----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:47:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.462576545000000 4.462576545000000 b 4.462576545000000 0.000000000000000 4.462576545000000 c 4.462576545000000 4.462576545000000 0.000000000000000 Atomic positions (fractional): *1 F 0.20409298000000 0.79590702000000 0.79590702000000 18.998 2 F 0.20409298000000 0.20409298000000 0.79590702000000 18.998 3 F 0.79590702000000 0.79590702000000 0.20409298000000 18.998 4 F 0.79590702000000 0.20409298000000 0.20409298000000 18.998 5 F 0.20409298000000 0.79590702000000 0.20409298000000 18.998 6 F 0.79590702000000 0.20409298000000 0.79590702000000 18.998 *7 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 *8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.925153090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.925153090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.925153090000000 Atomic positions (fractional): *1 F 0.79590702000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.70409298000000 18.998 > 2 3 F 0.00000000000000 0.00000000000000 0.79590702000000 18.998 > 3 4 F 0.20409298000000 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.70409298000000 0.00000000000000 18.998 > 5 6 F 0.50000000000000 0.29590702000000 0.00000000000000 18.998 > 6 7 F 0.79590702000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.20409298000000 18.998 > 2 9 F 0.00000000000000 0.50000000000000 0.29590702000000 18.998 > 3 10 F 0.20409298000000 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.20409298000000 0.50000000000000 18.998 > 5 12 F 0.50000000000000 0.79590702000000 0.50000000000000 18.998 > 6 13 F 0.29590702000000 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.00000000000000 0.20409298000000 18.998 > 2 15 F 0.50000000000000 0.00000000000000 0.29590702000000 18.998 > 3 16 F 0.70409298000000 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.70409298000000 0.50000000000000 18.998 > 5 18 F 0.00000000000000 0.29590702000000 0.50000000000000 18.998 > 6 19 F 0.29590702000000 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.50000000000000 0.70409298000000 18.998 > 2 21 F 0.50000000000000 0.50000000000000 0.79590702000000 18.998 > 3 22 F 0.70409298000000 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.20409298000000 0.00000000000000 18.998 > 5 24 F 0.00000000000000 0.79590702000000 0.00000000000000 18.998 > 6 *25 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 7 26 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 7 27 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 7 28 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 7 *29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.925153090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.925153090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.925153090000000 Atomic positions (fractional): *1 F 0.79590702000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.70409298000000 18.998 > 2 3 F 0.00000000000000 0.00000000000000 0.79590702000000 18.998 > 3 4 F 0.20409298000000 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.70409298000000 0.00000000000000 18.998 > 5 6 F 0.50000000000000 0.29590702000000 0.00000000000000 18.998 > 6 7 F 0.79590702000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.20409298000000 18.998 > 2 9 F 0.00000000000000 0.50000000000000 0.29590702000000 18.998 > 3 10 F 0.20409298000000 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.20409298000000 0.50000000000000 18.998 > 5 12 F 0.50000000000000 0.79590702000000 0.50000000000000 18.998 > 6 13 F 0.29590702000000 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.00000000000000 0.20409298000000 18.998 > 2 15 F 0.50000000000000 0.00000000000000 0.29590702000000 18.998 > 3 16 F 0.70409298000000 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.70409298000000 0.50000000000000 18.998 > 5 18 F 0.00000000000000 0.29590702000000 0.50000000000000 18.998 > 6 19 F 0.29590702000000 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.50000000000000 0.70409298000000 18.998 > 2 21 F 0.50000000000000 0.50000000000000 0.79590702000000 18.998 > 3 22 F 0.70409298000000 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.20409298000000 0.00000000000000 18.998 > 5 24 F 0.00000000000000 0.79590702000000 0.00000000000000 18.998 > 6 *25 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 7 26 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 7 27 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 7 28 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 7 *29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1137865 0.0000000 0.0000000 0.0000000 2.1137865 0.0000000 0.0000000 0.0000000 2.1137865 -------------------------- Born effective charges -------------------------- 1 F -1.1728790 0.0000000 0.0000000 0.0000000 -0.8745327 0.0000000 0.0000000 0.0000000 -0.8745327 2 F -0.8745327 0.0000000 0.0000000 0.0000000 -0.8745327 0.0000000 0.0000000 0.0000000 -1.1728790 3 F -0.8745327 0.0000000 0.0000000 0.0000000 -0.8745327 0.0000000 0.0000000 0.0000000 -1.1728790 4 F -1.1728790 0.0000000 0.0000000 0.0000000 -0.8745327 0.0000000 0.0000000 0.0000000 -0.8745327 5 F -0.8745327 0.0000000 0.0000000 0.0000000 -1.1728790 0.0000000 0.0000000 0.0000000 -0.8745327 6 F -0.8745327 0.0000000 0.0000000 0.0000000 -1.1728790 0.0000000 0.0000000 0.0000000 -0.8745327 7 Ge 3.1967539 0.0000000 0.0000000 0.0000000 3.1967539 0.0000000 0.0000000 0.0000000 3.1967539 8 Cs 1.3235675 0.0000000 0.0000000 0.0000000 1.3235675 0.0000000 0.0000000 0.0000000 1.3235675 9 Cs 1.3235675 0.0000000 0.0000000 0.0000000 1.3235675 0.0000000 0.0000000 0.0000000 1.3235675 ---------------------------------------------------------------------------- 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): 0.000 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:47:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:47:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.462576545000000 4.462576545000000 b 4.462576545000000 0.000000000000000 4.462576545000000 c 4.462576545000000 4.462576545000000 0.000000000000000 Atomic positions (fractional): 1 F 0.20409298000000 0.79590702000000 0.79590702000000 18.998 2 F 0.20409298000000 0.20409298000000 0.79590702000000 18.998 3 F 0.79590702000000 0.79590702000000 0.20409298000000 18.998 4 F 0.79590702000000 0.20409298000000 0.20409298000000 18.998 5 F 0.20409298000000 0.79590702000000 0.20409298000000 18.998 6 F 0.79590702000000 0.20409298000000 0.79590702000000 18.998 7 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.925153090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.925153090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.925153090000000 Atomic positions (fractional): 1 F 0.79590702000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.70409298000000 18.998 > 2 3 F 0.00000000000000 0.00000000000000 0.79590702000000 18.998 > 3 4 F 0.20409298000000 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.70409298000000 0.00000000000000 18.998 > 5 6 F 0.50000000000000 0.29590702000000 0.00000000000000 18.998 > 6 7 F 0.79590702000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.20409298000000 18.998 > 2 9 F 0.00000000000000 0.50000000000000 0.29590702000000 18.998 > 3 10 F 0.20409298000000 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.20409298000000 0.50000000000000 18.998 > 5 12 F 0.50000000000000 0.79590702000000 0.50000000000000 18.998 > 6 13 F 0.29590702000000 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.00000000000000 0.20409298000000 18.998 > 2 15 F 0.50000000000000 0.00000000000000 0.29590702000000 18.998 > 3 16 F 0.70409298000000 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.70409298000000 0.50000000000000 18.998 > 5 18 F 0.00000000000000 0.29590702000000 0.50000000000000 18.998 > 6 19 F 0.29590702000000 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.50000000000000 0.70409298000000 18.998 > 2 21 F 0.50000000000000 0.50000000000000 0.79590702000000 18.998 > 3 22 F 0.70409298000000 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.20409298000000 0.00000000000000 18.998 > 5 24 F 0.00000000000000 