----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:08:33]------------------------- 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 4.363222445000000 4.363222445000000 b 4.363222445000000 0.000000000000000 4.363222445000000 c 4.363222445000000 4.363222445000000 0.000000000000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 *3 H 0.18874391267447 0.81125608732553 0.81125608732553 1.008 4 H 0.81125608732553 0.18874391267447 0.81125608732553 1.008 5 H 0.18874391267447 0.18874391267447 0.81125608732553 1.008 6 H 0.81125608732553 0.18874391267447 0.18874391267447 1.008 7 H 0.18874391267447 0.81125608732553 0.18874391267447 1.008 8 H 0.81125608732553 0.81125608732553 0.18874391267447 1.008 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.726444890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.726444890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.726444890000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *9 H 0.81125608732553 0.00000000000000 0.00000000000000 1.008 > 3 10 H 0.50000000000000 0.31125608732553 0.00000000000000 1.008 > 4 11 H 0.50000000000000 0.00000000000000 0.68874391267447 1.008 > 5 12 H 0.18874391267447 0.00000000000000 0.00000000000000 1.008 > 6 13 H 0.50000000000000 0.68874391267447 0.00000000000000 1.008 > 7 14 H 0.00000000000000 0.00000000000000 0.81125608732553 1.008 > 8 15 H 0.81125608732553 0.50000000000000 0.50000000000000 1.008 > 3 16 H 0.50000000000000 0.81125608732553 0.50000000000000 1.008 > 4 17 H 0.50000000000000 0.50000000000000 0.18874391267447 1.008 > 5 18 H 0.18874391267447 0.50000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.18874391267447 0.50000000000000 1.008 > 7 20 H 0.00000000000000 0.50000000000000 0.31125608732553 1.008 > 8 21 H 0.31125608732553 0.00000000000000 0.50000000000000 1.008 > 3 22 H 0.00000000000000 0.31125608732553 0.50000000000000 1.008 > 4 23 H 0.00000000000000 0.00000000000000 0.18874391267447 1.008 > 5 24 H 0.68874391267447 0.00000000000000 0.50000000000000 1.008 > 6 25 H 0.00000000000000 0.68874391267447 0.50000000000000 1.008 > 7 26 H 0.50000000000000 0.00000000000000 0.31125608732553 1.008 > 8 27 H 0.31125608732553 0.50000000000000 0.00000000000000 1.008 > 3 28 H 0.00000000000000 0.81125608732553 0.00000000000000 1.008 > 4 29 H 0.00000000000000 0.50000000000000 0.68874391267447 1.008 > 5 30 H 0.68874391267447 0.50000000000000 0.00000000000000 1.008 > 6 31 H 0.00000000000000 0.18874391267447 0.00000000000000 1.008 > 7 32 H 0.50000000000000 0.50000000000000 0.81125608732553 1.008 > 8 *33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.726444890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.726444890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.726444890000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *9 H 0.81125608732553 0.00000000000000 0.00000000000000 1.008 > 3 10 H 0.50000000000000 0.31125608732553 0.00000000000000 1.008 > 4 11 H 0.50000000000000 0.00000000000000 0.68874391267447 1.008 > 5 12 H 0.18874391267447 0.00000000000000 0.00000000000000 1.008 > 6 13 H 0.50000000000000 0.68874391267447 0.00000000000000 1.008 > 7 14 H 0.00000000000000 0.00000000000000 0.81125608732553 1.008 > 8 15 H 0.81125608732553 0.50000000000000 0.50000000000000 1.008 > 3 16 H 0.50000000000000 0.81125608732553 0.50000000000000 1.008 > 4 17 H 0.50000000000000 0.50000000000000 0.18874391267447 1.008 > 5 18 H 0.18874391267447 0.50000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.18874391267447 0.50000000000000 1.008 > 7 20 H 0.00000000000000 0.50000000000000 0.31125608732553 1.008 > 8 21 H 0.31125608732553 0.00000000000000 0.50000000000000 1.008 > 3 22 H 0.00000000000000 0.31125608732553 0.50000000000000 1.008 > 4 23 H 0.00000000000000 0.00000000000000 0.18874391267447 1.008 > 5 24 H 0.68874391267447 0.00000000000000 0.50000000000000 1.008 > 6 25 H 0.00000000000000 0.68874391267447 0.50000000000000 1.008 > 7 26 H 0.50000000000000 0.00000000000000 0.31125608732553 1.008 > 8 27 H 0.31125608732553 0.50000000000000 0.00000000000000 1.008 > 3 28 H 0.00000000000000 0.81125608732553 0.00000000000000 1.008 > 4 29 H 0.00000000000000 0.50000000000000 0.68874391267447 1.008 > 5 30 H 0.68874391267447 0.50000000000000 0.00000000000000 1.008 > 6 31 H 0.00000000000000 0.18874391267447 0.00000000000000 1.008 > 7 32 H 0.50000000000000 0.50000000000000 0.81125608732553 1.008 > 8 *33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9359637 0.0000000 0.0000000 0.0000000 2.9359637 0.0000000 0.0000000 0.0000000 2.9359637 -------------------------- Born effective charges -------------------------- 1 Cs 1.1918064 0.0000000 0.0000000 0.0000000 1.1918064 0.0000000 0.0000000 0.0000000 1.1918064 2 Cs 1.1918064 0.0000000 0.0000000 0.0000000 1.1918064 0.0000000 0.0000000 0.0000000 1.1918064 3 H -0.9696036 0.0000000 0.0000000 0.0000000 0.0599545 0.0000000 0.0000000 0.0000000 0.0599545 4 H 0.0599545 0.0000000 0.0000000 0.0000000 -0.9696036 0.0000000 0.0000000 0.0000000 0.0599545 5 H 0.0599545 0.0000000 0.0000000 0.0000000 0.0599545 0.0000000 0.0000000 0.0000000 -0.9696036 6 H -0.9696036 0.0000000 0.0000000 0.0000000 0.0599545 0.0000000 0.0000000 0.0000000 0.0599545 7 H 0.0599545 0.0000000 0.0000000 0.0000000 -0.9696036 0.0000000 0.0000000 0.0000000 0.0599545 8 H 0.0599545 0.0000000 0.0000000 0.0000000 0.0599545 0.0000000 0.0000000 0.0000000 -0.9696036 9 Pt -0.6842236 0.0000000 0.0000000 0.0000000 -0.6842236 0.0000000 0.0000000 0.0000000 -0.6842236 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:08:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:08:35]------------------------- 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 4.363222445000000 4.363222445000000 b 4.363222445000000 0.000000000000000 4.363222445000000 c 4.363222445000000 4.363222445000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 3 H 0.18874391267447 0.81125608732553 0.81125608732553 1.008 4 H 0.81125608732553 0.18874391267447 0.81125608732553 1.008 5 H 0.18874391267447 0.18874391267447 0.81125608732553 1.008 6 H 0.81125608732553 0.18874391267447 0.18874391267447 1.008 7 H 0.18874391267447 0.81125608732553 0.18874391267447 1.008 8 H 0.81125608732553 0.81125608732553 0.18874391267447 1.008 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.726444890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.726444890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.726444890000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 9 H 0.81125608732553 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.31125608732553 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.68874391267447 1.008 > 11 12 H 0.18874391267447 0.00000000000000 0.00000000000000 1.008 > 12 13 H 0.50000000000000 0.68874391267447 0.00000000000000 1.008 > 13 14 H 0.00000000000000 0.00000000000000 0.81125608732553 1.008 > 14 15 H 0.81125608732553 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.81125608732553 0.50000000000000 1.008 > 10 17 H 0.50000000000000 0.50000000000000 0.18874391267447 1.008 > 11 18 H 0.18874391267447 0.50000000000000 0.50000000000000 1.008 > 12 19 H 0.50000000000000 0.18874391267447 0.50000000000000 1.008 > 13 20 H 0.00000000000000 0.50000000000000 0.31125608732553 1.008 > 14 21 H 0.31125608732553 0.00000000000000 0.50000000000000 1.008 > 9 22 H 0.00000000000000 0.31125608732553 0.50000000000000 1.008 > 10 23 H 0.00000000000000 0.00000000000000 0.18874391267447 1.008 > 11 24 H 0.68874391267447 0.00000000000000 0.50000000000000 1.008 > 12 25 H 0.00000000000000 0.68874391267447 0.50000000000000 1.008 > 13 26 H 0.50000000000000 0.00000000000000 0.31125608732553 1.008 > 14 27 H 0.31125608732553 0.50000000000000 0.00000000000000 1.008 > 9 28 H 0.00000000000000 0.81125608732553 0.00000000000000 1.008 > 10 29 H 0.00000000000000 0.50000000000000 0.68874391267447 1.008 > 11 30 H 0.68874391267447 0.50000000000000 0.00000000000000 1.008 > 12 31 H 0.00000000000000 0.18874391267447 0.00000000000000 1.008 > 13 32 H 0.50000000000000 0.50000000000000 0.81125608732553 1.008 > 14 33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 33 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 33 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9359637 0.0000000 