662 -4.662 2.594) 7.085 16.311 ( 0.708 -0.708 -0.017) 1.002 16.726 ( 5.133 -5.133 8.730) 11.353 19.298 ( -1.940 1.940 -1.838) 3.303 19.998 ( -15.041 15.041 -5.598) 21.995 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 11.966 -11.966 -0.000) 16.923 1.296 ( 13.050 -13.050 -0.000) 18.456 1.474 ( 14.544 -14.544 -0.000) 20.568 1.640 ( 10.028 -10.028 -0.000) 14.182 2.944 ( 18.884 -18.884 -0.000) 26.706 3.178 ( 23.885 -23.885 -0.000) 33.779 3.963 ( -0.377 0.377 0.000) 0.534 4.164 ( 2.173 -2.173 -0.000) 3.073 4.328 ( 4.699 -4.699 -0.000) 6.645 5.655 ( -2.094 2.094 0.000) 2.962 6.324 ( 12.265 -12.265 -0.000) 17.345 7.231 ( -7.296 7.296 0.000) 10.318 7.630 ( -3.600 3.600 0.000) 5.091 7.693 ( -2.793 2.793 0.000) 3.950 8.184 ( 4.624 -4.624 -0.000) 6.539 8.851 ( -14.974 14.974 0.000) 21.177 9.004 ( -14.607 14.607 0.000) 20.657 9.876 ( 2.865 -2.865 -0.000) 4.051 14.525 ( 0.309 -0.309 -0.000) 0.436 14.618 ( 2.986 -2.986 -0.000) 4.222 16.317 ( -1.166 1.166 0.000) 1.648 16.668 ( 4.448 -4.448 -0.000) 6.291 19.327 ( -1.420 1.420 0.000) 2.009 20.287 ( -13.392 13.392 0.000) 18.939 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( -0.000 0.000 1.050) 1.050 1.046 ( -0.000 0.000 10.704) 10.704 1.046 ( -0.000 0.000 10.704) 10.704 1.917 ( -0.000 0.000 22.399) 22.399 1.917 ( -0.000 0.000 22.399) 22.399 3.796 ( -0.000 0.000 15.729) 15.729 4.131 ( -0.000 0.000 2.228) 2.228 4.201 ( -0.000 0.000 4.188) 4.188 4.201 ( -0.000 0.000 4.188) 4.188 5.639 ( 0.000 -0.000 -3.153) 3.153 5.639 ( 0.000 -0.000 -3.153) 3.153 6.968 ( 0.000 -0.000 -60.479) 60.479 7.482 ( 0.000 -0.000 -7.378) 7.378 7.482 ( 0.000 -0.000 -7.378) 7.378 7.871 ( -0.000 0.000 1.364) 1.364 9.179 ( -0.000 0.000 31.572) 31.572 9.865 ( -0.000 0.000 2.702) 2.702 9.865 ( -0.000 0.000 2.702) 2.702 14.502 ( -0.000 0.000 0.004) 0.004 15.110 ( -0.000 0.000 21.765) 21.765 16.649 ( -0.000 0.000 4.133) 4.133 16.649 ( -0.000 0.000 4.133) 4.133 19.249 ( 0.000 -0.000 -6.401) 6.401 19.731 ( 0.000 -0.000 -33.124) 33.124 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -16.899 16.899 0.383) 23.901 1.466 ( -24.547 24.547 6.967) 35.407 1.502 ( -27.390 27.390 7.210) 39.400 2.133 ( 1.306 -1.306 18.253) 18.346 2.139 ( 0.796 -0.796 18.327) 18.361 3.805 ( 3.490 -3.490 -8.406) 9.748 4.106 ( 3.346 -3.346 3.200) 5.712 4.262 ( -1.380 1.380 3.635) 4.126 4.286 ( -2.548 2.548 2.766) 4.543 5.642 ( -3.393 3.393 -2.906) 5.610 5.693 ( -7.679 7.679 -3.243) 11.333 6.334 ( -0.668 0.668 -51.177) 51.186 7.404 ( -0.100 0.100 -6.524) 6.526 7.421 ( -1.653 1.653 -7.608) 7.959 7.859 ( 2.332 -2.332 1.182) 3.504 9.508 ( 2.703 -2.703 32.137) 32.363 9.822 ( 6.448 -6.448 2.267) 9.397 9.867 ( 2.568 -2.568 2.666) 4.505 14.505 ( -0.212 0.212 -0.010) 0.300 15.302 ( 7.050 -7.050 25.629) 27.500 16.666 ( 2.405 -2.405 3.675) 5.007 16.676 ( 1.563 -1.563 6.032) 6.424 19.170 ( -3.658 3.658 -15.354) 16.202 19.421 ( -2.932 2.932 -27.870) 28.177 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -17.816 17.816 -0.028) 25.196 2.129 ( -27.185 27.185 4.278) 38.683 2.245 ( -21.759 21.759 7.376) 31.643 2.248 ( 3.187 -3.187 12.006) 12.824 2.281 ( -7.868 7.868 9.960) 14.934 3.455 ( 5.835 -5.835 -34.677) 35.646 4.077 ( 3.245 -3.245 5.008) 6.793 4.328 ( -1.288 1.288 2.472) 3.070 4.350 ( -1.633 1.633 0.020) 2.310 5.733 ( -7.574 7.574 -2.179) 10.930 5.843 ( -5.403 5.403 -13.750) 15.730 5.957 ( -10.060 10.060 -21.162) 25.500 7.351 ( -0.907 0.907 -4.620) 4.795 7.390 ( -2.528 2.528 -6.005) 6.988 7.798 ( 3.990 -3.990 0.722) 5.688 9.632 ( 12.491 -12.491 1.522) 17.731 9.711 ( 6.254 -6.254 14.666) 17.127 9.852 ( 3.955 -3.955 15.220) 16.215 14.511 ( -0.354 0.354 -0.061) 0.505 15.341 ( 13.079 -13.079 21.447) 28.322 16.625 ( 4.381 -4.381 2.707) 6.762 16.753 ( 0.971 -0.971 13.472) 13.542 19.068 ( -11.879 11.879 -33.061) 37.084 19.262 ( -0.973 0.973 -8.845) 8.952 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -14.964 14.964 -0.138) 21.162 2.222 ( 7.131 -7.131 6.125) 11.799 2.268 ( 5.880 -5.880 3.717) 9.108 2.729 ( -22.015 22.015 1.885) 31.191 2.844 ( 6.784 -6.784 -42.828) 43.890 2.989 ( -27.740 27.740 1.361) 39.254 4.075 ( 3.060 -3.060 6.970) 8.204 4.352 ( -0.348 0.348 -3.591) 3.624 4.371 ( -0.510 0.510 1.738) 1.882 5.679 ( -1.790 1.790 -15.904) 16.104 5.937 ( -12.510 12.510 -0.934) 17.716 6.220 ( -17.372 17.372 -2.916) 24.741 7.346 ( -2.137 2.137 -2.393) 3.855 7.403 ( -3.346 3.346 -3.560) 5.922 7.713 ( 3.536 -3.536 -0.044) 5.001 9.314 ( 16.957 -16.957 0.722) 23.991 9.590 ( 10.280 -10.280 2.679) 14.783 9.987 ( 4.037 -4.037 18.834) 19.681 14.518 ( -0.394 0.394 -0.111) 0.568 15.219 ( 14.009 -14.009 12.297) 23.318 16.540 ( 5.252 -5.252 1.560) 7.589 16.900 ( 3.090 -3.090 18.619) 19.124 19.012 ( -16.089 16.089 -31.132) 38.561 19.245 ( -2.490 2.490 -1.935) 4.018 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -10.119 10.119 -0.064) 14.310 2.011 ( 8.857 -8.857 -23.071) 26.252 2.074 ( 9.777 -9.777 1.557) 13.914 2.318 ( 8.784 -8.784 -12.241) 17.440 3.126 ( -12.444 12.444 0.611) 17.609 3.521 ( -16.755 16.755 1.576) 23.748 4.083 ( 3.547 -3.547 6.735) 8.398 4.294 ( 0.621 -0.621 -5.481) 5.551 4.395 ( -0.601 0.601 0.866) 1.213 5.583 ( -1.467 1.467 -8.315) 8.570 6.248 ( -14.976 14.976 0.116) 21.180 6.596 ( -16.911 16.911 0.060) 23.916 7.389 ( -3.190 3.190 -0.778) 4.577 7.455 ( -3.546 3.546 -0.837) 5.085 7.674 ( -1.757 1.757 -1.333) 2.820 8.928 ( 17.381 -17.381 0.163) 24.581 9.354 ( 12.760 -12.760 1.298) 18.092 10.057 ( 4.071 -4.071 9.826) 11.388 14.525 ( -0.318 0.318 -0.096) 0.460 15.026 ( 11.337 -11.337 4.743) 16.720 16.438 ( 4.728 -4.728 0.572) 6.711 16.978 ( 5.854 -5.854 12.086) 14.649 19.095 ( -12.465 12.465 -12.982) 21.893 19.338 ( -9.298 9.298 -3.197) 13.532 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 10.571 -10.571 -0.000) 14.949 1.786 ( -3.743 3.743 0.000) 5.293 1.842 ( 11.463 -11.463 -0.000) 16.211 2.053 ( 11.277 -11.277 -0.000) 15.949 3.295 ( -2.657 2.657 0.000) 3.757 3.725 ( -0.780 0.780 0.000) 1.103 4.040 ( 3.776 -3.776 -0.000) 5.340 4.239 ( 1.041 -1.041 -0.000) 1.472 4.420 ( -0.933 0.933 0.000) 1.319 5.568 ( -1.656 1.656 0.000) 2.342 6.529 ( -8.244 8.244 0.000) 11.659 6.904 ( -10.006 10.006 0.000) 14.151 7.463 ( -3.717 3.717 0.000) 5.257 7.540 ( -3.980 3.980 0.000) 5.629 7.812 ( -12.143 12.143 0.000) 17.173 8.615 ( 9.056 -9.056 -0.000) 12.808 9.074 ( 12.477 -12.477 -0.000) 17.646 10.023 ( 3.795 -3.795 -0.000) 5.367 14.530 ( -0.131 0.131 0.000) 0.186 14.839 ( 7.727 -7.727 -0.000) 10.928 16.353 ( 3.019 -3.019 -0.000) 4.270 16.907 ( 6.223 -6.223 -0.000) 8.801 19.217 ( -4.518 4.518 0.000) 6.389 19.609 ( -16.165 16.165 0.000) 22.861 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( -0.000 0.000 0.757) 0.757 1.234 ( -0.000 0.000 6.323) 6.323 1.234 ( -0.000 0.000 6.323) 6.323 2.337 ( -0.000 0.000 15.119) 15.119 2.337 ( -0.000 0.000 15.119) 15.119 3.599 ( 0.000 -0.000 -35.961) 35.961 4.175 ( -0.000 0.000 1.680) 1.680 4.288 ( -0.000 0.000 3.436) 3.436 4.288 ( -0.000 0.000 3.436) 3.436 5.573 ( 0.000 -0.000 -2.603) 2.603 5.573 ( 0.000 -0.000 -2.603) 2.603 5.855 ( 0.000 -0.000 -31.626) 31.626 7.332 ( 0.000 -0.000 -5.751) 5.751 7.332 ( 0.000 -0.000 -5.751) 5.751 7.899 ( -0.000 0.000 1.070) 1.070 9.875 ( -0.000 0.000 27.636) 27.636 9.917 ( -0.000 0.000 1.929) 1.929 9.917 ( -0.000 0.000 1.929) 1.929 14.502 ( -0.000 0.000 0.004) 0.004 15.731 ( -0.000 0.000 34.425) 34.425 16.733 ( -0.000 0.000 3.226) 3.226 16.733 ( -0.000 0.000 3.226) 3.226 18.758 ( 0.000 -0.000 -40.819) 40.819 19.244 ( 0.000 -0.000 -7.069) 7.069 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -16.416 16.416 0.205) 23.217 1.583 ( -23.081 23.081 3.550) 32.834 1.623 ( -26.359 26.359 3.713) 37.461 2.449 ( 2.742 -2.742 9.947) 10.676 2.454 ( 2.252 -2.252 9.540) 10.057 3.071 ( 2.706 -2.706 -49.045) 49.194 4.176 ( 1.314 -1.314 2.844) 3.397 4.327 ( -0.511 0.511 0.933) 1.180 4.333 ( -0.962 0.962 2.520) 2.864 5.587 ( -3.574 3.574 -1.865) 5.388 5.624 ( -0.653 0.653 -13.513) 13.545 5.631 ( -7.395 7.395 -2.473) 10.746 7.285 ( -0.669 0.669 -3.932) 4.044 7.292 ( -1.350 1.350 -4.090) 4.513 7.881 ( 2.482 -2.482 0.722) 3.584 9.862 ( 6.652 -6.652 1.277) 9.494 9.897 ( 3.515 -3.515 1.943) 5.337 10.121 ( 1.620 -1.620 19.163) 19.299 14.505 ( -0.180 0.180 -0.013) 0.255 15.933 ( 15.455 -15.455 27.974) 35.500 16.733 ( 2.669 -2.669 2.231) 4.385 16.860 ( -5.543 5.543 13.178) 15.333 18.379 ( -9.096 9.096 -43.893) 45.739 19.192 ( -0.487 0.487 -3.633) 3.698 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -17.665 17.665 -0.031) 24.982 2.191 ( -27.196 27.196 1.391) 38.486 2.326 ( -28.573 28.573 0.128) 40.409 2.364 ( 2.876 -2.876 -15.910) 16.422 2.430 ( 5.924 -5.924 4.202) 9.372 2.581 ( 2.942 -2.942 -14.839) 15.411 4.194 ( 0.979 -0.979 5.006) 5.194 4.314 ( 0.780 -0.780 -2.961) 3.159 4.377 ( -0.843 0.843 1.425) 1.858 5.538 ( -0.566 0.566 -5.634) 5.691 5.698 ( -8.000 8.000 -0.842) 11.345 5.843 ( -13.655 13.655 -1.419) 19.363 7.279 ( -1.693 1.693 -1.709) 2.941 7.304 ( -2.685 2.685 -1.961) 