0.79590702000000 0.00000000000000 18.998 > 6 25 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 25 26 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 25 27 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 25 28 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 25 29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1137865 0.0000000 0.0000000 0.0000000 2.1137865 0.0000000 0.0000000 0.0000000 2.1137865 -------------------------- Born effective charges -------------------------- 1 F -1.1728790 0.0000000 0.0000000 0.0000000 -0.8745327 0.0000000 0.0000000 0.0000000 -0.8745327 2 F -0.8745327 0.0000000 0.0000000 0.0000000 -0.8745327 0.0000000 0.0000000 0.0000000 -1.1728790 3 F -0.8745327 0.0000000 0.0000000 0.0000000 -0.8745327 0.0000000 0.0000000 0.0000000 -1.1728790 4 F -1.1728790 0.0000000 0.0000000 0.0000000 -0.8745327 0.0000000 0.0000000 0.0000000 -0.8745327 5 F -0.8745327 0.0000000 0.0000000 0.0000000 -1.1728790 0.0000000 0.0000000 0.0000000 -0.8745327 6 F -0.8745327 0.0000000 0.0000000 0.0000000 -1.1728790 0.0000000 0.0000000 0.0000000 -0.8745327 7 Ge 3.1967539 0.0000000 0.0000000 0.0000000 3.1967539 0.0000000 0.0000000 0.0000000 3.1967539 8 Cs 1.3235675 0.0000000 0.0000000 0.0000000 1.3235675 0.0000000 0.0000000 0.0000000 1.3235675 9 Cs 1.3235675 0.0000000 0.0000000 0.0000000 1.3235675 0.0000000 0.0000000 0.0000000 1.3235675 ---------------------------------------------------------------------------- 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: 0.00000156 (xzy) 0.00000156 (xzy) 0.00000156 (xyz) 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 22:47:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:47:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.462576545000000 4.462576545000000 b 4.462576545000000 0.000000000000000 4.462576545000000 c 4.462576545000000 4.462576545000000 0.000000000000000 Atomic positions (fractional): 1 F 0.20409298000000 0.79590702000000 0.79590702000000 18.998 2 F 0.20409298000000 0.20409298000000 0.79590702000000 18.998 3 F 0.79590702000000 0.79590702000000 0.20409298000000 18.998 4 F 0.79590702000000 0.20409298000000 0.20409298000000 18.998 5 F 0.20409298000000 0.79590702000000 0.20409298000000 18.998 6 F 0.79590702000000 0.20409298000000 0.79590702000000 18.998 7 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.925153090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.925153090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.925153090000000 Atomic positions (fractional): 1 F 0.79590702000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.70409298000000 18.998 > 2 3 F 0.00000000000000 0.00000000000000 0.79590702000000 18.998 > 3 4 F 0.20409298000000 0.00000000000000 0.00000000000000 18.998 > 4 5 F 0.50000000000000 0.70409298000000 0.00000000000000 18.998 > 5 6 F 0.50000000000000 0.29590702000000 0.00000000000000 18.998 > 6 7 F 0.79590702000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.50000000000000 0.20409298000000 18.998 > 2 9 F 0.00000000000000 0.50000000000000 0.29590702000000 18.998 > 3 10 F 0.20409298000000 0.50000000000000 0.50000000000000 18.998 > 4 11 F 0.50000000000000 0.20409298000000 0.50000000000000 18.998 > 5 12 F 0.50000000000000 0.79590702000000 0.50000000000000 18.998 > 6 13 F 0.29590702000000 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.00000000000000 0.20409298000000 18.998 > 2 15 F 0.50000000000000 0.00000000000000 0.29590702000000 18.998 > 3 16 F 0.70409298000000 0.00000000000000 0.50000000000000 18.998 > 4 17 F 0.00000000000000 0.70409298000000 0.50000000000000 18.998 > 5 18 F 0.00000000000000 0.29590702000000 0.50000000000000 18.998 > 6 19 F 0.29590702000000 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.50000000000000 0.70409298000000 18.998 > 2 21 F 0.50000000000000 0.50000000000000 0.79590702000000 18.998 > 3 22 F 0.70409298000000 0.50000000000000 0.00000000000000 18.998 > 4 23 F 0.00000000000000 0.20409298000000 0.00000000000000 18.998 > 5 24 F 0.00000000000000 0.79590702000000 0.00000000000000 18.998 > 6 25 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 25 26 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 25 27 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 25 28 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 25 29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.1137865 0.0000000 0.0000000 0.0000000 2.1137865 0.0000000 0.0000000 0.0000000 2.1137865 -------------------------- Born effective charges -------------------------- 1 F -1.1728790 0.0000000 0.0000000 0.0000000 -0.8745327 0.0000000 0.0000000 0.0000000 -0.8745327 2 F -0.8745327 0.0000000 0.0000000 0.0000000 -0.8745327 0.0000000 0.0000000 0.0000000 -1.1728790 3 F -0.8745327 0.0000000 0.0000000 0.0000000 -0.8745327 0.0000000 0.0000000 0.0000000 -1.1728790 4 F -1.1728790 0.0000000 0.0000000 0.0000000 -0.8745327 0.0000000 0.0000000 0.0000000 -0.8745327 5 F -0.8745327 0.0000000 0.0000000 0.0000000 -1.1728790 0.0000000 0.0000000 0.0000000 -0.8745327 6 F -0.8745327 0.0000000 0.0000000 0.0000000 -1.1728790 0.0000000 0.0000000 0.0000000 -0.8745327 7 Ge 3.1967539 0.0000000 0.0000000 0.0000000 3.1967539 0.0000000 0.0000000 0.0000000 3.1967539 8 Cs 1.3235675 0.0000000 0.0000000 0.0000000 1.3235675 0.0000000 0.0000000 0.0000000 1.3235675 9 Cs 1.3235675 0.0000000 0.0000000 0.0000000 1.3235675 0.0000000 0.0000000 0.0000000 1.3235675 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000156 (xzy) 0.00000156 (xzy) 0.00000156 (xyz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] 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: 0.74, Number of G-points: 307, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 47 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 1.828 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 8.998 ( 0.000 0.000 0.000) 0.000 8.998 ( 0.000 0.000 0.000) 0.000 8.998 ( 0.000 0.000 0.000) 0.000 9.564 ( 0.000 0.000 0.000) 0.000 9.564 ( 0.000 0.000 0.000) 0.000 9.564 ( 0.000 0.000 0.000) 0.000 13.469 ( 0.000 0.000 0.000) 0.000 13.469 ( 0.000 0.000 0.000) 0.000 16.827 ( 0.000 0.000 0.000) 0.000 16.827 ( 0.000 0.000 0.000) 0.000 16.827 ( 0.000 0.000 0.000) 0.000 17.106 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( -8.123 8.123 8.123) 14.069 0.277 ( -8.123 8.123 8.123) 14.069 0.433 ( -12.950 12.950 12.950) 22.430 1.817 ( 0.668 -0.668 -0.668) 1.157 1.817 ( 0.668 -0.668 -0.668) 1.157 1.828 ( 0.014 -0.014 -0.014) 0.024 2.138 ( -0.878 0.878 0.878) 1.520 2.147 ( -1.355 1.355 1.355) 2.346 2.147 ( -1.355 1.355 1.355) 2.346 2.352 ( -0.767 0.767 0.767) 1.328 2.352 ( -0.767 0.767 0.767) 1.328 3.298 ( 2.907 -2.907 -2.907) 5.034 5.973 ( -0.202 0.202 0.202) 0.350 5.975 ( -0.329 0.329 0.329) 0.569 5.975 ( -0.329 0.329 0.329) 0.569 9.000 ( -0.063 0.063 0.063) 0.109 9.000 ( -0.063 0.063 0.063) 0.109 9.035 ( -2.120 2.120 2.120) 3.672 9.564 ( 0.022 -0.022 -0.022) 0.038 9.564 ( 0.022 -0.022 -0.022) 0.038 10.433 ( 0.620 -0.620 -0.620) 1.073 13.475 ( -0.350 0.350 0.350) 0.607 13.475 ( -0.350 0.350 0.350) 0.607 16.824 ( 0.162 -0.162 -0.162) 0.280 16.824 ( 0.162 -0.162 -0.162) 0.280 17.104 ( 0.106 -0.106 -0.106) 0.184 17.756 ( 0.326 -0.326 -0.326) 0.565 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -7.520 7.520 7.520) 13.025 0.541 ( -7.520 7.520 7.520) 13.025 0.871 ( -13.125 13.125 13.125) 22.733 1.784 ( 1.280 -1.280 -1.280) 2.217 1.784 ( 1.280 -1.280 -1.280) 2.217 1.827 ( 0.027 -0.027 -0.027) 0.046 2.178 ( -1.396 1.396 1.396) 2.418 2.207 ( -2.059 2.059 2.059) 3.566 2.207 ( -2.059 2.059 2.059) 3.566 2.387 ( -1.236 1.236 1.236) 2.141 2.387 ( -1.236 1.236 1.236) 2.141 3.154 ( 5.640 -5.640 -5.640) 9.769 5.982 ( -0.325 0.325 0.325) 0.564 5.990 ( -0.517 0.517 0.517) 0.895 5.990 ( -0.517 0.517 0.517) 0.895 9.002 ( -0.096 0.096 0.096) 0.166 9.002 ( -0.096 0.096 0.096) 0.166 9.134 ( -3.637 3.637 3.637) 6.300 9.563 ( -0.006 0.006 0.006) 0.010 9.563 ( -0.006 0.006 0.006) 0.010 10.402 ( 1.212 -1.212 -1.212) 2.099 13.491 ( -0.562 0.562 0.562) 0.974 13.491 ( -0.562 0.562 0.562) 0.974 16.816 ( 0.273 -0.273 -0.273) 0.472 16.816 ( 0.273 -0.273 -0.273) 0.472 17.100 ( 0.159 -0.159 -0.159) 0.275 17.741 ( 0.551 -0.551 -0.551) 0.955 