0.0000000 0.0000000 2.9359637 0.0000000 0.0000000 0.0000000 2.9359637 -------------------------- Born effective charges -------------------------- 1 Cs 1.1918064 0.0000000 0.0000000 0.0000000 1.1918064 0.0000000 0.0000000 0.0000000 1.1918064 2 Cs 1.1918064 0.0000000 0.0000000 0.0000000 1.1918064 0.0000000 0.0000000 0.0000000 1.1918064 3 H -0.9696036 0.0000000 0.0000000 0.0000000 0.0599545 0.0000000 0.0000000 0.0000000 0.0599545 4 H 0.0599545 0.0000000 0.0000000 0.0000000 -0.9696036 0.0000000 0.0000000 0.0000000 0.0599545 5 H 0.0599545 0.0000000 0.0000000 0.0000000 0.0599545 0.0000000 0.0000000 0.0000000 -0.9696036 6 H -0.9696036 0.0000000 0.0000000 0.0000000 0.0599545 0.0000000 0.0000000 0.0000000 0.0599545 7 H 0.0599545 0.0000000 0.0000000 0.0000000 -0.9696036 0.0000000 0.0000000 0.0000000 0.0599545 8 H 0.0599545 0.0000000 0.0000000 0.0000000 0.0599545 0.0000000 0.0000000 0.0000000 -0.9696036 9 Pt -0.6842236 0.0000000 0.0000000 0.0000000 -0.6842236 0.0000000 0.0000000 0.0000000 -0.6842236 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000097 (xzy) -0.00000097 (xzy) -0.00000097 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:08:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:08:37]------------------------- 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 4.363222445000000 4.363222445000000 b 4.363222445000000 0.000000000000000 4.363222445000000 c 4.363222445000000 4.363222445000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 3 H 0.18874391267447 0.81125608732553 0.81125608732553 1.008 4 H 0.81125608732553 0.18874391267447 0.81125608732553 1.008 5 H 0.18874391267447 0.18874391267447 0.81125608732553 1.008 6 H 0.81125608732553 0.18874391267447 0.18874391267447 1.008 7 H 0.18874391267447 0.81125608732553 0.18874391267447 1.008 8 H 0.81125608732553 0.81125608732553 0.18874391267447 1.008 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.726444890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.726444890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.726444890000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 9 H 0.81125608732553 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.31125608732553 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.68874391267447 1.008 > 11 12 H 0.18874391267447 0.00000000000000 0.00000000000000 1.008 > 12 13 H 0.50000000000000 0.68874391267447 0.00000000000000 1.008 > 13 14 H 0.00000000000000 0.00000000000000 0.81125608732553 1.008 > 14 15 H 0.81125608732553 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.81125608732553 0.50000000000000 1.008 > 10 17 H 0.50000000000000 0.50000000000000 0.18874391267447 1.008 > 11 18 H 0.18874391267447 0.50000000000000 0.50000000000000 1.008 > 12 19 H 0.50000000000000 0.18874391267447 0.50000000000000 1.008 > 13 20 H 0.00000000000000 0.50000000000000 0.31125608732553 1.008 > 14 21 H 0.31125608732553 0.00000000000000 0.50000000000000 1.008 > 9 22 H 0.00000000000000 0.31125608732553 0.50000000000000 1.008 > 10 23 H 0.00000000000000 0.00000000000000 0.18874391267447 1.008 > 11 24 H 0.68874391267447 0.00000000000000 0.50000000000000 1.008 > 12 25 H 0.00000000000000 0.68874391267447 0.50000000000000 1.008 > 13 26 H 0.50000000000000 0.00000000000000 0.31125608732553 1.008 > 14 27 H 0.31125608732553 0.50000000000000 0.00000000000000 1.008 > 9 28 H 0.00000000000000 0.81125608732553 0.00000000000000 1.008 > 10 29 H 0.00000000000000 0.50000000000000 0.68874391267447 1.008 > 11 30 H 0.68874391267447 0.50000000000000 0.00000000000000 1.008 > 12 31 H 0.00000000000000 0.18874391267447 0.00000000000000 1.008 > 13 32 H 0.50000000000000 0.50000000000000 0.81125608732553 1.008 > 14 33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 33 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 33 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9359637 0.0000000 0.0000000 0.0000000 2.9359637 0.0000000 0.0000000 0.0000000 2.9359637 -------------------------- Born effective charges -------------------------- 1 Cs 1.1918064 0.0000000 0.0000000 0.0000000 1.1918064 0.0000000 0.0000000 0.0000000 1.1918064 2 Cs 1.1918064 0.0000000 0.0000000 0.0000000 1.1918064 0.0000000 0.0000000 0.0000000 1.1918064 3 H -0.9696036 0.0000000 0.0000000 0.0000000 0.0599545 0.0000000 0.0000000 0.0000000 0.0599545 4 H 0.0599545 0.0000000 0.0000000 0.0000000 -0.9696036 0.0000000 0.0000000 0.0000000 0.0599545 5 H 0.0599545 0.0000000 0.0000000 0.0000000 0.0599545 0.0000000 0.0000000 0.0000000 -0.9696036 6 H -0.9696036 0.0000000 0.0000000 0.0000000 0.0599545 0.0000000 0.0000000 0.0000000 0.0599545 7 H 0.0599545 0.0000000 0.0000000 0.0000000 -0.9696036 0.0000000 0.0000000 0.0000000 0.0599545 8 H 0.0599545 0.0000000 0.0000000 0.0000000 0.0599545 0.0000000 0.0000000 0.0000000 -0.9696036 9 Pt -0.6842236 0.0000000 0.0000000 0.0000000 -0.6842236 0.0000000 0.0000000 0.0000000 -0.6842236 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000097 (xzy) -0.00000097 (xzy) -0.00000097 (xyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.76, Number of G-points: 307, Lambda: 0.13 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 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 1.839 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 10.752 ( 0.000 0.000 0.000) 0.000 10.752 ( 0.000 0.000 0.000) 0.000 10.752 ( 0.000 0.000 0.000) 0.000 22.657 ( 0.000 0.000 0.000) 0.000 22.657 ( 0.000 0.000 0.000) 0.000 22.657 ( 0.000 0.000 0.000) 0.000 23.856 ( 0.000 0.000 0.000) 0.000 23.856 ( 0.000 0.000 0.000) 0.000 23.856 ( 0.000 0.000 0.000) 0.000 25.348 ( 0.000 0.000 0.000) 0.000 25.348 ( 0.000 0.000 0.000) 0.000 25.348 ( 0.000 0.000 0.000) 0.000 52.137 ( 0.000 0.000 0.000) 0.000 52.137 ( 0.000 0.000 0.000) 0.000 52.137 ( 0.000 0.000 0.000) 0.000 63.081 ( 0.000 0.000 0.000) 0.000 63.081 ( 0.000 0.000 0.000) 0.000 63.191 ( 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( -6.869 6.869 6.869) 11.897 0.241 ( -6.869 6.869 6.869) 11.897 0.452 ( -13.086 13.086 13.086) 22.666 1.827 ( 0.675 -0.675 -0.675) 1.169 1.827 ( 0.675 -0.675 -0.675) 1.169 1.847 ( -0.451 0.451 0.451) 0.781 2.370 ( -0.339 0.339 0.339) 0.586 2.370 ( -0.339 0.339 0.339) 0.586 3.115 ( 2.370 -2.370 -2.370) 4.105 10.756 ( -0.194 0.194 0.194) 0.337 10.756 ( -0.194 0.194 0.194) 0.337 10.758 ( -0.327 0.327 0.327) 0.566 22.660 ( -0.147 0.147 0.147) 0.254 22.660 ( -0.190 0.190 0.190) 0.329 22.660 ( -0.190 0.190 0.190) 0.329 23.856 ( 0.039 -0.039 -0.039) 0.067 23.856 ( 0.039 -0.039 -0.039) 0.067 23.858 ( -0.088 0.088 0.088) 0.153 25.352 ( -0.215 0.215 0.215) 0.373 25.352 ( -0.215 0.215 0.215) 0.373 25.405 ( 0.010 -0.010 -0.010) 0.017 52.154 ( -0.965 0.965 0.965) 1.672 52.154 ( -0.965 0.965 0.965) 1.672 53.637 ( 3.509 -3.509 -3.509) 6.077 63.056 ( 1.420 -1.420 -1.420) 2.460 63.056 ( 1.420 -1.420 -1.420) 2.460 63.194 ( -0.134 0.134 0.134) 0.232 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( -6.180 6.180 6.180) 10.704 0.467 ( -6.180 6.180 6.180) 10.704 0.898 ( -12.796 12.796 12.796) 22.163 1.793 ( 1.284 -1.284 -1.284) 2.224 1.793 ( 1.284 -1.284 -1.284) 2.224 1.868 ( -0.780 0.780 0.780) 1.350 2.386 ( -0.590 0.590 0.590) 1.023 2.386 ( -0.590 0.590 0.590) 1.023 2.994 ( 4.676 -4.676 -4.676) 8.098 10.765 ( -0.315 0.315 0.315) 0.545 10.765 ( -0.315 0.315 0.315) 0.545 10.773 ( -0.528 0.528 0.528) 0.915 22.667 ( -0.238 0.238 0.238) 0.412 22.669 ( -0.309 0.309 0.309) 0.535 22.669 ( -0.309 0.309 0.309) 0.535 23.854 ( 0.065 -0.065 -0.065) 0.112 23.854 ( 0.065 -0.065 -0.065) 0.112 23.862 ( -0.143 0.143 0.143) 0.248 25.362 ( -0.349 0.349 0.349) 0.605 25.362 ( -0.349 0.349 0.349) 0.605 25.404 ( 0.017 -0.017 -0.017) 0.030 52.200 ( -1.615 1.615 1.615) 2.797 52.200 ( -1.615 1.615 1.615) 2.797 53.474 ( 5.685 -5.685 -5.685) 9.846 62.989 ( 2.341 -2.341 -2.341) 4.055 62.989 ( 2.341 -2.341 -2.341) 4.055 63.200 ( -0.201 0.201 0.201) 0.348 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -4.944 4.944 4.944) 8.563 0.660 ( -4.944 4.944 4.944) 8.563 1.328 ( -12.199 12.199 12.199) 21.130 1.742 ( 1.606 -1.606 -1.606) 2.781 1.742 ( 1.606 -1.606 -1.606) 2.781 1.897 ( -0.835 0.835 0.835) 1.447 2.408 ( -0.637 0.637 0.637) 1.104 2.408 ( -0.637 0.637 0.637) 1.104 2.796 ( 6.752 -6.752 -6.752) 11.695 10.776 ( -0.315 