4.274 7.810 ( 4.279 -4.279 0.287) 6.059 9.655 ( 12.771 -12.771 0.543) 18.069 9.800 ( 6.776 -6.776 1.033) 9.638 10.228 ( 3.221 -3.221 9.912) 10.908 14.510 ( -0.305 0.305 -0.032) 0.433 15.721 ( 19.795 -19.795 9.982) 29.721 16.668 ( 4.721 -4.721 1.031) 6.756 17.165 ( 0.596 -0.596 21.787) 21.803 18.251 ( -19.924 19.924 -32.509) 43.021 19.184 ( -1.400 1.400 -1.498) 2.483 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -14.942 14.942 0.000) 21.132 2.036 ( 8.323 -8.323 -0.000) 11.771 2.290 ( 8.488 -8.488 -0.000) 12.004 2.442 ( 6.043 -6.043 -0.000) 8.547 2.750 ( -21.663 21.663 0.000) 30.636 3.022 ( -28.104 28.104 0.000) 39.744 4.218 ( 3.655 -3.655 -0.000) 5.169 4.248 ( -0.557 0.557 0.000) 0.788 4.396 ( -0.182 0.182 0.000) 0.258 5.518 ( -0.621 0.621 0.000) 0.879 5.927 ( -12.992 12.992 0.000) 18.374 6.192 ( -18.044 18.044 0.000) 25.518 7.319 ( -2.621 2.621 0.000) 3.707 7.364 ( -3.646 3.646 0.000) 5.156 7.713 ( 4.065 -4.065 -0.000) 5.749 9.322 ( 17.152 -17.152 -0.000) 24.257 9.618 ( 10.218 -10.218 -0.000) 14.451 10.202 ( 3.987 -3.987 -0.000) 5.639 14.517 ( -0.362 0.362 0.000) 0.512 15.364 ( 16.396 -16.396 -0.000) 23.188 16.558 ( 5.482 -5.482 -0.000) 7.753 17.194 ( 6.328 -6.328 -0.000) 8.950 18.575 ( -22.846 22.846 0.000) 32.309 19.222 ( -2.787 2.787 0.000) 3.941 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( -0.000 0.000 0.273) 0.273 1.326 ( -0.000 0.000 2.071) 2.071 1.326 ( -0.000 0.000 2.071) 2.071 2.568 ( -0.000 0.000 5.404) 5.404 2.568 ( -0.000 0.000 5.404) 5.404 2.590 ( 0.000 -0.000 -37.513) 37.513 4.201 ( -0.000 0.000 0.622) 0.622 4.342 ( -0.000 0.000 1.327) 1.327 4.342 ( -0.000 0.000 1.327) 1.327 5.527 ( 0.000 -0.000 -4.264) 4.264 5.532 ( 0.000 -0.000 -1.022) 1.022 5.532 ( 0.000 -0.000 -1.022) 1.022 7.242 ( 0.000 -0.000 -2.190) 2.190 7.242 ( 0.000 -0.000 -2.190) 2.190 7.916 ( -0.000 0.000 0.405) 0.405 9.947 ( -0.000 0.000 0.695) 0.695 9.947 ( -0.000 0.000 0.695) 0.695 10.305 ( -0.000 0.000 10.150) 10.150 14.503 ( -0.000 0.000 0.001) 0.001 16.594 ( -0.000 0.000 40.564) 40.564 16.783 ( -0.000 0.000 1.219) 1.219 16.783 ( -0.000 0.000 1.219) 1.219 17.778 ( 0.000 -0.000 -43.410) 43.410 19.156 ( 0.000 -0.000 -1.889) 1.889 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -16.229 16.229 0.000) 22.951 1.622 ( -22.641 22.641 0.000) 32.019 1.665 ( -26.110 26.110 0.000) 36.926 2.321 ( 3.953 -3.953 -0.000) 5.591 2.561 ( 3.339 -3.339 -0.000) 4.723 2.589 ( 1.009 -1.009 -0.000) 1.427 4.213 ( -0.672 0.672 0.000) 0.950 4.334 ( 1.400 -1.400 -0.000) 1.979 4.362 ( -1.006 1.006 0.000) 1.423 5.506 ( -0.037 0.037 0.000) 0.052 5.566 ( -3.643 3.643 0.000) 5.152 5.604 ( -7.068 7.068 0.000) 9.996 7.240 ( -0.913 0.913 0.000) 1.291 7.246 ( -1.459 1.459 0.000) 2.063 7.889 ( 2.536 -2.536 -0.000) 3.587 9.876 ( 6.728 -6.728 -0.000) 9.515 9.915 ( 3.239 -3.239 -0.000) 4.580 10.340 ( 1.842 -1.842 -0.000) 2.606 14.504 ( -0.163 0.163 0.000) 0.231 16.280 ( 24.340 -24.340 -0.000) 34.422 16.759 ( 2.765 -2.765 -0.000) 3.910 17.412 ( 2.878 -2.878 -0.000) 4.070 17.449 ( -26.866 26.866 0.000) 37.995 19.152 ( -0.677 0.677 0.000) 0.957 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -0.000 24.487 1.327) 24.523 0.902 ( -0.000 12.256 12.905) 17.797 1.375 ( -0.000 0.937 26.694) 26.711 1.445 ( -0.000 6.910 21.815) 22.884 1.860 ( -0.000 63.172 6.553) 63.511 3.050 ( -0.000 0.193 46.929) 46.929 4.007 ( 0.000 -3.202 1.062) 3.373 4.126 ( -0.000 1.169 3.163) 3.372 4.213 ( -0.000 5.395 4.228) 6.855 5.692 ( 0.000 -1.193 -2.539) 2.805 5.940 ( -0.000 18.194 -0.812) 18.212 7.447 ( 0.000 -12.166 -6.137) 13.627 7.645 ( 0.000 0.192 -6.808) 6.811 7.795 ( 0.000 -4.062 1.034) 4.191 8.029 ( -0.000 5.890 -2.015) 6.225 8.888 ( 0.000 0.741 -24.926) 24.937 9.601 ( 0.000 -20.112 0.996) 20.137 9.823 ( -0.000 1.737 2.729) 3.235 14.508 ( -0.000 0.609 -0.029) 0.610 14.665 ( -0.000 -5.287 10.350) 11.622 16.425 ( 0.000 -8.151 3.026) 8.694 16.589 ( -0.000 2.551 3.897) 4.657 19.340 ( 0.000 0.033 -2.006) 2.006 20.422 ( 0.000 0.398 -22.083) 22.087 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -8.783 24.746 0.192) 26.259 1.452 ( -44.172 8.788 10.934) 46.346 1.683 ( -3.144 2.187 22.483) 22.807 1.717 ( -0.565 3.218 16.337) 16.660 2.573 ( -2.110 50.667 4.698) 50.928 3.460 ( 0.742 -0.758 27.690) 27.710 3.969 ( 3.292 -2.486 1.814) 4.506 4.199 ( -3.874 1.179 3.314) 5.232 4.320 ( -0.007 5.194 3.848) 6.464 5.702 ( -9.435 -1.364 -2.590) 9.878 6.172 ( -0.154 23.165 0.002) 23.165 7.196 ( 2.530 -7.894 -16.579) 18.536 