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -6.240 6.240 6.240) 10.808 0.775 ( -6.240 6.240 6.240) 10.808 1.311 ( -12.946 12.946 12.946) 22.423 1.733 ( 1.664 -1.664 -1.664) 2.883 1.733 ( 1.664 -1.664 -1.664) 2.883 1.827 ( -0.018 0.018 0.018) 0.032 2.226 ( -1.368 1.368 1.368) 2.369 2.275 ( -1.885 1.885 1.885) 3.265 2.275 ( -1.885 1.885 1.885) 3.265 2.430 ( -1.240 1.240 1.240) 2.148 2.430 ( -1.240 1.240 1.240) 2.148 2.924 ( 7.975 -7.975 -7.975) 13.812 5.994 ( -0.324 0.324 0.324) 0.561 6.008 ( -0.498 0.498 0.498) 0.862 6.008 ( -0.498 0.498 0.498) 0.862 9.006 ( -0.096 0.096 0.096) 0.166 9.006 ( -0.096 0.096 0.096) 0.166 9.267 ( -4.014 4.014 4.014) 6.952 9.564 ( -0.050 0.050 0.050) 0.087 9.564 ( -0.050 0.050 0.050) 0.087 10.354 ( 1.590 -1.590 -1.590) 2.753 13.511 ( -0.557 0.557 0.557) 0.965 13.511 ( -0.557 0.557 0.557) 0.965 16.807 ( 0.287 -0.287 -0.287) 0.496 16.807 ( 0.287 -0.287 -0.287) 0.496 17.094 ( 0.141 -0.141 -0.141) 0.244 17.721 ( 0.581 -0.581 -0.581) 1.006 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -3.850 3.850 3.850) 6.669 0.948 ( -3.850 3.850 3.850) 6.669 1.679 ( 1.408 -1.408 -1.408) 2.438 1.679 ( 1.408 -1.408 -1.408) 2.438 1.720 ( -9.933 9.933 9.933) 17.204 1.839 ( -1.798 1.798 1.798) 3.114 2.264 ( -0.832 0.832 0.832) 1.442 2.326 ( -1.086 1.086 1.086) 1.880 2.326 ( -1.086 1.086 1.086) 1.880 2.465 ( -0.766 0.766 0.766) 1.327 2.465 ( -0.766 0.766 0.766) 1.327 2.629 ( 9.218 -9.218 -9.218) 15.966 6.003 ( -0.200 0.200 0.200) 0.346 6.022 ( -0.298 0.298 0.298) 0.516 6.022 ( -0.298 0.298 0.298) 0.516 9.008 ( -0.062 0.062 0.062) 0.108 9.008 ( -0.062 0.062 0.062) 0.108 9.386 ( -2.788 2.788 2.788) 4.829 9.566 ( -0.050 0.050 0.050) 0.087 9.566 ( -0.050 0.050 0.050) 0.087 10.303 ( 1.290 -1.290 -1.290) 2.235 13.526 ( -0.342 0.342 0.342) 0.592 13.526 ( -0.342 0.342 0.342) 0.592 16.798 ( 0.184 -0.184 -0.184) 0.319 16.798 ( 0.184 -0.184 -0.184) 0.319 17.091 ( 0.078 -0.078 -0.078) 0.134 17.704 ( 0.375 -0.375 -0.375) 0.649 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -0.000 0.000 0.000) 0.000 1.016 ( -0.000 0.000 0.000) 0.000 1.652 ( -0.000 0.000 0.000) 0.000 1.652 ( -0.000 0.000 0.000) 0.000 1.809 ( -0.000 0.000 0.000) 0.000 2.020 ( -0.000 0.000 0.000) 0.000 2.279 ( -0.000 0.000 0.000) 0.000 2.345 ( -0.000 0.000 0.000) 0.000 2.345 ( -0.000 0.000 0.000) 0.000 2.401 ( -0.000 0.000 0.000) 0.000 2.478 ( -0.000 0.000 0.000) 0.000 2.478 ( -0.000 0.000 0.000) 0.000 6.006 ( -0.000 0.000 0.000) 0.000 6.027 ( -0.000 0.000 0.000) 0.000 6.027 ( -0.000 0.000 0.000) 0.000 9.010 ( -0.000 0.000 0.000) 0.000 9.010 ( -0.000 0.000 0.000) 0.000 9.436 ( -0.000 0.000 0.000) 0.000 9.567 ( -0.000 0.000 0.000) 0.000 9.567 ( -0.000 0.000 0.000) 0.000 10.279 ( -0.000 0.000 0.000) 0.000 13.532 ( -0.000 0.000 0.000) 0.000 13.532 ( -0.000 0.000 0.000) 0.000 16.795 ( -0.000 0.000 0.000) 0.000 16.795 ( -0.000 0.000 0.000) 0.000 17.089 ( -0.000 0.000 0.000) 0.000 17.698 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( 0.000 -0.000 11.192) 11.192 0.241 ( 0.000 -0.000 11.192) 11.192 0.582 ( 0.000 -0.000 25.515) 25.515 1.793 ( -0.000 0.000 -3.086) 3.086 1.820 ( -0.000 0.000 -0.831) 0.831 1.820 ( -0.000 0.000 -0.831) 0.831 2.135 ( 0.000 -0.000 1.047) 1.047 2.158 ( 0.000 -0.000 2.991) 2.991 2.158 ( 0.000 -0.000 2.991) 2.991 2.341 ( 0.000 -0.000 0.218) 0.218 2.341 ( 0.000 -0.000 0.218) 0.218 3.313 ( -0.000 0.000 -3.107) 3.107 5.974 ( 0.000 -0.000 0.385) 0.385 5.974 ( 0.000 -0.000 0.385) 0.385 5.982 ( 0.000 -0.000 1.055) 1.055 8.998 ( -0.000 0.000 -0.079) 0.079 8.998 ( -0.000 0.000 -0.079) 0.079 9.033 ( 0.000 -0.000 3.022) 3.022 9.570 ( 0.000 -0.000 0.522) 0.522 9.570 ( 0.000 -0.000 0.522) 0.522 10.440 ( -0.000 0.000 -0.325) 0.325 13.465 ( -0.000 0.000 -0.368) 0.368 13.512 ( 0.000 -0.000 3.758) 3.758 16.826 ( -0.000 0.000 -0.019) 0.019 16.826 ( -0.000 0.000 -0.019) 0.019 17.104 ( -0.000 0.000 -0.195) 0.195 17.727 ( -0.000 0.000 -3.058) 3.058 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( -5.659 5.659 9.492) 12.416 0.490 ( -8.462 8.462 9.860) 15.506 0.897 ( -3.455 3.455 23.049) 23.561 1.749 ( 0.101 -0.101 -4.447) 4.450 1.799 ( 0.742 -0.742 -1.429) 1.773 1.825 ( -0.997 0.997 -0.856) 1.649 2.162 ( -1.101 1.101 1.242) 1.991 2.206 ( -0.774 0.774 3.698) 3.856 2.207 ( -0.848 0.848 3.616) 3.810 2.358 ( -1.120 1.120 0.445) 1.646 2.366 ( -1.669 1.669 0.014) 2.360 3.215 ( 4.433 -4.433 -4.706) 7.839 5.981 ( -0.178 0.178 0.572) 0.625 5.984 ( -0.356 0.356 0.587) 0.774 5.997 ( -0.108 0.108 1.368) 1.377 8.998 ( -0.121 0.121 -0.189) 0.255 9.011 ( -0.548 0.548 0.222) 0.807 9.088 ( -1.912 1.912 3.137) 4.141 9.575 ( 0.192 -0.192 0.757) 0.805 9.577 ( 0.090 -0.090 1.404) 1.409 10.419 ( 1.261 -1.261 -0.671) 1.905 13.468 ( -0.650 0.650 -0.483) 1.039 13.545 ( 1.339 -1.339 5.107) 5.447 16.823 ( 0.279 -0.279 0.206) 0.445 16.823 ( 0.243 -0.243 -0.026) 0.345 17.100 ( 0.088 -0.088 -0.221) 0.254 17.700 ( -1.107 1.107 -4.434) 4.702 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -6.259 6.259 7.809) 11.804 0.777 ( -6.384 6.384 10.427) 13.792 1.249 ( -7.090 7.090 18.447) 20.996 1.691 ( -0.003 0.003 -5.432) 5.432 1.756 ( 1.301 -1.301 -1.965) 2.692 1.839 ( -0.588 0.588 0.218) 0.860 2.204 ( -1.554 1.554 0.670) 2.297 2.267 ( -0.938 0.938 3.201) 3.464 2.268 ( -1.067 1.067 3.021) 3.377 2.400 ( -1.781 1.781 1.167) 2.776 2.405 ( -1.962 1.962 -0.700) 2.862 3.020 ( 7.338 -7.338 -6.200) 12.088 5.993 ( -0.213 0.213 0.665) 0.730 6.001 ( -0.474 0.474 0.724) 0.986 6.015 ( -0.072 0.072 1.333) 1.337 8.999 ( -0.231 0.231 -0.276) 0.428 9.020 ( 0.229 -0.229 0.861) 0.920 9.180 ( -3.959 3.959 0.831) 5.660 9.578 ( 0.343 -0.343 0.847) 0.976 9.603 ( 0.168 -0.168 3.846) 3.854 10.372 ( 1.816 -1.816 -1.477) 2.963 13.482 ( -1.083 1.083 -0.486) 1.607 13.568 ( 1.811 -1.811 5.295) 5.882 16.816 ( 0.404 -0.404 -0.033) 0.572 16.821 ( 0.493 -0.493 0.909) 1.146 17.096 ( 0.118 -0.118 -0.178) 0.245 17.674 ( -1.439 1.439 -5.349) 5.723 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -4.957 4.957 6.388) 9.485 0.991 ( -2.238 2.238 9.805) 10.303 1.580 ( -4.888 4.888 2.236) 7.265 1.672 ( -5.226 5.226 5.690) 9.327 1.700 ( 1.476 -1.476 -2.327) 3.126 1.855 ( 0.085 -0.085 1.594) 1.598 2.242 ( -1.597 1.597 -0.355) 2.287 2.313 ( -0.591 0.591 1.765) 1.953 2.316 ( -0.775 0.775 1.539) 1.889 2.428 ( -1.542 1.542 -2.884) 3.616 2.456 ( -1.361 1.361 2.028) 2.795 2.761 ( 9.161 -9.161 -5.765) 14.181 6.004 ( -0.099 0.099 0.628) 0.644 6.019 ( -0.334 0.334 0.758) 0.894 6.028 ( 0.081 -0.081 0.971) 0.977 9.002 ( -0.290 0.290 -0.290) 0.502 9.022 ( 0.466 -0.466 0.938) 1.147 9.266 ( -4.406 4.406 -2.776) 6.821 9.578 ( 0.432 -0.432 0.710) 0.937 9.655 ( 0.961 -0.961 7.274) 7.400 10.310 ( 1.575 -1.575 -2.317) 3.213 13.503 ( -1.137 1.137 -0.369) 1.649 13.580 ( 2.090 -2.090 4.648) 5.508 16.806 ( 0.409 -0.409 -0.023) 0.578 16.822 ( 0.832 -0.832 1.925) 2.256 17.092 ( 0.090 -0.090 -0.099) 0.161 17.648 ( -1.953 1.953 -5.873) 6.490 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -1.653 1.653 4.610) 5.169 1.080 ( 2.323 -2.323 5.605) 6.497 1.578 ( -2.356 2.356 -4.994) 6.003 1.648 ( 0.564 -0.564 -2.149) 2.293 1.864 ( 1.149 -1.149 3.580) 3.932 1.971 ( -6.559 6.559 5.992) 11.043 2.266 ( -1.143 1.143 -1.015) 1.909 2.315 ( 1.424 -1.424 -3.935) 4.421 2.331 ( -0.107 0.107 0.091) 0.177 2.395 ( -0.976 0.976 -2.998) 3.301 2.497 ( -0.063 0.063 2.214) 2.215 2.550 ( 5.309 -5.309 0.859) 7.557 6.011 ( 0.116 -0.116 0.478) 0.505 6.031 ( -0.002 0.002 0.690) 0.690 6.032 ( 0.275 -0.275 0.428) 0.579 9.005 ( -0.255 0.255 -0.242) 0.435 9.021 ( 0.499 -0.499 0.886) 1.133 9.309 ( -3.648 3.648 -5.880) 7.823 9.575 ( 0.445 -0.445 0.393) 0.742 9.706 ( 3.031 -3.031 8.928) 9.904 10.263 ( -0.030 0.030 -2.316) 2.316 13.522 ( -0.794 0.794 -0.175) 1.136 13.578 ( 2.218 -2.218 3.497) 4.698 16.798 ( 0.246 -0.246 0.007) 0.349 16.826 ( 1.169 -1.169 2.799) 3.251 17.090 ( 0.028 -0.028 -0.019) 0.044 17.633 ( -2.630 2.630 -5.798) 6.889 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 5.818 -5.818 -0.302) 8.234 1.042 ( 3.334 -3.334 2.038) 5.136 1.603 ( -3.214 3.214 -2.753) 5.314 1.640 ( -1.551 1.551 -0.998) 2.410 1.861 ( 5.788 -5.788 0.133) 8.187 1.888 ( 5.554 -5.554 -5.422) 9.544 2.269 ( -0.034 0.034 -0.901) 0.902 