----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:20:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 4.063772954999999 4.063772954999999 b 4.063772954999999 0.000000000000000 4.063772954999999 c 4.063772954999999 4.063772954999999 0.000000000000000 Atomic positions (fractional): *1 F 0.78975747641826 0.21024252358174 0.21024252358174 18.998 2 F 0.21024252358174 0.78975747641826 0.21024252358174 18.998 3 F 0.78975747641826 0.21024252358174 0.78975747641826 18.998 4 F 0.21024252358174 0.78975747641826 0.78975747641826 18.998 5 F 0.21024252358174 0.21024252358174 0.78975747641826 18.998 6 F 0.78975747641826 0.78975747641826 0.21024252358174 18.998 *7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 *8 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 9 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.127545909999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.127545909999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.127545909999998 Atomic positions (fractional): *1 F 0.21024252358174 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.71024252358174 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.28975747641826 0.00000000000000 18.998 > 3 4 F 0.78975747641826 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.71024252358174 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.78975747641826 18.998 > 6 7 F 0.21024252358174 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.21024252358174 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.78975747641826 0.50000000000000 18.998 > 3 10 F 0.78975747641826 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.21024252358174 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.28975747641826 18.998 > 6 13 F 0.71024252358174 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.71024252358174 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.28975747641826 0.50000000000000 18.998 > 3 16 F 0.28975747641826 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.21024252358174 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.28975747641826 18.998 > 6 19 F 0.71024252358174 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.21024252358174 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.78975747641826 0.00000000000000 18.998 > 3 22 F 0.28975747641826 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.71024252358174 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.78975747641826 18.998 > 6 *25 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 7 26 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 7 27 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 7 28 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 7 *29 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 8 30 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 9 31 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 8 32 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 9 33 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 8 34 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 9 35 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 8 36 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.127545909999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.127545909999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.127545909999998 Atomic positions (fractional): *1 F 0.21024252358174 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.71024252358174 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.28975747641826 0.00000000000000 18.998 > 3 4 F 0.78975747641826 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.71024252358174 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.78975747641826 18.998 > 6 7 F 0.21024252358174 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.21024252358174 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.78975747641826 0.50000000000000 18.998 > 3 10 F 0.78975747641826 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.21024252358174 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.28975747641826 18.998 > 6 13 F 0.71024252358174 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.71024252358174 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.28975747641826 0.50000000000000 18.998 > 3 16 F 0.28975747641826 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.21024252358174 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.28975747641826 18.998 > 6 19 F 0.71024252358174 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.21024252358174 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.78975747641826 0.00000000000000 18.998 > 3 22 F 0.28975747641826 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.71024252358174 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.78975747641826 18.998 > 6 *25 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 7 26 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 7 27 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 7 28 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 7 *29 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 8 30 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 9 31 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 8 32 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 9 33 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 8 34 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 9 35 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 8 36 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.9013472 0.0000000 0.0000000 0.0000000 1.9013472 0.0000000 0.0000000 0.0000000 1.9013472 -------------------------- Born effective charges -------------------------- 1 F -1.1505393 0.0000000 0.0000000 0.0000000 -0.7966497 0.0000000 0.0000000 0.0000000 -0.7966497 2 F -0.7966497 0.0000000 0.0000000 0.0000000 -1.1505393 0.0000000 0.0000000 0.0000000 -0.7966497 3 F -0.7966497 0.0000000 0.0000000 0.0000000 -1.1505393 0.0000000 0.0000000 0.0000000 -0.7966497 4 F -1.1505393 0.0000000 0.0000000 0.0000000 -0.7966497 0.0000000 0.0000000 0.0000000 -0.7966497 5 F -0.7966497 0.0000000 0.0000000 0.0000000 -0.7966497 0.0000000 0.0000000 0.0000000 -1.1505393 6 F -0.7966497 0.0000000 0.0000000 0.0000000 -0.7966497 0.0000000 0.0000000 0.0000000 -1.1505393 7 Si 3.1205688 0.0000000 0.0000000 0.0000000 3.1205688 0.0000000 0.0000000 0.0000000 3.1205688 8 K 1.1835543 0.0000000 0.0000000 0.0000000 1.1835543 0.0000000 0.0000000 0.0000000 1.1835543 9 K 1.1835543 0.0000000 0.0000000 0.0000000 1.1835543 0.0000000 0.0000000 0.0000000 1.1835543 ---------------------------------------------------------------------------- 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: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.005 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:20:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:20:36]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [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 4.063772954999999 4.063772954999999 b 4.063772954999999 0.000000000000000 4.063772954999999 c 4.063772954999999 4.063772954999999 0.000000000000000 Atomic positions (fractional): 1 F 0.78975747641826 0.21024252358174 0.21024252358174 18.998 2 F 0.21024252358174 0.78975747641826 0.21024252358174 18.998 3 F 0.78975747641826 0.21024252358174 0.78975747641826 18.998 4 F 0.21024252358174 0.78975747641826 0.78975747641826 18.998 5 F 0.21024252358174 0.21024252358174 0.78975747641826 18.998 6 F 0.78975747641826 0.78975747641826 0.21024252358174 18.998 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 8 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 9 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.127545909999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.127545909999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.127545909999998 Atomic positions (fractional): 1 F 0.21024252358174 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.71024252358174 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.28975747641826 0.00000000000000 18.998 > 3 4 F 0.78975747641826 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.71024252358174 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.78975747641826 18.998 > 6 7 F 0.21024252358174 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.21024252358174 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.78975747641826 0.50000000000000 18.998 > 3 10 F 0.78975747641826 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.21024252358174 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.28975747641826 18.998 > 6 13 F 0.71024252358174 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.71024252358174 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.28975747641826 0.50000000000000 18.998 > 3 16 F 0.28975747641826 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.21024252358174 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.28975747641826 18.998 > 6 19 F 0.71024252358174 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.21024252358174 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.78975747641826 0.00000000000000 18.998 > 3 22 F 0.28975747641826 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.71024252358174 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.78975747641826 18.998 > 6 25 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 25 26 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 25 27 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 25 28 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 25 29 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 29 30 