0.315 0.315) 0.545 10.776 ( -0.315 0.315 0.315) 0.545 10.792 ( -0.527 0.527 0.527) 0.914 22.675 ( -0.239 0.239 0.239) 0.413 22.680 ( -0.310 0.310 0.310) 0.538 22.680 ( -0.310 0.310 0.310) 0.538 23.851 ( 0.067 -0.067 -0.067) 0.116 23.851 ( 0.067 -0.067 -0.067) 0.116 23.867 ( -0.143 0.143 0.143) 0.248 25.374 ( -0.351 0.351 0.351) 0.607 25.374 ( -0.351 0.351 0.351) 0.607 25.404 ( 0.018 -0.018 -0.018) 0.032 52.259 ( -1.681 1.681 1.681) 2.911 52.259 ( -1.681 1.681 1.681) 2.911 53.271 ( 5.695 -5.695 -5.695) 9.864 62.905 ( 2.396 -2.396 -2.396) 4.150 62.905 ( 2.396 -2.396 -2.396) 4.150 63.206 ( -0.181 0.181 0.181) 0.314 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -2.914 2.914 2.914) 5.048 0.798 ( -2.914 2.914 2.914) 5.048 1.691 ( 1.237 -1.237 -1.237) 2.142 1.691 ( 1.237 -1.237 -1.237) 2.142 1.727 ( -10.673 10.673 10.673) 18.486 1.922 ( -0.550 0.550 0.550) 0.952 2.427 ( -0.415 0.415 0.415) 0.718 2.427 ( -0.415 0.415 0.415) 0.718 2.539 ( 7.948 -7.948 -7.948) 13.766 10.785 ( -0.194 0.194 0.194) 0.337 10.785 ( -0.194 0.194 0.194) 0.337 10.807 ( -0.326 0.326 0.326) 0.564 22.682 ( -0.148 0.148 0.148) 0.256 22.689 ( -0.193 0.193 0.193) 0.334 22.689 ( -0.193 0.193 0.193) 0.334 23.850 ( 0.043 -0.043 -0.043) 0.074 23.850 ( 0.043 -0.043 -0.043) 0.074 23.871 ( -0.088 0.088 0.088) 0.153 25.385 ( -0.217 0.217 0.217) 0.376 25.385 ( -0.217 0.217 0.217) 0.376 25.403 ( 0.012 -0.012 -0.012) 0.021 52.308 ( -1.072 1.072 1.072) 1.858 52.308 ( -1.072 1.072 1.072) 1.858 53.107 ( 3.525 -3.525 -3.525) 6.106 62.835 ( 1.509 -1.509 -1.509) 2.614 62.835 ( 1.509 -1.509 -1.509) 2.614 63.211 ( -0.103 0.103 0.103) 0.178 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -0.000 0.000 0.000) 0.000 0.850 ( -0.000 0.000 0.000) 0.000 1.667 ( -0.000 0.000 0.000) 0.000 1.667 ( -0.000 0.000 0.000) 0.000 1.930 ( -0.000 0.000 0.000) 0.000 1.976 ( 0.000 -0.000 -0.000) 0.000 2.338 ( -0.000 0.000 0.000) 0.000 2.434 ( -0.000 0.000 0.000) 0.000 2.434 ( -0.000 0.000 0.000) 0.000 10.788 ( -0.000 0.000 0.000) 0.000 10.788 ( -0.000 0.000 0.000) 0.000 10.813 ( -0.000 0.000 0.000) 0.000 22.684 ( -0.000 0.000 0.000) 0.000 22.693 ( -0.000 0.000 0.000) 0.000 22.693 ( -0.000 0.000 0.000) 0.000 23.849 ( -0.000 0.000 0.000) 0.000 23.849 ( -0.000 0.000 0.000) 0.000 23.873 ( -0.000 0.000 0.000) 0.000 25.388 ( -0.000 0.000 0.000) 0.000 25.388 ( -0.000 0.000 0.000) 0.000 25.403 ( -0.000 0.000 0.000) 0.000 52.327 ( -0.000 0.000 0.000) 0.000 52.327 ( -0.000 0.000 0.000) 0.000 53.045 ( -0.000 0.000 0.000) 0.000 62.808 ( -0.000 0.000 0.000) 0.000 62.808 ( -0.000 0.000 0.000) 0.000 63.213 ( -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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( -0.000 0.000 11.002) 11.002 0.249 ( -0.000 0.000 11.002) 11.002 0.551 ( -0.000 0.000 23.593) 23.593 1.811 ( 0.000 -0.000 -2.362) 2.362 1.829 ( 0.000 -0.000 -0.976) 0.976 1.829 ( 0.000 -0.000 -0.976) 0.976 2.360 ( 0.000 -0.000 -0.324) 0.324 2.360 ( 0.000 -0.000 -0.324) 0.324 3.125 ( 0.000 -0.000 -2.761) 2.761 10.754 ( -0.000 0.000 0.122) 0.122 10.754 ( -0.000 0.000 0.122) 0.122 10.766 ( -0.000 0.000 1.185) 1.185 22.660 ( -0.000 0.000 0.259) 0.259 22.662 ( -0.000 0.000 0.376) 0.376 22.662 ( -0.000 0.000 0.376) 0.376 23.856 ( 0.000 -0.000 -0.023) 0.023 23.856 ( 0.000 -0.000 -0.023) 0.023 23.857 ( -0.000 0.000 0.069) 0.069 25.352 ( -0.000 0.000 0.337) 0.337 25.352 ( -0.000 0.000 0.337) 0.337 25.407 ( -0.000 0.000 0.149) 0.149 52.116 ( 0.000 -0.000 -1.808) 1.808 52.116 ( 0.000 -0.000 -1.808) 1.808 53.648 ( 0.000 -0.000 -4.563) 4.563 63.061 ( 0.000 -0.000 -1.499) 1.499 63.080 ( 0.000 -0.000 -0.052) 0.052 63.195 ( -0.000 0.000 0.307) 0.307 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( -3.882 3.882 9.569) 11.032 0.455 ( -5.199 5.199 10.213) 12.585 0.872 ( -5.225 5.225 20.358) 21.657 1.775 ( 0.262 -0.262 -3.343) 3.363 1.804 ( 0.763 -0.763 -1.703) 2.016 1.842 ( -1.857 1.857 -1.077) 2.839 2.364 ( -0.638 0.638 -0.299) 0.950 2.371 ( -1.085 1.085 -0.568) 1.636 3.041 ( 3.549 -3.549 -4.281) 6.597 10.758 ( -0.250 0.250 0.159) 0.387 10.759 ( -0.344 0.344 0.167) 0.514 10.782 ( 0.013 -0.013 1.541) 1.541 22.665 ( -0.134 0.134 0.339) 0.388 22.669 ( -0.156 0.156 0.492) 0.539 22.669 ( -0.163 0.163 0.491) 0.543 23.854 ( 0.077 -0.077 -0.039) 0.116 23.855 ( 0.051 -0.051 -0.031) 0.078 23.860 ( -0.134 0.134 0.097) 0.213 25.359 ( -0.207 0.207 0.444) 0.532 25.360 ( -0.262 0.262 0.446) 0.580 25.407 ( 0.115 -0.115 0.191) 0.251 52.116 ( -2.084 2.084 -2.355) 3.772 52.155 ( -4.375 4.375 -2.055) 6.519 53.523 ( 4.573 -4.573 -6.684) 9.300 63.004 ( 2.780 -2.780 -1.648) 4.263 63.054 ( 2.119 -2.119 -0.072) 2.998 63.200 ( -0.080 0.080 0.418) 0.433 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -4.081 4.081 7.891) 9.776 0.677 ( -3.432 3.432 10.642) 11.697 1.240 ( -8.508 8.508 15.803) 19.862 1.724 ( 0.421 -0.421 -3.940) 3.985 1.757 ( 1.256 -1.256 -2.389) 2.977 1.880 ( -1.942 1.942 -0.104) 2.749 2.381 ( -1.064 1.064 -0.158) 1.512 2.388 ( -1.223 1.223 -1.213) 2.112 2.871 ( 6.003 -6.003 -5.948) 10.366 10.768 ( -0.393 0.393 0.157) 0.577 10.772 ( -0.499 0.499 0.214) 0.737 10.799 ( 0.089 -0.089 1.489) 1.495 22.673 ( -0.199 0.199 0.349) 0.448 22.679 ( -0.218 0.218 0.491) 0.580 22.679 ( -0.209 0.209 0.479) 0.562 23.852 ( 0.079 -0.079 -0.028) 0.115 23.853 ( 0.082 -0.082 -0.031) 0.120 23.865 ( -0.165 0.165 0.084) 0.249 25.371 ( -0.303 0.303 0.447) 0.620 25.372 ( -0.318 0.318 0.470) 0.651 25.406 ( 0.137 -0.137 0.172) 0.259 52.155 ( -3.611 3.611 -2.337) 5.617 52.241 ( -4.164 4.164 -0.757) 5.937 53.313 ( 5.617 -5.617 -8.485) 11.623 62.918 ( 2.927 -2.927 -1.242) 4.322 62.987 ( 3.483 -3.483 -0.073) 4.926 63.207 ( -0.081 0.081 0.429) 0.444 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -2.692 2.692 5.999) 7.105 0.846 ( -0.675 0.675 10.112) 10.157 1.608 ( -8.879 8.879 9.950) 16.021 1.676 ( -0.857 0.857 -1.889) 2.245 1.699 ( 1.117 -1.117 -2.573) 3.019 1.922 ( -1.136 1.136 1.018) 1.902 2.392 ( -1.042 1.042 -3.100) 3.433 2.406 ( -1.085 1.085 -0.016) 1.535 2.639 ( 7.588 -7.588 -6.428) 12.509 10.778 ( -0.374 0.374 0.118) 0.542 10.785 ( -0.365 0.365 0.288) 0.591 10.811 ( 0.156 -0.156 1.010) 1.034 22.681 ( -0.144 0.144 0.292) 0.356 22.688 ( -0.161 0.161 0.327) 0.399 22.688 ( -0.161 0.161 0.372) 0.437 23.850 ( 0.066 -0.066 0.027) 0.098 23.851 ( 0.082 -0.082 -0.021) 0.117 23.869 ( -0.145 0.145 0.016) 0.206 25.382 ( -0.250 0.250 0.344) 0.494 25.384 ( -0.222 0.222 0.396) 0.505 25.405 ( 0.123 -0.123 0.100) 0.201 52.221 ( -3.966 3.966 -1.785) 5.885 52.318 ( -2.236 2.236 0.869) 3.280 53.099 ( 3.419 -3.419 -9.598) 10.747 62.853 ( 2.110 -2.110 0.424) 3.014 62.903 ( 3.547 -3.547 -0.040) 5.016 63.213 ( -0.017 0.017 0.362) 0.363 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -0.088 0.088 3.383) 3.385 0.930 ( 2.491 -2.491 7.911) 8.660 1.632 ( -0.996 0.996 -3.118) 3.421 1.658 ( 0.033 -0.033 -1.784) 1.785 1.935 ( -6.118 6.118 5.863) 10.452 1.950 ( 0.070 -0.070 1.721) 1.723 2.324 ( 1.759 -1.759 -6.969) 7.400 2.427 ( -0.678 0.678 0.071) 0.961 2.452 ( 2.632 -2.632 -1.257) 3.929 10.786 ( -0.201 0.201 0.056) 0.290 10.793 ( 0.039 -0.039 0.350) 0.354 10.815 ( 0.156 -0.156 0.296) 0.370 22.686 ( 0.001 -0.001 0.171) 0.171 22.693 ( -0.032 0.032 0.110) 0.119 22.694 ( -0.007 0.007 0.180) 0.180 23.849 ( 0.047 -0.047 -0.006) 0.066 23.850 ( 0.043 -0.043 0.106) 0.123 23.871 ( -0.082 0.082 -0.080) 0.141 25.389 ( -0.068 0.068 0.173) 0.198 25.390 ( 0.013 -0.013 0.253) 0.254 25.403 ( 0.054 -0.054 -0.001) 0.076 52.287 ( -2.932 2.932 -0.916) 4.247 52.349 ( 0.802 -0.802 1.023) 1.528 52.967 ( -1.683 1.683 -8.629) 8.952 62.835 ( 2.218 -2.218 0.015) 3.136 62.837 ( 0.940 -0.940 2.883) 3.175 63.216 ( 0.078 -0.078 0.258) 0.281 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 2.978 -2.978 0.515) 4.244 0.908 ( 5.696 -5.696 4.679) 9.315 1.643 ( -2.204 2.204 -1.828) 3.613 1.662 ( -1.436 1.436 -0.423) 2.075 1.846 ( 8.776 -8.776 -8.747) 15.184 1.952 ( 1.367 -1.367 1.614) 2.518 2.374 ( -3.489 3.489 -0.871) 5.010 2.436 ( -0.012 0.012 0.116) 0.117 2.461 ( -5.030 5.030 4.236) 8.280 10.788 ( 0.059 -0.059 -0.005) 0.084 10.790 ( 0.431 -0.431 0.169) 0.632 10.811 ( 0.218 -0.218 -0.173) 0.354 22.685 ( 0.165 -0.165 0.013) 0.234 22.692 ( 0.146 -0.146 -0.066) 0.217 22.693 ( 0.186 -0.186 -0.011) 0.264 23.849 ( -0.010 0.010 0.008) 0.016 23.851 ( 0.019 -0.019 0.173) 0.175 23.871 ( 0.003 -0.003 -0.164) 0.164 25.388 ( 0.279 -0.279 -0.029) 0.396 25.388 ( 0.172 -0.172 0.001) 0.244 25.403 ( -0.026 0.026 0.031) 0.049 52.300 ( 2.459 -2.459 -2.379) 4.213 52.326 ( -0.889 0.889 -0.047) 1.258 52.992 ( -6.415 6.415 -3.674) 9.788 62.809 ( -0.018 0.018 0.060) 0.065 62.874 ( -0.128 0.128 4.977) 4.980 63.215 ( 0.180 -0.180 0.148) 0.295 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 5.373 -5.373 -1.264) 7.703 0.785 ( 7.948 -7.948 1.680) 11.365 1.483 ( 11.583 -11.583 -9.397) 18.885 1.700 ( -2.523 2.523 -0.585) 3.615 1.705 ( -2.157 2.157 0.326) 3.068 1.929 ( 1.865 -1.865 0.905) 2.788 2.374 ( -0.601 0.601 -2.792) 2.918 2.430 ( 0.630 -0.630 0.139) 0.902 2.702 ( -7.976 7.976 5.471) 12.536 10.779 ( 0.513 -0.513 -0.190) 0.750 10.784 ( 0.308 -0.308 -0.042) 0.437 10.801 ( 0.467 -0.467 -0.216) 0.695 22.679 ( 0.278 -0.278 -0.119) 0.410 22.685 ( 0.312 -0.312 -0.133) 0.461 22.685 ( 0.342 -0.342 -0.125) 0.500 23.850 ( -0.064 0.064 0.013) 0.091 23.853 ( 0.002 -0.002 0.192) 0.192 23.868 ( 0.078 -0.078 -0.197) 0.226 25.379 ( 0.398 -0.398 -0.237) 0.611 25.381 ( 0.379 -0.379 -0.105) 0.546 25.404 ( -0.010 0.010 0.081) 0.083 52.205 ( 1.515 -1.515 -5.294) 5.711 52.324 ( 1.310 -1.310 0.508) 1.921 53.152 ( -8.286 8.286 1.017) 11.762 62.837 ( -2.244 2.244 0.066) 3.174 62.948 ( -0.763 0.763 5.588) 5.691 63.211 ( 0.267 -0.267 0.047) 0.381 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 7.048 -7.048 -1.524) 10.083 0.593 ( 9.068 -9.068 -0.690) 12.842 1.101 ( 13.550 -13.550 -6.212) 20.144 1.754 ( -2.478 2.478 -0.397) 3.527 1.759 ( -2.057 2.057 0.320) 2.927 1.893 ( 1.696 -1.696 0.260) 2.412 2.358 ( -0.446 0.446 -1.875) 1.978 2.412 ( 0.997 -0.997 0.116) 1.414 2.918 ( -6.334 6.334 3.139) 9.492 10.765 ( 0.393 -0.393 -0.290) 0.627 10.774 ( 0.451 -0.451 -0.039) 0.639 10.785 ( 0.668 -0.668 -0.115) 0.951 22.670 ( 0.303 -0.303 -0.137) 0.450 22.675 ( 0.402 -0.402 -0.120) 0.581 22.676 ( 0.395 -0.395 -0.097) 0.567 23.852 ( -0.093 0.093 0.009) 0.132 23.855 ( -0.006 0.006 0.141) 0.142 23.863 ( 0.119 -0.119 -0.152) 0.227 25.366 ( 0.412 -0.412 -0.234) 0.628 25.370 ( 0.473 -0.473 -0.104) 0.676 25.405 ( 0.010 -0.010 0.074) 0.076 52.126 ( 0.048 -0.048 -4.774) 4.774 52.282 ( 2.764 -2.764 0.534) 3.945 53.367 ( -8.108 8.108 2.394) 11.714 62.906 ( -3.554 3.554 0.038) 5.027 63.025 ( -0.874 0.874 4.025) 4.211 63.204 ( 0.305 -0.305 -0.017) 0.431 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 8.994 -8.994 -0.000) 12.720 0.405 ( 8.241 -8.241 -0.000) 11.654 0.733 ( 15.153 -15.153 -0.000) 21.429 1.800 ( -1.719 1.719 0.000) 2.431 1.803 ( -1.526 1.526 0.000) 2.158 1.862 ( 1.091 -1.091 -0.000) 1.542 2.355 ( -0.336 0.336 0.000) 0.475 2.390 ( 0.976 -0.976 -0.000) 1.380 3.059 ( -4.267 4.267 0.000) 6.034 10.756 ( 0.213 -0.213 -0.000) 0.301 10.764 ( 0.433 -0.433 -0.000) 0.612 10.769 ( 0.648 -0.648 -0.000) 0.916 22.663 ( 0.244 -0.244 -0.000) 0.345 22.666 ( 0.344 -0.344 -0.000) 0.486 22.666 ( 0.354 -0.354 -0.000) 0.501 23.854 ( -0.088 0.088 0.000) 0.125 23.856 ( -0.012 0.012 0.000) 0.017 23.860 ( 0.119 -0.119 -0.000) 0.168 25.356 ( 0.325 -0.325 -0.000) 0.460 25.359 ( 0.419 -0.419 -0.000) 0.593 25.405 ( 0.016 -0.016 -0.000) 0.022 52.106 ( -0.866 0.866 0.000) 1.224 52.217 ( 2.957 -2.957 -0.000) 4.182 53.551 ( -6.224 6.224 0.000) 8.801 62.990 ( -3.478 3.478 0.000) 4.919 63.068 ( -0.619 0.619 0.000) 0.875 63.198 ( 0.256 -0.256 -0.000) 0.362 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( -0.000 0.000 11.313) 11.313 0.505 ( -0.000 0.000 11.313) 11.313 1.073 ( -0.000 0.000 21.781) 21.781 1.736 ( 0.000 -0.000 -4.052) 4.052 1.788 ( 0.000 -0.000 -2.742) 2.742 1.788 ( 0.000 -0.000 -2.742) 2.742 2.353 ( 0.000 -0.000 -0.182) 0.182 2.353 ( 0.000 -0.000 -0.182) 0.182 3.028 ( 0.000 -0.000 -5.708) 5.708 10.757 ( -0.000 0.000 0.194) 0.194 10.757 ( -0.000 0.000 0.194) 0.194 10.803 ( -0.000 0.000 1.911) 1.911 22.668 ( -0.000 0.000 0.419) 0.419 22.673 ( -0.000 0.000 0.604) 0.604 22.673 ( -0.000 0.000 0.604) 0.604 23.855 ( 0.000 -0.000 -0.039) 0.039 23.855 ( 0.000 -0.000 -0.039) 0.039 23.859 ( -0.000 0.000 0.111) 0.111 25.363 ( -0.000 0.000 0.552) 0.552 25.363 ( -0.000 0.000 0.552) 0.552 25.411 ( -0.000 0.000 0.232) 0.232 52.060 ( 0.000 -0.000 -2.913) 2.913 52.060 ( 0.000 -0.000 -2.913) 2.913 53.491 ( 0.000 -0.000 -8.976) 8.976 63.027 ( 0.000 -0.000 -1.182) 1.182 63.079 ( 0.000 -0.000 -0.083) 0.083 63.205 ( -0.000 0.000 0.575) 0.575 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -1.884 1.884 10.534) 10.866 0.703 ( -4.899 4.899 11.242) 13.205 1.328 ( -1.603 1.603 18.840) 18.976 1.683 ( 0.262 -0.262 -4.444) 4.459 1.743 ( 0.588 -0.588 -3.741) 3.832 1.795 ( -3.368 3.368 -2.929) 5.592 2.356 ( -0.368 0.368 -0.532) 0.744 2.360 ( -0.648 0.648 0.010) 0.916 2.912 ( 3.541 -3.541 -7.026) 8.627 10.762 ( -0.232 0.232 0.192) 0.380 10.764 ( -0.343 0.343 0.198) 0.524 10.823 ( 0.213 -0.213 1.901) 1.925 22.674 ( -0.099 0.099 0.429) 0.452 22.681 ( -0.098 0.098 0.586) 0.603 22.682 ( -0.100 0.100 0.601) 0.618 23.854 ( 0.070 -0.070 -0.006) 0.100 23.854 ( 0.046 -0.046 -0.040) 0.076 23.862 ( -0.119 0.119 0.077) 0.186 25.371 ( -0.155 0.155 0.557) 0.598 25.372 ( -0.212 0.212 0.544) 0.621 25.412 ( 0.136 -0.136 0.239) 0.307 52.053 ( -2.373 2.373 -2.903) 4.437 52.091 ( -5.160 5.160 -3.198) 7.968 53.326 ( 4.257 -4.257 -10.212) 11.854 62.984 ( 2.623 -2.623 0.038) 3.710 63.053 ( 2.114 -2.114 -0.079) 2.991 63.212 ( -0.005 0.005 0.620) 0.620 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -1.733 1.733 8.759) 9.096 0.940 ( -3.325 3.325 12.031) 12.917 1.574 ( -4.023 4.023 10.969) 12.357 1.630 ( -0.561 0.561 -3.004) 3.107 1.681 ( 0.677 -0.677 -4.203) 4.311 1.863 ( -4.001 4.001 -0.595) 5.690 2.348 ( 0.122 -0.122 -1.915) 1.923 2.381 ( -1.050 1.050 0.135) 1.491 2.717 ( 5.791 -5.791 -7.598) 11.172 10.771 ( -0.356 0.356 0.152) 0.526 10.776 ( -0.528 0.528 0.183) 0.769 10.835 ( 0.519 -0.519 1.510) 1.679 22.682 ( -0.131 0.131 0.372) 0.415 22.690 ( -0.078 0.078 0.432) 0.446 22.690 ( -0.104 0.104 0.483) 0.505 23.853 ( 0.073 -0.073 -0.029) 0.107 23.853 ( 0.063 -0.063 0.071) 0.114 23.866 ( -0.136 0.136 -0.013) 0.192 25.381 ( -0.197 0.197 0.454) 0.533 25.383 ( -0.250 0.250 0.442) 0.567 25.411 ( 0.212 -0.212 0.194) 0.357 52.100 ( -4.171 4.171 -2.349) 6.350 52.200 ( -6.692 6.692 -2.204) 9.717 53.085 ( 5.698 -5.698 -10.916) 13.568 62.929 ( 2.818 -2.818 1.869) 4.402 62.986 ( 3.463 -3.463 -0.045) 4.897 63.219 ( 0.050 -0.050 0.564) 0.569 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 0.027 -0.027 6.048) 6.048 1.102 ( 1.508 -1.508 11.764) 11.955 1.573 ( -0.444 0.444 -3.593) 3.647 1.627 ( -0.111 0.111 -3.504) 3.507 1.835 ( -8.065 8.065 4.146) 12.136 1.947 ( -1.925 1.925 2.740) 3.863 2.291 ( 1.959 -1.959 -4.296) 5.112 2.407 ( -1.054 1.054 0.158) 1.499 2.507 ( 4.772 -4.772 -5.448) 8.674 10.781 ( -0.326 0.326 0.091) 0.470 10.790 ( -0.468 0.468 0.174) 0.684 10.833 ( 0.783 -0.783 0.870) 1.408 22.688 ( -0.049 0.049 0.275) 0.283 22.694 ( 0.005 -0.005 0.195) 0.195 22.696 ( -0.010 0.010 0.292) 0.293 23.851 ( 0.070 -0.070 -0.013) 0.099 23.853 ( 0.051 -0.051 0.170) 0.184 23.868 ( -0.114 0.114 -0.130) 0.207 25.389 ( -0.110 0.110 0.282) 0.322 25.392 ( -0.156 0.156 0.327) 0.394 25.407 ( 0.248 -0.248 0.071) 0.358 52.182 ( -4.682 4.682 -1.472) 6.783 52.330 ( -4.767 4.767 0.786) 6.788 52.844 ( 3.081 -3.081 -11.838) 12.615 62.903 ( 3.516 -3.516 0.008) 4.973 62.907 ( 1.695 -1.695 3.535) 4.271 63.222 ( 0.136 -0.136 0.451) 0.491 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 2.697 -2.697 2.638) 4.638 1.130 ( 6.178 -6.178 8.524) 12.206 1.570 ( -2.017 2.017 -1.768) 3.356 1.616 ( -1.540 1.540 -1.653) 2.734 1.912 ( 3.997 -3.997 -6.528) 8.636 1.991 ( -0.350 0.350 1.270) 1.363 2.273 ( -4.440 4.440 2.017) 6.595 2.412 ( -0.456 0.456 -1.955) 2.058 2.429 ( -0.658 0.658 0.123) 0.939 10.787 ( -0.153 0.153 0.031) 0.219 10.800 ( -0.116 0.116 0.229) 0.282 10.820 ( 0.835 -0.835 0.167) 1.193 22.689 ( 0.143 -0.143 0.152) 0.253 22.694 ( 0.087 -0.087 -0.005) 0.123 22.697 ( 0.145 -0.145 0.105) 0.230 23.849 ( 0.036 -0.036 0.001) 0.052 23.854 ( 0.046 -0.046 0.239) 0.247 23.868 ( -0.069 0.069 -0.217) 0.238 25.392 ( 0.072 -0.072 0.108) 0.149 25.396 ( 0.236 -0.236 0.187) 0.382 25.403 ( 0.029 -0.029 -0.032) 0.052 52.269 ( -3.645 3.645 -0.592) 5.188 52.367 ( 3.702 -3.702 0.598) 5.270 52.755 ( -7.149 7.149 -8.324) 13.096 62.836 ( 2.192 -2.192 0.043) 3.101 62.930 ( 0.275 -0.275 4.168) 4.186 63.223 ( 0.229 -0.229 0.313) 0.451 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 4.870 -4.870 0.322) 6.895 1.024 ( 9.050 -9.050 3.995) 13.408 1.607 ( 0.618 -0.618 -0.672) 1.102 1.653 ( -2.395 2.395 -0.266) 3.397 1.661 ( 6.316 -6.316 -5.891) 10.700 1.988 ( 1.799 -1.799 1.075) 2.761 2.331 ( -0.767 0.767 -1.565) 1.904 2.439 ( -0.020 0.020 0.071) 0.076 2.552 ( -8.843 8.843 2.383) 12.731 10.788 ( 0.095 -0.095 -0.003) 0.135 10.795 ( 0.848 -0.848 0.198) 1.215 10.806 ( 0.203 -0.203 -0.201) 0.350 22.685 ( 0.300 -0.300 0.003) 0.424 22.690 ( 0.210 -0.210 -0.037) 0.300 22.692 ( 0.301 -0.301 -0.007) 0.426 23.849 ( -0.016 0.016 0.005) 0.023 23.856 ( 0.045 -0.045 0.200) 0.210 23.866 ( -0.010 0.010 -0.195) 0.195 25.387 ( 0.473 -0.473 -0.042) 0.671 25.388 ( 0.279 -0.279 0.001) 0.394 25.404 ( -0.065 0.065 0.043) 0.101 52.236 ( 5.022 -5.022 -2.262) 7.454 52.325 ( -1.439 1.439 -0.029) 2.035 52.925 ( -10.753 10.753 -1.549) 15.285 62.810 ( -0.029 0.029 0.037) 0.055 62.981 ( -0.794 0.794 3.059) 3.259 63.219 ( 0.311 -0.311 0.151) 0.465 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 6.241 -6.241 -0.000) 8.826 0.821 ( 10.167 -10.167 -0.000) 14.378 1.358 ( 11.906 -11.906 -0.000) 16.838 1.688 ( -2.936 2.936 0.000) 4.152 1.709 ( -2.432 2.432 0.000) 3.439 1.943 ( 2.329 -2.329 -0.000) 3.293 2.335 ( -0.553 0.553 0.000) 0.782 2.432 ( 0.608 -0.608 -0.000) 0.860 2.768 ( -8.254 8.254 0.000) 11.673 10.777 ( 0.723 -0.723 -0.000) 1.022 10.783 ( 0.326 -0.326 -0.000) 0.461 10.798 ( 0.458 -0.458 -0.000) 0.648 22.677 ( 0.343 -0.343 -0.000) 0.485 22.684 ( 0.345 -0.345 -0.000) 0.488 22.684 ( 0.399 -0.399 -0.000) 0.564 23.850 ( -0.066 0.066 0.000) 0.093 23.856 ( 0.026 -0.026 -0.000) 0.037 23.864 ( 0.061 -0.061 -0.000) 0.086 25.375 ( 0.492 -0.492 -0.000) 0.695 25.380 ( 0.431 -0.431 -0.000) 0.610 25.405 ( -0.023 0.023 0.000) 0.032 52.129 ( 2.644 -2.644 -0.000) 3.739 52.330 ( 1.029 -1.029 -0.000) 1.455 53.165 ( -10.219 10.219 0.000) 14.451 62.838 ( -2.244 2.244 0.000) 3.174 63.024 ( -1.170 1.170 0.000) 1.654 63.212 ( 0.349 -0.349 -0.000) 0.493 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -0.000 0.000 11.135) 11.135 0.764 ( -0.000 0.000 11.135) 11.135 1.545 ( -0.000 0.000 19.382) 19.382 1.636 ( 0.000 -0.000 -4.387) 4.387 1.699 ( 0.000 -0.000 -5.003) 5.003 1.699 ( 0.000 -0.000 -5.003) 5.003 2.353 ( -0.000 0.000 0.200) 0.200 2.353 ( -0.000 0.000 0.200) 0.200 2.862 ( 0.000 -0.000 -8.794) 8.794 10.762 ( -0.000 0.000 0.190) 0.190 10.762 ( -0.000 0.000 0.190) 0.190 10.848 ( -0.000 0.000 1.903) 1.903 22.678 ( -0.000 0.000 0.421) 0.421 22.687 ( -0.000 0.000 0.598) 0.598 22.687 ( -0.000 0.000 0.598) 0.598 23.854 ( 0.000 -0.000 -0.041) 0.041 23.854 ( 0.000 -0.000 -0.041) 0.041 23.862 ( -0.000 0.000 0.111) 0.111 25.376 ( -0.000 0.000 0.561) 0.561 25.376 ( -0.000 0.000 0.561) 0.561 25.417 ( -0.000 0.000 0.220) 0.220 51.991 ( 0.000 -0.000 -2.897) 2.897 51.991 ( 0.000 -0.000 -2.897) 2.897 53.255 ( 0.000 -0.000 -10.941) 10.941 63.017 ( -0.000 0.000 0.321) 0.321 63.077 ( 0.000 -0.000 -0.081) 0.081 63.220 ( -0.000 0.000 0.688) 0.688 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -0.615 0.615 10.017) 10.054 0.961 ( -5.420 5.420 11.047) 13.445 1.584 ( 0.268 -0.268 -3.928) 3.946 1.630 ( -0.089 0.089 -0.342) 0.364 1.634 ( 0.187 -0.187 -5.630) 5.637 1.804 ( -3.213 3.213 11.515) 12.379 2.349 ( 0.631 -0.631 -0.103) 0.899 2.364 ( -0.613 0.613 0.270) 0.909 2.718 ( 2.923 -2.923 -9.863) 10.695 10.766 ( -0.213 0.213 0.152) 0.337 10.768 ( -0.337 0.337 0.157) 0.502 10.864 ( 0.407 -0.407 1.532) 1.637 22.684 ( -0.076 0.076 0.350) 0.366 22.694 ( -0.012 0.012 0.466) 0.466 22.694 ( -0.042 0.042 0.481) 0.485 23.853 ( 0.040 -0.040 -0.033) 0.065 23.854 ( -0.000 0.000 0.012) 0.012 23.864 ( -0.043 0.043 0.045) 0.075 25.383 ( -0.101 0.101 0.457) 0.479 25.384 ( -0.144 0.144 0.450) 0.494 25.417 ( 0.141 -0.141 0.182) 0.270 51.991 ( -2.647 2.647 -2.342) 4.416 52.022 ( -5.180 5.180 -2.541) 7.754 53.084 ( 4.093 -4.093 -10.034) 11.584 63.003 ( 1.705 -1.705 1.328) 2.752 63.051 ( 2.096 -2.096 -0.057) 2.964 63.227 ( 0.057 -0.057 0.630) 0.635 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 0.308 -0.308 7.260) 7.273 1.218 ( -4.082 4.082 11.915) 13.240 1.536 ( 0.379 -0.379 -2.915) 2.964 1.573 ( -0.403 0.403 -4.778) 4.812 1.659 ( -5.761 5.761 -5.094) 9.609 1.984 ( -0.883 0.883 10.471) 10.545 2.314 ( 2.074 -2.074 -0.850) 3.054 2.385 ( -0.992 0.992 0.209) 1.419 2.524 ( 3.759 -3.759 -9.091) 10.531 10.774 ( -0.326 0.326 0.092) 0.469 10.780 ( -0.529 0.529 0.109) 0.757 10.864 ( 0.843 -0.843 0.933) 1.513 22.689 ( -0.095 0.095 0.239) 0.274 22.698 ( 0.058 -0.058 0.249) 0.262 22.700 ( -0.010 0.010 0.294) 0.294 23.852 ( 0.063 -0.063 -0.017) 0.090 23.855 ( -0.026 0.026 0.125) 0.130 23.864 ( -0.039 0.039 -0.087) 0.103 25.390 ( -0.109 0.109 0.284) 0.323 25.392 ( -0.182 0.182 0.282) 0.382 25.414 ( 0.260 -0.260 0.109) 0.383 52.055 ( -4.607 4.607 -1.457) 6.676 52.158 ( -8.350 8.350 -1.241) 11.874 52.852 ( 6.606 -6.606 -8.305) 12.500 62.982 ( 1.707 -1.707 2.214) 3.275 62.985 ( 3.430 -3.430 -0.013) 4.850 63.231 ( 0.138 -0.138 0.478) 0.517 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 2.344 -2.344 2.988) 4.463 1.346 ( 3.775 -3.775 7.714) 9.381 1.517 ( -1.210 1.210 -0.776) 1.878 1.556 ( -1.670 1.670 -2.065) 3.137 1.782 ( -8.710 8.710 -5.030) 13.305 2.037 ( 3.476 -3.476 2.231) 5.399 2.269 ( 0.755 -0.755 2.941) 3.129 2.380 ( 1.102 -1.102 -5.550) 5.765 2.411 ( -1.011 1.011 0.097) 1.433 10.782 ( -0.295 0.295 0.034) 0.419 10.793 ( -0.502 0.502 0.061) 0.713 10.848 ( 1.140 -1.140 0.336) 1.646 22.693 ( -0.031 0.031 0.133) 0.141 22.697 ( 0.157 -0.157 0.040) 0.225 22.701 ( 0.084 -0.084 0.110) 0.162 23.850 ( 0.061 -0.061 -0.004) 0.086 23.858 ( -0.001 0.001 0.249) 0.249 23.863 ( -0.054 0.054 -0.232) 0.245 25.394 ( -0.022 0.022 0.109) 0.113 25.398 ( -0.154 0.154 0.141) 0.260 25.408 ( 0.364 -0.364 0.010) 0.515 52.158 ( -5.115 5.115 -0.569) 7.256 52.367 ( -8.936 8.936 2.146) 12.818 52.609 ( 6.266 -6.266 -7.143) 11.382 62.903 ( 3.488 -3.488 0.013) 4.933 62.978 ( 0.779 -0.779 1.905) 2.201 63.231 ( 0.218 -0.218 0.260) 0.403 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 3.969 -3.969 -0.000) 5.613 1.248 ( 7.685 -7.685 -0.000) 10.868 1.560 ( -2.338 2.338 0.000) 3.307 1.594 ( -2.382 2.382 0.000) 3.369 1.794 ( 5.520 -5.520 -0.000) 7.807 2.007 ( -0.823 0.823 0.000) 1.163 2.311 ( -0.290 0.290 0.000) 0.410 2.383 ( -5.780 5.780 0.000) 8.174 2.431 ( -0.645 0.645 0.000) 0.913 10.788 ( -0.135 0.135 0.000) 0.191 10.803 ( -0.267 0.267 0.000) 0.378 10.822 ( 1.187 -1.187 -0.000) 1.678 22.692 ( 0.267 -0.267 -0.000) 0.378 22.693 ( 0.066 -0.066 -0.000) 0.093 22.698 ( 0.203 -0.203 -0.000) 0.287 23.849 ( 0.032 -0.032 -0.000) 0.045 23.859 ( 0.084 -0.084 -0.000) 0.119 23.863 ( -0.101 0.101 0.000) 0.143 25.393 ( 0.126 -0.126 -0.000) 0.178 25.398 ( 0.463 -0.463 -0.000) 0.655 25.402 ( -0.124 0.124 0.000) 0.175 52.262 ( -3.914 3.914 0.000) 5.536 52.374 ( 7.715 -7.715 -0.000) 10.910 52.650 ( -11.820 11.820 0.000) 16.716 62.836 ( 2.181 -2.181 -0.000) 3.084 62.984 ( -0.249 0.249 0.000) 0.353 63.227 ( 0.284 -0.284 -0.000) 0.402 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -0.000 0.000 9.340) 9.340 1.004 ( -0.000 0.000 9.340) 9.340 1.549 ( 0.000 -0.000 -2.912) 2.912 1.566 ( 0.000 -0.000 -6.185) 6.185 1.566 ( 0.000 -0.000 -6.185) 6.185 1.960 ( -0.000 0.000 16.828) 16.828 2.360 ( -0.000 0.000 0.276) 0.276 2.360 ( -0.000 0.000 0.276) 0.276 2.626 ( 0.000 -0.000 -11.698) 11.698 10.766 ( -0.000 0.000 0.115) 0.115 10.766 ( -0.000 0.000 0.115) 0.115 10.885 ( -0.000 0.000 1.172) 1.172 22.686 ( -0.000 0.000 0.261) 0.261 22.699 ( -0.000 0.000 0.367) 0.367 22.699 ( -0.000 0.000 0.367) 0.367 23.854 ( 0.000 -0.000 -0.027) 0.027 23.854 ( 0.000 -0.000 -0.027) 0.027 23.864 ( -0.000 0.000 0.069) 0.069 25.387 ( -0.000 0.000 0.352) 0.352 25.387 ( -0.000 0.000 0.352) 0.352 25.421 ( -0.000 0.000 0.130) 0.130 51.936 ( 0.000 -0.000 -1.782) 1.782 51.936 ( 0.000 -0.000 -1.782) 1.782 53.030 ( 0.000 -0.000 -7.729) 7.729 63.034 ( -0.000 0.000 0.877) 0.877 63.075 ( 0.000 -0.000 -0.049) 0.049 63.235 ( -0.000 0.000 0.530) 0.530 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 0.446 -0.446 5.905) 5.939 1.189 ( -7.220 7.220 7.742) 12.814 1.505 ( -0.594 0.594 -4.584) 4.660 1.506 ( -0.516 0.516 -4.404) 4.464 1.525 ( -0.161 0.161 -2.775) 2.785 2.134 ( 0.952 -0.952 13.904) 13.970 2.349 ( 1.168 -1.168 0.047) 1.653 2.369 ( -0.579 0.579 0.153) 0.832 2.466 ( 1.632 -1.632 -11.794) 12.018 10.769 ( -0.201 0.201 0.057) 0.290 10.771 ( -0.333 0.333 0.059) 0.474 10.889 ( 0.526 -0.526 0.584) 0.945 22.689 ( -0.065 0.065 0.134) 0.162 22.702 ( 0.047 -0.047 0.176) 0.188 22.702 ( -0.006 0.006 0.182) 0.183 23.853 ( 0.035 -0.035 -0.013) 0.051 23.854 ( -0.076 0.076 0.008) 0.107 23.864 ( 0.035 -0.035 0.014) 0.051 25.391 ( -0.067 0.067 0.176) 0.200 25.391 ( -0.105 0.105 0.175) 0.229 25.420 ( 0.147 -0.147 0.066) 0.218 51.953 ( -2.810 2.810 -0.893) 4.073 51.981 ( -5.222 5.222 -0.944) 7.446 52.911 ( 4.220 -4.220 -4.248) 7.325 63.030 ( 0.981 -0.981 0.766) 1.585 63.050 ( 2.077 -2.077 -0.020) 2.938 63.238 ( 0.084 -0.084 0.299) 0.321 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 1.654 -1.654 -0.000) 2.339 1.462 ( 1.119 -1.119 -0.000) 1.583 1.485 ( -12.050 12.050 0.000) 17.041 1.501 ( 0.298 -0.298 -0.000) 0.421 1.504 ( -1.448 1.448 0.000) 2.048 2.166 ( 4.613 -4.613 -0.000) 6.524 2.329 ( 0.999 -0.999 -0.000) 1.413 2.341 ( 1.003 -1.003 -0.000) 1.418 2.388 ( -0.963 0.963 0.000) 1.362 10.775 ( -0.314 0.314 0.000) 0.444 10.781 ( -0.528 0.528 0.000) 0.747 10.875 ( 0.964 -0.964 -0.000) 1.364 22.692 ( -0.087 0.087 0.000) 0.124 22.701 ( 0.120 -0.120 -0.000) 0.169 22.703 ( 0.027 -0.027 -0.000) 0.038 23.852 ( 0.058 -0.058 -0.000) 0.082 23.857 ( -0.144 0.144 0.000) 0.203 23.863 ( 0.082 -0.082 -0.000) 0.116 25.393 ( -0.076 0.076 0.000) 0.107 25.395 ( -0.158 0.158 0.000) 0.224 25.416 ( 0.280 -0.280 -0.000) 0.396 52.037 ( -4.769 4.769 0.000) 6.745 52.144 ( -9.182 9.182 0.000) 12.986 52.750 ( 7.346 -7.346 -0.000) 10.388 62.985 ( 3.413 -3.413 -0.000) 4.827 63.010 ( 1.131 -1.131 -0.000) 1.599 63.237 ( 0.160 -0.160 -0.000) 0.226 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -0.000 0.000 0.000) 0.000 1.137 ( -0.000 0.000 0.000) 0.000 1.470 ( -0.000 0.000 0.000) 0.000 1.470 ( -0.000 0.000 0.000) 0.000 1.514 ( -0.000 0.000 0.000) 0.000 2.283 ( 0.000 -0.000 -0.000) 0.000 2.362 ( -0.000 0.000 0.000) 0.000 2.363 ( -0.000 0.000 0.000) 0.000 2.363 ( -0.000 0.000 0.000) 0.000 10.767 ( -0.000 0.000 0.000) 0.000 10.767 ( -0.000 0.000 0.000) 0.000 10.898 ( -0.000 0.000 0.000) 0.000 22.689 ( -0.000 0.000 0.000) 0.000 22.703 ( -0.000 0.000 0.000) 0.000 22.703 ( -0.000 0.000 0.000) 0.000 23.853 ( -0.000 0.000 0.000) 0.000 23.853 ( -0.000 0.000 0.000) 0.000 23.865 ( -0.000 0.000 0.000) 0.000 25.391 ( -0.000 0.000 0.000) 0.000 25.391 ( -0.000 0.000 0.000) 0.000 25.422 ( -0.000 0.000 0.000) 0.000 51.914 ( -0.000 0.000 0.000) 0.000 51.914 ( -0.000 0.000 0.000) 0.000 52.936 ( -0.000 0.000 0.000) 0.000 63.045 ( -0.000 0.000 0.000) 0.000 63.075 ( -0.000 0.000 0.000) 0.000 63.241 ( -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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -0.000 6.193 9.327) 11.195 0.606 ( -0.000 7.884 10.786) 13.360 1.137 ( -0.000 6.324 18.408) 19.464 1.726 ( 0.000 -0.862 -4.039) 4.130 1.765 ( 0.000 -1.940 -2.399) 3.085 1.858 ( -0.000 4.597 -1.369) 4.797 2.347 ( 0.000 -0.450 -0.292) 0.537 2.389 ( -0.000 2.523 -0.697) 2.617 2.946 ( 0.000 -6.514 -5.786) 8.713 10.763 ( -0.000 0.450 0.340) 0.564 10.766 ( -0.000 0.710 0.031) 0.710 10.800 ( -0.000 -0.221 1.708) 1.723 22.671 ( -0.000 0.209 0.401) 0.452 22.676 ( -0.000 0.254 0.546) 0.602 22.676 ( -0.000 0.262 0.526) 0.587 23.853 ( 0.000 -0.148 -0.036) 0.153 23.856 ( 0.000 0.017 -0.021) 0.027 23.862 ( -0.000 0.142 0.087) 0.167 25.366 ( -0.000 0.296 0.535) 0.611 25.369 ( -0.000 0.471 0.471) 0.666 25.408 ( -0.000 -0.189 0.207) 0.281 52.079 ( -0.000 1.611 -1.380) 2.121 52.201 ( -0.000 8.993 -3.261) 9.566 53.384 ( 0.000 -8.276 -8.667) 11.983 62.944 ( 0.000 -6.034 -0.657) 6.069 63.054 ( 0.000 -1.317 -0.538) 1.423 63.206 ( -0.000 0.146 0.506) 0.526 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 0.736 5.367 8.480) 10.063 0.833 ( -0.691 6.720 10.959) 12.874 1.431 ( -4.749 7.543 14.094) 16.676 1.668 ( -0.348 -1.091 -4.288) 4.438 1.710 ( 0.068 -2.183 -2.837) 3.580 1.906 ( -0.289 4.964 -0.603) 5.009 2.346 ( -1.483 -0.614 -0.626) 1.723 2.405 ( 0.131 2.299 -1.184) 2.589 2.766 ( 3.005 -8.634 -6.948) 11.482 10.774 ( -0.043 0.703 0.069) 0.708 10.777 ( -0.278 0.753 0.299) 0.857 10.814 ( 0.096 -0.518 1.485) 1.576 22.678 ( -0.073 0.246 0.382) 0.460 22.685 ( -0.061 0.216 0.437) 0.492 22.686 ( -0.065 0.254 0.484) 0.551 23.851 ( 0.003 -0.126 -0.003) 0.126 23.855 ( 0.157 0.034 0.000) 0.161 23.865 ( -0.157 0.102 0.031) 0.190 25.377 ( -0.129 0.371 0.517) 0.649 25.380 ( -0.094 0.425 0.403) 0.593 25.408 ( 0.088 -0.216 0.173) 0.290 52.126 ( -3.274 4.159 -0.105) 5.294 52.265 ( -1.425 6.836 -3.175) 7.671 53.159 ( 1.602 -9.433 -10.143) 13.944 62.874 ( 0.316 -5.172 0.645) 5.222 63.009 ( 3.470 -1.558 -0.466) 3.832 63.214 ( 0.067 0.147 0.495) 0.520 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 1.646 3.141 6.773) 7.645 1.003 ( 3.290 3.695 10.277) 11.406 1.603 ( -1.133 -0.822 -3.537) 3.804 1.654 ( -0.326 -1.540 -2.586) 3.027 1.750 ( -8.197 8.179 8.851) 14.575 1.954 ( 0.242 3.258 0.383) 3.290 2.337 ( -0.597 -0.813 -3.479) 3.622 2.412 ( -0.359 1.200 -1.133) 1.689 2.543 ( 3.975 -8.506 -5.461) 10.862 10.781 ( -0.214 0.442 -0.206) 0.533 10.794 ( 0.013 0.860 0.553) 1.023 10.819 ( 0.191 -0.722 0.927) 1.191 22.685 ( -0.007 0.180 0.296) 0.346 22.692 ( -0.043 0.103 0.249) 0.273 22.693 ( -0.013 0.157 0.329) 0.365 23.850 ( 0.008 -0.080 0.042) 0.091 23.853 ( 0.202 0.032 0.043) 0.209 23.868 ( -0.196 0.054 -0.060) 0.212 25.387 ( -0.031 0.307 0.307) 0.435 25.389 ( -0.090 0.267 0.373) 0.467 25.405 ( 0.118 -0.215 0.080) 0.258 52.222 ( -2.310 5.998 -0.627) 6.458 52.320 ( -2.964 2.169 -0.128) 3.675 52.927 ( -0.987 -7.454 -11.208) 13.497 62.840 ( 0.186 -2.908 2.069) 3.573 62.941 ( 4.917 -1.044 0.266) 5.034 63.219 ( 0.184 0.086 0.413) 0.460 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 4.149 0.000 4.149) 5.867 1.067 ( 7.472 -0.000 7.472) 10.567 1.579 ( -2.694 0.000 -2.694) 3.810 1.629 ( -1.527 0.000 -1.527) 2.160 1.954 ( -1.590 0.000 -1.590) 2.248 1.977 ( 0.534 -0.000 0.534) 0.754 2.256 ( -1.805 0.000 -1.805) 2.553 2.428 ( -0.717 0.000 -0.717) 1.014 2.430 ( -0.202 -0.000 -0.202) 0.285 10.784 ( -0.272 -0.000 -0.272) 0.384 10.804 ( 0.581 0.000 0.581) 0.822 10.817 ( 0.253 0.000 0.253) 0.358 22.688 ( 0.156 0.000 0.156) 0.220 22.694 ( 0.055 0.000 0.055) 0.078 22.696 ( 0.138 -0.000 0.138) 0.195 23.850 ( 0.036 0.000 0.036) 0.051 23.852 ( 0.135 -0.000 0.135) 0.191 23.869 ( -0.149 0.000 -0.149) 0.211 25.391 ( 0.086 0.000 0.086) 0.122 25.395 ( 0.232 0.000 0.232) 0.328 25.403 ( 0.022 0.000 0.022) 0.031 52.266 ( -2.231 0.000 -2.231) 3.156 52.364 ( 1.319 0.000 1.319) 1.865 52.809 ( -8.472 -0.000 -8.472) 11.981 62.841 ( 1.222 0.000 1.222) 1.728 62.900 ( 3.123 0.000 3.123) 4.417 63.221 ( 0.303 0.000 0.303) 0.428 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -0.000 4.590 10.807) 11.741 0.854 ( -0.000 7.135 10.616) 12.791 1.528 ( -0.000 0.885 14.082) 14.110 1.626 ( 0.000 -0.820 -4.445) 4.520 1.688 ( 0.000 -0.987 -4.311) 4.422 1.810 ( -0.000 7.102 -1.573) 7.274 2.344 ( 0.000 -0.742 0.008) 0.742 2.372 ( -0.000 1.495 -0.556) 1.595 2.786 ( 0.000 -6.353 -8.200) 10.373 10.767 ( -0.000 0.384 0.019) 0.385 10.771 ( -0.000 0.742 0.336) 0.814 10.841 ( -0.000 -0.625 1.710) 1.821 22.680 ( -0.000 0.170 0.402) 0.437 22.689 ( -0.000 0.103 0.511) 0.521 22.689 ( -0.000 0.137 0.538) 0.555 23.852 ( 0.000 -0.131 0.014) 0.132 23.855 ( -0.000 0.053 -0.023) 0.058 23.863 ( -0.000 0.085 0.038) 0.093 25.379 ( -0.000 0.264 0.546) 0.607 25.380 ( -0.000 0.313 0.453) 0.551 25.413 ( 0.000 -0.246 0.216) 0.328 52.046 ( -0.000 4.689 -1.353) 4.881 52.109 ( -0.000 8.519 -4.194) 9.495 53.156 ( 0.000 -8.101 -10.706) 13.425 62.954 ( 0.000 -5.204 1.376) 5.383 63.045 ( 0.000 -1.831 -0.221) 1.845 63.220 ( -0.000 0.021 0.627) 0.627 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 3.939 4.398 9.289) 11.007 