2.290 ( -1.988 1.988 -3.431) 4.436 2.320 ( 0.352 -0.352 -1.460) 1.542 2.477 ( 1.431 -1.431 1.234) 2.370 2.505 ( 1.312 -1.312 1.745) 2.547 2.548 ( -6.905 6.905 7.180) 12.120 6.009 ( 0.351 -0.351 0.265) 0.563 6.026 ( 0.438 -0.438 -0.084) 0.625 6.033 ( 0.411 -0.411 0.524) 0.783 9.007 ( -0.138 0.138 -0.166) 0.257 9.020 ( 0.531 -0.531 1.032) 1.276 9.298 ( -2.062 2.062 -7.522) 8.067 9.568 ( 0.363 -0.363 0.049) 0.516 9.706 ( 5.082 -5.082 7.469) 10.366 10.269 ( -2.038 2.038 -0.836) 3.001 13.533 ( -0.184 0.184 0.016) 0.261 13.561 ( 2.137 -2.137 2.222) 3.751 16.796 ( -0.015 0.015 0.037) 0.043 16.831 ( 1.316 -1.316 3.046) 3.569 17.090 ( -0.047 0.047 0.044) 0.080 17.638 ( -3.125 3.125 -4.972) 6.653 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 7.611 -7.611 -4.110) 11.521 0.930 ( 7.267 -7.267 -0.039) 10.278 1.483 ( 12.279 -12.279 -8.483) 19.326 1.681 ( -2.438 2.438 -1.629) 3.813 1.685 ( -2.609 2.609 -0.015) 3.689 1.872 ( 1.677 -1.677 2.856) 3.712 2.246 ( 1.324 -1.324 -0.511) 1.941 2.276 ( -0.138 0.138 -2.903) 2.910 2.286 ( 0.867 -0.867 -2.088) 2.422 2.425 ( 2.055 -2.055 -1.424) 3.236 2.480 ( 2.179 -2.179 0.955) 3.226 2.827 ( -8.760 8.760 7.085) 14.271 6.001 ( 0.511 -0.511 0.040) 0.724 6.012 ( 0.538 -0.538 -0.349) 0.837 6.025 ( 0.762 -0.762 0.289) 1.116 9.007 ( 0.001 -0.001 -0.086) 0.086 9.021 ( 0.655 -0.655 1.509) 1.771 9.234 ( 0.084 -0.084 -7.530) 7.531 9.561 ( 0.186 -0.186 -0.163) 0.310 9.662 ( 4.658 -4.658 4.850) 8.180 10.322 ( -2.505 2.505 0.451) 3.571 13.530 ( 0.463 -0.463 0.128) 0.668 13.534 ( 1.837 -1.837 1.176) 2.852 16.799 ( -0.264 0.264 0.043) 0.375 16.834 ( 1.161 -1.161 2.477) 2.972 17.093 ( -0.126 0.126 0.080) 0.195 17.660 ( -3.108 3.108 -3.542) 5.645 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 8.591 -8.591 -5.463) 13.321 0.733 ( 9.536 -9.536 -0.768) 13.508 1.096 ( 14.567 -14.567 -5.236) 21.255 1.732 ( -2.794 2.794 -0.980) 4.070 1.744 ( -2.366 2.366 0.185) 3.351 1.863 ( 1.404 -1.404 1.641) 2.576 2.202 ( 1.870 -1.870 -0.516) 2.694 2.235 ( 1.652 -1.652 -1.306) 2.677 2.237 ( 1.753 -1.753 -1.183) 2.746 2.368 ( 0.990 -0.990 -2.121) 2.541 2.435 ( 2.347 -2.347 0.264) 3.330 3.072 ( -7.215 7.215 4.074) 10.987 5.989 ( 0.512 -0.512 -0.121) 0.733 5.996 ( 0.573 -0.573 -0.260) 0.851 6.007 ( 0.907 -0.907 0.072) 1.284 9.006 ( 0.107 -0.107 -0.027) 0.153 9.025 ( 0.890 -0.890 2.096) 2.445 9.136 ( 1.655 -1.655 -5.679) 6.142 9.557 ( -0.031 0.031 -0.166) 0.172 9.617 ( 2.850 -2.850 2.240) 4.612 10.380 ( -1.945 1.945 0.636) 2.824 13.507 ( 1.364 -1.364 0.505) 1.994 13.516 ( 0.903 -0.903 0.120) 1.282 16.808 ( -0.401 0.401 0.024) 0.568 16.834 ( 0.759 -0.759 1.309) 1.692 17.097 ( -0.180 0.180 0.070) 0.265 17.694 ( -2.512 2.512 -1.816) 3.990 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 8.780 -8.780 0.000) 12.416 0.498 ( 10.742 -10.742 0.000) 15.191 0.726 ( 15.661 -15.661 0.000) 22.147 1.780 ( -2.058 2.058 0.000) 2.911 1.791 ( -1.661 1.661 0.000) 2.350 1.846 ( 0.877 -0.877 0.000) 1.240 2.159 ( 1.541 -1.541 0.000) 2.179 2.180 ( 2.252 -2.252 0.000) 3.185 2.185 ( 2.209 -2.209 0.000) 3.123 2.342 ( 0.174 -0.174 0.000) 0.246 2.387 ( 1.938 -1.938 0.000) 2.740 3.233 ( -5.028 5.028 0.000) 7.110 5.978 ( 0.366 -0.366 0.000) 0.518 5.982 ( 0.497 -0.497 0.000) 0.702 5.988 ( 0.770 -0.770 0.000) 1.088 9.002 ( 0.143 -0.143 0.000) 0.203 9.022 ( 0.934 -0.934 0.000) 1.320 9.055 ( 2.011 -2.011 0.000) 2.843 9.558 ( -0.175 0.175 0.000) 0.247 9.584 ( 1.233 -1.233 0.000) 1.744 10.419 ( -1.180 1.180 0.000) 1.669 13.486 ( 0.808 -0.808 0.000) 1.142 13.495 ( 0.963 -0.963 0.000) 1.362 16.817 ( -0.387 0.387 0.000) 0.547 16.830 ( 0.288 -0.288 0.000) 0.407 17.102 ( -0.177 0.177 0.000) 0.250 17.730 ( -1.548 1.548 0.000) 2.189 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.000 -0.000 12.494) 12.494 0.506 ( 0.000 -0.000 12.494) 12.494 1.135 ( 0.000 -0.000 23.640) 23.640 1.695 ( -0.000 0.000 -5.424) 5.424 1.785 ( -0.000 0.000 -2.457) 2.457 1.785 ( -0.000 0.000 -2.457) 2.457 2.167 ( 0.000 -0.000 1.669) 1.669 2.244 ( 0.000 -0.000 4.315) 4.315 2.244 ( 0.000 -0.000 4.315) 4.315 2.349 ( 0.000 -0.000 0.502) 0.502 2.349 ( 0.000 -0.000 0.502) 0.502 3.207 ( -0.000 0.000 -6.315) 6.315 5.988 ( 0.000 -0.000 0.835) 0.835 5.988 ( 0.000 -0.000 0.835) 0.835 6.014 ( 0.000 -0.000 1.693) 1.693 8.993 ( -0.000 0.000 -0.372) 0.372 8.993 ( -0.000 0.000 -0.372) 0.372 9.125 ( 0.000 -0.000 4.905) 4.905 9.588 ( 0.000 -0.000 1.009) 1.009 9.588 ( 0.000 -0.000 1.009) 1.009 10.430 ( -0.000 0.000 -0.519) 0.519 13.454 ( -0.000 0.000 -0.596) 0.596 13.634 ( 0.000 -0.000 6.970) 6.970 16.826 ( -0.000 0.000 -0.019) 0.019 16.826 ( -0.000 0.000 -0.019) 0.019 17.099 ( -0.000 0.000 -0.223) 0.223 17.627 ( -0.000 0.000 -5.829) 5.829 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -2.861 2.861 11.884) 12.554 0.736 ( -6.785 6.785 11.869) 15.262 1.397 ( -0.762 0.762 21.055) 21.083 1.628 ( 0.166 -0.166 -6.035) 6.039 1.746 ( 0.484 -0.484 -3.462) 3.529 1.785 ( -2.523 2.523 -2.703) 4.476 2.190 ( -0.422 0.422 1.123) 1.272 2.294 ( -0.176 0.176 3.811) 3.819 2.296 ( -0.284 0.284 4.026) 4.046 2.365 ( -0.821 0.821 0.042) 1.162 2.374 ( -1.540 1.540 1.000) 2.396 3.080 ( 4.177 -4.177 -7.469) 9.523 5.999 ( -0.090 0.090 0.972) 0.980 6.002 ( -0.311 0.311 1.002) 1.094 6.033 ( 0.072 -0.072 1.675) 1.678 8.990 ( -0.169 0.169 -0.492) 0.547 9.005 ( -1.261 1.261 -0.664) 1.902 9.173 ( 0.416 -0.416 4.165) 4.207 9.597 ( 0.270 -0.270 1.094) 1.159 9.621 ( -1.573 1.573 2.300) 3.199 10.403 ( 1.768 -1.768 -0.765) 2.615 13.455 ( -0.705 0.705 -0.596) 1.162 13.692 ( 2.126 -2.126 7.732) 8.296 16.823 ( 0.251 -0.251 -0.015) 0.356 16.832 ( -0.385 0.385 0.573) 0.791 17.096 ( 0.066 -0.066 -0.167) 0.191 17.568 ( -1.101 1.101 -7.154) 7.322 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -3.407 3.407 10.384) 11.447 1.019 ( -5.932 5.932 11.008) 13.840 1.540 ( 0.790 -0.790 -4.254) 4.399 1.655 ( -3.879 3.879 12.716) 13.849 1.688 ( 0.729 -0.729 -4.296) 4.418 1.832 ( -2.847 2.847 0.085) 4.027 2.207 ( -0.724 0.724 -0.275) 1.060 2.329 ( 0.064 -0.064 2.011) 2.013 2.338 ( 0.171 -0.171 2.897) 2.907 2.376 ( -0.385 0.385 -1.330) 1.437 2.437 ( -2.333 2.333 1.913) 3.814 2.872 ( 6.535 -6.535 -7.132) 11.674 6.012 ( -0.043 0.043 0.926) 0.928 6.021 ( -0.365 0.365 1.053) 1.173 6.046 ( 0.284 -0.284 1.319) 1.378 8.990 ( -0.333 0.333 -0.490) 0.680 9.025 ( -0.991 0.991 -0.548) 1.504 9.199 ( -0.093 0.093 1.121) 1.129 9.599 ( 0.531 -0.531 0.950) 1.212 9.710 ( -2.502 2.502 5.122) 6.225 10.337 ( 2.812 -2.812 -1.574) 4.277 13.471 ( -1.197 1.197 -0.479) 1.759 13.713 ( 3.423 -3.423 7.179) 8.658 16.815 ( 0.409 -0.409 -0.007) 0.578 16.857 ( -0.334 0.334 2.406) 2.452 17.092 ( 0.085 -0.085 -0.089) 0.149 17.514 ( -1.992 1.992 -8.585) 9.036 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -2.071 2.071 8.497) 8.988 1.204 ( 0.361 -0.361 8.699) 8.714 1.477 ( -1.102 1.102 -5.204) 5.432 1.622 ( 0.402 -0.402 -4.626) 4.661 1.864 ( -4.853 4.853 1.029) 6.940 1.930 ( -2.935 2.935 9.130) 10.030 2.219 ( -1.182 1.182 -1.274) 2.101 2.320 ( 2.789 -2.789 -5.237) 6.556 2.346 ( -0.754 0.754 0.772) 1.317 2.352 ( 0.773 -0.773 1.554) 1.900 2.506 ( -1.503 1.503 2.084) 2.977 2.667 ( 5.467 -5.467 -3.117) 8.337 6.020 ( 0.117 -0.117 0.729) 0.748 6.039 ( -0.159 0.159 0.965) 0.991 6.048 ( 0.535 -0.535 0.759) 1.071 8.994 ( -0.413 0.413 -0.389) 0.702 9.036 ( -0.316 0.316 0.126) 0.465 9.204 ( -0.877 0.877 -2.123) 2.459 9.594 ( 0.709 -0.709 0.627) 1.182 9.830 ( -1.225 1.225 7.616) 7.810 10.250 ( 2.281 -2.281 -3.024) 4.422 13.495 ( -1.289 1.289 -0.288) 1.845 13.701 ( 3.973 -3.973 5.542) 7.892 16.806 ( 0.402 -0.402 0.010) 0.568 16.895 ( 0.723 -0.723 4.646) 4.757 17.090 ( 0.054 -0.054 -0.025) 0.081 17.471 ( -3.473 3.473 -9.440) 10.641 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 1.728 -1.728 5.224) 5.768 1.174 ( 6.658 -6.658 2.246) 9.680 1.503 ( -3.552 3.552 -0.969) 5.116 1.585 ( -1.416 1.416 -3.227) 3.798 1.922 ( 0.012 -0.012 0.759) 0.759 1.986 ( 5.706 -5.706 -2.789) 8.537 2.214 ( -0.771 0.771 -2.602) 2.821 2.232 ( -1.359 1.359 -1.428) 2.395 2.338 ( 1.416 -1.416 0.344) 2.033 2.436 ( -6.171 6.171 3.762) 9.503 2.543 ( 0.106 -0.106 1.587) 1.594 2.564 ( 3.067 -3.067 0.084) 4.338 6.022 ( 0.331 -0.331 0.481) 0.671 6.039 ( 0.711 -0.711 0.194) 1.025 6.048 ( 0.219 -0.219 0.719) 0.783 8.999 ( -0.366 0.366 -0.245) 0.573 9.045 ( 0.094 -0.094 1.189) 1.196 9.189 ( -0.985 0.985 -4.366) 4.583 9.582 ( 0.735 -0.735 0.268) 1.074 9.898 ( 3.711 -3.711 7.696) 9.315 10.198 ( -1.733 1.733 -3.465) 4.244 13.519 ( -0.946 0.946 -0.099) 1.341 13.662 ( 3.885 -3.885 3.436) 6.480 16.799 ( 0.233 -0.233 0.026) 0.330 16.919 ( 2.195 -2.195 5.141) 6.005 17.090 ( -0.007 0.007 0.015) 0.019 17.467 ( -5.096 5.096 -8.114) 10.852 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 8.952 -8.952 -0.414) 12.667 1.087 ( 5.857 -5.857 1.374) 8.397 1.576 ( -2.500 2.500 0.617) 3.590 1.617 ( -3.063 3.063 -0.754) 4.396 1.701 ( 10.528 -10.528 -5.782) 15.972 1.940 ( 1.581 -1.581 1.942) 2.962 2.221 ( -1.428 1.428 -2.019) 2.856 2.246 ( -0.884 0.884 -0.733) 1.449 2.299 ( 1.926 -1.926 -0.411) 2.754 2.488 ( 3.406 -3.406 0.127) 4.819 2.536 ( 1.638 -1.638 0.775) 2.443 2.678 ( -9.641 9.641 3.316) 14.033 6.016 ( 0.569 -0.569 0.311) 0.863 6.023 ( 0.710 -0.710 -0.199) 1.023 6.045 ( 0.632 -0.632 0.347) 0.959 9.004 ( -0.218 0.218 -0.102) 0.325 9.061 ( 0.459 -0.459 2.744) 2.820 9.150 ( -0.503 0.503 -5.340) 5.387 9.569 ( 0.582 -0.582 0.030) 0.823 9.837 ( 6.375 -6.375 3.449) 9.653 10.248 ( -3.927 3.927 -0.762) 5.606 13.533 ( -0.298 0.298 0.010) 0.421 13.609 ( 3.269 -3.269 1.460) 4.849 16.796 ( -0.025 0.025 0.023) 0.042 16.909 ( 2.617 -2.617 2.849) 4.670 17.091 ( -0.078 0.078 0.028) 0.114 17.518 ( -5.383 5.383 -4.118) 8.655 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 9.942 -9.942 0.000) 14.060 0.932 ( 8.229 -8.229 0.000) 11.637 1.382 ( 13.394 -13.394 0.000) 18.941 1.658 ( -3.215 3.215 0.000) 4.547 1.684 ( -2.990 2.990 0.000) 4.229 1.911 ( 1.878 -1.878 0.000) 2.656 2.235 ( -0.668 0.668 0.000) 0.944 2.248 ( 2.211 -2.211 0.000) 3.127 2.252 ( 0.218 -0.218 0.000) 0.309 2.409 ( 3.282 -3.282 0.000) 4.641 2.492 ( 2.464 -2.464 0.000) 3.484 2.911 ( -9.046 9.046 0.000) 12.793 6.003 ( 0.733 -0.733 0.000) 1.037 6.007 ( 0.562 -0.562 0.000) 0.795 6.029 ( 0.905 -0.905 0.000) 1.280 9.006 ( -0.037 0.037 0.000) 0.053 9.071 ( 1.196 -1.196 0.000) 1.692 9.111 ( 0.011 -0.011 0.000) 0.016 9.559 ( 0.286 -0.286 0.000) 0.404 9.723 ( 5.189 -5.189 0.000) 7.339 10.326 ( -3.100 3.100 0.000) 4.383 13.532 ( 0.408 -0.408 0.000) 0.578 13.553 ( 2.342 -2.342 0.000) 3.312 16.800 ( -0.265 0.265 0.000) 0.374 16.873 ( 1.850 -1.850 0.000) 2.616 17.094 ( -0.147 0.147 0.000) 0.207 17.605 ( -4.201 4.201 0.000) 5.942 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.000 -0.000 13.173) 13.173 0.796 ( 0.000 -0.000 13.173) 13.173 1.562 ( -0.000 0.000 -6.075) 6.075 1.636 ( 0.000 -0.000 21.007) 21.007 1.703 ( -0.000 0.000 -4.972) 4.972 1.703 ( -0.000 0.000 -4.972) 4.972 2.205 ( 0.000 -0.000 1.640) 1.640 2.336 ( 0.000 -0.000 3.393) 3.393 2.336 ( 0.000 -0.000 3.393) 3.393 2.365 ( 0.000 -0.000 0.972) 0.972 2.365 ( 0.000 -0.000 0.972) 0.972 3.030 ( -0.000 0.000 -9.501) 9.501 6.010 ( 0.000 -0.000 1.114) 1.114 6.010 ( 0.000 -0.000 1.114) 1.114 6.053 ( 0.000 -0.000 1.676) 1.676 8.982 ( -0.000 0.000 -0.601) 0.601 8.982 ( -0.000 0.000 -0.601) 0.601 9.239 ( 0.000 -0.000 4.926) 4.926 9.613 ( 0.000 -0.000 1.143) 1.143 9.613 ( 0.000 -0.000 1.143) 1.143 10.418 ( -0.000 0.000 -0.524) 0.524 13.440 ( -0.000 0.000 -0.596) 0.596 13.811 ( 0.000 -0.000 8.358) 8.358 16.826 ( -0.000 0.000 -0.004) 0.004 16.826 ( -0.000 0.000 -0.004) 0.004 17.095 ( -0.000 0.000 -0.115) 0.115 17.476 ( -0.000 0.000 -7.189) 7.189 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -1.347 1.347 12.485) 12.630 1.010 ( -5.340 5.340 12.268) 14.406 1.493 ( 0.364 -0.364 -5.509) 5.533 1.637 ( 0.157 -0.157 -6.281) 6.285 1.666 ( -2.281 2.281 -4.406) 5.460 1.866 ( -0.402 0.402 17.031) 17.040 2.210 ( 0.695 -0.695 0.718) 1.217 2.355 ( 0.594 -0.594 0.934) 1.256 2.375 ( 0.059 -0.059 2.810) 2.811 2.381 ( 0.201 -0.201 1.836) 1.858 2.399 ( -2.257 2.257 1.088) 3.372 2.881 ( 2.936 -2.936 -10.113) 10.932 6.022 ( 0.006 -0.006 1.016) 1.016 6.026 ( -0.282 0.282 1.051) 1.124 6.067 ( 0.252 -0.252 1.340) 1.387 8.978 ( -0.226 0.226 -0.554) 0.639 8.987 ( -1.028 1.028 -0.789) 1.654 9.260 ( 2.270 -2.270 3.263) 4.578 9.621 ( 0.363 -0.363 0.961) 1.090 9.673 ( -3.742 3.742 2.181) 5.723 10.386 ( 2.241 -2.241 -0.643) 3.233 13.443 ( -0.764 0.764 -0.481) 1.182 13.871 ( 2.671 -2.671 7.557) 8.448 16.823 ( 0.254 -0.254 0.002) 0.359 16.849 ( -1.840 1.840 0.971) 2.778 17.093 ( 0.051 -0.051 -0.048) 0.087 17.397 ( -0.111 0.111 -7.547) 7.549 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -1.356 1.356 10.874) 11.041 1.257 ( -4.439 4.439 9.811) 11.647 1.424 ( 0.863 -0.863 -4.304) 4.474 1.559 ( -0.091 0.091 -7.145) 7.146 1.712 ( -6.485 6.485 -4.306) 10.132 2.029 ( 0.888 -0.888 12.834) 12.895 2.200 ( 0.293 -0.293 -0.271) 0.496 2.331 ( 1.857 -1.857 -1.160) 2.871 2.372 ( 1.645 -1.645 0.098) 2.329 2.389 ( 0.793 -0.793 1.598) 1.952 2.475 ( -2.825 2.825 1.304) 4.203 2.707 ( 2.995 -2.995 -7.056) 8.230 6.031 ( 0.103 -0.103 0.716) 0.731 6.044 ( -0.329 0.329 0.825) 0.947 6.070 ( 0.575 -0.575 0.801) 1.142 8.980 ( -0.417 0.417 -0.387) 0.705 9.005 ( -1.385 1.385 -0.864) 2.140 9.226 ( 2.546 -2.546 1.067) 3.756 9.617 ( 0.697 -0.697 0.616) 1.162 9.812 ( -5.309 5.309 3.520) 8.292 10.305 ( 4.081 -4.081 -1.196) 5.895 13.462 ( -1.293 1.293 -0.293) 1.853 13.862 ( 4.448 -4.448 5.398) 8.289 16.815 ( 0.405 -0.405 0.008) 0.573 16.930 ( -2.663 2.663 4.084) 5.556 17.092 ( 0.077 -0.077 0.010) 0.110 17.311 ( -0.574 0.574 -8.825) 8.862 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 0.962 -0.962 6.943) 7.075 1.321 ( 4.363 -4.363 0.545) 6.194 1.430 ( -3.220 3.220 1.810) 4.901 1.501 ( -1.755 1.755 -5.401) 5.944 1.845 ( -6.929 6.929 -1.430) 9.903 2.092 ( 3.994 -3.994 4.323) 7.113 2.197 ( -0.579 0.579 -0.527) 0.973 2.219 ( 3.533 -3.533 -2.972) 5.814 2.368 ( -1.865 1.865 0.800) 2.756 2.376 ( 1.387 -1.387 0.559) 2.040 2.540 ( -1.640 1.640 0.811) 2.457 2.613 ( 1.718 -1.718 -1.521) 2.867 6.033 ( 0.238 -0.238 0.340) 0.478 6.057 ( -0.110 0.110 0.457) 0.483 6.060 ( 0.836 -0.836 0.275) 1.214 8.987 ( -0.485 0.485 -0.181) 0.709 9.030 ( -1.505 1.505 -0.351) 2.156 9.178 ( 1.994 -1.994 -0.406) 2.849 9.604 ( 0.882 -0.882 0.247) 1.272 9.973 ( -4.778 4.778 4.441) 8.086 10.180 ( 4.896 -4.896 -2.690) 7.429 13.491 ( -1.385 1.385 -0.107) 1.962 13.799 ( 4.980 -4.980 2.553) 7.491 16.806 ( 0.393 -0.393 0.011) 0.556 17.030 ( 0.958 -0.958 7.099) 7.227 17.090 ( 0.064 -0.064 0.004) 0.091 17.252 ( -4.628 4.628 -9.327) 11.394 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 7.366 -7.366 0.000) 10.417 1.212 ( 4.169 -4.169 0.000) 5.896 1.510 ( -3.170 3.170 0.000) 4.483 1.537 ( -3.396 3.396 0.000) 4.802 1.888 ( 6.359 -6.359 0.000) 8.994 1.975 ( 1.865 -1.865 0.000) 2.638 2.187 ( -0.427 0.427 0.000) 0.603 2.215 ( -1.225 1.225 0.000) 1.733 2.342 ( 1.867 -1.867 0.000) 2.641 2.490 ( -7.930 7.930 0.000) 11.215 2.560 ( 2.685 -2.685 0.000) 3.797 2.562 ( 0.123 -0.123 0.000) 0.175 6.028 ( 0.359 -0.359 0.000) 0.508 6.041 ( 0.934 -0.934 0.000) 1.321 6.057 ( 0.276 -0.276 0.000) 0.390 8.996 ( -0.405 0.405 0.000) 0.573 9.066 ( -1.637 1.637 0.000) 2.314 9.131 ( 1.656 -1.656 0.000) 2.342 9.586 ( 0.845 -0.845 0.000) 1.195 10.012 ( 6.998 -6.998 0.000) 9.896 10.134 ( -5.472 5.472 0.000) 7.738 13.518 ( -1.004 1.004 0.000) 1.420 13.705 ( 4.447 -4.447 0.000) 6.290 16.799 ( 0.226 -0.226 0.000) 0.320 17.002 ( 3.782 -3.782 0.000) 5.349 17.090 ( -0.025 0.025 0.000) 0.036 17.347 ( -7.171 7.171 0.000) 10.141 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 0.000 -0.000 12.565) 12.565 1.087 ( 0.000 -0.000 12.565) 12.565 1.443 ( -0.000 0.000 -4.170) 4.170 1.559 ( -0.000 0.000 -7.919) 7.919 1.559 ( -0.000 0.000 -7.919) 7.919 2.073 ( 0.000 -0.000 17.907) 17.907 2.236 ( 0.000 -0.000 1.000) 1.000 2.371 ( 0.000 -0.000 0.545) 0.545 2.371 ( 0.000 -0.000 0.545) 0.545 2.407 ( 0.000 -0.000 1.922) 1.922 2.407 ( 0.000 -0.000 1.922) 1.922 2.784 ( -0.000 0.000 -12.270) 12.270 6.033 ( 0.000 -0.000 0.837) 0.837 6.033 ( 0.000 -0.000 0.837) 0.837 6.084 ( 0.000 -0.000 1.027) 1.027 8.969 ( -0.000 0.000 -0.454) 0.454 8.969 ( -0.000 0.000 -0.454) 0.454 9.332 ( 0.000 -0.000 3.056) 3.056 9.635 ( 0.000 -0.000 0.742) 0.742 9.635 ( 0.000 -0.000 0.742) 0.742 10.408 ( -0.000 