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 30 31 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 29 32 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 30 33 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 29 34 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 30 35 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 29 36 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.9013472 0.0000000 0.0000000 0.0000000 1.9013472 0.0000000 0.0000000 0.0000000 1.9013472 -------------------------- Born effective charges -------------------------- 1 F -1.1505393 0.0000000 0.0000000 0.0000000 -0.7966497 0.0000000 0.0000000 0.0000000 -0.7966497 2 F -0.7966497 0.0000000 0.0000000 0.0000000 -1.1505393 0.0000000 0.0000000 0.0000000 -0.7966497 3 F -0.7966497 0.0000000 0.0000000 0.0000000 -1.1505393 0.0000000 0.0000000 0.0000000 -0.7966497 4 F -1.1505393 0.0000000 0.0000000 0.0000000 -0.7966497 0.0000000 0.0000000 0.0000000 -0.7966497 5 F -0.7966497 0.0000000 0.0000000 0.0000000 -0.7966497 0.0000000 0.0000000 0.0000000 -1.1505393 6 F -0.7966497 0.0000000 0.0000000 0.0000000 -0.7966497 0.0000000 0.0000000 0.0000000 -1.1505393 7 Si 3.1205688 0.0000000 0.0000000 0.0000000 3.1205688 0.0000000 0.0000000 0.0000000 3.1205688 8 K 1.1835543 0.0000000 0.0000000 0.0000000 1.1835543 0.0000000 0.0000000 0.0000000 1.1835543 9 K 1.1835543 0.0000000 0.0000000 0.0000000 1.1835543 0.0000000 0.0000000 0.0000000 1.1835543 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] 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: 0.00000015 (xxz) 0.00000015 (xxz) 0.00000015 (xzx) 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 2026-01-07 19:20:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:20:37]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [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 4.063772954999999 4.063772954999999 b 4.063772954999999 0.000000000000000 4.063772954999999 c 4.063772954999999 4.063772954999999 0.000000000000000 Atomic positions (fractional): 1 F 0.78975747641826 0.21024252358174 0.21024252358174 18.998 2 F 0.21024252358174 0.78975747641826 0.21024252358174 18.998 3 F 0.78975747641826 0.21024252358174 0.78975747641826 18.998 4 F 0.21024252358174 0.78975747641826 0.78975747641826 18.998 5 F 0.21024252358174 0.21024252358174 0.78975747641826 18.998 6 F 0.78975747641826 0.78975747641826 0.21024252358174 18.998 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 8 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 9 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.127545909999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.127545909999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.127545909999998 Atomic positions (fractional): 1 F 0.21024252358174 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.71024252358174 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.28975747641826 0.00000000000000 18.998 > 3 4 F 0.78975747641826 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.71024252358174 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.78975747641826 18.998 > 6 7 F 0.21024252358174 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.21024252358174 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.78975747641826 0.50000000000000 18.998 > 3 10 F 0.78975747641826 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.50000000000000 0.21024252358174 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.28975747641826 18.998 > 6 13 F 0.71024252358174 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.71024252358174 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.28975747641826 0.50000000000000 18.998 > 3 16 F 0.28975747641826 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.00000000000000 0.21024252358174 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.28975747641826 18.998 > 6 19 F 0.71024252358174 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.21024252358174 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.78975747641826 0.00000000000000 18.998 > 3 22 F 0.28975747641826 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.50000000000000 0.71024252358174 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.78975747641826 18.998 > 6 25 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 25 26 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 25 27 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 25 28 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 25 29 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 29 30 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 30 31 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 29 32 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 30 33 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 29 34 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 30 35 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 29 36 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.9013472 0.0000000 0.0000000 0.0000000 1.9013472 0.0000000 0.0000000 0.0000000 1.9013472 -------------------------- Born effective charges -------------------------- 1 F -1.1505393 0.0000000 0.0000000 0.0000000 -0.7966497 0.0000000 0.0000000 0.0000000 -0.7966497 2 F -0.7966497 0.0000000 0.0000000 0.0000000 -1.1505393 0.0000000 0.0000000 0.0000000 -0.7966497 3 F -0.7966497 0.0000000 0.0000000 0.0000000 -1.1505393 0.0000000 0.0000000 0.0000000 -0.7966497 4 F -1.1505393 0.0000000 0.0000000 0.0000000 -0.7966497 0.0000000 0.0000000 0.0000000 -0.7966497 5 F -0.7966497 0.0000000 0.0000000 0.0000000 -0.7966497 0.0000000 0.0000000 0.0000000 -1.1505393 6 F -0.7966497 0.0000000 0.0000000 0.0000000 -0.7966497 0.0000000 0.0000000 0.0000000 -1.1505393 7 Si 3.1205688 0.0000000 0.0000000 0.0000000 3.1205688 0.0000000 0.0000000 0.0000000 3.1205688 8 K 1.1835543 0.0000000 0.0000000 0.0000000 1.1835543 0.0000000 0.0000000 0.0000000 1.1835543 9 K 1.1835543 0.0000000 0.0000000 0.0000000 1.1835543 0.0000000 0.0000000 0.0000000 1.1835543 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000015 (xxz) 0.00000015 (xxz) 0.00000015 (xzx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.81, 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 2.01e-04 1.64e-04 1.64e-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 1.693 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 11.435 ( 0.000 0.000 0.000) 0.000 11.435 ( 0.000 0.000 0.000) 0.000 11.435 ( 0.000 0.000 0.000) 0.000 13.516 ( 0.000 0.000 0.000) 0.000 13.516 ( 0.000 0.000 0.000) 0.000 13.516 ( 0.000 0.000 0.000) 0.000 14.198 ( 0.000 0.000 0.000) 0.000 14.198 ( 0.000 0.000 0.000) 0.000 18.755 ( 0.000 0.000 0.000) 0.000 21.670 ( 0.000 0.000 0.000) 0.000 21.670 ( 0.000 0.000 0.000) 0.000 21.670 ( 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( -12.175 12.175 12.175) 21.088 0.412 ( -12.175 12.175 12.175) 21.088 0.627 ( -18.692 18.692 18.692) 32.375 1.738 ( -2.567 2.567 2.567) 4.445 1.745 ( -2.918 2.918 2.918) 5.055 1.745 ( -2.918 2.918 2.918) 5.055 3.505 ( 1.246 -1.246 -1.246) 2.158 3.505 ( 1.246 -1.246 -1.246) 2.158 3.529 ( 0.162 -0.162 -0.162) 0.280 3.615 ( -1.148 1.148 1.148) 1.989 3.615 ( -1.148 1.148 1.148) 1.989 5.329 ( 3.716 -3.716 -3.716) 6.436 7.445 ( 0.000 -0.000 -0.000) 0.001 7.452 ( -0.424 0.424 0.424) 0.734 7.452 ( -0.424 0.424 0.424) 0.734 11.429 ( 0.369 -0.369 -0.369) 0.639 11.429 ( 0.369 -0.369 -0.369) 0.639 11.462 ( -1.572 1.572 1.572) 2.724 13.507 ( 0.483 -0.483 -0.483) 0.837 13.507 ( 0.483 -0.483 -0.483) 0.837 13.923 ( -0.123 0.123 0.123) 0.214 14.212 ( -0.810 0.810 0.810) 1.403 14.212 ( -0.810 0.810 0.810) 1.403 18.752 ( 0.168 -0.168 -0.168) 0.291 21.666 ( 0.252 -0.252 -0.252) 0.436 21.666 ( 0.252 -0.252 -0.252) 0.436 23.690 ( 1.091 -1.091 -1.091) 1.890 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -11.569 11.569 11.569) 20.038 0.812 ( -11.569 11.569 11.569) 20.038 1.253 ( -18.615 18.615 18.615) 32.242 1.853 ( -4.067 4.067 4.067) 7.045 1.870 ( -4.141 4.141 4.141) 7.173 1.870 ( -4.141 4.141 4.141) 7.173 3.458 ( 1.506 -1.506 -1.506) 2.609 3.458 ( 1.506 -1.506 -1.506) 2.609 3.523 ( 0.192 -0.192 -0.192) 0.332 3.656 ( -1.267 1.267 1.267) 2.195 3.656 ( -1.267 1.267 1.267) 2.195 5.145 ( 7.215 -7.215 -7.215) 12.497 7.445 ( 0.005 -0.005 -0.005) 0.009 7.472 ( -0.705 0.705 0.705) 1.221 7.472 ( -0.705 0.705 0.705) 1.221 11.411 ( 0.647 -0.647 -0.647) 1.121 11.411 ( 0.647 -0.647 -0.647) 1.121 11.535 ( -2.659 2.659 2.659) 4.605 13.488 ( 0.587 -0.587 -0.587) 1.016 13.488 ( 0.587 -0.587 -0.587) 1.016 13.929 ( -0.194 0.194 0.194) 0.337 14.247 ( -1.192 1.192 1.192) 2.064 14.247 ( -1.192 1.192 1.192) 2.064 18.744 ( 0.293 -0.293 -0.293) 0.508 21.654 ( 0.437 -0.437 -0.437) 0.756 21.654 ( 0.437 -0.437 -0.437) 0.756 23.639 ( 1.839 -1.839 -1.839) 3.186 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -10.299 10.299 10.299) 17.838 1.181 ( -10.299 10.299 10.299) 17.838 1.870 ( -17.981 17.981 17.981) 31.145 1.995 ( -4.135 4.135 4.135) 7.163 2.000 ( -3.295 3.295 3.295) 5.707 2.000 ( -3.295 3.295 3.295) 5.707 3.408 ( 1.470 -1.470 -1.470) 2.546 3.408 ( 1.470 -1.470 -1.470) 2.546 3.520 ( -0.098 0.098 0.098) 0.169 3.697 ( -1.123 1.123 1.123) 1.945 3.697 ( -1.123 1.123 1.123) 1.945 4.850 ( 10.219 -10.219 -10.219) 17.701 7.445 ( 0.012 -0.012 -0.012) 0.020 7.497 ( -0.755 0.755 0.755) 1.308 7.497 ( -0.755 0.755 0.755) 1.308 11.387 ( 0.736 -0.736 -0.736) 1.275 11.387 ( 0.736 -0.736 -0.736) 1.275 11.631 ( -2.916 2.916 2.916) 5.051 13.471 ( 0.381 -0.381 -0.381) 0.660 13.471 ( 0.381 -0.381 -0.381) 0.660 13.935 ( -0.190 0.190 0.190) 0.329 14.287 ( -1.112 1.112 1.112) 1.926 14.287 ( -1.112 1.112 1.112) 1.926 18.734 ( 0.335 -0.335 -0.335) 0.580 21.638 ( 0.494 -0.494 -0.494) 0.856 21.638 ( 0.494 -0.494 -0.494) 0.856 23.573 ( 2.007 -2.007 -2.007) 3.476 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -8.028 8.028 8.028) 13.905 1.492 ( -8.028 8.028 8.028) 13.905 2.075 ( -1.099 1.099 1.099) 1.903 2.075 ( -1.099 1.099 1.099) 1.903 2.117 ( -2.991 2.991 2.991) 5.181 2.441 ( -15.507 15.507 15.507) 26.859 3.364 ( 1.055 -1.055 -1.055) 1.827 3.364 ( 1.055 -1.055 -1.055) 1.827 3.539 ( -1.319 1.319 1.319) 2.285 3.729 ( -0.767 0.767 0.767) 1.328 3.729 ( -0.767 0.767 0.767) 1.328 4.470 ( 12.153 -12.153 -12.153) 21.049 7.444 ( 0.014 -0.014 -0.014) 0.023 7.520 ( -0.567 0.567 0.567) 0.983 7.520 ( -0.567 0.567 0.567) 0.983 11.365 ( 0.579 -0.579 -0.579) 1.004 11.365 ( 0.579 -0.579 -0.579) 1.004 11.720 ( -2.246 2.246 2.246) 3.890 13.463 ( 0.142 -0.142 -0.142) 0.247 13.463 ( 0.142 -0.142 -0.142) 0.247 13.941 ( -0.128 0.128 0.128) 0.221 14.318 ( -0.748 0.748 0.748) 1.296 14.318 ( -0.748 0.748 0.748) 1.296 18.723 ( 0.267 -0.267 -0.267) 0.463 21.622 ( 0.391 -0.391 -0.391) 0.677 21.622 ( 0.391 -0.391 -0.391) 0.677 23.512 ( 1.536 -1.536 -1.536) 2.661 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -3.610 3.610 3.610) 6.252 1.697 ( -3.610 3.610 3.610) 6.252 2.080 ( 0.416 -0.416 -0.416) 0.720 2.080 ( 0.416 -0.416 -0.416) 0.720 2.187 ( -1.083 1.083 1.083) 1.876 2.845 ( -7.112 7.112 7.112) 12.319 3.340 ( 0.370 -0.370 -0.370) 0.642 3.340 ( 0.370 -0.370 -0.370) 0.642 3.636 ( -4.495 4.495 4.495) 7.786 3.747 ( -0.271 0.271 0.271) 0.469 3.747 ( -0.271 0.271 0.271) 0.469 4.074 ( 10.055 -10.055 -10.055) 17.415 7.444 ( 0.006 -0.006 -0.006) 0.011 7.533 ( -0.209 0.209 0.209) 0.363 7.533 ( -0.209 0.209 0.209) 0.363 11.351 ( 0.219 -0.219 -0.219) 0.379 11.351 ( 0.219 -0.219 -0.219) 0.379 11.773 ( -0.842 0.842 0.842) 1.459 13.460 ( 0.024 -0.024 -0.024) 0.042 13.460 ( 0.024 -0.024 -0.024) 0.042 13.944 ( -0.043 0.043 0.043) 0.075 14.335 ( -0.260 0.260 0.260) 0.450 14.335 ( -0.260 0.260 0.260) 0.450 18.717 ( 0.102 -0.102 -0.102) 0.177 21.613 ( 0.149 -0.149 -0.149) 0.257 21.613 ( 0.149 -0.149 -0.149) 0.257 23.475 ( 0.574 -0.574 -0.574) 0.993 ======================= 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 2.01e-04 1.64e-04 1.64e-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 17.288) 17.288 0.374 ( 0.000 -0.000 17.288) 17.288 0.835 ( 0.000 -0.000 36.605) 36.605 1.700 ( 0.000 -0.000 0.574) 0.574 1.787 ( 0.000 -0.000 7.858) 7.858 1.787 ( 0.000 -0.000 7.858) 7.858 3.475 ( -0.000 0.000 -3.871) 3.871 3.475 ( -0.000 0.000 -3.871) 3.871 3.478 ( -0.000 0.000 -4.784) 4.784 3.637 ( 0.000 -0.000 2.982) 2.982 3.637 ( 0.000 -0.000 2.982) 2.982 5.355 ( -0.000 0.000 -3.276) 3.276 7.450 ( 0.000 -0.000 0.481) 0.481 7.450 ( 0.000 -0.000 0.481) 0.481 7.454 ( 0.000 -0.000 0.810) 0.810 11.425 ( -0.000 0.000 -0.854) 0.854 11.425 ( -0.000 0.000 -0.854) 0.854 11.451 ( 0.000 -0.000 1.403) 1.403 13.521 ( 0.000 -0.000 0.404) 0.404 13.521 ( 0.000 -0.000 0.404) 0.404 13.923 ( 0.000 -0.000 0.189) 0.189 14.195 ( -0.000 0.000 -0.230) 0.230 14.256 ( 0.000 -0.000 5.164) 5.164 18.752 ( -0.000 0.000 -0.321) 0.321 21.681 ( 0.000 -0.000 0.984) 0.984 21.681 ( 0.000 -0.000 0.984) 0.984 23.633 ( -0.000 0.000 -6.638) 6.638 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -7.893 7.893 14.472) 18.277 0.735 ( -11.975 11.975 15.043) 22.652 1.292 ( -5.323 5.323 33.023) 33.870 1.756 ( -4.061 4.061 0.884) 5.811 1.902 ( -1.166 1.166 9.344) 9.488 1.904 ( -1.282 1.282 9.586) 9.756 3.406 ( -0.124 0.124 -6.576) 6.579 3.429 ( -0.120 0.120 -4.463) 4.466 3.486 ( -3.563 3.563 -4.589) 6.816 3.663 ( 0.611 -0.611 3.144) 3.261 3.672 ( -0.022 0.022 2.996) 2.996 5.234 ( 6.129 -6.129 -5.003) 10.007 7.452 ( 0.286 -0.286 0.609) 0.731 7.463 ( -0.477 0.477 0.713) 0.982 7.473 ( -0.485 0.485 1.164) 1.352 11.410 ( 0.291 -0.291 -1.219) 1.287 11.426 ( -0.019 0.019 -0.545) 0.546 11.485 ( -2.119 2.119 1.167) 3.215 13.506 ( 1.464 -1.464 0.819) 2.226 13.517 ( 0.746 -0.746 0.672) 1.251 13.926 ( -0.087 0.087 0.139) 0.186 14.206 ( -1.215 1.215 -0.371) 1.757 14.312 ( 1.091 -1.091 6.986) 7.155 18.745 ( 0.155 -0.155 -0.424) 0.477 21.674 ( 1.441 -1.441 1.486) 2.522 21.686 ( 0.709 -0.709 1.332) 1.668 23.569 ( -1.751 1.751 -9.186) 9.514 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -9.521 9.521 11.209) 17.520 1.167 ( -10.628 10.628 15.494) 21.587 1.792 ( -9.210 9.210 25.569) 28.695 1.884 ( -5.812 5.812 1.227) 8.310 2.032 ( -1.171 1.171 9.413) 9.557 2.041 ( -1.300 1.300 9.026) 9.211 3.335 ( -0.850 0.850 -7.938) 8.028 3.382 ( -0.264 0.264 -4.733) 4.747 3.518 ( -3.039 3.039 -3.096) 5.296 3.683 ( 0.206 -0.206 1.998) 2.019 3.705 ( -0.046 0.046 2.754) 2.755 4.984 ( 9.994 -9.994 -6.934) 15.743 7.452 ( 0.321 -0.321 0.643) 0.787 7.486 ( -0.713 0.713 0.870) 1.332 7.498 ( -0.523 0.523 1.268) 1.468 11.387 ( 0.422 -0.422 -1.382) 1.506 11.411 ( 1.021 -1.021 0.111) 1.448 11.564 ( -3.887 3.887 0.273) 5.504 13.486 ( 1.325 -1.325 1.425) 2.353 13.506 ( 1.066 -1.066 0.946) 1.781 13.929 ( -0.198 0.198 -0.171) 0.327 14.237 ( -1.880 1.880 -0.520) 2.709 14.361 ( 1.773 -1.773 7.370) 7.785 18.736 ( 0.250 -0.250 -0.446) 0.570 21.660 ( 1.540 -1.540 2.165) 3.071 21.679 ( 1.293 -1.293 1.414) 2.311 23.500 ( -1.897 1.897 -10.302) 10.645 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -9.222 9.222 8.521) 15.579 1.536 ( -6.268 6.268 15.938) 18.237 2.021 ( -4.750 4.750 1.246) 6.833 2.066 ( -0.781 0.781 3.285) 3.466 2.148 ( -0.141 0.141 6.767) 6.769 2.344 ( -10.741 10.741 21.349) 26.201 3.273 ( -1.967 1.967 -8.311) 8.764 3.337 ( -0.519 0.519 -4.728) 4.785 3.555 ( -2.280 2.280 -0.534) 3.268 3.693 ( -0.320 0.320 -0.576) 0.732 3.735 ( -0.035 0.035 2.480) 2.480 4.644 ( 12.759 -12.759 -7.575) 19.570 7.452 ( 0.341 -0.341 0.659) 0.817 7.511 ( -0.646 0.646 0.909) 1.289 7.522 ( -0.361 0.361 1.003) 1.125 11.363 ( 0.327 -0.327 -1.241) 1.324 11.388 ( 1.207 -1.207 0.389) 1.751 11.652 ( -4.026 4.026 -0.840) 5.755 13.480 ( 1.041 -1.041 2.320) 2.747 13.492 ( 1.071 -1.071 0.944) 1.784 13.931 ( -0.343 0.343 -0.639) 0.802 14.275 ( -1.947 1.947 -0.498) 2.799 14.394 ( 2.400 -2.400 6.718) 7.527 18.725 ( 0.246 -0.246 -0.372) 0.509 21.656 ( 1.646 -1.646 3.453) 4.164 21.661 ( 1.555 -1.555 1.209) 2.510 23.430 ( -2.419 2.419 -10.559) 11.100 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -6.989 6.989 6.225) 11.681 1.777 ( -0.085 0.085 12.192) 12.192 2.076 ( 0.203 -0.203 0.135) 0.317 2.104 ( -1.059 1.059 1.050) 1.828 2.197 ( 0.669 -0.669 3.383) 3.513 2.776 ( -8.479 8.479 12.809) 17.546 3.247 ( -3.536 3.536 -6.926) 8.543 3.303 ( -1.107 1.107 -4.424) 4.693 3.619 ( -3.426 3.426 0.609) 4.884 3.680 ( -0.425 0.425 -2.908) 2.969 3.760 ( 0.215 -0.215 2.261) 2.281 4.275 ( 13.135 -13.135 -4.086) 19.020 7.452 ( 0.345 -0.345 0.661) 0.822 7.532 ( -0.306 0.306 0.828) 0.935 7.535 ( -0.076 0.076 0.453) 0.465 11.347 ( 0.034 -0.034 -0.819) 0.820 11.369 ( 0.964 -0.964 0.721) 1.542 11.715 ( -3.136 3.136 -2.415) 5.050 13.478 ( 0.923 -0.923 0.543) 1.414 13.489 ( 1.049 -1.049 3.235) 3.559 13.931 ( -0.501 0.501 -1.069) 1.282 14.310 ( -1.520 1.520 -0.236) 2.163 14.402 ( 2.846 -2.846 5.360) 6.703 18.718 ( 0.132 -0.132 -0.210) 0.282 21.639 ( 1.395 -1.395 0.791) 2.126 21.664 ( 1.944 -1.944 5.076) 5.773 23.379 ( -3.512 3.512 -10.084) 11.241 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( -0.971 0.971 3.753) 3.996 1.762 ( 6.466 -6.466 -0.577) 9.163 2.095 ( 1.821 -1.821 0.776) 2.690 2.112 ( -0.254 0.254 4.762) 4.776 2.201 ( 0.843 -0.843 0.089) 1.196 2.912 ( 2.853 -2.853 -1.560) 4.325 3.262 ( -2.896 2.896 -5.516) 6.870 3.291 ( -1.937 1.937 -3.710) 4.612 3.608 ( -1.664 1.664 -8.983) 9.286 3.742 ( -0.657 0.657 3.538) 3.658 3.773 ( 0.780 -0.780 1.994) 2.279 4.091 ( 1.318 -1.318 8.630) 8.829 7.451 ( 0.331 -0.331 0.651) 0.802 7.535 ( 0.235 -0.235 -0.201) 0.388 7.542 ( 0.203 -0.203 0.646) 0.707 11.344 ( -0.346 0.346 -0.275) 0.561 11.363 ( 0.531 -0.531 1.237) 1.447 11.733 ( -1.648 1.648 -4.110) 4.725 13.463 ( 0.640 -0.640 -0.059) 0.907 13.503 ( 1.308 -1.308 3.822) 4.246 13.930 ( -0.602 0.602 -1.266) 1.525 14.335 ( -0.713 0.713 0.132) 1.017 14.387 ( 2.978 -2.978 3.632) 5.561 18.715 ( -0.055 0.055 -0.014) 0.079 21.619 ( 0.858 -0.858 0.296) 1.249 21.680 ( 2.321 -2.321 6.378) 7.173 23.366 ( -4.811 4.811 -8.879) 11.187 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 8.771 -8.771 -7.455) 14.472 1.694 ( 8.180 -8.180 0.750) 11.592 2.075 ( 0.831 -0.831 0.105) 1.180 2.137 ( 2.706 -2.706 3.440) 5.146 2.156 ( 2.250 -2.250 -1.544) 3.537 2.637 ( 13.920 -13.920 -10.340) 22.237 3.261 ( -3.608 3.608 -6.092) 7.946 3.308 ( -2.734 2.734 -2.484) 4.596 3.575 ( -0.589 0.589 -1.687) 1.882 3.721 ( 2.137 -2.137 -0.001) 3.022 3.768 ( 1.518 -1.518 1.517) 2.629 4.363 ( -10.350 10.350 12.574) 19.296 7.451 ( 0.310 -0.310 0.625) 0.763 7.521 ( 0.487 -0.487 -0.748) 1.017 7.537 ( 0.729 -0.729 0.396) 1.105 11.356 ( -0.681 0.681 0.180) 0.980 11.373 ( 0.151 -0.151 1.912) 1.923 11.698 ( -0.092 0.092 -5.414) 5.416 13.450 ( 0.176 -0.176 -0.510) 0.568 13.514 ( 1.515 -1.515 3.892) 4.443 13.929 ( -0.555 0.555 -1.153) 1.394 14.343 ( 0.306 -0.306 0.387) 0.580 14.353 ( 2.803 -2.803 1.931) 4.410 18.720 ( -0.244 0.244 0.141) 0.373 21.609 ( 0.129 -0.129 -0.128) 0.222 21.700 ( 2.566 -2.566 6.693) 7.613 23.396 ( -5.779 5.779 -7.057) 10.797 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 10.162 -10.162 -10.401) 17.740 1.449 ( 12.943 -12.943 -0.913) 18.327 2.016 ( 3.446 -3.446 -2.533) 5.492 2.051 ( 7.858 -7.858 -2.494) 11.389 2.083 ( 3.177 -3.177 -0.624) 4.537 2.158 ( 15.996 -15.996 -7.854) 23.946 3.291 ( -4.451 4.451 -4.932) 7.996 3.355 ( -3.159 3.159 -1.053) 4.590 3.578 ( 0.848 -0.848 2.168) 2.477 3.677 ( 0.720 -0.720 -2.087) 