1.087 ( -2.915 4.998 11.173) 12.582 1.566 ( -0.048 -1.076 -3.829) 3.977 1.627 ( 0.100 -0.614 -4.182) 4.228 1.678 ( -4.361 4.629 3.180) 7.110 1.908 ( -1.095 4.936 4.084) 6.500 2.327 ( 1.020 -1.199 -0.959) 1.844 2.383 ( -0.858 0.853 -0.536) 1.323 2.596 ( 2.266 -7.230 -7.954) 10.985 10.772 ( -0.282 0.280 -0.115) 0.414 10.786 ( -0.032 1.150 0.386) 1.213 10.846 ( 0.308 -1.063 1.217) 1.645 22.687 ( -0.031 0.189 0.318) 0.371 22.694 ( 0.008 0.016 0.327) 0.327 22.696 ( -0.012 0.099 0.383) 0.396 23.851 ( 0.012 -0.094 0.055) 0.109 23.855 ( 0.107 0.069 0.033) 0.132 23.865 ( -0.115 0.033 -0.062) 0.135 25.388 ( -0.021 0.250 0.328) 0.412 25.389 ( -0.111 0.318 0.403) 0.525 25.412 ( 0.121 -0.318 0.152) 0.373 52.114 ( -0.650 7.400 -1.203) 7.525 52.190 ( -5.415 7.624 -2.355) 9.643 52.915 ( 2.099 -9.946 -10.374) 14.524 62.915 ( 0.268 -4.697 2.262) 5.221 63.006 ( 2.915 -1.530 0.315) 3.307 63.226 ( 0.132 -0.003 0.543) 0.559 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 6.265 2.524 6.105) 9.104 1.242 ( 2.798 -0.995 10.124) 10.550 1.524 ( -1.446 -0.343 -2.682) 3.066 1.587 ( -0.998 0.475 -2.896) 3.100 1.818 ( -8.834 5.897 -4.393) 11.494 2.002 ( 0.615 0.382 4.204) 4.266 2.262 ( 2.764 -1.963 -0.906) 3.509 2.400 ( -1.826 0.058 -0.654) 1.940 2.435 ( 1.389 -2.600 -4.057) 5.015 10.776 ( -0.491 0.010 -0.166) 0.519 10.804 ( 0.250 1.341 0.347) 1.407 10.837 ( 0.584 -1.343 0.599) 1.583 22.692 ( 0.051 0.102 0.217) 0.245 22.696 ( 0.075 -0.075 0.103) 0.148 22.700 ( 0.076 0.001 0.196) 0.210 23.851 ( 0.077 -0.029 0.034) 0.089 23.855 ( 0.083 0.009 0.167) 0.187 23.865 ( -0.148 0.022 -0.180) 0.234 25.392 ( -0.009 0.067 0.147) 0.162 25.398 ( -0.015 0.303 0.286) 0.417 25.407 ( 0.222 -0.351 0.035) 0.417 52.184 ( -2.418 4.786 -1.737) 5.637 52.348 ( -5.542 6.778 2.202) 9.027 52.669 ( 0.190 -7.634 -10.253) 12.784 62.886 ( 1.188 -2.841 1.162) 3.291 62.970 ( 3.030 -0.377 2.141) 3.730 63.229 ( 0.278 -0.059 0.401) 0.491 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 8.599 0.005 2.245) 8.887 1.219 ( 7.663 -6.483 4.637) 11.057 1.542 ( -3.381 1.006 -0.269) 3.537 1.600 ( -2.394 1.735 -0.751) 3.051 1.813 ( 1.212 -5.446 -6.347) 8.450 1.990 ( 0.464 -1.577 0.331) 1.677 2.294 ( -2.238 1.894 2.612) 3.927 2.384 ( -2.081 1.247 -1.987) 3.136 2.445 ( -2.078 3.603 0.536) 4.194 10.779 ( -0.535 -0.320 -0.118) 0.634 10.815 ( 0.792 -0.311 0.369) 0.927 10.820 ( 0.659 0.193 -0.038) 0.688 22.691 ( 0.249 -0.186 0.084) 0.322 22.695 ( 0.137 -0.008 -0.012) 0.138 22.699 ( 0.227 -0.120 0.050) 0.262 23.850 ( 0.091 0.027 0.008) 0.095 23.857 ( 0.049 -0.071 0.207) 0.224 23.865 ( -0.119 0.036 -0.204) 0.239 25.392 ( 0.097 -0.149 0.038) 0.182 25.398 ( 0.404 -0.396 0.033) 0.566 25.404 ( 0.041 0.277 0.059) 0.286 52.239 ( -4.062 -0.220 -0.132) 4.070 52.352 ( 4.106 -7.899 -1.802) 9.083 52.671 ( -10.986 10.260 -2.809) 15.292 62.852 ( 2.650 0.087 0.147) 2.655 62.979 ( 0.853 0.727 2.385) 2.635 63.227 ( 0.394 -0.123 0.210) 0.463 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 9.316 -2.257 -0.000) 9.585 1.050 ( 9.509 -9.196 -0.000) 13.228 1.600 ( -4.159 1.372 0.000) 4.380 1.625 ( 9.863 -7.093 -0.000) 12.149 1.651 ( -2.876 2.212 0.000) 3.629 1.958 ( -0.719 -4.997 -0.000) 5.049 2.325 ( -0.343 0.828 0.000) 0.897 2.409 ( -2.198 -1.375 -0.000) 2.593 2.593 ( -6.781 9.806 0.000) 11.923 10.778 ( -0.396 -0.587 -0.000) 0.708 10.794 ( 0.717 -1.194 -0.000) 1.392 10.822 ( 1.173 0.981 0.000) 1.529 22.685 ( 0.348 -0.269 -0.000) 0.440 22.691 ( 0.304 -0.111 -0.000) 0.323 22.693 ( 0.383 -0.217 -0.000) 0.441 23.850 ( 0.046 0.077 0.000) 0.089 23.857 ( 0.025 -0.085 -0.000) 0.089 23.865 ( -0.045 -0.005 0.000) 0.045 25.387 ( 0.508 -0.442 -0.000) 0.673 25.388 ( 0.254 -0.330 -0.000) 0.416 25.407 ( 0.123 0.275 0.000) 0.301 52.192 ( 2.695 -7.640 -0.000) 8.101 52.273 ( -4.604 -3.869 -0.000) 6.014 52.920 ( -11.039 11.603 0.000) 16.015 62.843 ( 2.124 3.114 0.000) 3.769 63.006 ( -0.291 1.465 0.000) 1.494 63.222 ( 0.476 -0.164 -0.000) 0.504 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -0.000 6.156 8.859) 10.788 1.083 ( -0.000 5.361 10.430) 11.727 1.534 ( 0.000 -0.883 -3.462) 3.572 1.575 ( 0.000 0.360 -5.067) 5.079 1.594 ( 0.000 2.498 -5.626) 6.156 1.973 ( -0.000 1.157 13.343) 13.393 2.346 ( 0.000 -1.063 0.137) 1.071 2.365 ( -0.000 0.326 -0.150) 0.359 2.571 ( 0.000 -4.544 -10.457) 11.401 10.767 ( -0.000 0.108 0.009) 0.108 10.777 ( -0.000 0.977 0.205) 0.998 10.874 ( -0.000 -0.936 1.054) 1.410 22.688 ( -0.000 0.140 0.249) 0.286 22.698 ( -0.000 -0.037 0.310) 0.312 22.699 ( -0.000 0.038 0.328) 0.330 23.853 ( 0.000 -0.047 0.030) 0.056 23.855 ( -0.000 0.083 -0.015) 0.085 23.864 ( 0.000 -0.027 0.003) 0.027 25.389 ( -0.000 0.148 0.284) 0.321 25.390 ( -0.000 0.242 0.344) 0.420 25.417 ( 0.000 -0.266 0.125) 0.294 52.021 ( -0.000 7.195 -0.822) 7.242 52.028 ( -0.000 6.915 -2.596) 7.386 52.932 ( 0.000 -8.148 -7.802) 11.281 62.991 ( 0.000 -4.038 1.410) 4.277 63.044 ( 0.000 -1.586 0.162) 1.595 63.233 ( -0.000 -0.065 0.505) 0.509 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 8.018 4.821 5.455) 10.830 1.343 ( -5.373 3.986 11.021) 12.892 1.494 ( -0.673 -0.811 -2.202) 2.442 1.534 ( -0.399 0.834 -2.934) 3.076 1.577 ( -5.392 4.996 -8.664) 11.363 2.096 ( 1.282 -2.139 8.389) 8.752 2.313 ( 2.371 -1.803 0.039) 2.979 2.371 ( -1.828 -0.977 -1.768) 2.725 2.415 ( 0.846 -1.562 -6.019) 6.276 10.770 ( -0.387 0.002 -0.047) 0.389 10.793 ( 0.079 1.390 0.148) 1.400 10.866 ( 0.435 -1.379 0.465) 1.519 22.692 ( -0.022 0.160 0.124) 0.204 22.700 ( 0.073 -0.122 0.119) 0.185 22.702 ( 0.019 -0.001 0.144) 0.146 23.852 ( 0.100 -0.010 0.020) 0.102 23.856 ( -0.092 0.104 0.067) 0.154 23.863 ( -0.006 -0.085 -0.077) 0.115 25.393 ( -0.047 0.089 0.115) 0.153 25.396 ( -0.037 0.315 0.168) 0.359 25.414 ( 0.149 -0.364 0.054) 0.397 52.080 ( -0.800 6.731 -1.108) 6.868 52.167 ( -6.559 10.348 -0.185) 12.253 52.731 ( 3.080 -10.865 -4.614) 12.200 62.951 ( 0.618 -4.344 0.666) 4.438 63.022 ( 2.012 -0.719 0.729) 2.258 63.236 ( 0.160 -0.078 0.281) 0.333 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 9.376 2.632 0.000) 9.739 1.393 ( 4.927 -4.898 -0.000) 6.947 1.500 ( -2.406 0.426 0.000) 2.443 1.549 ( -1.834 1.730 0.000) 2.521 1.707 ( -11.736 5.088 0.000) 12.791 2.054 ( 4.760 -3.864 -0.000) 6.131 2.310 ( 0.119 -0.312 -0.000) 0.334 2.322 ( -0.472 0.207 0.000) 0.516 2.410 ( -1.262 0.916 0.000) 1.559 10.774 ( -0.593 -0.161 -0.000) 0.614 10.808 ( 0.340 1.517 0.000) 1.554 10.845 ( 0.730 -1.566 -0.000) 1.728 22.694 ( 0.024 0.122 0.000) 0.125 22.697 ( 0.173 -0.195 -0.000) 0.261 22.702 ( 0.109 -0.061 -0.000) 0.124 23.851 ( 0.124 0.004 -0.000) 0.124 23.860 ( -0.033 -0.030 0.000) 0.045 23.860 ( -0.080 0.026 0.000) 0.084 25.394 ( -0.017 -0.020 -0.000) 0.026 25.401 ( -0.007 0.338 0.000) 0.338 25.407 ( 0.298 -0.430 -0.000) 0.523 52.164 ( -3.304 4.404 0.000) 5.505 52.394 ( -9.690 12.160 0.000) 15.549 52.523 ( 4.811 -11.795 -0.000) 12.739 62.897 ( 2.013 -2.705 -0.000) 3.372 63.002 ( 1.735 0.086 -0.000) 1.737 63.234 ( 0.304 -0.107 -0.000) 0.322 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -0.000 5.739 0.000) 5.739 1.247 ( -0.000 8.396 0.000) 8.396 1.469 ( 0.000 -0.010 0.000) 0.010 1.480 ( -0.000 0.480 0.000) 0.480 1.514 ( -0.000 0.017 0.000) 0.017 2.226 ( 0.000 -4.301 -0.000) 4.301 2.342 ( 0.000 -1.490 0.000) 1.490 2.348 ( 0.000 -1.196 0.000) 1.196 2.377 ( -0.000 0.800 0.000) 0.800 10.767 ( -0.000 0.001 0.000) 0.001 10.780 ( -0.000 1.067 0.000) 1.067 10.886 ( 0.000 -1.054 0.000) 1.054 22.691 ( -0.000 0.128 0.000) 0.128 22.702 ( 0.000 -0.093 0.000) 0.093 22.703 ( 0.000 -0.001 0.000) 0.001 23.853 ( -0.000 0.010 0.000) 0.010 23.854 ( -0.000 0.095 0.000) 0.095 23.864 ( 0.000 -0.093 0.000) 0.093 25.392 ( -0.000 0.084 0.000) 0.084 25.394 ( -0.000 0.234 0.000) 0.234 25.419 ( 0.000 -0.275 0.000) 0.275 51.997 ( -0.000 6.263 0.000) 6.263 52.011 ( -0.000 8.156 0.000) 8.156 52.837 ( 0.000 -8.318 0.000) 8.318 63.007 ( 0.000 -3.903 0.000) 3.903 63.048 ( 0.000 -1.038 0.000) 1.038 63.240 ( 0.000 -0.085 0.000) 0.085 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -0.000 0.551 12.124) 12.136 1.247 ( 0.000 7.455 7.465) 10.550 1.514 ( -0.000 -0.801 -3.071) 3.174 1.574 ( 0.000 -0.497 -3.722) 3.755 1.683 ( -0.000 4.690 -6.192) 7.767 2.007 ( 0.000 1.475 6.342) 6.511 2.320 ( -0.000 -1.022 -0.112) 1.029 2.359 ( -0.000 -1.476 -2.024) 2.505 2.454 ( 0.000 -4.095 -5.214) 6.630 10.770 ( -0.000 0.172 -0.268) 0.318 10.807 ( -0.000 1.574 0.440) 1.634 10.844 ( -0.000 -1.519 0.743) 1.691 22.692 ( -0.000 0.213 0.218) 0.305 22.697 ( 0.000 -0.092 0.175) 0.197 22.700 ( -0.000 0.062 0.228) 0.236 23.852 ( -0.000 -0.047 0.113) 0.122 23.857 ( 0.000 0.133 0.015) 0.134 23.863 ( 0.000 -0.078 -0.109) 0.134 25.392 ( -0.000 0.138 0.133) 0.192 25.397 ( 0.000 0.406 0.323) 0.519 25.410 ( 0.000 -0.386 0.087) 0.395 52.172 ( -0.000 3.925 -3.434) 5.215 52.245 ( -0.000 11.703 1.693) 11.825 52.685 ( -0.000 -12.601 -8.456) 15.175 62.897 ( 0.000 -2.774 1.862) 3.341 63.014 ( 0.000 -0.989 0.965) 1.382 63.233 ( 0.000 0.016 0.429) 0.430 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 8.500 0.000 8.500) 12.021 1.363 ( 4.418 -0.000 4.418) 6.248 1.483 ( -1.188 0.000 -1.188) 1.680 1.545 ( -1.940 0.000 -1.940) 2.743 1.667 ( -9.141 0.000 -9.141) 12.928 2.059 ( 2.670 -0.000 2.670) 3.777 2.286 ( 1.695 0.000 1.695) 2.397 2.346 ( -2.450 -0.000 -2.450) 3.466 2.406 ( -0.811 0.000 -0.811) 1.147 10.770 ( -0.219 0.000 -0.219) 0.310 10.829 ( 0.359 -0.000 0.359) 0.507 10.830 ( 0.207 0.000 0.207) 0.293 22.696 ( 0.110 0.000 0.110) 0.156 22.697 ( 0.034 -0.000 0.034) 0.048 22.702 ( 0.081 0.000 0.081) 0.115 23.852 ( 0.082 0.000 0.082) 0.115 23.858 ( 0.083 -0.000 0.083) 0.118 23.861 ( -0.156 0.000 -0.156) 0.220 25.394 ( 0.028 0.000 0.028) 0.039 25.404 ( 0.129 0.000 0.129) 0.182 25.405 ( 0.048 -0.000 0.048) 0.068 52.172 ( -1.389 0.000 -1.389) 1.964 52.415 ( 0.638 0.000 0.638) 0.903 52.474 ( -4.420 -0.000 -4.420) 6.251 62.893 ( 0.734 0.000 0.734) 1.038 63.013 ( 1.340 0.000 1.340) 1.895 63.235 ( 0.236 0.000 0.236) 0.334 ======================= 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 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -0.000 6.318 0.000) 6.318 1.437 ( -0.000 5.972 -0.000) 5.972 1.464 ( 0.000 -2.471 0.000) 2.471 1.469 ( 0.000 -0.006 0.000) 0.006 1.514 ( -0.000 0.010 0.000) 0.010 2.121 ( 0.000 -3.619 -0.000) 3.619 2.312 ( 0.000 -0.696 0.000) 0.696 2.318 ( 0.000 -1.090 0.000) 1.090 2.391 ( -0.000 0.335 0.000) 0.335 10.767 ( -0.000 0.001 0.000) 0.001 10.813 ( -0.000 1.719 0.000) 1.719 10.853 ( 0.000 -1.711 0.000) 1.711 22.695 ( -0.000 0.194 0.000) 0.194 22.699 ( 0.000 -0.172 0.000) 0.172 22.703 ( 0.000 -0.001 0.000) 0.001 23.854 ( -0.000 0.006 0.000) 0.006 23.857 ( -0.000 0.152 0.000) 0.152 23.861 ( 0.000 -0.151 0.000) 0.151 25.394 ( -0.000 0.051 0.000) 0.051 25.401 ( -0.000 0.394 0.000) 0.394 25.411 ( 0.000 -0.419 0.000) 0.419 52.132 ( -0.000 3.906 0.000) 3.906 52.265 ( -0.000 13.261 0.000) 13.261 52.580 ( 0.000 -13.360 0.000) 13.360 62.917 ( 0.000 -2.678 0.000) 2.678 63.031 ( 0.000 -0.439 0.000) 0.439 63.238 ( 0.000 -0.031 0.000) 0.031 =================== 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 10.0 346.994 346.994 346.994 0.000 -0.000 -0.000 3/27000 20.0 78.992 78.992 78.992 0.000 -0.000 -0.000 3/27000 30.0 44.167 44.167 44.167 0.000 -0.000 -0.000 3/27000 40.0 31.352 31.352 31.352 0.000 -0.000 -0.000 3/27000 50.0 24.532 24.532 24.532 0.000 -0.000 -0.000 3/27000 60.0 20.228 20.228 20.228 0.000 -0.000 -0.000 3/27000 70.0 17.239 17.239 17.239 0.000 -0.000 -0.000 3/27000 80.0 15.034 15.034 15.034 0.000 -0.000 -0.000 3/27000 90.0 13.335 13.335 13.335 0.000 -0.000 -0.000 3/27000 100.0 11.984 11.984 11.984 0.000 -0.000 -0.000 3/27000 110.0 10.882 10.882 10.882 0.000 -0.000 -0.000 3/27000 120.0 9.966 9.966 9.966 0.000 -0.000 -0.000 3/27000 130.0 9.191 9.191 9.191 0.000 -0.000 -0.000 3/27000 140.0 8.527 8.527 8.527 0.000 -0.000 -0.000 3/27000 150.0 7.951 7.951 7.951 0.000 -0.000 -0.000 3/27000 160.0 7.446 7.446 7.446 0.000 -0.000 -0.000 3/27000 170.0 7.001 7.001 7.001 0.000 -0.000 -0.000 3/27000 180.0 6.605 6.605 6.605 0.000 -0.000 -0.000 3/27000 190.0 6.250 6.250 6.250 0.000 -0.000 -0.000 3/27000 200.0 5.931 5.931 5.931 0.000 -0.000 -0.000 3/27000 210.0 5.642 5.642 5.642 0.000 -0.000 -0.000 3/27000 220.0 5.380 5.380 5.380 0.000 -0.000 -0.000 3/27000 230.0 5.141 5.141 5.141 0.000 -0.000 -0.000 3/27000 240.0 4.922 4.922 4.922 0.000 -0.000 -0.000 3/27000 250.0 4.721 4.721 4.721 0.000 -0.000 -0.000 3/27000 260.0 4.536 4.536 4.536 0.000 -0.000 -0.000 3/27000 270.0 4.364 4.364 4.364 0.000 -0.000 -0.000 3/27000 280.0 4.206 4.206 4.206 0.000 -0.000 -0.000 3/27000 290.0 4.058 4.058 4.058 0.000 -0.000 -0.000 3/27000 300.0 3.920 3.920 3.920 0.000 -0.000 -0.000 3/27000 310.0 3.792 3.792 3.792 0.000 -0.000 -0.000 3/27000 320.0 3.672 3.672 3.672 0.000 -0.000 -0.000 3/27000 330.0 3.559 3.559 3.559 0.000 -0.000 -0.000 3/27000 340.0 3.453 3.453 3.453 0.000 -0.000 -0.000 3/27000 350.0 3.354 3.354 3.354 0.000 -0.000 -0.000 3/27000 360.0 3.260 3.260 3.260 0.000 -0.000 -0.000 3/27000 370.0 3.171 3.171 3.171 0.000 -0.000 -0.000 3/27000 380.0 3.087 3.087 3.087 0.000 -0.000 -0.000 3/27000 390.0 3.008 3.008 3.008 0.000 -0.000 -0.000 3/27000 400.0 2.932 2.932 2.932 0.000 -0.000 -0.000 3/27000 410.0 2.861 2.861 2.861 0.000 -0.000 -0.000 3/27000 420.0 2.793 2.793 2.793 0.000 -0.000 -0.000 3/27000 430.0 2.728 2.728 2.728 0.000 -0.000 -0.000 3/27000 440.0 2.666 2.666 2.666 0.000 -0.000 -0.000 3/27000 450.0 2.608 2.608 2.608 0.000 -0.000 -0.000 3/27000 460.0 2.551 2.551 2.551 0.000 -0.000 -0.000 3/27000 470.0 2.498 2.498 2.498 0.000 -0.000 -0.000 3/27000 480.0 2.446 2.446 2.446 0.000 -0.000 -0.000 3/27000 490.0 2.397 2.397 2.397 0.000 -0.000 -0.000 3/27000 500.0 2.350 2.350 2.350 0.000 -0.000 -0.000 3/27000 510.0 2.304 2.304 2.304 0.000 -0.000 -0.000 3/27000 520.0 2.261 2.261 2.261 0.000 -0.000 -0.000 3/27000 530.0 2.219 2.219 2.219 0.000 -0.000 -0.000 3/27000 540.0 2.179 2.179 2.179 0.000 -0.000 -0.000 3/27000 550.0 2.140 2.140 2.140 0.000 -0.000 -0.000 3/27000 560.0 2.103 2.103 2.103 0.000 -0.000 -0.000 3/27000 570.0 2.067 2.067 2.067 0.000 -0.000 -0.000 3/27000 580.0 2.032 2.032 2.032 0.000 -0.000 -0.000 3/27000 590.0 1.999 1.999 1.999 0.000 -0.000 -0.000 3/27000 600.0 1.966 1.966 1.966 0.000 -0.000 -0.000 3/27000 610.0 1.935 1.935 1.935 0.000 -0.000 -0.000 3/27000 620.0 1.905 1.905 1.905 0.000 -0.000 -0.000 3/27000 630.0 1.876 1.876 1.876 0.000 -0.000 -0.000 3/27000 640.0 1.847 1.847 1.847 0.000 -0.000 -0.000 3/27000 650.0 1.820 1.820 1.820 0.000 -0.000 -0.000 3/27000 660.0 1.793 1.793 1.793 0.000 -0.000 -0.000 3/27000 670.0 1.768 1.768 1.768 0.000 -0.000 -0.000 3/27000 680.0 1.743 1.743 1.743 0.000 -0.000 -0.000 3/27000 690.0 1.718 1.718 1.718 0.000 -0.000 -0.000 3/27000 700.0 1.695 1.695 1.695 0.000 -0.000 -0.000 3/27000 710.0 1.672 1.672 1.672 0.000 -0.000 -0.000 3/27000 720.0 1.650 1.650 1.650 0.000 -0.000 -0.000 3/27000 730.0 1.628 1.628 1.628 0.000 -0.000 -0.000 3/27000 740.0 1.607 1.607 1.607 0.000 -0.000 -0.000 3/27000 750.0 1.587 1.587 1.587 0.000 -0.000 -0.000 3/27000 760.0 1.567 1.567 1.567 0.000 -0.000 -0.000 3/27000 770.0 1.547 1.547 1.547 0.000 -0.000 -0.000 3/27000 780.0 1.529 1.529 1.529 0.000 -0.000 -0.000 3/27000 790.0 1.510 1.510 1.510 0.000 -0.000 -0.000 3/27000 800.0 1.492 1.492 1.492 0.000 -0.000 -0.000 3/27000 810.0 1.475 1.475 1.475 0.000 -0.000 -0.000 3/27000 820.0 1.458 1.458 1.458 0.000 -0.000 -0.000 3/27000 830.0 1.441 1.441 1.441 0.000 -0.000 -0.000 3/27000 840.0 1.425 1.425 1.425 0.000 -0.000 -0.000 3/27000 850.0 1.409 1.409 1.409 0.000 -0.000 -0.000 3/27000 860.0 1.393 1.393 1.393 0.000 -0.000 -0.000 3/27000 870.0 1.378 1.378 1.378 0.000 -0.000 -0.000 3/27000 880.0 1.363 1.363 1.363 0.000 -0.000 -0.000 3/27000 890.0 1.349 1.349 1.349 0.000 -0.000 -0.000 3/27000 900.0 1.335 1.335 1.335 0.000 -0.000 -0.000 3/27000 910.0 1.321 1.321 1.321 0.000 -0.000 -0.000 3/27000 920.0 1.307 1.307 1.307 0.000 -0.000 -0.000 3/27000 930.0 1.294 1.294 1.294 0.000 -0.000 -0.000 3/27000 940.0 1.281 1.281 1.281 0.000 -0.000 -0.000 3/27000 950.0 1.268 1.268 1.268 0.000 -0.000 -0.000 3/27000 960.0 1.256 1.256 1.256 0.000 -0.000 -0.000 3/27000 970.0 1.244 1.244 1.244 0.000 -0.000 -0.000 3/27000 980.0 1.232 1.232 1.232 0.000 -0.000 -0.000 3/27000 990.0 1.220 1.220 1.220 0.000 -0.000 -0.000 3/27000 1000.0 1.209 1.209 1.209 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 2026-01-08 21:08:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|