0.000 -0.333) 0.333 13.429 ( -0.000 0.000 -0.369) 0.369 13.981 ( 0.000 -0.000 6.086) 6.086 16.826 ( 0.000 -0.000 0.005) 0.005 16.826 ( 0.000 -0.000 0.005) 0.005 17.094 ( -0.000 0.000 -0.009) 0.009 17.329 ( -0.000 0.000 -5.351) 5.351 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -0.504 0.504 11.457) 11.479 1.271 ( -3.650 3.650 10.568) 11.761 1.402 ( 0.289 -0.289 -2.135) 2.174 1.463 ( -0.184 0.184 -9.187) 9.190 1.511 ( -4.413 4.413 -8.339) 10.416 2.221 ( 1.427 -1.427 0.254) 2.033 2.230 ( 2.584 -2.584 14.024) 14.493 2.363 ( 1.155 -1.155 0.142) 1.640 2.406 ( 1.581 -1.581 -0.721) 2.349 2.416 ( -2.459 2.459 0.629) 3.534 2.419 ( -0.055 0.055 0.799) 0.802 2.644 ( -0.007 0.007 -9.753) 9.753 6.040 ( 0.069 -0.069 0.446) 0.456 6.044 ( -0.274 0.274 0.462) 0.603 6.089 ( 0.365 -0.365 0.508) 0.724 8.968 ( -0.261 0.261 -0.239) 0.439 8.974 ( -0.751 0.751 -0.337) 1.115 9.311 ( 3.356 -3.356 1.201) 4.896 9.636 ( 0.425 -0.425 0.376) 0.710 9.709 ( -5.200 5.200 0.908) 7.409 10.376 ( 2.569 -2.569 -0.257) 3.642 13.435 ( -0.802 0.802 -0.184) 1.149 13.999 ( 3.000 -3.000 3.277) 5.360 16.823 ( 0.252 -0.252 0.004) 0.357 16.871 ( -3.839 3.839 0.746) 5.480 17.093 ( 0.034 -0.034 0.021) 0.053 17.262 ( 1.607 -1.607 -3.654) 4.303 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 1.311 -1.311 0.000) 1.854 1.371 ( 0.120 -0.120 0.000) 0.170 1.401 ( -2.375 2.375 0.000) 3.358 1.403 ( -0.778 0.778 0.000) 1.100 1.629 ( -9.884 9.884 0.000) 13.978 2.196 ( 0.688 -0.688 0.000) 0.973 2.258 ( 5.107 -5.107 0.000) 7.222 2.267 ( 3.961 -3.961 0.000) 5.602 2.360 ( 0.539 -0.539 0.000) 0.762 2.407 ( 0.992 -0.992 0.000) 1.403 2.491 ( -2.995 2.995 0.000) 4.235 2.610 ( -0.627 0.627 0.000) 0.887 6.040 ( 0.159 -0.159 0.000) 0.224 6.054 ( -0.327 0.327 0.000) 0.463 6.080 ( 0.689 -0.689 0.000) 0.975 8.975 ( -0.447 0.447 0.000) 0.632 8.995 ( -1.299 1.299 0.000) 1.837 9.239 ( 3.264 -3.264 0.000) 4.616 9.625 ( 0.761 -0.761 0.000) 1.076 9.853 ( -6.603 6.603 0.000) 9.339 10.290 ( 4.832 -4.832 0.000) 6.833 13.459 ( -1.332 1.332 0.000) 1.883 13.927 ( 4.813 -4.813 0.000) 6.807 16.815 ( 0.403 -0.403 0.000) 0.569 17.005 ( -6.908 6.908 0.000) 9.770 17.093 ( -0.067 0.067 0.000) 0.094 17.178 ( 3.481 -3.481 0.000) 4.923 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.000 -0.000 0.000) 0.000 1.345 ( 0.000 -0.000 0.000) 0.000 1.354 ( -0.000 0.000 -0.000) 0.000 1.354 ( -0.000 0.000 -0.000) 0.000 1.393 ( 0.000 -0.000 0.000) 0.000 2.247 ( 0.000 -0.000 0.000) 0.000 2.377 ( 0.000 -0.000 0.000) 0.000 2.377 ( 0.000 -0.000 0.000) 0.000 2.382 ( 0.000 -0.000 0.000) 0.000 2.429 ( 0.000 -0.000 0.000) 0.000 2.429 ( 0.000 -0.000 0.000) 0.000 2.539 ( -0.000 0.000 -0.000) 0.000 6.043 ( 0.000 -0.000 0.000) 0.000 6.043 ( 0.000 -0.000 0.000) 0.000 6.096 ( 0.000 -0.000 0.000) 0.000 8.964 ( 0.000 -0.000 0.000) 0.000 8.964 ( 0.000 -0.000 0.000) 0.000 9.367 ( 0.000 -0.000 0.000) 0.000 9.643 ( 0.000 -0.000 0.000) 0.000 9.643 ( 0.000 -0.000 0.000) 0.000 10.404 ( 0.000 -0.000 0.000) 0.000 13.425 ( 0.000 -0.000 0.000) 0.000 14.054 ( 0.000 -0.000 0.000) 0.000 16.826 ( 0.000 -0.000 0.000) 0.000 16.826 ( 0.000 -0.000 0.000) 0.000 17.094 ( 0.000 -0.000 0.000) 0.000 17.264 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 0.000 6.843 11.578) 13.448 0.693 ( 0.000 12.589 8.929) 15.434 1.175 ( 0.000 4.588 21.164) 21.656 1.688 ( -0.000 -0.645 -5.376) 5.415 1.758 ( -0.000 -2.416 -1.984) 3.126 1.842 ( 0.000 3.798 -1.301) 4.014 2.186 ( 0.000 1.763 0.829) 1.948 2.248 ( 0.000 0.202 3.186) 3.192 2.255 ( 0.000 0.356 3.956) 3.972 2.356 ( 0.000 1.060 1.140) 1.556 2.405 ( 0.000 4.290 0.068) 4.291 3.110 ( -0.000 -7.734 -6.190) 9.906 5.991 ( 0.000 0.319 0.807) 0.868 5.995 ( 0.000 0.555 0.745) 0.929 6.015 ( 0.000 0.247 1.495) 1.516 8.999 ( 0.000 0.455 -0.429) 0.625 9.027 ( 0.000 2.385 -0.356) 2.412 9.119 ( 0.000 -0.480 3.472) 3.505 9.571 ( 0.000 -1.085 1.153) 1.583 9.625 ( 0.000 3.225 2.387) 4.012 10.394 ( -0.000 -2.743 -1.061) 2.941 13.472 ( 0.000 1.811 -0.685) 1.936 13.594 ( 0.000 -2.699 6.292) 6.846 16.814 ( -0.000 -0.815 0.146) 0.828 16.839 ( 0.000 1.103 0.489) 1.207 17.097 ( -0.000 -0.136 -0.200) 0.242 17.644 ( -0.000 0.440 -5.821) 5.838 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -1.409 7.804 10.270) 12.976 0.933 ( -2.223 8.595 9.274) 12.838 1.467 ( -2.901 6.380 16.326) 17.767 1.621 ( -0.882 -0.383 -5.415) 5.500 1.705 ( -0.336 -3.135 -2.298) 3.902 1.872 ( 0.740 4.094 -0.699) 4.218 2.211 ( -1.054 1.402 -0.825) 1.939 2.276 ( -0.950 -1.362 1.854) 2.489 2.298 ( -0.937 -0.811 3.360) 3.581 2.406 ( -0.413 3.297 1.933) 3.844 2.453 ( 0.319 4.520 -0.280) 4.540 2.914 ( 3.763 -9.879 -6.864) 12.605 6.005 ( 0.093 0.414 0.870) 0.968 6.011 ( -0.261 0.445 0.870) 1.011 6.033 ( 0.209 0.268 1.270) 1.314 8.998 ( -0.055 0.480 -0.618) 0.784 9.042 ( 1.205 1.501 0.249) 1.941 9.160 ( -3.752 -0.559 0.892) 3.897 9.576 ( -0.202 -1.009 1.426) 1.758 9.702 ( 1.733 5.242 4.575) 7.171 10.336 ( 0.657 -3.759 -1.911) 4.268 13.490 ( -0.204 2.410 -0.787) 2.544 13.625 ( 1.400 -3.012 6.423) 7.231 16.809 ( 0.046 -0.810 0.508) 0.957 16.858 ( 1.458 1.823 1.323) 2.684 17.093 ( 0.048 -0.127 -0.133) 0.190 17.584 ( -2.500 -0.585 -7.061) 7.513 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.194 7.069 7.879) 10.587 1.114 ( 0.251 2.217 8.857) 9.134 1.534 ( -0.754 -0.056 -5.733) 5.782 1.647 ( -0.562 -2.954 -2.222) 3.738 1.795 ( -7.366 8.251 10.720) 15.403 1.898 ( 1.428 2.680 0.800) 3.140 2.223 ( -2.277 0.490 -2.252) 3.240 2.283 ( -1.930 -2.530 0.815) 3.285 2.328 ( -0.074 -0.828 1.993) 2.160 2.439 ( 2.625 3.922 -3.355) 5.791 2.499 ( -0.135 2.862 1.712) 3.338 2.680 ( 5.070 -9.725 -3.802) 11.608 6.016 ( 0.308 0.276 0.733) 0.842 6.028 ( -0.187 0.274 0.911) 0.970 6.043 ( 0.538 0.135 0.801) 0.974 8.998 ( -0.318 0.316 -0.646) 0.787 9.043 ( 1.449 0.402 0.894) 1.749 9.200 ( -4.971 -0.075 -2.239) 5.453 9.582 ( 0.201 -0.642 1.313) 1.475 9.796 ( 3.793 4.758 6.758) 9.094 10.261 ( -0.080 -3.521 -2.881) 4.550 13.509 ( -0.325 1.866 -0.737) 2.033 13.640 ( 2.770 -2.141 5.665) 6.660 16.806 ( 0.353 -0.552 0.762) 1.005 16.874 ( 2.803 1.470 2.518) 4.045 17.091 ( 0.047 -0.072 -0.055) 0.102 17.535 ( -5.249 -0.767 -7.805) 9.438 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 4.059 -0.000 4.059) 5.740 1.165 ( 5.272 0.000 5.272) 7.455 1.501 ( -4.000 0.000 -4.000) 5.657 1.616 ( -1.521 -0.000 -1.521) 2.152 1.905 ( 0.755 0.000 0.755) 1.068 2.006 ( 0.251 0.000 0.251) 0.355 2.217 ( -2.656 -0.000 -2.656) 3.755 2.297 ( 0.391 -0.000 0.391) 0.553 2.300 ( -1.199 0.000 -1.199) 1.695 2.397 ( -0.298 0.000 -0.298) 0.421 2.551 ( 1.626 0.000 1.626) 2.299 2.556 ( 1.897 -0.000 1.897) 2.682 6.020 ( 0.526 -0.000 0.526) 0.743 6.038 ( 0.457 0.000 0.457) 0.646 6.043 ( 0.582 0.000 0.582) 0.822 8.998 ( -0.541 -0.000 -0.541) 0.765 9.042 ( 1.209 0.000 1.209) 1.709 9.215 ( -4.243 0.000 -4.243) 6.001 9.585 ( 0.824 0.000 0.824) 1.165 9.847 ( 6.592 0.000 6.592) 9.323 10.219 ( -2.392 0.000 -2.392) 3.383 13.518 ( -0.536 0.000 -0.536) 0.759 13.644 ( 4.295 0.000 4.295) 6.075 16.805 ( 0.681 0.000 0.681) 0.963 16.881 ( 3.251 -0.000 3.251) 4.598 17.090 ( 0.008 0.000 0.008) 0.012 17.515 ( -7.284 0.000 -7.284) 10.301 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 0.000 5.396 12.362) 13.488 0.919 ( 0.000 9.089 11.020) 14.285 1.555 ( -0.000 -0.615 -6.143) 6.174 1.614 ( 0.000 0.389 15.954) 15.959 1.692 ( -0.000 -1.200 -4.121) 4.292 1.795 ( 0.000 5.738 -1.246) 5.871 2.196 ( -0.000 -0.502 0.150) 0.524 2.317 ( 0.000 -1.661 2.744) 3.207 2.341 ( 0.000 -0.610 3.407) 3.462 2.391 ( 0.000 3.179 1.836) 3.671 2.403 ( 0.000 3.198 -0.148) 3.202 2.948 ( -0.000 -6.986 -8.331) 10.873 6.013 ( 0.000 0.266 1.090) 1.122 6.015 ( 0.000 0.388 1.018) 1.090 6.050 ( 0.000 -0.173 1.480) 1.490 8.985 ( -0.000 0.306 -0.731) 0.793 9.012 ( 0.000 2.461 -0.844) 2.602 9.198 ( 0.000 -3.115 3.289) 4.530 9.603 ( 0.000 -0.796 1.506) 1.704 9.685 ( 0.000 5.806 2.814) 6.452 10.371 ( -0.000 -3.906 -0.971) 4.025 13.458 ( 0.000 1.592 -0.587) 1.697 13.758 ( 0.000 -3.990 7.855) 8.810 16.825 ( 0.000 -0.269 0.840) 0.882 16.850 ( 0.000 2.143 0.520) 2.205 17.094 ( -0.000 -0.102 -0.101) 0.144 17.484 ( -0.000 0.225 -8.092) 8.095 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 1.308 5.848 10.699) 