2.322 3.739 ( 2.148 -2.148 0.822) 3.147 4.735 ( -10.857 10.857 9.783) 18.206 7.451 ( 0.290 -0.290 0.582) 0.712 7.498 ( 0.617 -0.617 -1.018) 1.340 7.519 ( 1.104 -1.104 0.146) 1.568 11.377 ( -0.865 0.865 0.389) 1.284 11.397 ( 0.030 -0.030 2.608) 2.608 11.623 ( 1.010 -1.010 -5.894) 6.065 13.447 ( -0.434 0.434 -0.588) 0.850 13.522 ( 1.398 -1.398 3.423) 3.953 13.929 ( -0.351 0.351 -0.809) 0.949 14.308 ( 2.434 -2.434 0.626) 3.499 14.329 ( 1.292 -1.292 0.405) 1.872 18.729 ( -0.365 0.365 0.196) 0.551 21.611 ( -0.544 0.544 -0.354) 0.847 21.713 ( 2.492 -2.492 5.674) 6.680 23.462 ( -5.961 5.961 -4.879) 9.740 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 11.344 -11.344 -9.933) 18.869 1.115 ( 15.411 -15.411 -1.340) 21.836 1.580 ( 20.861 -20.861 -6.741) 30.262 1.893 ( 4.401 -4.401 -2.583) 6.738 1.945 ( 6.213 -6.213 -1.314) 8.885 1.985 ( 5.152 -5.152 -0.294) 7.292 3.344 ( -4.332 4.332 -3.326) 6.971 3.420 ( -2.978 2.978 -0.018) 4.211 3.578 ( 1.755 -1.755 2.819) 3.757 3.645 ( -0.215 0.215 -2.396) 2.415 3.693 ( 2.406 -2.406 0.120) 3.405 5.046 ( -8.966 8.966 5.566) 13.848 7.451 ( 0.269 -0.269 0.507) 0.634 7.473 ( 0.587 -0.587 -0.900) 1.225 7.494 ( 1.199 -1.199 -0.014) 1.695 11.401 ( -0.850 0.850 0.305) 1.240 11.427 ( 0.245 -0.245 3.124) 3.143 11.531 ( 1.334 -1.334 -5.252) 5.580 13.458 ( -1.004 1.004 -0.338) 1.459 13.528 ( 0.968 -0.968 2.290) 2.668 13.927 ( -0.094 0.094 -0.379) 0.402 14.261 ( 1.934 -1.934 -0.043) 2.735 14.296 ( 1.956 -1.956 0.226) 2.775 18.739 ( -0.384 0.384 0.138) 0.560 21.624 ( -0.947 0.947 -0.310) 1.375 21.713 ( 2.026 -2.026 3.345) 4.405 23.546 ( -5.167 5.167 -2.549) 7.739 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 12.159 -12.159 0.000) 17.196 0.745 ( 16.577 -16.577 0.000) 23.444 1.051 ( 22.696 -22.696 0.000) 32.097 1.783 ( 3.721 -3.721 0.000) 5.262 1.807 ( 4.896 -4.896 0.000) 6.923 1.856 ( 5.838 -5.838 0.000) 8.256 3.414 ( -3.755 3.755 0.000) 5.311 3.481 ( -2.252 2.252 0.000) 3.185 3.559 ( 1.310 -1.310 0.000) 1.853 3.632 ( 0.350 -0.350 0.000) 0.496 3.641 ( 2.102 -2.102 0.000) 2.973 5.249 ( -6.268 6.268 0.000) 8.865 7.450 ( 0.208 -0.208 0.000) 0.295 7.455 ( 0.435 -0.435 0.000) 0.615 7.468 ( 0.979 -0.979 0.000) 1.384 11.420 ( -0.654 0.654 0.000) 0.925 11.448 ( 0.531 -0.531 0.000) 0.751 11.461 ( 1.010 -1.010 0.000) 1.428 13.482 ( -1.222 1.222 0.000) 1.729 13.526 ( 0.506 -0.506 0.000) 0.715 13.925 ( 0.087 -0.087 0.000) 0.124 14.224 ( 1.261 -1.261 0.000) 1.783 14.251 ( 2.010 -2.010 0.000) 2.843 18.748 ( -0.308 0.308 0.000) 0.436 21.645 ( -0.970 0.970 0.000) 1.372 21.695 ( 1.250 -1.250 0.000) 1.767 23.631 ( -3.541 3.541 0.000) 5.008 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 0.000 -0.000 18.664) 18.664 0.777 ( 0.000 -0.000 18.664) 18.664 1.622 ( 0.000 -0.000 33.415) 33.415 1.718 ( 0.000 -0.000 0.955) 0.955 2.007 ( 0.000 -0.000 10.880) 10.880 2.007 ( 0.000 -0.000 10.880) 10.880 3.325 ( -0.000 0.000 -8.604) 8.604 3.369 ( -0.000 0.000 -5.600) 5.600 3.369 ( -0.000 0.000 -5.600) 5.600 3.708 ( 0.000 -0.000 3.242) 3.242 3.708 ( 0.000 -0.000 3.242) 3.242 5.247 ( -0.000 0.000 -6.313) 6.313 7.467 ( 0.000 -0.000 0.979) 0.979 7.467 ( 0.000 -0.000 0.979) 0.979 7.479 ( 0.000 -0.000 1.354) 1.354 11.397 ( -0.000 0.000 -1.623) 1.623 11.397 ( -0.000 0.000 -1.623) 1.623 11.495 ( 0.000 -0.000 2.399) 2.399 13.534 ( 0.000 -0.000 0.801) 0.801 13.534 ( 0.000 -0.000 0.801) 0.801 13.928 ( 0.000 -0.000 0.209) 0.209 14.188 ( -0.000 0.000 -0.387) 0.387 14.424 ( 0.000 -0.000 9.667) 9.667 18.742 ( -0.000 0.000 -0.495) 0.495 21.712 ( 0.000 -0.000 1.715) 1.715 21.712 ( 0.000 -0.000 1.715) 1.715 23.421 ( -0.000 0.000 -12.003) 12.003 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -3.411 3.411 17.164) 17.829 1.104 ( -9.332 9.332 17.553) 21.960 1.780 ( -4.279 4.279 1.261) 6.181 1.996 ( -1.170 1.170 28.035) 28.083 2.132 ( -0.358 0.358 10.015) 10.028 2.134 ( -0.722 0.722 11.754) 11.799 3.224 ( -0.309 0.309 -9.469) 9.479 3.308 ( -0.509 0.509 -6.296) 6.337 3.354 ( -4.228 4.228 -6.901) 9.131 3.734 ( 0.835 -0.835 3.135) 3.350 3.742 ( 0.186 -0.186 3.122) 3.133 5.098 ( 6.170 -6.170 -7.188) 11.305 7.472 ( 0.478 -0.478 1.143) 1.328 7.484 ( -0.433 0.433 1.172) 1.323 7.502 ( -0.463 0.463 1.394) 1.540 11.376 ( 0.171 -0.171 -1.817) 1.833 11.397 ( -1.338 1.338 -1.864) 2.656 11.524 ( -0.458 0.458 2.222) 2.315 13.534 ( 0.897 -0.897 1.531) 1.988 13.536 ( 0.657 -0.657 0.984) 1.353 13.928 ( 0.160 -0.160 -0.063) 0.235 14.196 ( -1.135 1.135 -0.454) 1.668 14.514 ( 2.233 -2.233 10.839) 11.290 18.735 ( 0.132 -0.132 -0.493) 0.528 21.722 ( 0.920 -0.920 2.667) 2.967 21.723 ( 0.861 -0.861 1.824) 2.194 23.304 ( -2.286 2.286 -13.993) 14.362 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -4.959 4.959 13.828) 15.505 1.526 ( -10.336 10.336 16.488) 22.035 1.917 ( -5.813 5.813 1.768) 8.409 2.154 ( 2.737 -2.737 8.061) 8.942 2.233 ( 0.320 -0.320 7.497) 7.511 2.422 ( -5.002 5.002 22.610) 23.691 3.134 ( -1.348 1.348 -9.484) 9.673 3.252 ( -1.014 1.014 -6.579) 6.733 3.387 ( -5.814 5.814 -7.701) 11.266 3.740 ( 1.597 -1.597 2.710) 3.527 3.770 ( 0.256 -0.256 2.907) 2.929 4.830 ( 10.189 -10.189 -6.904) 15.978 7.473 ( 0.570 -0.570 1.184) 1.432 7.510 ( -0.595 0.595 1.260) 1.515 7.526 ( -0.330 0.330 1.121) 1.214 11.352 ( 0.134 -0.134 -1.686) 1.697 11.401 ( -0.440 0.440 -1.100) 1.264 11.568 ( -1.994 1.994 0.398) 2.848 13.528 ( 1.072 -1.072 0.999) 1.816 13.538 ( 0.858 -0.858 2.929) 3.170 13.919 ( 0.160 -0.160 -0.759) 0.792 14.225 ( -1.849 1.849 -0.442) 2.652 14.565 ( 3.911 -3.911 10.408) 11.786 18.726 ( 0.191 -0.191 -0.414) 0.494 21.714 ( 1.603 -1.603 1.625) 2.789 21.742 ( 1.028 -1.028 4.997) 5.204 23.204 ( -3.573 3.573 -15.490) 16.294 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -5.453 5.453 10.486) 13.016 1.898 ( -5.681 5.681 16.264) 18.140 2.054 ( -4.202 4.202 1.788) 6.205 2.123 ( 4.595 -4.595 1.720) 6.722 2.276 ( 1.796 -1.796 4.154) 4.869 2.768 ( -6.017 6.017 14.697) 16.983 3.083 ( -3.167 3.167 -7.777) 8.974 3.209 ( -1.589 1.589 -6.271) 6.662 3.432 ( -5.894 5.894 -8.490) 11.898 3.728 ( 1.808 -1.808 2.695) 3.715 3.795 ( 0.292 -0.292 2.632) 2.664 4.514 ( 11.677 -11.677 -4.357) 17.079 7.473 ( 0.605 -0.605 1.161) 1.442 7.536 ( -0.437 0.437 1.215) 1.363 7.540 ( -0.027 0.027 0.557) 0.558 11.335 ( -0.107 0.107 -1.248) 1.257 11.395 ( 0.376 -0.376 0.119) 0.545 11.613 ( -2.709 2.709 -2.110) 4.374 13.511 ( 1.295 -1.295 0.686) 1.955 13.560 ( 0.912 -0.912 4.417) 4.602 13.905 ( -0.167 0.167 -1.697) 1.713 14.266 ( -2.049 2.049 -0.245) 2.908 14.572 ( 4.960 -4.960 8.657) 11.142 18.718 ( 0.145 -0.145 -0.267) 0.337 21.689 ( 1.973 -1.973 1.189) 3.033 21.787 ( 1.654 -1.654 8.162) 8.491 23.123 ( -5.219 5.219 -16.261) 17.858 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( -3.780 3.780 7.530) 9.235 1.950 ( 9.190 -9.190 1.127) 13.045 2.127 ( -0.581 0.581 1.104) 1.376 2.169 ( -2.239 2.239 10.446) 10.915 2.249 ( 2.862 -2.862 1.011) 4.173 2.928 ( -0.532 0.532 -0.571) 0.945 3.120 ( -4.361 4.361 -4.501) 7.635 3.188 ( -2.403 2.403 -5.232) 6.239 3.448 ( -3.891 3.891 -7.048) 8.942 3.754 ( -1.304 1.304 3.729) 4.160 3.814 ( 0.546 -0.546 2.221) 2.352 4.263 ( 7.695 -7.695 1.722) 11.017 7.472 ( 0.600 -0.600 1.090) 1.381 7.539 ( 0.301 -0.301 -0.107) 0.439 7.554 ( -0.021 0.021 1.017) 1.018 11.330 ( -0.452 0.452 -0.671) 0.927 11.393 ( 0.481 -0.481 1.376) 1.535 11.634 ( -2.244 2.244 -4.316) 5.357 13.486 ( 1.298 -1.298 0.185) 1.845 13.590 ( 1.480 -1.480 5.286) 5.685 13.892 ( -0.794 0.794 -2.407) 2.657 14.308 ( -1.711 1.711 0.040) 2.420 14.539 ( 5.352 -5.352 6.163) 9.761 18.714 ( 0.005 -0.005 -0.094) 0.094 21.656 ( 1.841 -1.841 0.662) 2.687 21.841 ( 3.056 -3.056 10.483) 11.339 23.084 ( -7.431 7.431 -15.487) 18.715 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 11.042 -11.042 -3.131) 15.927 1.848 ( 2.779 -2.779 4.036) 5.633 2.112 ( 1.657 -1.657 0.699) 2.445 2.190 ( 2.386 -2.386 -0.960) 3.509 2.269 ( 2.941 -2.941 8.307) 9.290 2.796 ( 8.638 -8.638 -7.607) 14.391 3.112 ( -2.967 2.967 -6.653) 7.866 3.203 ( -3.338 3.338 -3.441) 5.842 3.487 ( -3.615 3.615 -1.975) 5.480 3.795 ( 1.764 -1.764 1.354) 2.839 3.817 ( 1.144 -1.144 1.582) 2.263 4.290 ( -5.493 5.493 7.341) 10.688 7.470 ( 0.560 -0.560 0.971) 1.253 7.525 ( 0.555 -0.555 -0.630) 1.007 7.558 ( 0.519 -0.519 0.679) 1.000 11.339 ( -0.771 0.771 -0.178) 1.105 11.407 ( 0.300 -0.300 2.787) 2.819 11.615 ( -1.179 1.179 -5.804) 6.039 13.460 ( 0.994 -0.994 -0.193) 1.419 13.606 ( 2.147 -2.147 4.667) 5.568 13.890 ( -1.316 1.316 -2.170) 2.859 14.339 ( -0.891 0.891 0.220) 1.278 14.475 ( 5.071 -5.071 3.569) 8.010 18.716 ( -0.174 0.174 0.037) 0.249 21.625 ( 1.252 -1.252 0.210) 1.782 21.873 ( 4.376 -4.376 9.681) 11.490 23.116 ( -9.173 9.173 -11.884) 17.593 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 12.386 -12.386 -3.695) 17.902 1.714 ( 10.410 -10.410 0.670) 14.737 2.084 ( 3.197 -3.197 0.603) 4.561 2.124 ( 1.522 -1.522 -1.179) 2.454 2.229 ( 6.733 -6.733 4.355) 10.471 2.429 ( 15.133 -15.133 -7.234) 22.591 3.143 ( -4.387 4.387 -3.252) 7.004 3.259 ( -3.941 3.941 -1.390) 5.744 3.544 ( -2.826 2.826 -0.827) 4.081 3.736 ( 3.664 -3.664 0.620) 5.219 3.796 ( 1.905 -1.905 0.759) 2.798 4.569 ( -11.196 11.196 5.031) 16.613 7.468 ( 0.496 -0.496 0.746) 1.024 7.502 ( 0.687 -0.687 -0.766) 1.237 7.546 ( 1.001 -1.001 0.284) 1.444 11.359 ( -0.964 0.964 0.062) 1.365 11.441 ( 0.272 -0.272 4.216) 4.234 11.561 ( -0.126 0.126 -6.200) 6.202 13.441 ( 0.380 -0.380 -0.246) 0.591 13.597 ( 2.152 -2.152 2.575) 3.986 13.901 ( -1.200 1.200 -1.031) 1.985 14.350 ( 0.209 -0.209 0.193) 0.353 14.397 ( 4.267 -4.267 1.393) 6.193 18.722 ( -0.324 0.324 0.071) 0.464 21.607 ( 0.409 -0.409 -0.035) 0.580 21.858 ( 4.502 -4.502 5.396) 8.346 23.225 ( -9.204 9.204 -5.847) 14.269 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 12.921 -12.921 0.000) 18.274 1.440 ( 13.838 -13.838 0.000) 19.569 1.986 ( 4.827 -4.827 0.000) 6.826 1.993 ( 18.927 -18.927 0.000) 26.767 2.077 ( 2.996 -2.996 0.000) 4.237 2.096 ( 7.416 -7.416 0.000) 10.487 3.225 ( -4.505 4.505 0.000) 6.371 3.340 ( -3.836 3.836 0.000) 5.425 3.595 ( -2.013 2.013 0.000) 2.847 3.660 ( 3.232 -3.232 0.000) 4.571 3.751 ( 2.464 -2.464 0.000) 3.485 4.852 ( -11.009 11.009 0.000) 15.568 7.463 ( 0.401 -0.401 0.000) 0.567 7.481 ( 0.691 -0.691 0.000) 0.978 7.522 ( 1.255 -1.255 0.000) 1.775 11.381 ( -0.987 0.987 0.000) 1.396 11.475 ( 0.630 -0.630 0.000) 0.892 11.501 ( 0.429 -0.429 0.000) 0.606 13.440 ( -0.385 0.385 0.000) 0.544 13.570 ( 1.558 -1.558 0.000) 2.203 13.916 ( -0.634 0.634 0.000) 0.897 14.320 ( 3.176 -3.176 0.000) 4.492 14.334 ( 1.274 -1.274 0.000) 1.801 18.731 ( -0.398 0.398 0.000) 0.563 21.607 ( -0.407 0.407 0.000) 0.576 21.797 ( 3.474 -3.474 0.000) 4.913 23.384 ( -7.580 7.580 0.000) 10.719 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 0.000 -0.000 19.138) 19.138 1.202 ( 0.000 -0.000 19.138) 19.138 1.740 ( 0.000 -0.000 1.026) 1.026 2.236 ( 0.000 -0.000 8.826) 8.826 2.236 ( 0.000 -0.000 8.826) 8.826 2.315 ( 0.000 -0.000 28.233) 28.233 3.109 ( -0.000 0.000 -10.299) 10.299 3.227 ( -0.000 0.000 -6.970) 6.970 3.227 ( -0.000 0.000 -6.970) 6.970 3.778 ( 0.000 -0.000 2.866) 2.866 3.778 ( 0.000 -0.000 2.866) 2.866 5.078 ( -0.000 0.000 -8.575) 8.575 7.493 ( 0.000 -0.000 1.330) 1.330 7.493 ( 0.000 -0.000 1.330) 1.330 7.512 ( 0.000 -0.000 1.462) 1.462 11.355 ( -0.000 0.000 -2.024) 2.024 11.355 ( -0.000 0.000 -2.024) 2.024 11.553 ( 0.000 -0.000 2.664) 2.664 13.555 ( 0.000 -0.000 1.033) 1.033 13.555 ( 0.000 -0.000 1.033) 1.033 13.931 ( -0.000 0.000 -0.007) 0.007 14.179 ( -0.000 0.000 -0.421) 0.421 14.674 ( 0.000 -0.000 12.209) 12.209 18.731 ( -0.000 0.000 -0.471) 0.471 21.754 ( 0.000 -0.000 1.955) 1.955 21.754 ( 0.000 -0.000 1.955) 1.955 23.118 ( -0.000 0.000 -14.483) 14.483 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -0.310 0.310 16.899) 16.905 1.505 ( -7.488 7.488 17.987) 20.872 1.814 ( -4.907 4.907 1.902) 7.196 2.302 ( 1.851 -1.851 6.430) 6.942 2.318 ( 0.286 -0.286 5.831) 5.845 2.615 ( -0.584 0.584 22.708) 22.723 3.003 ( -0.781 0.781 -9.662) 9.725 3.156 ( -0.677 0.677 -6.914) 6.980 3.191 ( -3.667 3.667 -7.031) 8.737 3.798 ( 0.878 -0.878 2.426) 2.726 3.806 ( 0.155 -0.155 2.488) 2.497 4.919 ( 5.220 -5.220 -8.467) 11.233 7.501 ( 0.546 -0.546 1.379) 1.580 7.513 ( -0.403 0.403 1.340) 1.456 7.532 ( -0.284 0.284 1.187) 1.253 11.333 ( 0.001 -0.001 -1.885) 1.885 11.351 ( -1.462 1.462 -2.114) 2.957 11.576 ( 0.425 -0.425 2.202) 2.283 13.559 ( 0.659 -0.659 0.994) 1.363 13.570 ( -0.209 0.209 1.610) 1.637 13.923 ( 0.577 -0.577 -0.354) 0.889 14.187 ( -1.113 1.113 -0.382) 1.620 14.775 ( 3.100 -3.100 11.748) 12.540 18.725 ( 0.105 -0.105 -0.387) 0.415 21.764 ( 1.028 -1.028 1.759) 2.282 21.789 ( -0.973 0.973 3.223) 3.504 22.971 ( -1.380 1.380 -14.998) 15.124 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( -1.797 1.797 12.088) 12.352 1.892 ( -9.080 9.080 15.700) 20.283 1.972 ( -5.548 5.548 3.667) 8.660 2.289 ( 4.778 -4.778 4.332) 8.027 2.347 ( 1.100 -1.100 1.992) 2.528 2.822 ( -1.316 1.316 8.896) 9.088 2.942 ( -2.301 2.301 -6.245) 7.042 3.105 ( -1.289 1.289 -6.059) 6.328 3.230 ( -5.001 5.001 -3.622) 7.946 3.793 ( 1.601 -1.601 1.921) 2.969 3.827 ( 0.176 -0.176 2.076) 2.091 4.679 ( 8.234 -8.234 -6.362) 13.269 7.502 ( 0.682 -0.682 1.321) 1.635 7.539 ( -0.542 0.542 1.204) 1.427 7.546 ( -0.013 0.013 0.610) 0.610 11.316 ( -0.185 0.185 -1.415) 1.439 11.366 ( -1.770 1.770 -1.764) 3.062 11.583 ( 0.424 -0.424 0.846) 1.037 13.548 ( 1.215 -1.215 0.727) 1.865 13.606 ( -0.736 0.736 2.904) 3.084 13.897 ( 0.965 -0.965 -1.191) 1.811 14.218 ( -1.910 1.910 -0.241) 2.712 14.797 ( 5.489 -5.489 9.572) 12.324 18.718 ( 0.133 -0.133 -0.259) 0.320 21.748 ( 1.890 -1.890 1.303) 2.973 21.880 ( -1.863 1.863 7.260) 7.724 22.838 ( -2.546 2.546 -16.439) 16.829 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( -3.276 3.276 7.815) 9.085 2.111 ( -2.693 2.693 3.681) 5.297 2.125 ( 3.920 -3.920 0.343) 5.554 2.277 ( -0.556 0.556 15.807) 15.826 2.314 ( 2.199 -2.199 -1.121) 3.305 2.864 ( -2.424 2.424 -5.420) 6.413 2.971 ( -4.010 4.010 -4.976) 7.545 3.081 ( -1.978 1.978 -4.535) 5.328 3.319 ( -3.706 3.706 1.119) 5.359 3.781 ( 0.860 -0.860 1.764) 2.143 3.844 ( 0.217 -0.217 1.564) 1.593 4.440 ( 8.030 -8.030 -2.309) 11.588 7.500 ( 0.724 -0.724 1.158) 1.546 7.545 ( 0.330 -0.330 -0.046) 0.468 7.561 ( -0.350 0.350 0.914) 1.039 11.311 ( -0.479 0.479 -0.792) 1.042 11.390 ( -1.529 1.529 -0.503) 2.220 11.575 ( 0.211 -0.211 -1.115) 1.154 13.522 ( 1.562 -1.562 0.319) 2.231 13.663 ( -0.468 0.468 4.443) 4.492 13.856 ( 0.635 -0.635 -2.624) 2.774 14.263 ( -2.188 2.188 -0.043) 3.094 14.748 ( 6.700 -6.700 6.255) 11.353 18.714 ( 0.063 -0.063 -0.117) 0.147 21.711 ( 2.294 -2.294 0.743) 3.329 22.018 ( 0.185 -0.185 12.422) 12.425 22.732 ( -5.868 5.868 -17.976) 19.799 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( -2.152 2.152 4.011) 5.035 1.931 ( 10.443 -10.443 -1.058) 14.806 2.157 ( 1.475 -1.475 1.486) 2.561 2.239 ( 2.500 -2.500 -1.503) 3.842 2.438 ( 2.202 -2.202 10.939) 11.374 2.827 ( 0.747 -0.747 -6.834) 6.916 2.979 ( -2.980 2.980 -5.200) 6.693 3.097 ( -2.972 2.972 -2.362) 4.821 3.404 ( -2.914 2.914 0.694) 4.179 3.807 ( -1.223 1.223 1.049) 2.023 3.850 ( 0.538 -0.538 0.859) 1.148 4.306 ( 2.526 -2.526 1.365) 3.825 7.495 ( 0.696 -0.696 0.820) 1.281 7.532 ( 0.590 -0.590 -0.424) 0.936 7.572 ( 0.097 -0.097 0.478) 0.497 11.319 ( -0.758 0.758 -0.261) 1.103 11.427 ( -1.379 1.379 1.378) 2.388 11.548 ( 0.292 -0.292 -2.749) 2.780 13.488 ( 1.555 -1.555 0.018) 2.199 13.705 ( 1.914 -1.914 4.545) 5.290 13.825 ( -1.529 1.529 -3.305) 3.950 14.310 ( -1.843 1.843 0.064) 2.607 14.646 ( 6.708 -6.708 2.767) 9.882 18.713 ( -0.072 0.072 -0.016) 0.104 21.667 ( 2.107 -2.107 0.260) 2.991 22.094 ( 5.224 -5.224 9.959) 12.399 22.746 ( -11.285 11.285 -12.106) 20.031 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 12.355 -12.355 0.000) 17.473 1.901 ( 4.923 -4.923 0.000) 6.962 2.122 ( 0.685 -0.685 0.000) 0.968 2.173 ( 3.160 -3.160 0.000) 4.469 2.406 ( 5.699 -5.699 0.000) 8.059 2.664 ( 9.443 -9.443 0.000) 13.355 3.030 ( -3.954 3.954 0.000) 5.592 3.161 ( -3.838 3.838 0.000) 5.428 3.472 ( -3.044 3.044 0.000) 4.304 3.809 ( 1.989 -1.989 0.000) 2.813 3.836 ( 1.196 -1.196 0.000) 1.692 4.376 ( -7.313 7.313 0.000) 10.342 7.486 ( 0.609 -0.609 0.000) 0.861 7.513 ( 0.714 -0.714 0.000) 1.010 7.567 ( 0.619 -0.619 0.000) 0.875 11.337 ( -0.932 0.932 0.000) 1.318 11.478 ( -1.492 1.492 0.000) 2.109 11.507 ( 0.889 -0.889 0.000) 1.257 13.457 ( 1.129 -1.129 0.000) 1.596 13.670 ( 2.862 -2.862 0.000) 4.048 13.855 ( -2.146 2.146 0.000) 3.035 14.342 ( -0.956 0.956 0.000) 1.353 14.519 ( 5.763 -5.763 0.000) 8.151 18.716 ( -0.218 0.218 0.000) 0.308 21.628 ( 1.398 -1.398 0.000) 1.978 22.013 ( 6.085 -6.085 0.000) 8.606 22.949 ( -11.733 11.733 0.000) 16.593 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 0.000 -0.000 18.135) 18.135 1.622 ( 0.000 -0.000 18.135) 18.135 1.761 ( 0.000 -0.000 0.774) 0.774 2.366 ( 0.000 -0.000 1.875) 1.875 2.366 ( 0.000 -0.000 1.875) 1.875 2.867 ( 0.000 -0.000 20.596) 20.596 2.889 ( -0.000 0.000 -8.676) 8.676 3.075 ( -0.000 0.000 -5.929) 5.929 3.075 ( -0.000 0.000 -5.929) 5.929 3.832 ( 0.000 -0.000 1.908) 1.908 3.832 ( 0.000 -0.000 1.908) 1.908 4.878 ( -0.000 0.000 -8.839) 8.839 7.523 ( 0.000 -0.000 1.218) 1.218 7.523 ( 0.000 -0.000 1.218) 1.218 7.541 ( 0.000 -0.000 1.108) 1.108 11.312 ( -0.000 0.000 -1.722) 1.722 11.312 ( -0.000 0.000 -1.722) 1.722 11.607 ( 0.000 -0.000 2.072) 2.072 13.578 ( 0.000 -0.000 0.892) 0.892 13.578 ( 0.000 -0.000 0.892) 0.892 13.928 ( -0.000 0.000 -0.179) 0.179 14.170 ( -0.000 0.000 -0.322) 0.322 14.940 ( 0.000 -0.000 10.751) 10.751 18.722 ( -0.000 0.000 -0.308) 0.308 21.795 ( 0.000 -0.000 1.557) 1.557 21.795 ( 0.000 -0.000 1.557) 1.557 22.808 ( -0.000 0.000 -12.303) 12.303 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 1.758 -1.758 7.411) 7.817 1.893 ( -6.155 6.155 16.279) 18.460 1.911 ( -5.323 5.323 9.242) 11.920 2.358 ( 0.162 -0.162 -2.878) 2.887 2.360 ( 0.120 -0.120 -1.799) 1.807 2.812 ( -0.581 0.581 -6.582) 6.634 2.937 ( 3.691 -3.691 1.675) 5.483 3.026 ( -0.569 0.569 -4.072) 4.151 3.151 ( -4.141 4.141 7.503) 9.518 3.840 ( 0.905 -0.905 1.283) 1.812 3.849 ( 0.068 -0.068 1.341) 1.344 4.740 ( 3.994 -3.994 -6.851) 8.879 7.529 ( 0.468 -0.468 1.038) 1.231 7.540 ( -0.396 0.396 0.928) 1.084 7.552 ( -0.005 0.005 0.604) 0.604 11.297 ( -0.153 0.153 -1.217) 1.236 11.310 ( -1.275 1.275 -1.392) 2.277 11.617 ( 0.908 -0.908 1.344) 1.858 13.578 ( 0.734 -0.734 0.625) 1.212 13.601 ( -1.228 1.228 1.061) 2.036 13.914 ( 1.049 -1.049 -0.362) 1.527 14.180 ( -1.148 1.148 -0.209) 1.637 15.004 ( 3.669 -3.669 7.921) 9.469 18.718 ( 0.082 -0.082 -0.197) 0.229 21.797 ( 1.157 -1.157 1.084) 1.963 21.860 ( -4.130 4.130 2.856) 6.501 22.673 ( 1.007 -1.007 -10.622) 10.717 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -1.610 1.610 3.632) 4.287 2.111 ( -3.053 3.053 8.458) 9.496 2.173 ( -2.072 2.072 7.115) 7.694 2.303 ( 0.159 -0.159 -5.708) 5.712 2.380 ( -4.517 4.517 4.856) 8.024 2.741 ( 0.851 -0.851 -7.276) 7.374 2.877 ( 0.006 -0.006 -2.491) 2.491 3.008 ( -1.041 1.041 -2.198) 2.646 3.296 ( -2.287 2.287 4.636) 5.653 3.823 ( 1.448 -1.448 0.674) 2.156 3.859 ( 0.061 -0.061 0.738) 0.743 4.567 ( 6.102 -6.102 -2.990) 9.133 7.527 ( 0.628 -0.628 0.737) 1.154 7.552 ( 0.307 -0.307 0.023) 0.435 7.559 ( -0.538 0.538 0.508) 0.914 11.293 ( -0.398 0.398 -0.556) 0.791 11.335 ( -2.054 