7.558 ( 1.518 0.256 -7.050) 7.216 7.728 ( 3.537 -5.425 0.184) 6.479 7.967 ( -4.400 10.069 -27.315) 29.442 8.803 ( 1.162 -2.734 12.380) 12.732 9.332 ( -0.070 -30.787 2.057) 30.855 9.831 ( 8.604 2.208 2.689) 9.281 14.517 ( -0.084 0.859 -0.030) 0.864 14.710 ( 2.797 -5.671 11.725) 13.322 16.381 ( -0.467 -6.839 3.783) 7.829 16.627 ( 7.482 3.628 4.453) 9.433 19.319 ( -0.961 -0.080 -2.471) 2.653 20.178 ( -3.874 -1.471 -24.286) 24.637 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -7.398 20.962 0.207) 22.230 1.859 ( -0.141 -2.321 10.107) 10.371 1.913 ( -1.423 -0.033 17.260) 17.318 2.247 ( -49.757 9.667 7.800) 51.284 3.091 ( -2.839 28.159 3.156) 28.477 3.625 ( 1.287 0.708 5.202) 5.405 3.928 ( 5.048 -1.326 3.060) 6.050 4.299 ( -5.122 1.227 2.524) 5.841 4.397 ( 0.002 2.920 1.335) 3.211 5.812 ( -18.096 -1.231 -2.450) 18.303 6.397 ( 0.580 17.509 -5.172) 18.267 6.886 ( 2.245 3.878 -25.405) 25.797 7.478 ( 0.459 0.533 -5.721) 5.764 7.614 ( 3.795 -4.538 -2.387) 6.379 7.850 ( -5.807 9.695 -21.128) 23.960 8.984 ( 1.086 -25.340 18.410) 31.340 9.002 ( 1.089 -12.227 13.054) 17.919 9.738 ( 18.529 2.552 2.959) 18.936 14.527 ( -0.085 0.800 -0.005) 0.804 14.739 ( 5.129 -4.421 11.579) 13.414 16.372 ( -0.150 -4.785 5.580) 7.352 16.608 ( 12.086 3.715 4.807) 13.527 19.310 ( -2.329 -0.078 -2.283) 3.262 19.955 ( -8.695 -2.120 -24.193) 25.795 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -3.138 14.403 0.471) 14.748 1.866 ( -0.589 -7.964 1.891) 8.207 2.054 ( 5.397 0.062 11.950) 13.113 2.916 ( -35.299 9.244 5.394) 36.886 3.261 ( 0.471 -1.709 -5.702) 5.971 3.618 ( -3.701 5.898 -11.358) 13.323 3.899 ( 5.109 -0.479 3.976) 6.492 4.376 ( -3.360 1.393 -0.164) 3.641 4.411 ( -0.763 -0.406 -1.362) 1.613 6.013 ( -25.029 -1.594 -2.446) 25.198 6.299 ( -1.239 2.879 -27.209) 27.389 6.805 ( 1.548 9.112 -4.191) 10.148 7.438 ( -1.982 0.449 -4.137) 4.609 7.520 ( 2.023 -2.208 -0.895) 3.125 7.846 ( -7.098 7.368 -11.652) 15.506 8.703 ( 0.246 -18.786 2.048) 18.899 9.259 ( 4.081 -2.867 29.557) 29.975 9.555 ( 25.969 2.607 4.813) 26.539 14.534 ( -0.033 0.335 0.001) 0.337 14.755 ( 7.572 -1.694 9.973) 12.635 16.393 ( 1.994 -2.142 6.051) 6.721 16.565 ( 11.767 1.999 6.704) 13.689 19.315 ( -2.571 0.017 -1.927) 3.213 19.811 ( -15.061 -1.024 -21.288) 26.097 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -0.000 25.547 0.363) 25.549 1.168 ( -0.000 10.344 10.495) 14.736 1.903 ( -0.000 -0.797 18.832) 18.849 1.922 ( -0.000 0.443 22.270) 22.275 2.004 ( -0.000 58.283 6.188) 58.610 3.735 ( -0.000 -4.801 13.400) 14.234 4.055 ( 0.000 -3.462 3.175) 4.697 4.205 ( -0.000 0.413 3.799) 3.822 4.298 ( -0.000 5.476 3.195) 6.340 5.630 ( 0.000 -0.844 -2.965) 3.083 5.891 ( -0.000 21.179 -3.094) 21.403 6.921 ( 0.000 -2.990 -49.532) 49.622 7.483 ( 0.000 0.115 -7.441) 7.442 7.557 ( 0.000 6.261 -14.971) 16.227 7.820 ( 0.000 -4.456 1.190) 4.612 9.123 ( -0.000 -4.359 31.002) 31.306 9.644 ( 0.000 -20.511 2.456) 20.658 9.886 ( -0.000 1.849 2.780) 3.338 14.508 ( -0.000 0.564 0.002) 0.564 14.990 ( -0.000 -9.427 19.211) 21.399 16.523 ( 0.000 -8.614 5.673) 10.314 16.682 ( -0.000 2.984 4.370) 5.292 19.270 ( 0.000 1.091 -4.668) 4.794 19.809 ( 0.000 4.943 -32.510) 32.884 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -8.467 24.694 -0.043) 26.105 1.659 ( -41.718 10.626 7.729) 43.738 2.036 ( -0.066 -6.489 12.451) 14.041 2.145 ( 1.829 0.674 17.949) 18.054 2.671 ( -2.762 47.048 3.898) 47.290 3.674 ( 2.363 -7.018 -10.380) 12.750 4.040 ( 3.911 -1.997 3.734) 5.764 4.270 ( -3.552 0.180 2.776) 4.512 4.374 ( 0.118 3.543 0.918) 3.662 5.642 ( -9.516 -0.925 -2.665) 9.925 6.100 ( -0.114 19.785 -8.781) 21.647 6.418 ( -0.319 11.777 -39.379) 41.103 7.406 ( -0.371 0.145 -6.441) 6.453 7.500 ( -0.871 5.731 -8.982) 10.690 7.764 ( 1.303 -5.865 0.671) 6.045 9.341 ( 0.000 -22.478 9.661) 24.467 9.459 ( 2.200 -12.610 24.706) 27.825 9.892 ( 8.937 2.579 2.676) 9.679 14.517 ( -0.031 0.899 0.004) 0.900 15.057 ( 4.425 -12.256 18.889) 22.948 16.520 ( 0.163 -6.408 8.972) 11.026 16.731 ( 7.045 4.006 4.967) 9.505 19.238 ( -2.881 1.384 -5.894) 6.705 19.529 ( -5.232 4.739 -32.371) 33.132 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -7.629 21.158 -0.151) 22.492 2.030 ( -0.098 -12.799 5.619) 13.978 2.249 ( -0.141 0.373 11.957) 11.964 2.395 ( -41.830 10.453 5.321) 43.444 3.130 ( -2.940 15.980 -4.091) 16.755 3.329 ( 2.190 3.588 -29.148) 29.450 4.020 ( 4.696 -1.589 5.341) 7.287 4.334 ( -3.335 0.300 1.166) 3.546 4.390 ( 0.264 0.592 -1.659) 1.781 5.758 ( -18.326 -1.099 -2.269) 18.499 5.926 ( -1.739 2.725 -27.394) 27.584 6.538 ( 0.694 31.778 -3.443) 31.971 7.360 ( -2.326 0.163 -4.638) 5.191 7.497 ( 0.449 6.254 -4.602) 7.778 7.695 ( 0.064 -3.458 -0.826) 3.556 9.029 ( -0.078 -32.932 1.278) 32.957 9.668 ( 7.209 -3.314 24.018) 25.295 9.816 ( 14.552 1.477 6.328) 15.937 14.527 ( 0.130 1.016 -0.001) 1.024 15.043 ( 7.849 -10.660 14.219) 19.427 16.547 ( 5.703 -2.708 8.581) 10.653 16.752 ( 7.676 1.327 9.947) 12.634 19.245 ( -7.529 1.605 -5.806) 9.642 19.328 ( -10.228 5.007 -28.620) 30.802 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -3.611 15.522 0.011) 15.936 1.885 ( -0.212 -18.223 -0.632) 18.235 2.251 ( 12.480 -0.026 3.807) 13.048 2.639 ( 5.937 -10.833 -43.449) 45.171 3.004 ( -30.921 10.489 2.500) 32.748 3.480 ( -10.201 6.893 0.044) 12.312 4.018 ( 4.389 -1.629 6.400) 7.930 4.349 ( 0.311 -0.795 -4.343) 4.426 4.379 ( -1.839 0.769 0.831) 2.159 5.723 ( -2.070 1.938 -17.522) 17.750 5.982 ( -28.166 -1.978 -1.485) 28.275 6.803 ( 1.875 15.997 1.634) 16.189 7.362 ( -4.735 0.080 -2.468) 5.340 7.512 ( 1.130 3.576 0.103) 3.752 7.698 ( -4.456 3.346 -3.910) 6.807 8.726 ( 0.886 -18.683 0.548) 18.712 9.581 ( 26.645 3.505 3.045) 27.046 9.889 ( 3.475 -4.345 18.652) 19.464 14.534 ( 0.311 0.664 -0.002) 0.733 14.975 ( 10.402 -5.338 8.358) 14.372 16.502 ( 11.140 0.953 3.062) 11.593 16.814 ( 5.083 -3.937 14.854) 16.186 19.229 ( -5.881 3.162 -12.641) 14.296 19.335 ( -20.088 4.540 -12.093) 23.883 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 0.249 -22.023 -7.187) 23.167 1.855 ( 2.431 9.154 -0.828) 9.507 1.906 ( 9.909 -9.864 -29.637) 32.769 2.179 ( 15.900 -3.120 -1.737) 16.296 3.261 ( -3.695 -3.179 -0.075) 4.875 3.621 ( -12.406 -4.481 1.166) 13.242 4.024 ( 3.798 -0.858 4.988) 6.328 4.278 ( 1.658 -0.592 -4.370) 4.712 4.412 ( -1.257 0.157 0.388) 1.325 5.615 ( -2.140 1.405 -9.270) 9.617 6.290 ( -30.892 -2.989 -0.043) 31.036 6.847 ( -4.339 -10.291 1.317) 11.246 7.409 ( -6.572 0.004 -0.656) 6.604 7.583 ( -0.770 5.570 3.210) 6.474 7.722 ( -10.008 -5.946 -4.366) 12.433 8.698 ( 2.625 17.842 -0.225) 18.036 9.320 ( 31.424 3.897 1.468) 31.699 9.966 ( 3.181 -3.925 9.622) 10.868 14.534 ( 0.297 -0.123 -0.004) 0.322 14.889 ( 12.217 0.772 3.540) 12.743 16.420 ( 9.593 2.311 0.617) 9.887 16.843 ( 5.202 -5.893 9.573) 12.387 19.229 ( -4.931 2.291 -4.472) 7.040 19.535 ( -25.178 5.160 -6.853) 26.599 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 2.877 -20.594 -0.000) 20.794 1.473 ( 8.546 -17.092 -0.000) 19.110 1.859 ( 9.251 2.698 -0.000) 9.637 1.942 ( 21.366 -1.697 -0.000) 21.433 3.062 ( 2.369 -30.988 -0.000) 31.078 3.647 ( 6.725 0.584 -0.000) 6.750 4.008 ( 4.170 0.668 -0.000) 4.223 4.219 ( 2.682 -0.797 -0.000) 2.798 4.400 ( 1.369 -3.120 -0.000) 3.408 5.604 ( -2.431 1.459 0.000) 2.836 6.405 ( -5.329 -18.280 -0.000) 19.041 6.915 ( -27.370 -4.060 0.000) 27.670 7.485 ( -7.453 -0.000 0.000) 7.453 7.687 ( 0.563 7.182 0.000) 7.204 7.756 ( -23.323 -12.028 0.000) 26.242 8.983 ( 4.566 35.564 0.000) 35.856 9.028 ( 27.869 3.210 -0.000) 28.053 9.944 ( 3.109 -3.249 -0.000) 4.497 14.526 ( 0.098 -0.794 -0.000) 0.800 14.802 ( 12.816 4.883 -0.000) 13.715 16.371 ( 6.105 4.197 0.000) 7.409 16.776 ( 5.085 -5.303 -0.000) 7.347 19.273 ( -3.539 1.009 0.000) 3.680 19.839 ( -26.373 3.958 0.000) 26.669 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -0.000 25.202 0.163) 25.202 1.356 ( -0.000 10.313 6.389) 12.132 2.118 ( -0.000 55.673 4.100) 55.823 2.256 ( -0.000 -7.174 12.459) 14.376 2.339 ( -0.000 0.187 15.017) 15.018 3.522 ( 0.000 -6.585 -35.060) 35.673 4.129 ( -0.000 -2.591 3.643) 4.471 4.285 ( -0.000 -0.283 3.145) 3.158 4.346 ( -0.000 3.460 1.171) 3.653 5.568 ( 0.000 -0.492 -2.445) 2.494 5.809 ( -0.000 15.129 -7.411) 16.846 5.900 ( 0.000 10.110 -27.266) 29.080 7.333 ( 0.000 0.030 -5.781) 5.781 7.371 ( 0.000 3.587 -5.333) 6.427 7.844 ( 0.000 -4.774 0.934) 4.865 9.665 ( 0.000 -20.666 4.204) 21.090 9.845 ( -0.000 -4.558 25.275) 25.683 9.940 ( -0.000 2.059 2.032) 2.893 14.508 ( -0.000 0.576 -0.014) 0.577 15.501 ( -0.000 -17.552 25.486) 30.945 16.692 ( -0.000 -3.211 10.760) 11.229 16.771 ( -0.000 3.449 3.434) 4.867 18.902 ( 0.000 10.174 -37.668) 39.017 19.252 ( 0.000 0.676 -7.648) 7.678 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -8.268 24.502 -0.083) 25.860 1.789 ( -39.721 11.523 3.995) 41.551 2.242 ( -0.032 -13.397 5.325) 14.416 2.454 ( 4.890 0.185 9.428) 10.623 2.738 ( -3.291 44.303 1.979) 44.469 2.953 ( 2.257 -7.117 -46.531) 47.126 4.141 ( 2.378 -1.520 5.430) 6.119 4.320 ( -1.910 -0.547 1.246) 2.345 4.369 ( 0.225 0.962 -1.052) 1.443 5.591 ( -9.314 -0.592 -1.790) 9.502 5.650 ( -0.727 1.598 -14.946) 15.049 6.127 ( -0.109 33.979 -2.308) 34.057 7.287 ( -1.733 0.022 -3.965) 4.327 7.379 ( -0.176 6.053 -3.201) 6.850 7.778 ( 1.747 -6.457 0.507) 6.708 9.401 ( -0.114 -30.443 1.199) 30.467 9.929 ( 10.427 2.782 2.719) 11.129 10.048 ( 1.110 -4.474 18.532) 19.096 14.516 ( 0.058 1.001 -0.020) 1.003 15.467 ( 6.351 -21.307 15.499) 27.103 16.741 ( 11.253 1.988 6.674) 13.234 16.913 ( -2.961 0.035 16.514) 16.778 18.659 ( -11.604 12.695 -37.859) 41.583 19.207 ( -0.920 0.617 -3.224) 3.409 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -7.669 21.144 -0.093) 22.492 2.063 ( 0.517 -17.587 -7.592) 19.163 2.315 ( 7.136 -7.756 -19.381) 22.061 2.454 ( -43.296 9.931 0.400) 44.422 2.499 ( 3.500 -1.639 -2.215) 4.455 3.210 ( -6.380 26.759 0.689) 27.518 4.160 ( 3.355 -2.241 6.669) 7.795 4.304 ( 0.427 -0.147 -4.823) 4.844 4.374 ( -1.758 -0.726 0.904) 2.106 5.555 ( -0.977 0.864 -7.145) 7.263 5.722 ( -18.963 -1.100 -0.907) 19.016 6.515 ( 1.001 36.852 -0.035) 36.865 7.287 ( -3.967 0.035 -1.744) 4.334 7.433 ( -0.092 7.698 -1.446) 7.833 7.690 ( 1.498 -5.682 -0.040) 5.876 9.048 ( 0.158 -33.255 0.457) 33.258 9.821 ( 19.367 3.736 1.194) 19.760 10.133 ( 2.586 -4.934 9.866) 11.330 14.527 ( 0.306 1.213 -0.014) 1.251 15.284 ( 9.555 -15.621 6.085) 19.296 16.664 ( 15.381 2.864 2.173) 15.795 17.080 ( 2.708 -5.867 14.968) 16.303 18.660 ( -22.947 14.391 -22.123) 34.973 19.212 ( -3.131 0.767 -1.163) 3.427 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -3.761 16.028 0.000) 16.463 1.761 ( 3.254 -16.701 -0.000) 17.015 2.001 ( 5.618 -15.864 -0.000) 16.830 2.367 ( 13.161 -1.565 -0.000) 13.253 3.031 ( -29.299 10.669 0.000) 31.181 3.491 ( -12.027 5.501 0.000) 13.226 4.128 ( 3.922 -3.842 -0.000) 5.490 4.262 ( 0.942 0.653 0.000) 1.146 4.395 ( -1.396 0.252 0.000) 1.419 5.534 ( -1.325 0.848 0.000) 1.573 5.967 ( -29.102 -2.140 0.000) 29.180 6.827 ( 2.098 17.918 0.000) 18.041 7.334 ( -5.782 0.061 0.000) 5.783 7.515 ( -0.055 8.304 0.000) 8.304 7.653 ( -2.828 -0.888 0.000) 2.964 8.732 ( 1.085 -19.052 -0.000) 19.083 9.612 ( 27.142 4.031 -0.000) 27.440 10.102 ( 3.120 -4.676 -0.000) 5.621 14.534 ( 0.470 0.839 0.000) 0.962 15.073 ( 11.380 -6.850 -0.000) 13.283 16.535 ( 14.056 2.090 -0.000) 14.211 17.036 ( 5.116 -7.508 -0.000) 9.086 18.959 ( -22.728 11.143 0.000) 25.312 19.275 ( -8.543 1.525 0.000) 8.678 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -0.000 24.893 0.045) 24.893 1.450 ( -0.000 10.465 2.118) 10.677 2.180 ( 0.000 54.222 1.413) 54.240 2.400 ( -0.000 -11.750 -7.910) 14.164 2.568 ( -0.000 0.025 5.359) 5.359 2.579 ( -0.000 -4.199 -24.791) 25.144 4.206 ( -0.000 0.335 2.550) 2.572 4.335 ( 0.000 -0.689 1.222) 1.402 4.351 ( 0.000 0.213 -0.433) 0.483 5.529 ( -0.000 -0.265 -0.960) 0.996 5.532 ( -0.000 0.402 -4.969) 4.985 5.783 ( -0.000 23.487 -1.184) 23.517 7.242 ( -0.000 0.001 -2.195) 2.195 7.292 ( -0.000 4.448 -1.838) 4.813 7.859 ( 0.000 -4.965 0.353) 4.977 9.703 ( 0.000 -21.795 0.698) 21.806 9.972 ( 0.000 2.233 0.743) 2.354 10.264 ( -0.000 -3.516 10.094) 10.689 14.508 ( 0.000 0.568 -0.010) 0.568 15.963 ( -0.000 -31.679 12.059) 33.897 16.825 ( 0.000 3.759 1.303) 3.978 17.103 ( -0.000 5.770 28.219) 28.802 17.978 ( -0.000 16.704 -41.594) 44.822 19.166 ( -0.000 0.765 -1.742) 1.903 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -8.196 24.417 0.000) 25.756 1.834 ( -39.139 11.852 0.000) 40.894 2.144 ( 2.020 -11.990 -0.000) 12.159 2.394 ( 2.135 -11.126 -0.000) 11.329 2.576 ( 3.872 -0.346 -0.000) 3.888 2.763 ( -3.507 44.300 0.000) 44.439 4.239 ( -0.220 1.600 0.000) 1.615 4.294 ( 3.373 -2.516 -0.000) 4.208 4.364 ( -2.662 -0.993 0.000) 2.841 5.508 ( -0.225 0.156 0.000) 0.273 5.570 ( -9.165 -0.458 0.000) 9.176 6.105 ( 0.017 35.081 0.000) 35.081 7.242 ( -2.212 0.002 0.000) 2.212 7.344 ( -0.100 6.471 0.000) 6.472 7.784 ( 1.845 -6.626 -0.000) 6.878 9.414 ( -0.060 -30.670 -0.000) 30.670 9.951 ( 10.001 3.248 -0.000) 10.516 10.266 ( 1.585 -4.601 -0.000) 4.866 14.516 ( 0.097 1.034 0.000) 1.039 15.648 ( 6.912 -26.234 -0.000) 27.129 16.798 ( 13.059 4.606 -0.000) 13.847 17.296 ( 2.509 -7.189 -0.000) 7.614 18.049 ( -19.611 23.185 0.000) 30.367 19.172 ( -1.320 0.783 0.000) 1.535 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 0.000 23.845 0.369) 23.848 1.649 ( 0.000 15.287 6.508) 16.614 2.028 ( 0.000 -12.968 5.655) 14.147 2.346 ( 0.000 0.512 14.611) 