12.263 1.156 ( -3.299 6.100 10.272) 12.394 1.477 ( 0.541 -0.884 -5.585) 5.680 1.629 ( 0.159 -1.003 -4.615) 4.726 1.752 ( -3.218 5.251 1.090) 6.254 1.894 ( -0.869 2.316 8.894) 9.231 2.186 ( -1.134 -1.159 -1.132) 1.977 2.318 ( -0.179 -2.616 1.958) 3.272 2.366 ( 0.627 -0.797 2.117) 2.347 2.405 ( 2.441 2.190 -1.549) 3.627 2.470 ( -1.665 3.704 1.570) 4.354 2.761 ( 2.390 -7.246 -6.679) 10.140 6.025 ( 0.317 0.268 0.911) 1.001 6.033 ( -0.330 0.325 0.998) 1.101 6.060 ( 0.327 -0.324 0.992) 1.094 8.982 ( -0.416 0.231 -0.743) 0.882 9.033 ( -0.018 2.708 -0.819) 2.829 9.185 ( -0.557 -3.696 1.233) 3.936 9.610 ( 0.488 -0.581 1.417) 1.607 9.806 ( -0.681 7.347 4.232) 8.506 10.296 ( 1.285 -5.465 -1.640) 5.849 13.475 ( -0.451 1.995 -0.502) 2.106 13.779 ( 2.210 -4.449 6.694) 8.336 16.829 ( 1.378 0.253 1.217) 1.856 16.896 ( -0.588 2.477 2.314) 3.441 17.091 ( 0.035 -0.096 -0.039) 0.109 17.395 ( -2.336 -0.578 -9.244) 9.552 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 2.861 3.689 8.286) 9.511 1.296 ( 2.934 -1.514 6.073) 6.912 1.419 ( -2.137 0.662 -3.223) 3.924 1.572 ( -0.225 0.681 -4.261) 4.321 1.850 ( -5.717 4.074 -2.565) 7.474 2.024 ( -0.664 0.712 6.688) 6.758 2.174 ( -2.006 -1.294 -1.646) 2.900 2.291 ( 3.002 -2.717 -4.217) 5.846 2.325 ( 0.514 -0.593 2.194) 2.330 2.396 ( 1.266 0.708 0.566) 1.557 2.540 ( -0.856 3.141 1.448) 3.563 2.623 ( 1.942 -4.034 -1.973) 4.892 6.032 ( 0.504 0.109 0.623) 0.809 6.049 ( -0.068 0.077 0.801) 0.807 6.057 ( 0.649 -0.398 0.416) 0.867 8.983 ( -0.807 0.030 -0.573) 0.991 9.053 ( 0.512 2.287 0.003) 2.344 9.161 ( -1.294 -2.694 -1.027) 3.160 9.609 ( 1.292 -0.150 0.907) 1.586 9.942 ( 0.318 5.165 5.827) 7.793 10.193 ( 0.939 -4.768 -3.179) 5.807 13.497 ( -0.727 1.392 -0.346) 1.608 13.763 ( 4.102 -3.232 4.577) 6.944 16.826 ( 2.248 0.828 0.857) 2.544 16.956 ( 0.763 -0.035 5.009) 5.067 17.090 ( 0.029 -0.041 -0.004) 0.050 17.332 ( -6.031 0.845 -9.707) 11.459 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 7.476 -5.991 2.266) 9.844 1.236 ( 7.488 -1.431 1.321) 7.737 1.462 ( -5.430 0.491 0.105) 5.454 1.578 ( -1.681 3.621 -1.280) 4.193 1.880 ( -0.999 -4.262 -2.490) 5.036 1.969 ( 5.626 -4.751 -0.875) 7.415 2.175 ( -2.166 -0.324 -1.085) 2.444 2.248 ( 0.970 3.216 -0.905) 3.479 2.356 ( 1.959 -0.065 1.342) 2.375 2.430 ( -5.850 1.187 1.827) 6.243 2.553 ( 1.874 -3.436 -0.475) 3.943 2.602 ( -0.405 5.372 1.228) 5.525 6.030 ( 0.698 -0.086 0.355) 0.788 6.042 ( 0.918 -0.632 -0.005) 1.114 6.057 ( 0.378 -0.031 0.397) 0.549 8.988 ( -1.005 -0.213 -0.287) 1.066 9.074 ( 0.717 0.935 1.725) 2.090 9.132 ( -1.107 -0.755 -2.983) 3.270 9.599 ( 1.787 0.273 0.325) 1.837 9.971 ( 5.188 -6.283 3.727) 8.960 10.166 ( -3.231 5.034 -1.955) 6.293 13.510 ( -0.948 -0.356 -0.159) 1.025 13.723 ( 5.624 -0.550 2.134) 6.040 16.818 ( 2.167 0.999 0.361) 2.414 16.967 ( 2.392 -3.580 3.461) 5.524 17.090 ( -0.012 0.032 0.013) 0.036 17.353 ( -8.828 3.446 -5.570) 10.992 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 10.367 -7.871 -0.000) 13.017 1.107 ( 8.199 -6.331 -0.000) 10.359 1.538 ( -6.102 0.832 0.000) 6.159 1.638 ( -2.236 3.760 -0.000) 4.375 1.696 ( 12.724 -7.214 -0.000) 14.626 1.915 ( -1.180 -4.465 0.000) 4.618 2.191 ( -2.146 0.016 0.000) 2.146 2.266 ( 1.212 2.674 -0.000) 2.936 2.325 ( 3.626 0.301 -0.000) 3.638 2.480 ( 2.695 -4.156 0.000) 4.953 2.487 ( -3.101 -3.651 0.000) 4.790 2.741 ( -5.657 10.748 -0.000) 12.146 6.023 ( 0.811 -0.225 -0.000) 0.841 6.023 ( 1.024 -0.644 -0.000) 1.209 6.050 ( 0.890 -0.247 -0.000) 0.924 8.994 ( -0.938 -0.385 0.000) 1.014 9.077 ( -0.486 -2.997 0.000) 3.036 9.123 ( 0.913 3.205 -0.000) 3.332 9.584 ( 1.783 0.602 -0.000) 1.882 9.843 ( 5.178 -7.711 0.000) 9.288 10.260 ( -2.711 5.604 -0.000) 6.225 13.506 ( -1.036 -2.192 0.000) 2.424 13.676 ( 6.521 2.202 -0.000) 6.883 16.810 ( 1.386 0.870 -0.000) 1.636 16.917 ( 1.937 -3.599 0.000) 4.087 17.091 ( -0.068 0.092 -0.000) 0.115 17.460 ( -8.395 2.823 0.000) 8.857 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 0.000 3.703 11.587) 12.164 1.174 ( 0.000 6.631 11.447) 13.229 1.433 ( -0.000 -0.708 -4.238) 4.296 1.569 ( -0.000 0.654 -6.873) 6.904 1.623 ( -0.000 5.264 -7.184) 8.906 2.042 ( 0.000 -2.205 15.203) 15.362 2.197 ( -0.000 -2.623 -0.005) 2.623 2.366 ( 0.000 -1.330 1.622) 2.098 2.396 ( -0.000 -0.378 -0.767) 0.855 2.402 ( 0.000 -0.090 2.052) 2.054 2.426 ( 0.000 3.791 1.049) 3.933 2.742 ( -0.000 -3.530 -9.607) 10.235 6.036 ( 0.000 0.230 0.825) 0.857 6.037 ( 0.000 0.263 0.784) 0.827 6.078 ( 0.000 -0.526 0.901) 1.043 8.970 ( -0.000 0.085 -0.543) 0.550 8.994 ( 0.000 2.147 -0.642) 2.241 9.257 ( -0.000 -5.082 1.906) 5.428 9.632 ( 0.000 -0.212 1.010) 1.032 9.741 ( 0.000 7.855 1.930) 8.088 10.353 ( -0.000 -4.748 -0.616) 4.788 13.447 ( 0.000 1.567 -0.348) 1.605 13.919 ( 0.000 -4.831 5.774) 7.528 16.852 ( 0.000 1.724 1.519) 2.298 16.860 ( 0.000 3.011 0.338) 3.030 17.093 ( -0.000 -0.091 0.001) 0.091 17.307 ( -0.000 -1.796 -6.911) 7.141 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 1.482 3.028 9.258) 9.853 1.366 ( -0.744 3.768 6.026) 7.146 1.386 ( 1.227 -0.869 -0.734) 1.673 1.496 ( 0.871 2.267 -6.849) 7.267 1.655 ( -7.569 7.264 -5.641) 11.911 2.142 ( 1.131 -4.207 8.984) 9.985 2.169 ( -1.116 -2.589 0.543) 2.871 2.317 ( 2.335 -4.751 -4.741) 7.106 2.365 ( 2.000 0.110 1.422) 2.457 2.416 ( 1.146 0.012 0.762) 1.376 2.495 ( -2.074 3.839 0.582) 4.402 2.632 ( 0.204 -1.356 -3.950) 4.182 6.041 ( 0.441 0.189 0.408) 0.630 6.051 ( -0.373 0.319 0.458) 0.672 6.075 ( 0.391 -0.762 0.360) 0.929 8.969 ( -0.629 -0.003 -0.332) 0.711 9.017 ( -0.103 2.862 -0.439) 2.897 9.207 ( 0.605 -5.096 0.547) 5.161 9.633 ( 1.230 0.004 0.573) 1.357 9.876 ( -2.875 8.804 1.752) 9.425 10.268 ( 2.191 -6.792 -0.722) 7.173 13.468 ( -0.555 1.886 -0.177) 1.974 13.895 ( 2.650 -5.228 2.957) 6.565 16.852 ( 3.850 2.355 0.583) 4.551 16.968 ( -5.563 3.884 3.625) 7.692 17.091 ( 0.018 -0.116 0.055) 0.130 17.202 ( -0.166 -3.184 -6.825) 7.533 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 3.645 -3.252 -0.000) 4.885 1.333 ( 7.048 0.972 -0.000) 7.115 1.406 ( -3.208 0.309 0.000) 3.223 1.505 ( -1.012 4.500 -0.000) 4.613 1.803 ( -9.405 3.712 0.000) 10.111 2.097 ( 4.340 -6.255 0.000) 7.613 2.175 ( -0.556 -3.267 0.000) 3.314 2.215 ( 0.743 1.421 -0.000) 1.603 2.373 ( -0.954 1.349 -0.000) 1.652 2.396 ( 2.479 -0.124 -0.000) 2.482 2.558 ( -1.188 3.236 -0.000) 3.447 2.595 ( 0.579 -2.091 0.000) 2.170 6.039 ( 0.589 0.112 -0.000) 0.600 6.060 ( -0.106 0.198 -0.000) 0.224 6.061 ( 0.737 -0.860 0.000) 1.133 8.976 ( -1.009 -0.123 0.000) 1.017 9.051 ( -0.060 3.443 -0.000) 3.444 9.151 ( 0.268 -4.227 0.000) 4.236 9.619 ( 1.837 0.150 -0.000) 1.843 10.025 ( -3.905 8.313 -0.000) 9.184 10.140 ( 4.171 -8.182 0.000) 9.184 13.493 ( -0.852 1.275 -0.000) 1.534 13.818 ( 4.571 -3.606 -0.000) 5.822 16.837 ( 3.466 1.821 -0.000) 3.915 17.075 ( 2.440 -5.365 0.000) 5.894 17.089 ( -0.071 0.104 -0.000) 0.126 17.156 ( -9.189 5.530 0.000) 10.725 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -0.000 -0.509 0.000) 0.509 1.397 ( 0.000 4.129 0.000) 4.129 1.399 ( 0.000 3.659 0.000) 3.659 1.401 ( 0.000 0.531 -0.000) 0.531 1.447 ( 0.000 7.364 -0.000) 7.364 2.197 ( -0.000 -3.398 0.000) 3.398 2.314 ( -0.000 -7.226 0.000) 7.226 2.329 ( -0.000 -3.952 -0.000) 3.952 2.386 ( 0.000 0.252 0.000) 0.252 2.429 ( -0.000 -0.010 0.000) 0.010 2.435 ( 0.000 4.101 -0.000) 4.101 2.593 ( 0.000 2.039 -0.000) 2.039 6.045 ( 0.000 0.219 0.000) 0.219 6.046 ( 0.000 0.225 0.000) 0.225 6.088 ( -0.000 -0.670 0.000) 0.670 8.964 ( -0.000 -0.006 0.000) 0.006 8.986 ( 0.000 1.987 0.000) 1.987 9.279 ( -0.000 -5.787 0.000) 5.787 9.644 ( 0.000 0.059 0.000) 0.059 9.764 ( 0.000 8.603 0.000) 8.603 10.346 ( -0.000 -5.076 0.000) 5.076 13.443 ( 0.000 1.573 0.000) 1.573 13.988 ( -0.000 -5.146 0.000) 5.146 16.864 ( 0.000 3.350 0.000) 3.350 16.876 ( 0.000 3.782 0.000) 3.782 17.093 ( -0.000 -0.071 0.000) 0.071 17.218 ( -0.000 -3.898 0.000) 3.898 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 0.000 4.728 8.490) 9.718 1.310 ( -0.000 3.944 9.749) 10.517 1.417 ( -0.000 -0.645 -3.962) 4.014 1.570 ( 0.000 -1.086 -3.947) 4.093 1.761 ( -0.000 5.914 -6.318) 8.654 2.013 ( -0.000 0.631 9.244) 9.265 2.149 ( 0.000 -1.002 -1.427) 1.744 2.295 ( -0.000 -4.409 -0.046) 