2.054 -0.805) 3.014 11.598 ( 1.515 -1.515 0.395) 2.179 13.559 ( 1.362 -1.362 0.261) 1.944 13.656 ( -2.445 2.445 1.358) 3.714 13.873 ( 2.086 -2.086 -0.724) 3.037 14.214 ( -1.990 1.990 -0.067) 2.815 14.956 ( 6.333 -6.333 3.956) 9.791 18.714 ( 0.094 -0.094 -0.082) 0.156 21.769 ( 2.062 -2.062 0.500) 2.958 22.052 ( -8.085 8.085 6.927) 13.369 22.515 ( 2.562 -2.562 -10.649) 11.248 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( -3.213 3.213 0.000) 4.544 2.122 ( 6.545 -6.545 0.000) 9.255 2.205 ( 0.444 -0.444 0.000) 0.628 2.248 ( 0.244 -0.244 0.000) 0.345 2.595 ( 3.925 -3.925 0.000) 5.550 2.661 ( -9.152 9.152 0.000) 12.943 2.890 ( -2.194 2.194 0.000) 3.103 3.028 ( -1.924 1.924 0.000) 2.721 3.362 ( -1.767 1.767 0.000) 2.499 3.801 ( 0.500 -0.500 0.000) 0.707 3.862 ( 0.154 -0.154 0.000) 0.218 4.413 ( 6.008 -6.008 0.000) 8.497 7.516 ( 0.704 -0.704 0.000) 0.996 7.542 ( 0.531 -0.531 0.000) 0.751 7.572 ( -0.336 0.336 0.000) 0.475 11.302 ( -0.626 0.626 0.000) 0.885 11.382 ( -2.451 2.451 0.000) 3.466 11.563 ( 1.615 -1.615 0.000) 2.283 13.526 ( 1.681 -1.681 0.000) 2.378 13.732 ( -3.126 3.126 0.000) 4.421 13.808 ( 2.990 -2.990 0.000) 4.229 14.263 ( -2.252 2.252 0.000) 3.185 14.822 ( 7.309 -7.309 0.000) 10.336 18.713 ( 0.031 -0.031 0.000) 0.043 21.720 ( 2.415 -2.415 0.000) 3.415 22.311 ( 6.664 -6.664 0.000) 9.425 22.373 ( -13.144 13.144 0.000) 18.588 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 0.000 -0.000 0.287) 0.287 1.995 ( 0.000 -0.000 14.347) 14.347 1.995 ( 0.000 -0.000 14.347) 14.347 2.296 ( -0.000 0.000 -7.689) 7.689 2.296 ( -0.000 0.000 -7.689) 7.689 2.748 ( -0.000 0.000 -3.451) 3.451 2.988 ( -0.000 0.000 -1.723) 1.723 2.988 ( -0.000 0.000 -1.723) 1.723 3.202 ( 0.000 -0.000 8.289) 8.289 3.861 ( 0.000 -0.000 0.658) 0.658 3.861 ( 0.000 -0.000 0.658) 0.658 4.718 ( -0.000 0.000 -4.398) 4.398 7.543 ( 0.000 -0.000 0.502) 0.502 7.543 ( 0.000 -0.000 0.502) 0.502 7.559 ( 0.000 -0.000 0.411) 0.411 11.284 ( -0.000 0.000 -0.681) 0.681 11.284 ( -0.000 0.000 -0.681) 0.681 11.640 ( 0.000 -0.000 0.781) 0.781 13.592 ( 0.000 -0.000 0.354) 0.354 13.592 ( 0.000 -0.000 0.354) 0.354 13.925 ( -0.000 0.000 -0.104) 0.104 14.165 ( -0.000 0.000 -0.120) 0.120 15.117 ( 0.000 -0.000 4.381) 4.381 18.717 ( -0.000 0.000 -0.102) 0.102 21.820 ( 0.000 -0.000 0.595) 0.595 21.820 ( 0.000 -0.000 0.595) 0.595 22.607 ( -0.000 0.000 -4.922) 4.922 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( -0.243 0.243 0.000) 0.343 2.135 ( -2.304 2.304 0.000) 3.259 2.194 ( -7.617 7.617 0.000) 10.771 2.225 ( -0.069 0.069 0.000) 0.098 2.229 ( -0.555 0.555 0.000) 0.785 2.731 ( 0.122 -0.122 0.000) 0.173 2.922 ( 4.026 -4.026 0.000) 5.693 2.982 ( -0.340 0.340 0.000) 0.480 3.279 ( -2.086 2.086 0.000) 2.950 3.854 ( 0.917 -0.917 0.000) 1.297 3.864 ( 0.027 -0.027 0.000) 0.037 4.654 ( 3.338 -3.338 0.000) 4.721 7.542 ( 0.344 -0.344 0.000) 0.486 7.551 ( -0.399 0.399 0.000) 0.564 7.559 ( 0.197 -0.197 0.000) 0.278 11.283 ( -0.217 0.217 0.000) 0.306 11.294 ( -1.174 1.174 0.000) 1.660 11.632 ( 1.071 -1.071 0.000) 1.515 13.585 ( 0.778 -0.778 0.000) 1.101 13.613 ( -1.664 1.664 0.000) 2.353 13.909 ( 1.280 -1.280 0.000) 1.809 14.178 ( -1.173 1.173 0.000) 1.659 15.097 ( 3.875 -3.875 0.000) 5.481 18.716 ( 0.073 -0.073 0.000) 0.103 21.809 ( 1.205 -1.205 0.000) 1.704 21.897 ( -6.455 6.455 0.000) 9.129 22.544 ( 3.034 -3.034 0.000) 4.290 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 0.000 7.295 16.593) 18.126 1.052 ( 0.000 19.329 13.779) 23.738 1.694 ( 0.000 7.234 30.054) 30.912 1.813 ( 0.000 7.755 1.222) 7.851 2.020 ( 0.000 1.211 10.884) 10.951 2.027 ( 0.000 1.651 8.923) 9.075 3.301 ( -0.000 -2.219 -6.620) 6.982 3.372 ( -0.000 0.024 -6.638) 6.638 3.492 ( 0.000 8.872 -5.432) 10.403 3.667 ( -0.000 -3.325 2.415) 4.109 3.724 ( 0.000 1.141 3.936) 4.098 5.110 ( -0.000 -10.655 -6.515) 12.489 7.461 ( 0.000 -0.183 0.835) 0.855 7.470 ( 0.000 0.310 0.901) 0.953 7.495 ( 0.000 1.085 1.318) 1.708 11.395 ( -0.000 -0.279 -1.523) 1.549 11.435 ( 0.000 2.560 -1.443) 2.938 11.495 ( 0.000 0.088 1.947) 1.949 13.486 ( -0.000 -3.227 1.218) 3.449 13.543 ( 0.000 0.806 0.998) 1.282 13.926 ( -0.000 -0.241 -0.056) 0.248 14.219 ( 0.000 2.926 -0.590) 2.985 14.386 ( 0.000 -2.666 8.610) 9.013 18.739 ( -0.000 -0.270 -0.472) 0.544 21.655 ( -0.000 -3.511 1.621) 3.867 21.735 ( 0.000 1.984 2.182) 2.949 23.455 ( -0.000 0.815 -11.443) 11.472 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -4.897 8.745 14.472) 17.604 1.424 ( -2.975 15.679 13.655) 21.003 1.938 ( -2.079 8.578 1.661) 8.981 2.058 ( -0.121 4.109 12.279) 12.948 2.148 ( 0.357 1.224 10.100) 10.180 2.186 ( -3.718 5.221 18.259) 19.351 3.214 ( -2.318 -1.678 -7.281) 7.823 3.298 ( -1.453 -0.679 -7.022) 7.203 3.537 ( 0.144 9.759 -5.497) 11.201 3.652 ( -1.484 -4.826 1.587) 5.292 3.777 ( 1.522 1.781 4.104) 4.726 4.862 ( 5.517 -13.424 -7.471) 16.324 7.465 ( 0.684 -0.117 0.907) 1.142 7.491 ( -0.896 0.331 1.016) 1.395 7.522 ( 0.107 1.116 1.234) 1.667 11.372 ( 0.267 -0.277 -1.635) 1.679 11.429 ( 2.479 1.006 -0.382) 2.702 11.545 ( -4.534 1.223 0.312) 4.706 13.471 ( -0.352 -2.778 1.800) 3.329 13.557 ( 2.199 1.427 1.545) 3.043 13.920 ( -0.444 -0.560 -0.591) 0.927 14.252 ( -0.320 3.980 -0.841) 4.081 14.441 ( 1.412 -3.610 8.943) 9.747 18.730 ( 0.108 -0.308 -0.438) 0.546 21.641 ( -0.377 -3.200 2.229) 3.918 21.771 ( 3.955 3.148 3.054) 5.906 23.338 ( -3.777 -0.940 -12.878) 13.453 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( -4.704 9.823 11.232) 15.645 1.746 ( -2.179 7.530 13.826) 15.893 2.063 ( -1.224 5.302 1.823) 5.739 2.114 ( 1.457 0.864 1.468) 2.242 2.234 ( 2.891 0.371 6.583) 7.200 2.580 ( -8.107 9.159 18.263) 21.981 3.156 ( -3.966 -0.181 -7.138) 8.168 3.238 ( -3.400 -1.147 -6.660) 7.566 3.579 ( -0.143 7.013 -3.986) 8.068 3.629 ( -2.421 -3.495 -1.374) 4.468 3.822 ( 2.915 2.422 4.371) 5.785 4.540 ( 9.173 -14.288 -6.276) 18.102 7.465 ( 0.811 -0.081 0.927) 1.234 7.516 ( -0.885 0.221 0.970) 1.332 7.542 ( 0.406 0.864 0.871) 1.292 11.349 ( 0.102 -0.179 -1.435) 1.450 11.406 ( 2.432 -0.018 0.472) 2.477 11.612 ( -5.467 1.417 -1.592) 5.868 13.471 ( -0.413 -1.993 2.145) 2.957 13.562 ( 3.630 1.652 2.253) 4.580 13.911 ( -1.102 -0.620 -1.265) 1.788 14.291 ( -0.329 3.804 -0.953) 3.936 14.473 ( 2.937 -3.517 8.256) 9.443 18.721 ( 0.123 -0.245 -0.319) 0.421 21.641 ( -0.112 -2.528 2.892) 3.842 21.786 ( 6.818 3.238 4.219) 8.647 23.238 ( -7.689 -1.586 -13.521) 15.636 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -1.661 9.054 7.749) 12.032 1.885 ( 3.597 -5.070 7.042) 9.393 2.102 ( 0.080 2.000 2.055) 2.869 2.160 ( 2.152 4.330 2.251) 5.334 2.235 ( 3.659 -2.038 2.500) 4.878 2.890 ( -4.504 4.076 6.965) 9.242 3.155 ( -6.098 2.133 -4.876) 8.094 3.202 ( -4.968 -0.949 -6.090) 7.917 3.588 ( -4.251 -6.648 0.020) 7.892 3.611 ( -0.354 7.565 -7.320) 10.533 3.868 ( 3.772 2.680 5.006) 6.817 4.250 ( 8.903 -8.903 -0.135) 12.592 7.465 ( 0.879 -0.030 0.917) 1.271 7.534 ( -0.393 0.028 0.572) 0.694 7.551 ( 0.634 0.373 0.527) 0.904 11.336 ( -0.374 -0.059 -0.957) 1.029 11.389 ( 1.821 -0.111 1.133) 2.148 11.654 ( -4.854 0.581 -3.402) 5.956 13.478 ( 0.304 -0.800 1.584) 1.801 13.564 ( 4.002 0.811 3.199) 5.187 13.904 ( -1.642 -0.280 -1.713) 2.390 14.318 ( -0.478 1.699 -0.815) 1.944 14.484 ( 4.785 -1.595 6.771) 8.443 18.715 ( 0.027 -0.093 -0.144) 0.173 21.647 ( 1.059 -1.064 2.547) 2.957 21.789 ( 7.402 1.470 5.920) 9.592 23.180 ( -10.977 -0.753 -12.983) 17.018 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 0.000 4.324 17.392) 17.921 1.386 ( 0.000 14.282 15.923) 21.390 1.846 ( 0.000 8.329 1.755) 8.512 2.189 ( 0.000 -3.111 9.184) 9.697 2.248 ( 0.000 1.086 8.742) 8.809 2.358 ( 0.000 3.132 24.292) 24.493 3.116 ( -0.000 0.423 -9.392) 9.401 3.214 ( -0.000 -0.997 -7.270) 7.338 3.343 ( 0.000 9.382 -7.577) 12.060 3.726 ( -0.000 -4.489 2.586) 5.181 3.805 ( 0.000 2.218 3.228) 3.916 4.951 ( -0.000 -10.745 -7.681) 13.208 7.486 ( 0.000 -0.414 1.325) 1.388 7.495 ( 0.000 0.147 1.245) 1.253 7.524 ( 0.000 0.933 1.267) 1.574 11.354 ( -0.000 -0.092 -1.974) 1.976 11.393 ( 0.000 2.986 -2.161) 3.686 11.543 ( 0.000 -0.878 2.194) 2.363 13.523 ( -0.000 -2.573 1.871) 3.181 13.569 ( 0.000 1.254 1.281) 1.793 13.920 ( -0.000 -0.858 -0.413) 0.953 14.206 ( 0.000 2.494 -0.518) 2.547 14.615 ( 0.000 -4.588 11.392) 12.281 18.728 ( -0.000 -0.218 -0.444) 0.495 21.709 ( -0.000 -3.356 3.063) 4.543 21.788 ( 0.000 2.995 2.492) 3.896 23.148 ( -0.000 1.574 -15.311) 15.391 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( -0.543 6.392 14.096) 15.487 1.745 ( -5.336 12.026 14.759) 19.772 1.984 ( -1.782 8.822 2.644) 9.381 2.207 ( 1.766 -5.513 4.759) 7.494 2.330 ( 2.554 1.166 5.687) 6.342 2.655 ( -3.350 3.092 18.126) 18.691 3.033 ( -1.186 1.569 -8.284) 8.515 3.135 ( -3.016 -1.621 -7.153) 7.931 3.373 ( -0.475 10.755 -7.840) 13.318 3.697 ( -1.275 -6.520 2.072) 6.959 3.860 ( 2.078 3.404 3.161) 5.089 4.706 ( 4.687 -12.985 -6.527) 15.271 7.490 ( 0.849 -0.360 1.328) 1.617 7.517 ( -0.905 0.066 1.212) 1.514 7.546 ( 0.217 0.835 0.865) 1.221 11.332 ( -0.074 -0.060 -1.775) 1.778 11.404 ( 0.321 2.794 -1.664) 3.268 11.558 ( -1.633 -1.060 0.837) 2.119 13.520 ( -0.021 -2.243 2.262) 3.186 13.596 ( 1.343 1.889 1.976) 3.046 13.900 ( -0.204 -1.377 -1.169) 1.818 14.237 ( -0.617 3.252 -0.542) 3.354 14.664 ( 2.528 -5.744 10.360) 12.113 18.721 ( 0.075 -0.219 -0.332) 0.405 21.715 ( 0.438 -2.745 4.078) 4.936 21.848 ( 2.498 4.104 3.969) 6.232 23.001 ( -4.022 0.200 -16.550) 17.033 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( -0.512 8.059 10.186) 12.999 2.045 ( -2.924 1.988 10.264) 10.856 2.112 ( 0.620 0.931 2.064) 2.348 2.153 ( 1.544 0.538 4.963) 5.225 2.337 ( 5.301 -0.251 2.492) 5.863 2.877 ( -4.152 2.840 5.306) 7.311 