14.619 3.095 ( 0.000 22.946 -1.173) 22.975 3.366 ( 0.000 -1.789 -32.427) 32.477 4.092 ( 0.000 -0.440 4.137) 4.160 4.275 ( 0.000 -0.527 2.283) 2.343 4.397 ( 0.000 0.808 -1.250) 1.488 5.553 ( 0.000 -0.808 -1.993) 2.151 5.909 ( 0.000 2.736 -28.142) 28.274 6.551 ( 0.000 33.633 -3.249) 33.789 7.334 ( 0.000 0.036 -5.843) 5.843 7.503 ( 0.000 8.779 -5.158) 10.182 7.700 ( 0.000 -7.888 0.552) 7.907 9.024 ( 0.000 -33.172 1.412) 33.202 9.726 ( 0.000 -5.744 28.162) 28.742 10.006 ( -0.000 3.804 2.409) 4.503 14.529 ( 0.000 1.139 0.137) 1.147 15.135 ( 0.000 -11.981 15.425) 19.532 16.609 ( 0.000 -3.985 16.234) 16.716 16.880 ( 0.000 6.239 4.073) 7.451 19.061 ( 0.000 1.915 -27.288) 27.355 19.274 ( 0.000 1.238 -11.516) 11.582 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -5.535 22.585 -0.054) 23.253 1.880 ( -0.153 -18.835 -0.470) 18.841 2.070 ( -33.380 12.964 4.974) 36.153 2.462 ( 4.257 0.586 8.419) 9.452 2.721 ( 1.574 -11.637 -44.198) 45.731 3.388 ( -1.003 11.199 -2.156) 11.449 4.121 ( 4.123 0.248 5.254) 6.683 4.308 ( -3.271 -0.452 0.897) 3.421 4.370 ( 0.560 -0.380 -2.800) 2.881 5.574 ( -8.560 -0.863 -1.440) 8.723 5.689 ( -0.836 1.757 -17.242) 17.352 6.851 ( 1.479 17.705 2.003) 17.879 7.288 ( -1.760 0.012 -4.007) 4.376 7.546 ( 1.646 5.696 -2.246) 6.340 7.627 ( -2.312 -4.748 -1.107) 5.396 8.730 ( -0.063 -17.787 0.765) 17.803 9.921 ( 2.471 -4.807 19.522) 20.256 10.027 ( 8.893 4.173 2.477) 10.131 14.541 ( 0.186 0.561 0.254) 0.643 15.151 ( 4.370 -4.929 9.546) 11.598 16.741 ( 6.234 -2.858 17.612) 18.900 16.952 ( 7.116 4.613 5.188) 9.941 18.823 ( -15.653 0.432 -29.179) 33.115 19.215 ( -1.111 0.231 -3.613) 3.787 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 0.000 24.381 0.030) 24.381 1.747 ( -0.000 15.394 2.255) 15.559 2.067 ( 0.000 -18.059 -5.538) 18.889 2.407 ( -0.000 -10.876 -29.188) 31.148 2.569 ( 0.000 0.059 5.205) 5.205 3.150 ( 0.000 28.934 0.335) 28.936 4.209 ( -0.000 -0.175 5.816) 5.818 4.312 ( -0.000 -1.327 0.904) 1.606 4.337 ( 0.000 -1.015 -4.158) 4.280 5.521 ( -0.000 -0.383 -0.780) 0.869 5.543 ( -0.000 0.621 -6.622) 6.651 6.530 ( 0.000 38.485 0.033) 38.485 7.242 ( -0.000 0.002 -2.207) 2.207 7.432 ( -0.000 8.053 -1.558) 8.202 7.709 ( 0.000 -8.215 0.214) 8.218 9.045 ( 0.000 -33.495 0.509) 33.499 10.044 ( -0.000 4.225 0.912) 4.322 10.162 ( 0.000 -5.359 10.245) 11.562 14.531 ( -0.000 1.428 0.043) 1.429 15.392 ( -0.000 -17.734 6.327) 18.829 16.945 ( -0.000 6.874 1.564) 7.050 17.076 ( 0.000 -5.460 21.913) 22.583 18.331 ( -0.000 11.453 -28.805) 30.998 19.178 ( -0.000 0.173 -1.644) 1.653 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.86e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -5.190 22.731 0.000) 23.316 1.797 ( 0.563 -19.234 -0.000) 19.242 2.094 ( 2.297 -15.306 -0.000) 15.478 2.126 ( -34.006 13.758 0.000) 36.684 2.571 ( 4.833 -0.139 -0.000) 4.835 3.375 ( -1.431 9.445 0.000) 9.552 4.225 ( 4.727 -2.662 -0.000) 5.425 4.278 ( 0.389 1.741 0.000) 1.784 4.336 ( -3.891 -0.976 0.000) 4.011 5.513 ( -0.510 0.314 0.000) 0.599 5.558 ( -8.220 -0.643 0.000) 8.245 6.880 ( 1.639 20.075 0.000) 20.142 7.242 ( -2.219 -0.003 0.000) 2.219 7.516 ( 0.044 8.712 0.000) 8.712 7.618 ( -0.707 -7.820 -0.000) 7.852 8.738 ( -0.016 -18.223 -0.000) 18.223 10.044 ( 10.280 4.998 -0.000) 11.430 10.152 ( 1.218 -5.314 -0.000) 5.452 14.544 ( 0.268 0.815 0.000) 0.858 15.260 ( 4.503 -6.728 -0.000) 8.095 16.930 ( 16.912 6.846 -0.000) 18.245 17.118 ( 1.997 -8.401 -0.000) 8.635 18.392 ( -21.248 6.726 0.000) 22.287 19.179 ( -1.821 -0.034 0.000) 1.821 =================== 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 3/31944 10.0 4.995 4.995 4.995 0.000 -0.000 -0.000 3/31944 20.0 5.399 5.399 5.399 0.000 -0.000 -0.000 3/31944 30.0 5.131 5.131 5.131 0.000 -0.000 -0.000 3/31944 40.0 4.570 4.570 4.570 0.000 -0.000 -0.000 3/31944 50.0 4.021 4.021 4.021 0.000 -0.000 -0.000 3/31944 60.0 3.561 3.561 3.561 0.000 -0.000 -0.000 3/31944 70.0 3.191 3.191 3.191 0.000 -0.000 -0.000 3/31944 80.0 2.892 2.892 2.892 0.000 -0.000 -0.000 3/31944 90.0 2.648 2.648 2.648 0.000 -0.000 -0.000 3/31944 100.0 2.444 2.444 2.444 0.000 -0.000 -0.000 3/31944 110.0 2.272 2.272 2.272 0.000 -0.000 -0.000 3/31944 120.0 2.124 2.124 2.124 0.000 -0.000 -0.000 3/31944 130.0 1.997 1.997 1.997 0.000 -0.000 -0.000 3/31944 140.0 1.885 1.885 1.885 0.000 -0.000 -0.000 3/31944 150.0 1.787 1.787 1.787 0.000 -0.000 -0.000 3/31944 160.0 1.700 1.700 1.700 0.000 -0.000 -0.000 3/31944 170.0 1.621 1.621 1.621 0.000 -0.000 -0.000 3/31944 