4.409 2.395 ( -0.000 -0.321 -3.012) 3.029 2.398 ( -0.000 -0.194 2.585) 2.592 2.522 ( 0.000 4.176 1.022) 4.299 2.646 ( -0.000 -4.550 -3.400) 5.680 6.041 ( -0.000 0.056 0.747) 0.749 6.044 ( 0.000 0.578 0.790) 0.979 6.066 ( -0.000 -0.422 0.436) 0.607 8.973 ( -0.000 0.148 -0.778) 0.792 9.061 ( -0.000 3.667 -0.748) 3.743 9.144 ( 0.000 -4.759 0.755) 4.819 9.626 ( -0.000 -0.340 1.600) 1.636 9.940 ( 0.000 9.333 3.206) 9.868 10.209 ( -0.000 -7.703 -1.736) 7.896 13.489 ( -0.000 1.655 -0.483) 1.724 13.814 ( 0.000 -3.247 5.059) 6.011 16.870 ( -0.000 -0.539 3.988) 4.024 16.954 ( 0.000 5.077 1.245) 5.228 17.090 ( -0.000 -0.066 -0.008) 0.067 17.253 ( -0.000 -3.131 -9.431) 9.937 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 1.737 0.000 1.737) 2.457 1.370 ( 3.199 0.000 3.199) 4.524 1.411 ( 3.491 -0.000 3.491) 4.937 1.532 ( -1.928 -0.000 -1.928) 2.726 1.757 ( -6.243 0.000 -6.243) 8.828 2.087 ( 2.844 0.000 2.844) 4.021 2.139 ( -0.709 0.000 -0.709) 1.003 2.238 ( -1.766 -0.000 -1.766) 2.497 2.370 ( 1.914 0.000 1.914) 2.706 2.417 ( 0.779 0.000 0.779) 1.102 2.575 ( -0.225 0.000 -0.224) 0.317 2.581 ( -0.550 -0.000 -0.550) 0.778 6.045 ( 0.490 -0.000 0.490) 0.693 6.058 ( 0.288 0.000 0.288) 0.407 6.061 ( 0.098 -0.000 0.098) 0.139 8.969 ( -0.486 0.000 -0.486) 0.688 9.090 ( 0.679 -0.000 0.679) 0.960 9.108 ( -0.919 0.000 -0.919) 1.299 9.633 ( 0.982 0.000 0.982) 1.389 10.058 ( 2.502 0.000 2.502) 3.539 10.108 ( -1.858 0.000 -1.858) 2.627 13.496 ( -0.306 0.000 -0.306) 0.433 13.823 ( 2.625 0.000 2.625) 3.712 16.890 ( 3.470 0.000 3.470) 4.907 17.013 ( 1.876 0.000 1.876) 2.653 17.090 ( 0.005 0.000 0.005) 0.007 17.157 ( -7.447 -0.000 -7.447) 10.532 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) 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 5.87e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -0.000 -0.241 0.000) 0.241 1.411 ( 0.000 0.255 0.000) 0.255 1.485 ( 0.000 2.947 -0.000) 2.947 1.488 ( 0.000 2.822 0.000) 2.822 1.615 ( 0.000 5.572 -0.000) 5.572 2.132 ( -0.000 -1.489 0.000) 1.489 2.168 ( -0.000 -4.780 0.000) 4.780 2.229 ( -0.000 -3.632 0.000) 3.632 2.391 ( 0.000 0.150 0.000) 0.150 2.429 ( -0.000 -0.006 0.000) 0.006 2.531 ( 0.000 4.051 0.000) 4.051 2.598 ( -0.000 -1.572 0.000) 1.572 6.051 ( 0.000 0.138 0.000) 0.138 6.054 ( 0.000 0.555 0.000) 0.555 6.070 ( -0.000 -0.832 -0.000) 0.832 8.964 ( -0.000 -0.004 0.000) 0.004 9.051 ( 0.000 3.764 0.000) 3.764 9.153 ( -0.000 -5.217 0.000) 5.217 9.645 ( 0.000 0.037 0.000) 0.037 9.977 ( 0.000 9.888 0.000) 9.888 10.188 ( -0.000 -8.603 0.000) 8.603 13.484 ( 0.000 1.506 0.000) 1.506 13.875 ( -0.000 -3.584 0.000) 3.584 16.953 ( 0.000 2.264 0.000) 2.264 16.968 ( 0.000 5.658 0.000) 5.658 17.091 ( -0.000 -0.102 0.000) 0.102 17.103 ( -0.000 -5.993 0.000) 5.993 =================== 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 3/27000 10.0 151.721 151.721 151.721 -0.000 -0.000 0.000 3/27000 20.0 18.698 18.698 18.698 -0.000 -0.000 0.000 3/27000 30.0 9.102 9.102 9.102 -0.000 -0.000 0.000 3/27000 40.0 6.386 6.386 6.386 -0.000 -0.000 0.000 3/27000 50.0 5.150 5.150 5.150 -0.000 -0.000 0.000 3/27000 60.0 4.448 4.448 4.448 -0.000 -0.000 0.000 3/27000 70.0 3.988 3.988 3.988 -0.000 -0.000 0.000 3/27000 80.0 3.657 3.657 3.657 -0.000 -0.000 0.000 3/27000 90.0 3.404 3.404 3.404 -0.000 -0.000 0.000 3/27000 100.0 3.201 3.201 3.201 -0.000 -0.000 0.000 3/27000 110.0 3.032 3.032 3.032 -0.000 -0.000 0.000 3/27000 120.0 2.888 2.888 2.888 -0.000 -0.000 0.000 3/27000 130.0 2.762 2.762 2.762 -0.000 -0.000 0.000 3/27000 140.0 2.649 2.649 2.649 -0.000 -0.000 0.000 3/27000 150.0 2.548 2.548 2.548 -0.000 -0.000 0.000 3/27000 160.0 2.455 2.455 2.455 -0.000 -0.000 0.000 3/27000 170.0 2.370 2.370 2.370 -0.000 -0.000 0.000 3/27000 180.0 2.290 2.290 2.290 -0.000 -0.000 0.000 3/27000 190.0 2.217 2.217 2.217 -0.000 -0.000 0.000 3/27000 200.0 2.147 2.147 2.147 -0.000 -0.000 0.000 3/27000 210.0 2.082 2.082 2.082 -0.000 -0.000 0.000 3/27000 220.0 2.021 2.021 2.021 -0.000 -0.000 0.000 3/27000 230.0 1.963 1.963 1.963 -0.000 -0.000 0.000 3/27000 240.0 1.908 1.908 1.908 -0.000 -0.000 0.000 3/27000 250.0 1.856 1.856 1.856 -0.000 -0.000 0.000 3/27000 260.0 1.807 1.807 1.807 -0.000 -0.000 0.000 3/27000 270.0 1.760 1.760 1.760 -0.000 -0.000 0.000 3/27000 280.0 1.715 1.715 1.715 -0.000 -0.000 0.000 3/27000 290.0 1.672 1.672 1.672 -0.000 -0.000 0.000 3/27000 300.0 1.632 1.632 1.632 -0.000 -0.000 0.000 3/27000 310.0 1.593 1.593 1.593 -0.000 -0.000 0.000 3/27000 320.0 1.556 1.556 1.556 -0.000 -0.000 0.000 3/27000 330.0 1.520 1.520 1.520 -0.000 -0.000 0.000 3/27000 340.0 1.487 1.487 1.487 -0.000 -0.000 0.000 3/27000 350.0 1.454 1.454 1.454 -0.000 -0.000 0.000 3/27000 360.0 1.423 1.423 1.423 -0.000 -0.000 0.000 3/27000 370.0 1.393 1.393 1.393 -0.000 -0.000 0.000 3/27000 380.0 1.364 1.364 1.364 -0.000 -0.000 0.000 3/27000 390.0 1.336 1.336 1.336 -0.000 -0.000 0.000 3/27000 400.0 1.310 1.310 1.310 -0.000 -0.000 0.000 3/27000 410.0 1.284 1.284 1.284 -0.000 -0.000 0.000 3/27000 420.0 1.260 1.260 1.260 -0.000 -0.000 0.000 3/27000 430.0 1.236 1.236 1.236 -0.000 -0.000 0.000 3/27000 440.0 1.213 1.213 1.213 -0.000 -0.000 0.000 3/27000 450.0 1.191 1.191 1.191 -0.000 -0.000 0.000 3/27000 460.0 1.170 1.170 1.170 -0.000 -0.000 0.000 3/27000 470.0 1.149 1.149 1.149 -0.000 -0.000 0.000 3/27000 480.0 1.129 1.129 1.129 -0.000 -0.000 0.000 3/27000 490.0 1.110 1.110 1.110 -0.000 -0.000 0.000 3/27000 500.0 1.091 1.091 1.091 -0.000 -0.000 0.000 3/27000 510.0 1.073 1.073 1.073 -0.000 -0.000 0.000 3/27000 520.0 1.056 1.056 1.056 -0.000 -0.000 0.000 3/27000 530.0 1.039 1.039 1.039 -0.000 -0.000 0.000 3/27000 540.0 1.023 1.023 1.023 -0.000 -0.000 0.000 3/27000 550.0 1.007 1.007 1.007 -0.000 -0.000 0.000 3/27000 560.0 0.991 0.991 0.991 -0.000 -0.000 0.000 3/27000 570.0 0.977 0.977 0.977 -0.000 -0.000 0.000 3/27000 580.0 0.962 0.962 0.962 -0.000 -0.000 0.000 3/27000 590.0 0.948 0.948 0.948 -0.000 -0.000 0.000 3/27000 600.0 0.934 0.934 0.934 -0.000 -0.000 0.000 3/27000 610.0 0.921 0.921 0.921 -0.000 -0.000 0.000 3/27000 620.0 0.908 0.908 0.908 -0.000 -0.000 0.000 3/27000 630.0 0.896 0.896 0.896 -0.000 -0.000 0.000 3/27000 640.0 0.883 0.883 0.883 -0.000 -0.000 0.000 3/27000 650.0 0.871 0.871 0.871 -0.000 -0.000 0.000 3/27000 660.0 0.860 0.860 0.860 -0.000 -0.000 0.000 3/27000 670.0 0.849 0.849 0.849 -0.000 -0.000 0.000 3/27000 680.0 0.838 0.838 0.838 -0.000 -0.000 0.000 3/27000 690.0 0.827 0.827 0.827 -0.000 -0.000 0.000 3/27000 700.0 0.816 0.816 0.816 -0.000 -0.000 0.000 3/27000 710.0 0.806 0.806 0.806 -0.000 -0.000 0.000 3/27000 720.0 0.796 0.796 0.796 -0.000 -0.000 0.000 3/27000 730.0 0.787 0.787 0.787 -0.000 -0.000 0.000 3/27000 740.0 0.777 0.777 0.777 -0.000 -0.000 0.000 3/27000 750.0 0.768 0.768 0.768 -0.000 -0.000 0.000 3/27000 760.0 0.759 0.759 0.759 -0.000 -0.000 0.000 3/27000 770.0 0.750 0.750 0.750 -0.000 -0.000 0.000 3/27000 780.0 0.742 0.742 0.742 -0.000 -0.000 0.000 3/27000 790.0 0.733 0.733 0.733 -0.000 -0.000 0.000 3/27000 800.0 0.725 0.725 0.725 -0.000 -0.000 0.000 3/27000 810.0 0.717 0.717 0.717 -0.000 -0.000 0.000 3/27000 820.0 0.709 0.709 0.709 -0.000 -0.000 0.000 3/27000 830.0 0.701 0.701 0.701 -0.000 -0.000 0.000 3/27000 840.0 0.694 0.694 0.694 -0.000 -0.000 0.000 3/27000 850.0 0.686 0.686 0.686 -0.000 -0.000 0.000 3/27000 860.0 0.679 0.679 0.679 -0.000 -0.000 0.000 3/27000 870.0 0.672 0.672 0.672 -0.000 -0.000 0.000 3/27000 880.0 0.665 0.665 0.665 -0.000 -0.000 0.000 3/27000 890.0 0.658 0.658 0.658 -0.000 -0.000 0.000 3/27000 900.0 0.652 0.652 0.652 -0.000 -0.000 0.000 3/27000 910.0 0.645 0.645 0.645 -0.000 -0.000 0.000 3/27000 920.0 0.639 0.639 0.639 -0.000 -0.000 0.000 3/27000 930.0 0.633 0.633 0.633 -0.000 -0.000 0.000 3/27000 940.0 0.626 0.626 0.626 -0.000 -0.000 0.000 3/27000 950.0 0.620 0.620 0.620 -0.000 -0.000 0.000 3/27000 960.0 0.614 0.614 0.614 -0.000 -0.000 0.000 3/27000 970.0 0.609 0.609 0.609 -0.000 -0.000 0.000 3/27000 980.0 0.603 0.603 0.603 -0.000 -0.000 0.000 3/27000 990.0 0.597 0.597 0.597 -0.000 -0.000 0.000 3/27000 1000.0 0.592 0.592 0.592 -0.000 -0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:47:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|