3.006 ( -4.056 3.133 -5.237) 7.327 3.087 ( -5.217 -1.819 -6.173) 8.284 3.414 ( -0.065 9.902 -6.187) 11.676 3.657 ( -2.815 -8.080 1.726) 8.729 3.910 ( 3.591 4.985 3.183) 6.920 4.442 ( 6.597 -11.591 -2.935) 13.657 7.491 ( 0.996 -0.308 1.256) 1.633 7.537 ( -0.557 -0.148 0.768) 0.959 7.557 ( 0.356 0.545 0.525) 0.836 11.318 ( -0.525 0.015 -1.259) 1.364 11.411 ( 1.019 1.669 -0.108) 1.958 11.571 ( -2.848 -0.505 -1.646) 3.328 13.517 ( 1.090 -1.266 1.609) 2.320 13.628 ( 1.782 1.217 3.582) 4.182 13.872 ( -0.899 -1.100 -2.225) 2.640 14.276 ( -0.990 2.840 -0.430) 3.038 14.664 ( 4.870 -5.202 8.087) 10.779 18.715 ( 0.054 -0.127 -0.180) 0.226 21.717 ( 2.981 -1.111 3.252) 4.549 21.917 ( 3.429 1.892 7.933) 8.847 22.885 ( -8.974 0.826 -17.324) 19.528 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 2.969 3.178 6.087) 7.481 1.948 ( 7.227 -5.753 0.174) 9.239 2.143 ( 1.127 -0.523 1.401) 1.872 2.246 ( 2.420 -2.918 -0.709) 3.856 2.327 ( 2.907 0.903 10.592) 11.021 2.907 ( 1.063 0.735 -4.412) 4.597 3.040 ( -4.295 1.557 -6.553) 7.988 3.074 ( -7.025 -1.670 -4.180) 8.343 3.465 ( 0.688 8.411 -2.080) 8.691 3.632 ( -6.766 -8.981 1.363) 11.326 3.954 ( 4.754 3.989 2.479) 6.683 4.291 ( 3.247 -1.851 2.483) 4.487 7.489 ( 1.070 -0.215 1.118) 1.563 7.538 ( 0.485 -0.216 -0.261) 0.592 7.565 ( 0.103 -0.085 0.647) 0.661 11.317 ( -1.081 0.114 -0.640) 1.261 11.421 ( 0.953 0.796 1.711) 2.114 11.568 ( -2.691 -0.248 -3.841) 4.696 13.502 ( 2.326 -0.089 0.574) 2.397 13.655 ( 2.226 -1.015 4.536) 5.154 13.853 ( -1.868 0.441 -2.801) 3.395 14.307 ( -1.313 0.795 -0.240) 1.554 14.626 ( 6.996 -2.667 5.181) 9.105 18.713 ( -0.060 0.027 -0.040) 0.077 21.696 ( 4.774 0.520 1.534) 5.041 21.974 ( 4.450 -2.910 10.081) 11.397 22.852 ( -13.553 3.880 -15.066) 20.633 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 12.179 -10.717 -1.100) 16.260 1.935 ( 9.854 -2.240 1.159) 10.171 2.114 ( 0.450 -0.395 0.818) 1.014 2.159 ( 1.937 -5.009 -1.050) 5.472 2.374 ( 5.044 -2.849 6.196) 8.482 2.750 ( 11.265 -4.946 -6.166) 13.761 3.039 ( -4.351 1.817 -3.162) 5.677 3.115 ( -8.142 -0.274 -2.175) 8.432 3.531 ( 0.941 7.529 -0.830) 7.633 3.622 ( -8.623 -10.647 0.343) 13.705 3.926 ( 5.690 -1.013 1.303) 5.924 4.403 ( -3.872 11.692 3.823) 12.897 7.487 ( 1.098 -0.087 0.846) 1.389 7.521 ( 0.908 -0.334 -0.654) 1.168 7.563 ( 0.482 -0.652 0.363) 0.888 11.329 ( -1.523 0.227 -0.151) 1.547 11.446 ( 0.219 -0.348 3.327) 3.352 11.540 ( -1.447 0.107 -4.882) 5.093 13.480 ( 2.733 0.901 -0.006) 2.877 13.649 ( 2.372 -2.684 2.732) 4.505 13.864 ( -2.026 1.739 -1.471) 3.049 14.312 ( -1.575 -2.429 -0.069) 2.896 14.570 ( 8.715 1.185 2.295) 9.089 18.716 ( -0.217 0.184 0.030) 0.286 21.663 ( 4.584 1.449 0.355) 4.821 21.964 ( 4.733 -5.905 6.107) 9.724 22.943 ( -15.357 5.751 -7.708) 18.120 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 14.663 -9.979 -0.000) 17.737 1.715 ( 12.007 -12.572 0.000) 17.385 2.048 ( 2.157 -8.244 0.000) 8.521 2.130 ( 2.476 1.626 -0.000) 2.962 2.294 ( 8.213 -3.457 -0.000) 8.911 2.464 ( 19.984 -6.971 -0.000) 21.165 3.104 ( -6.090 2.082 0.000) 6.436 3.196 ( -8.187 0.412 0.000) 8.197 3.588 ( -7.294 -11.424 0.000) 13.554 3.593 ( 1.309 6.696 -0.000) 6.822 3.857 ( 5.023 -1.658 -0.000) 5.289 4.648 ( -7.207 14.832 -0.000) 16.490 7.480 ( 1.063 0.056 -0.000) 1.065 7.501 ( 1.016 -0.416 -0.000) 1.098 7.547 ( 0.967 -1.029 0.000) 1.412 11.350 ( -1.702 0.321 0.000) 1.732 11.464 ( -1.363 -2.861 0.000) 3.169 11.515 ( 0.781 1.588 -0.000) 1.770 13.466 ( 2.390 1.853 -0.000) 3.024 13.610 ( 1.959 -2.353 0.000) 3.062 13.895 ( -1.310 1.417 -0.000) 1.930 14.288 ( -1.401 -4.510 0.000) 4.722 14.510 ( 9.443 3.798 -0.000) 10.178 18.722 ( -0.357 0.287 0.000) 0.458 21.640 ( 3.325 2.202 -0.000) 3.988 21.883 ( 3.987 -5.266 0.000) 6.605 23.129 ( -14.566 4.162 0.000) 15.149 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 0.000 1.345 13.436) 13.503 1.749 ( 0.000 10.134 16.111) 19.033 1.906 ( 0.000 9.472 4.587) 10.524 2.325 ( -0.000 -4.145 3.237) 5.259 2.376 ( 0.000 1.051 2.037) 2.292 2.819 ( 0.000 -2.087 13.831) 13.987 2.911 ( -0.000 1.843 -8.416) 8.615 3.061 ( -0.000 -1.275 -5.789) 5.928 3.194 ( 0.000 8.617 -3.419) 9.271 3.776 ( -0.000 -4.841 1.825) 5.173 3.865 ( 0.000 2.880 2.100) 3.565 4.775 ( -0.000 -8.786 -7.608) 11.623 7.518 ( 0.000 -0.395 1.393) 1.448 7.522 ( 0.000 -0.003 1.153) 1.153 7.548 ( 0.000 0.558 0.783) 0.961 11.312 ( -0.000 -0.019 -1.705) 1.705 11.346 ( 0.000 2.872 -1.875) 3.430 11.588 ( -0.000 -1.720 1.710) 2.425 13.563 ( 0.000 -1.245 1.592) 2.021 13.597 ( 0.000 1.718 1.104) 2.042 13.908 ( -0.000 -1.686 -0.607) 1.792 14.196 ( 0.000 2.309 -0.328) 2.332 14.865 ( 0.000 -5.965 10.208) 11.823 18.720 ( -0.000 -0.165 -0.285) 0.329 21.788 ( 0.000 -0.754 3.937) 4.008 21.840 ( 0.000 3.976 1.989) 4.446 22.805 ( -0.000 -0.515 -14.486) 14.495 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 0.830 4.847 8.005) 9.395 2.045 ( -2.730 7.433 10.104) 12.837 2.091 ( -2.625 7.443 8.318) 11.467 2.291 ( 0.709 -5.892 2.595) 6.477 2.387 ( 2.312 2.419 -0.066) 3.347 2.833 ( 0.695 1.086 -5.727) 5.871 2.893 ( -3.162 0.338 -2.540) 4.070 3.009 ( -2.654 -1.636 -3.352) 4.578 3.289 ( -0.093 7.637 2.355) 7.992 3.735 ( -1.360 -6.821 1.232) 7.064 3.915 ( 2.172 4.525 1.697) 5.298 4.576 ( 3.400 -9.915 -4.693) 11.484 7.520 ( 0.963 -0.351 1.188) 1.569 7.541 ( -0.746 -0.165 0.860) 1.150 7.558 ( 0.121 0.457 0.230) 0.526 11.298 ( -0.479 0.001 -1.176) 1.270 11.367 ( -0.461 3.528 -1.383) 3.817 11.577 ( 0.003 -2.601 0.701) 2.694 13.560 ( 1.452 -0.818 1.247) 2.081 13.641 ( -1.074 2.352 1.799) 3.150 13.871 ( 0.498 -2.547 -1.195) 2.857 14.228 ( -0.823 2.931 -0.231) 3.053 14.870 ( 3.252 -7.187 7.168) 10.659 18.715 ( 0.048 -0.145 -0.159) 0.220 21.801 ( 5.270 0.983 3.044) 6.165 21.960 ( -4.839 4.517 6.261) 9.111 22.635 ( -2.242 -2.213 -15.095) 15.420 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 0.177 7.362 4.034) 8.397 2.116 ( 5.478 -6.969 -0.164) 8.866 2.180 ( 1.008 2.047 5.131) 5.615 2.279 ( 1.148 -1.506 -1.915) 2.693 2.473 ( 1.027 2.146 13.115) 13.329 2.776 ( -3.805 3.654 -10.842) 12.057 2.904 ( -4.033 1.966 -3.803) 5.882 3.000 ( -3.938 -1.728 -1.604) 4.589 3.388 ( 0.472 6.094 1.596) 6.317 3.686 ( -3.302 -8.272 0.683) 8.933 3.958 ( 3.710 6.237 1.118) 7.343 4.399 ( 4.032 -7.580 -0.973) 8.641 7.516 ( 1.099 -0.285 0.861) 1.425 7.544 ( 0.378 -0.355 -0.132) 0.535 7.568 ( -0.451 0.193 0.327) 0.590 11.297 ( -1.019 0.059 -0.512) 1.142 11.404 ( -0.589 3.691 -0.310) 3.751 11.548 ( -0.198 -2.936 -0.474) 2.980 13.540 ( 2.697 -0.316 0.463) 2.755 13.710 ( -1.501 1.913 3.182) 4.005 13.815 ( 0.612 -2.461 -2.494) 3.557 14.270 ( -1.349 2.457 -0.103) 2.805 14.800 ( 5.905 -6.190 3.430) 9.217 18.713 ( 0.010 -0.051 -0.050) 0.072 21.768 ( 7.034 1.494 1.186) 7.288 22.152 ( -1.879 -0.641 12.946) 13.097 22.496 ( -8.741 2.111 -16.715) 18.980 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 10.015 -10.142 0.000) 14.253 1.980 ( 2.164 7.318 -0.000) 7.631 2.172 ( 4.654 -3.531 -0.000) 5.842 2.215 ( 0.832 -2.841 0.000) 2.960 2.511 ( 3.770 -4.117 0.000) 5.583 2.788 ( -0.281 2.309 -0.000) 2.326 2.951 ( -3.096 3.054 0.000) 4.349 3.028 ( -6.693 -1.787 0.000) 6.928 3.457 ( 0.811 6.671 -0.000) 6.720 3.647 ( -6.908 -9.422 0.000) 11.683 3.981 ( 5.105 4.104 -0.000) 6.551 4.324 ( 0.859 1.283 -0.000) 1.544 7.506 ( 1.174 -0.160 -0.000) 1.185 7.531 ( 0.748 -0.434 -0.000) 0.864 7.573 ( -0.092 -0.250 0.000) 0.266 11.309 ( -1.401 0.151 0.000) 1.409 11.454 ( -0.660 3.642 -0.000) 3.702 11.510 ( -0.409 -3.164 0.000) 3.190 13.508 ( 3.066 0.169 -0.000) 3.070 13.731 ( 2.367 -3.695 0.000) 4.388 13.799 ( -2.807 2.863 -0.000) 4.010 14.304 ( -1.607 0.525 0.000) 1.691 14.688 ( 7.762 -3.045 -0.000) 8.338 18.713 ( -0.093 0.074 0.000) 0.119 21.713 ( 6.403 1.311 -0.000) 6.535 22.140 ( 4.922 -8.175 0.000) 9.543 22.627 ( -16.378 8.984 0.000) 18.680 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( -0.000 1.882 2.502) 3.131 2.084 ( -0.000 6.875 13.140) 14.830 2.101 ( -0.000 6.558 11.489) 13.230 2.308 ( -0.000 0.185 -5.340) 5.343 2.322 ( 0.000 3.043 -6.809) 7.458 2.762 ( 0.000 1.163 -4.092) 4.254 2.895 ( 0.000 -5.914 -1.887) 6.208 2.980 ( 0.000 -0.651 -1.445) 1.584 3.273 ( 0.000 4.684 5.419) 7.162 3.804 ( -0.000 -4.920 0.644) 4.962 3.897 ( -0.000 3.219 0.716) 3.297 4.639 ( -0.000 -6.730 -3.705) 7.682 7.542 ( 0.000 -0.092 0.478) 0.487 7.544 ( -0.000 -0.031 0.824) 0.825 7.557 ( 0.000 -0.015 0.034) 0.038 11.284 ( 0.000 -0.002 -0.678) 0.678 11.316 ( 0.000 2.725 -0.743) 2.825 11.615 ( 0.000 -2.217 0.644) 2.308 13.589 ( -0.000 -0.275 0.635) 0.692 13.615 ( -0.000 2.015 0.437) 2.062 13.897 ( 0.000 -2.362 -0.302) 2.381 14.191 ( -0.000 2.274 -0.108) 2.277 15.034 ( -0.000 -6.710 4.182) 7.907 18.716 ( -0.000 -0.129 -0.092) 0.159 21.870 ( 0.000 3.757 2.599) 4.568 21.872 ( -0.000 4.586 0.761) 4.648 22.551 ( -0.000 -4.754 -6.847) 8.336 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 0.076 5.268 -0.000) 5.268 2.207 ( 1.514 -2.036 0.000) 2.537 2.235 ( -0.807 -1.009 0.000) 1.292 2.243 ( 3.889 5.980 -0.000) 7.133 2.426 ( -10.072 11.432 -0.000) 15.236 2.706 ( 5.390 -2.708 -0.000) 6.032 2.836 ( -3.235 -2.035 0.000) 3.822 2.976 ( -1.645 -0.756 0.000) 1.811 3.351 ( 0.054 4.175 -0.000) 4.175 3.749 ( -1.395 -6.853 0.000) 6.993 3.934 ( 2.168 4.934 -0.000) 5.389 4.519 ( 2.695 -8.102 0.000) 8.538 7.536 ( 0.927 -0.187 -0.000) 0.946 7.551 ( 0.246 -0.400 0.000) 0.470 7.559 ( -0.776 0.307 0.000) 0.835 11.284 ( -0.646 0.007 0.000) 0.646 11.351 ( -0.535 3.651 -0.000) 3.690 11.585 ( 0.432 -3.077 0.000) 3.107 13.574 ( 2.284 -0.203 -0.000) 2.294 13.664 ( -2.644 2.864 -0.000) 3.897 13.856 ( 1.148 -3.351 0.000) 3.542 14.226 ( -0.903 2.852 -0.000) 2.991 14.954 ( 3.507 -7.697 0.000) 8.459 18.714 ( 