180.0 1.551 1.551 1.551 0.000 -0.000 -0.000 3/31944 190.0 1.487 1.487 1.487 0.000 -0.000 -0.000 3/31944 200.0 1.429 1.429 1.429 0.000 -0.000 -0.000 3/31944 210.0 1.375 1.375 1.375 0.000 -0.000 -0.000 3/31944 220.0 1.326 1.326 1.326 0.000 -0.000 -0.000 3/31944 230.0 1.281 1.281 1.281 0.000 -0.000 -0.000 3/31944 240.0 1.239 1.239 1.239 0.000 -0.000 -0.000 3/31944 250.0 1.199 1.199 1.199 0.000 -0.000 -0.000 3/31944 260.0 1.162 1.162 1.162 0.000 -0.000 -0.000 3/31944 270.0 1.128 1.128 1.128 0.000 -0.000 -0.000 3/31944 280.0 1.095 1.095 1.095 0.000 -0.000 -0.000 3/31944 290.0 1.064 1.064 1.064 0.000 -0.000 -0.000 3/31944 300.0 1.035 1.035 1.035 0.000 -0.000 -0.000 3/31944 310.0 1.008 1.008 1.008 0.000 -0.000 -0.000 3/31944 320.0 0.982 0.982 0.982 0.000 -0.000 -0.000 3/31944 330.0 0.957 0.957 0.957 0.000 -0.000 -0.000 3/31944 340.0 0.934 0.934 0.934 0.000 -0.000 -0.000 3/31944 350.0 0.911 0.911 0.911 0.000 -0.000 -0.000 3/31944 360.0 0.890 0.890 0.890 0.000 -0.000 -0.000 3/31944 370.0 0.869 0.869 0.869 0.000 -0.000 -0.000 3/31944 380.0 0.850 0.850 0.850 0.000 -0.000 -0.000 3/31944 390.0 0.831 0.831 0.831 0.000 -0.000 -0.000 3/31944 400.0 0.813 0.813 0.813 0.000 -0.000 -0.000 3/31944 410.0 0.796 0.796 0.796 0.000 -0.000 -0.000 3/31944 420.0 0.779 0.779 0.779 0.000 -0.000 -0.000 3/31944 430.0 0.763 0.763 0.763 0.000 -0.000 -0.000 3/31944 440.0 0.748 0.748 0.748 0.000 -0.000 -0.000 3/31944 450.0 0.733 0.733 0.733 0.000 -0.000 -0.000 3/31944 460.0 0.719 0.719 0.719 0.000 -0.000 -0.000 3/31944 470.0 0.706 0.706 0.706 0.000 -0.000 -0.000 3/31944 480.0 0.692 0.692 0.692 0.000 -0.000 -0.000 3/31944 490.0 0.680 0.680 0.680 0.000 -0.000 -0.000 3/31944 500.0 0.668 0.668 0.668 0.000 -0.000 -0.000 3/31944 510.0 0.656 0.656 0.656 0.000 -0.000 -0.000 3/31944 520.0 0.644 0.644 0.644 0.000 -0.000 -0.000 3/31944 530.0 0.633 0.633 0.633 0.000 -0.000 -0.000 3/31944 540.0 0.623 0.623 0.623 0.000 -0.000 -0.000 3/31944 550.0 0.612 0.612 0.612 0.000 -0.000 -0.000 3/31944 560.0 0.602 0.602 0.602 0.000 -0.000 -0.000 3/31944 570.0 0.593 0.593 0.593 0.000 -0.000 -0.000 3/31944 580.0 0.583 0.583 0.583 0.000 -0.000 -0.000 3/31944 590.0 0.574 0.574 0.574 0.000 -0.000 -0.000 3/31944 600.0 0.565 0.565 0.565 0.000 -0.000 -0.000 3/31944 610.0 0.557 0.557 0.557 0.000 -0.000 -0.000 3/31944 620.0 0.548 0.548 0.548 0.000 -0.000 -0.000 3/31944 630.0 0.540 0.540 0.540 0.000 -0.000 -0.000 3/31944 640.0 0.532 0.532 0.532 0.000 -0.000 -0.000 3/31944 650.0 0.525 0.525 0.525 0.000 -0.000 -0.000 3/31944 660.0 0.517 0.517 0.517 0.000 -0.000 -0.000 3/31944 670.0 0.510 0.510 0.510 0.000 -0.000 -0.000 3/31944 680.0 0.503 0.503 0.503 0.000 -0.000 -0.000 3/31944 690.0 0.496 0.496 0.496 0.000 -0.000 -0.000 3/31944 700.0 0.489 0.489 0.489 0.000 -0.000 -0.000 3/31944 710.0 0.483 0.483 0.483 0.000 -0.000 -0.000 3/31944 720.0 0.477 0.477 0.477 0.000 -0.000 -0.000 3/31944 730.0 0.470 0.470 0.470 0.000 -0.000 -0.000 3/31944 740.0 0.464 0.464 0.464 0.000 -0.000 -0.000 3/31944 750.0 0.459 0.459 0.459 0.000 -0.000 -0.000 3/31944 760.0 0.453 0.453 0.453 0.000 -0.000 -0.000 3/31944 770.0 0.447 0.447 0.447 0.000 -0.000 -0.000 3/31944 780.0 0.442 0.442 0.442 0.000 -0.000 -0.000 3/31944 790.0 0.436 0.436 0.436 0.000 -0.000 -0.000 3/31944 800.0 0.431 0.431 0.431 0.000 -0.000 -0.000 3/31944 810.0 0.426 0.426 0.426 0.000 -0.000 -0.000 3/31944 820.0 0.421 0.421 0.421 0.000 -0.000 -0.000 3/31944 830.0 0.416 0.416 0.416 0.000 -0.000 -0.000 3/31944 840.0 0.412 0.412 0.412 0.000 -0.000 -0.000 3/31944 850.0 0.407 0.407 0.407 0.000 -0.000 -0.000 3/31944 860.0 0.402 0.402 0.402 0.000 -0.000 -0.000 3/31944 870.0 0.398 0.398 0.398 0.000 -0.000 -0.000 3/31944 880.0 0.394 0.394 0.394 0.000 -0.000 -0.000 3/31944 890.0 0.389 0.389 0.389 0.000 -0.000 -0.000 3/31944 900.0 0.385 0.385 0.385 0.000 -0.000 -0.000 3/31944 910.0 0.381 0.381 0.381 0.000 -0.000 -0.000 3/31944 920.0 0.377 0.377 0.377 0.000 -0.000 -0.000 3/31944 930.0 0.373 0.373 0.373 0.000 -0.000 -0.000 3/31944 940.0 0.369 0.369 0.369 0.000 -0.000 -0.000 3/31944 950.0 0.366 0.366 0.366 0.000 -0.000 -0.000 3/31944 960.0 0.362 0.362 0.362 0.000 -0.000 -0.000 3/31944 970.0 0.358 0.358 0.358 0.000 -0.000 -0.000 3/31944 980.0 0.355 0.355 0.355 0.000 -0.000 -0.000 3/31944 990.0 0.351 0.351 0.351 0.000 -0.000 -0.000 3/31944 1000.0 0.348 0.348 0.348 0.000 -0.000 -0.000 3/31944 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:14:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|