0.036 -0.114 0.000) 0.120 21.836 ( 8.060 3.118 -0.000) 8.642 22.074 ( -12.742 8.583 0.000) 15.363 22.419 ( 2.588 -7.785 0.000) 8.204 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -0.000 7.913 11.649) 14.083 1.996 ( -0.000 9.839 12.705) 16.069 2.105 ( 0.000 7.274 3.292) 7.984 2.181 ( 0.000 -7.779 2.250) 8.097 2.422 ( -0.000 3.214 2.999) 4.396 2.802 ( 0.000 0.071 7.964) 7.965 2.966 ( 0.000 2.795 -6.983) 7.521 3.019 ( 0.000 -2.343 -5.829) 6.283 3.416 ( 0.000 10.711 -5.681) 12.125 3.629 ( -0.000 -7.824 1.564) 7.978 3.951 ( 0.000 4.222 3.265) 5.337 4.520 ( 0.000 -12.704 -4.448) 13.460 7.509 ( 0.000 -0.315 1.423) 1.457 7.524 ( -0.000 0.162 0.979) 0.992 7.562 ( -0.000 0.631 0.317) 0.706 11.311 ( -0.000 -0.040 -1.638) 1.638 11.427 ( 0.000 3.991 -1.710) 4.342 11.532 ( -0.000 -3.156 0.732) 3.240 13.529 ( 0.000 -1.502 2.911) 3.276 13.652 ( 0.000 3.131 1.661) 3.545 13.860 ( 0.000 -2.521 -1.730) 3.058 14.265 ( 0.000 3.322 -0.721) 3.399 14.723 ( 0.000 -5.378 8.870) 10.373 18.716 ( 0.000 -0.174 -0.210) 0.273 21.756 ( 0.000 -2.038 7.034) 7.324 21.966 ( -0.000 7.024 3.200) 7.719 22.765 ( 0.000 -3.560 -17.114) 17.480 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 0.440 9.300 7.622) 12.032 2.079 ( 3.737 -9.048 0.948) 9.835 2.172 ( 1.841 3.019 4.273) 5.546 2.235 ( -2.484 2.727 6.488) 7.464 2.458 ( 6.521 2.919 3.982) 8.179 2.843 ( -5.961 -1.143 -4.245) 7.407 2.925 ( -3.629 1.509 -7.887) 8.812 2.970 ( -1.466 -0.995 -1.630) 2.407 3.483 ( 0.548 9.346 -2.194) 9.616 3.558 ( -0.804 -8.437 1.090) 8.545 4.022 ( 1.458 3.096 2.856) 4.457 4.360 ( 1.967 -6.638 -0.704) 6.959 7.514 ( 1.011 -0.103 1.269) 1.626 7.539 ( -0.410 0.043 0.603) 0.730 7.567 ( 0.119 0.247 -0.145) 0.311 11.298 ( -0.507 -0.009 -1.147) 1.254 11.448 ( 1.309 2.608 -0.084) 2.920 11.510 ( -2.129 -2.396 -1.007) 3.359 13.544 ( 1.074 -0.581 2.507) 2.788 13.700 ( 1.505 2.559 2.181) 3.684 13.813 ( -1.393 -2.216 -2.465) 3.596 14.287 ( -0.409 1.459 -0.688) 1.664 14.747 ( 3.099 -2.256 6.268) 7.347 18.713 ( -0.002 -0.066 -0.084) 0.107 21.805 ( 3.637 -1.082 7.515) 8.419 22.067 ( 3.439 5.110 4.805) 7.812 22.573 ( -9.062 -3.458 -16.806) 19.404 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 0.000 7.682 3.554) 8.465 2.176 ( -0.000 -3.594 1.724) 3.986 2.192 ( -0.000 1.719 3.291) 3.713 2.308 ( 0.000 2.753 8.926) 9.340 2.458 ( 0.000 7.996 1.175) 8.082 2.781 ( -0.000 -4.501 -6.235) 7.690 2.794 ( 0.000 1.572 -6.126) 6.325 2.963 ( 0.000 -0.732 -0.567) 0.926 3.396 ( -0.000 6.662 1.751) 6.888 3.655 ( 0.000 -7.959 0.623) 7.984 4.000 ( 0.000 5.521 1.127) 5.635 4.448 ( -0.000 -9.097 -1.797) 9.272 7.539 ( -0.000 -0.292 1.186) 1.222 7.540 ( -0.000 0.011 0.413) 0.413 7.560 ( 0.000 0.207 -0.490) 0.532 11.284 ( 0.000 -0.000 -0.674) 0.674 11.398 ( 0.000 4.380 -0.736) 4.442 11.544 ( 0.000 -3.974 0.294) 3.985 13.581 ( 0.000 -0.343 1.417) 1.458 13.679 ( 0.000 3.610 0.653) 3.669 13.826 ( -0.000 -3.756 -0.970) 3.879 14.255 ( 0.000 2.819 -0.210) 2.827 14.872 ( 0.000 -6.286 3.707) 7.298 18.713 ( 0.000 -0.101 -0.062) 0.118 21.940 ( -0.000 1.505 8.086) 8.225 22.017 ( 0.000 8.125 1.230) 8.217 22.415 ( 0.000 -6.874 -12.192) 13.997 ======================= 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 2.01e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( 0.151 9.186 -0.000) 9.187 2.081 ( 3.610 -8.569 0.000) 9.298 2.214 ( -0.580 -0.700 0.000) 0.909 2.342 ( 9.342 1.656 -0.000) 9.488 2.615 ( 5.861 -5.451 -0.000) 8.004 2.650 ( -9.640 7.917 0.000) 12.474 2.820 ( -7.509 -0.523 0.000) 7.527 2.958 ( -0.411 -0.468 0.000) 0.623 3.477 ( 0.601 7.215 -0.000) 7.240 3.571 ( -0.784 -8.512 0.000) 8.548 4.054 ( 1.536 3.474 -0.000) 3.799 4.354 ( 1.040 -3.762 0.000) 3.903 7.534 ( 1.178 0.088 -0.000) 1.181 7.543 ( 0.327 -0.267 -0.000) 0.422 7.563 ( -0.736 0.029 0.000) 0.737 11.284 ( -0.674 -0.002 0.000) 0.674 11.446 ( -0.136 4.600 -0.000) 4.602 11.499 ( -0.336 -4.418 0.000) 4.431 13.575 ( 2.290 0.202 -0.000) 2.299 13.739 ( -2.052 3.788 -0.000) 4.308 13.769 ( 0.918 -4.188 0.000) 4.288 14.280 ( -0.541 1.113 -0.000) 1.238 14.821 ( 3.392 -2.582 -0.000) 4.262 18.712 ( -0.014 -0.020 0.000) 0.024 21.917 ( 11.552 3.204 -0.000) 11.988 22.219 ( 1.901 -9.501 0.000) 9.689 22.255 ( -15.742 7.478 0.000) 17.428 =================== 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 3/35937 10.0 130.691 130.691 130.691 -0.000 -0.000 0.000 3/35937 20.0 18.799 18.799 18.799 -0.000 -0.000 0.000 3/35937 30.0 8.400 8.400 8.400 -0.000 -0.000 0.000 3/35937 40.0 5.329 5.329 5.329 -0.000 -0.000 0.000 3/35937 50.0 3.938 3.938 3.938 -0.000 -0.000 0.000 3/35937 60.0 3.149 3.149 3.149 -0.000 -0.000 0.000 3/35937 70.0 2.641 2.641 2.641 -0.000 -0.000 0.000 3/35937 80.0 2.288 2.288 2.288 -0.000 -0.000 0.000 3/35937 90.0 2.031 2.031 2.031 -0.000 -0.000 0.000 3/35937 100.0 1.837 1.837 1.837 -0.000 -0.000 0.000 3/35937 110.0 1.685 1.685 1.685 -0.000 -0.000 0.000 3/35937 120.0 1.565 1.565 1.565 -0.000 -0.000 0.000 3/35937 130.0 1.466 1.466 1.466 -0.000 -0.000 0.000 3/35937 140.0 1.385 1.385 1.385 -0.000 -0.000 0.000 3/35937 150.0 1.315 1.315 1.315 -0.000 -0.000 0.000 3/35937 160.0 1.255 1.255 1.255 -0.000 -0.000 0.000 3/35937 170.0 1.203 1.203 1.203 -0.000 -0.000 0.000 3/35937 180.0 1.157 1.157 1.157 -0.000 -0.000 0.000 3/35937 190.0 1.116 1.116 1.116 -0.000 -0.000 0.000 3/35937 200.0 1.078 1.078 1.078 -0.000 -0.000 0.000 3/35937 210.0 1.044 1.044 1.044 -0.000 -0.000 0.000 3/35937 220.0 1.013 1.013 1.013 -0.000 -0.000 0.000 3/35937 230.0 0.985 0.985 0.985 -0.000 -0.000 0.000 3/35937 240.0 0.958 0.958 0.958 -0.000 -0.000 0.000 3/35937 250.0 0.933 0.933 0.933 -0.000 -0.000 0.000 3/35937 260.0 0.910 0.910 0.910 -0.000 -0.000 0.000 3/35937 270.0 0.888 0.888 0.888 -0.000 -0.000 0.000 3/35937 280.0 0.867 0.867 0.867 -0.000 -0.000 0.000 3/35937 290.0 0.847 0.847 0.847 -0.000 -0.000 0.000 3/35937 300.0 0.828 0.828 0.828 -0.000 -0.000 0.000 3/35937 310.0 0.811 0.811 0.811 -0.000 -0.000 0.000 3/35937 320.0 0.794 0.794 0.794 -0.000 -0.000 0.000 3/35937 330.0 0.777 0.777 0.777 -0.000 -0.000 0.000 3/35937 340.0 0.762 0.762 0.762 -0.000 -0.000 0.000 3/35937 350.0 0.747 0.747 0.747 -0.000 -0.000 0.000 3/35937 360.0 0.732 0.732 0.732 -0.000 -0.000 0.000 3/35937 370.0 0.718 0.718 0.718 -0.000 -0.000 0.000 3/35937 380.0 0.705 0.705 0.705 -0.000 -0.000 0.000 3/35937 390.0 0.692 0.692 0.692 -0.000 -0.000 0.000 3/35937 400.0 0.680 0.680 0.680 -0.000 -0.000 0.000 3/35937 410.0 0.667 0.667 0.667 -0.000 -0.000 0.000 3/35937 420.0 0.656 0.656 0.656 -0.000 -0.000 0.000 3/35937 430.0 0.645 0.645 0.645 -0.000 -0.000 0.000 3/35937 440.0 0.634 0.634 0.634 -0.000 -0.000 0.000 3/35937 450.0 0.623 0.623 0.623 -0.000 -0.000 0.000 3/35937 460.0 0.613 0.613 0.613 -0.000 -0.000 0.000 3/35937 470.0 0.603 0.603 0.603 -0.000 -0.000 0.000 3/35937 480.0 0.593 0.593 0.593 -0.000 -0.000 0.000 3/35937 490.0 0.584 0.584 0.584 -0.000 -0.000 0.000 3/35937 500.0 0.575 0.575 0.575 -0.000 -0.000 0.000 3/35937 510.0 0.566 0.566 0.566 -0.000 -0.000 0.000 3/35937 520.0 0.558 0.558 0.558 -0.000 -0.000 0.000 3/35937 530.0 0.549 0.549 0.549 -0.000 -0.000 0.000 3/35937 540.0 0.541 0.541 0.541 -0.000 -0.000 0.000 3/35937 550.0 0.533 0.533 0.533 -0.000 -0.000 0.000 3/35937 560.0 0.526 0.526 0.526 -0.000 -0.000 0.000 3/35937 570.0 0.518 0.518 0.518 -0.000 -0.000 0.000 3/35937 580.0 0.511 0.511 0.511 -0.000 -0.000 0.000 3/35937 590.0 0.504 0.504 0.504 -0.000 -0.000 0.000 3/35937 600.0 0.497 0.497 0.497 -0.000 -0.000 0.000 3/35937 610.0 0.490 0.490 0.490 -0.000 -0.000 0.000 3/35937 620.0 0.484 0.484 0.484 -0.000 -0.000 0.000 3/35937 630.0 0.478 0.478 0.478 -0.000 -0.000 0.000 3/35937 640.0 0.471 0.471 0.471 -0.000 -0.000 0.000 3/35937 650.0 0.465 0.465 0.465 -0.000 -0.000 0.000 3/35937 660.0 0.459 0.459 0.459 -0.000 -0.000 0.000 3/35937 670.0 0.454 0.454 0.454 -0.000 -0.000 0.000 3/35937 680.0 0.448 0.448 0.448 -0.000 -0.000 0.000 3/35937 690.0 0.442 0.442 0.442 -0.000 -0.000 0.000 3/35937 700.0 0.437 0.437 0.437 -0.000 -0.000 0.000 3/35937 710.0 0.432 0.432 0.432 -0.000 -0.000 0.000 3/35937 720.0 0.427 0.427 0.427 -0.000 -0.000 0.000 3/35937 730.0 0.422 0.422 0.422 -0.000 -0.000 0.000 3/35937 740.0 0.417 0.417 0.417 -0.000 -0.000 0.000 3/35937 750.0 0.412 0.412 0.412 -0.000 -0.000 0.000 3/35937 760.0 0.407 0.407 0.407 -0.000 -0.000 0.000 3/35937 770.0 0.403 0.403 0.403 -0.000 -0.000 0.000 3/35937 780.0 0.398 0.398 0.398 -0.000 -0.000 0.000 3/35937 790.0 0.394 0.394 0.394 -0.000 -0.000 0.000 3/35937 800.0 0.390 0.390 0.390 -0.000 -0.000 0.000 3/35937 810.0 0.385 0.385 0.385 -0.000 -0.000 0.000 3/35937 820.0 0.381 0.381 0.381 -0.000 -0.000 0.000 3/35937 830.0 0.377 0.377 0.377 -0.000 -0.000 0.000 3/35937 840.0 0.373 0.373 0.373 -0.000 -0.000 0.000 3/35937 850.0 0.369 0.369 0.369 -0.000 -0.000 0.000 3/35937 860.0 0.365 0.365 0.365 -0.000 -0.000 0.000 3/35937 870.0 0.362 0.362 0.362 -0.000 -0.000 0.000 3/35937 880.0 0.358 0.358 0.358 -0.000 -0.000 0.000 3/35937 890.0 0.355 0.355 0.355 -0.000 -0.000 0.000 3/35937 900.0 0.351 0.351 0.351 -0.000 -0.000 0.000 3/35937 910.0 0.348 0.348 0.348 -0.000 -0.000 0.000 3/35937 920.0 0.344 0.344 0.344 -0.000 -0.000 0.000 3/35937 930.0 0.341 0.341 0.341 -0.000 -0.000 0.000 3/35937 940.0 0.338 0.338 0.338 -0.000 -0.000 0.000 3/35937 950.0 0.334 0.334 0.334 -0.000 -0.000 0.000 3/35937 960.0 0.331 0.331 0.331 -0.000 -0.000 0.000 3/35937 970.0 0.328 0.328 0.328 -0.000 -0.000 0.000 3/35937 980.0 0.325 0.325 0.325 -0.000 -0.000 0.000 3/35937 990.0 0.322 0.322 0.322 -0.000 -0.000 0.000 3/35937 1000.0 0.319 0.319 0.319 -0.000 -0.000 0.000 3/35937 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:20:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|