----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:45:18]------------------------- 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 3.571555075000000 3.571555075000000 b 3.571555075000000 0.000000000000000 3.571555075000000 c 3.571555075000000 3.571555075000000 0.000000000000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 *3 H 0.23022406552891 0.76977593447109 0.76977593447109 1.008 4 H 0.76977593447109 0.23022406552891 0.76977593447109 1.008 5 H 0.23022406552891 0.23022406552891 0.76977593447109 1.008 6 H 0.76977593447109 0.23022406552891 0.23022406552891 1.008 7 H 0.23022406552891 0.76977593447109 0.23022406552891 1.008 8 H 0.76977593447109 0.76977593447109 0.23022406552891 1.008 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.143110149999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.143110149999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.143110149999999 Atomic positions (fractional): *1 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 1 2 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 2 3 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 1 4 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 2 5 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 1 6 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 2 7 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 1 8 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 2 *9 H 0.76977593447109 0.00000000000000 0.00000000000000 1.008 > 3 10 H 0.50000000000000 0.26977593447109 0.00000000000000 1.008 > 4 11 H 0.50000000000000 0.00000000000000 0.73022406552891 1.008 > 5 12 H 0.23022406552891 0.00000000000000 0.00000000000000 1.008 > 6 13 H 0.50000000000000 0.73022406552891 0.00000000000000 1.008 > 7 14 H 0.00000000000000 0.00000000000000 0.76977593447109 1.008 > 8 15 H 0.76977593447109 0.50000000000000 0.50000000000000 1.008 > 3 16 H 0.50000000000000 0.76977593447109 0.50000000000000 1.008 > 4 17 H 0.50000000000000 0.50000000000000 0.23022406552891 1.008 > 5 18 H 0.23022406552891 0.50000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.23022406552891 0.50000000000000 1.008 > 7 20 H 0.00000000000000 0.50000000000000 0.26977593447109 1.008 > 8 21 H 0.26977593447109 0.00000000000000 0.50000000000000 1.008 > 3 22 H 0.00000000000000 0.26977593447109 0.50000000000000 1.008 > 4 23 H 0.00000000000000 0.00000000000000 0.23022406552891 1.008 > 5 24 H 0.73022406552891 0.00000000000000 0.50000000000000 1.008 > 6 25 H 0.00000000000000 0.73022406552891 0.50000000000000 1.008 > 7 26 H 0.50000000000000 0.00000000000000 0.26977593447109 1.008 > 8 27 H 0.26977593447109 0.50000000000000 0.00000000000000 1.008 > 3 28 H 0.00000000000000 0.76977593447109 0.00000000000000 1.008 > 4 29 H 0.00000000000000 0.50000000000000 0.73022406552891 1.008 > 5 30 H 0.73022406552891 0.50000000000000 0.00000000000000 1.008 > 6 31 H 0.00000000000000 0.23022406552891 0.00000000000000 1.008 > 7 32 H 0.50000000000000 0.50000000000000 0.76977593447109 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 7.143110149999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.143110149999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.143110149999999 Atomic positions (fractional): *1 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 1 2 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 2 3 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 1 4 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 2 5 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 1 6 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 2 7 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 1 8 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 2 *9 H 0.76977593447109 0.00000000000000 0.00000000000000 1.008 > 3 10 H 0.50000000000000 0.26977593447109 0.00000000000000 1.008 > 4 11 H 0.50000000000000 0.00000000000000 0.73022406552891 1.008 > 5 12 H 0.23022406552891 0.00000000000000 0.00000000000000 1.008 > 6 13 H 0.50000000000000 0.73022406552891 0.00000000000000 1.008 > 7 14 H 0.00000000000000 0.00000000000000 0.76977593447109 1.008 > 8 15 H 0.76977593447109 0.50000000000000 0.50000000000000 1.008 > 3 16 H 0.50000000000000 0.76977593447109 0.50000000000000 1.008 > 4 17 H 0.50000000000000 0.50000000000000 0.23022406552891 1.008 > 5 18 H 0.23022406552891 0.50000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.23022406552891 0.50000000000000 1.008 > 7 20 H 0.00000000000000 0.50000000000000 0.26977593447109 1.008 > 8 21 H 0.26977593447109 0.00000000000000 0.50000000000000 1.008 > 3 22 H 0.00000000000000 0.26977593447109 0.50000000000000 1.008 > 4 23 H 0.00000000000000 0.00000000000000 0.23022406552891 1.008 > 5 24 H 0.73022406552891 0.00000000000000 0.50000000000000 1.008 > 6 25 H 0.00000000000000 0.73022406552891 0.50000000000000 1.008 > 7 26 H 0.50000000000000 0.00000000000000 0.26977593447109 1.008 > 8 27 H 0.26977593447109 0.50000000000000 0.00000000000000 1.008 > 3 28 H 0.00000000000000 0.76977593447109 0.00000000000000 1.008 > 4 29 H 0.00000000000000 0.50000000000000 0.73022406552891 1.008 > 5 30 H 0.73022406552891 0.50000000000000 0.00000000000000 1.008 > 6 31 H 0.00000000000000 0.23022406552891 0.00000000000000 1.008 > 7 32 H 0.50000000000000 0.50000000000000 0.76977593447109 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 ---------------------------- 3.5209295 0.0000000 0.0000000 0.0000000 3.5209295 0.0000000 0.0000000 0.0000000 3.5209295 -------------------------- Born effective charges -------------------------- 1 Na 1.0135426 0.0000000 0.0000000 0.0000000 1.0135426 0.0000000 0.0000000 0.0000000 1.0135426 2 Na 1.0135426 0.0000000 0.0000000 0.0000000 1.0135426 0.0000000 0.0000000 0.0000000 1.0135426 3 H -0.8914655 0.0000000 0.0000000 0.0000000 0.1374833 0.0000000 0.0000000 0.0000000 0.1374833 4 H 0.1374833 0.0000000 0.0000000 0.0000000 -0.8914655 0.0000000 0.0000000 0.0000000 0.1374833 5 H 0.1374833 0.0000000 0.0000000 0.0000000 0.1374833 0.0000000 0.0000000 0.0000000 -0.8914655 6 H -0.8914655 0.0000000 0.0000000 0.0000000 0.1374833 0.0000000 0.0000000 0.0000000 0.1374833 7 H 0.1374833 0.0000000 0.0000000 0.0000000 -0.8914655 0.0000000 0.0000000 0.0000000 0.1374833 8 H 0.1374833 0.0000000 0.0000000 0.0000000 0.1374833 0.0000000 0.0000000 0.0000000 -0.8914655 9 Pt -0.7940873 0.0000000 0.0000000 0.0000000 -0.7940873 0.0000000 0.0000000 0.0000000 -0.7940873 ---------------------------------------------------------------------------- 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: 0.006 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 21:45:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:45:20]------------------------- 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 3.571555075000000 3.571555075000000 b 3.571555075000000 0.000000000000000 3.571555075000000 c 3.571555075000000 3.571555075000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 H 0.23022406552891 0.76977593447109 0.76977593447109 1.008 4 H 0.76977593447109 0.23022406552891 0.76977593447109 1.008 5 H 0.23022406552891 0.23022406552891 0.76977593447109 1.008 6 H 0.76977593447109 0.23022406552891 0.23022406552891 1.008 7 H 0.23022406552891 0.76977593447109 0.23022406552891 1.008 8 H 0.76977593447109 0.76977593447109 0.23022406552891 1.008 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.143110149999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.143110149999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.143110149999999 Atomic positions (fractional): 1 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 1 2 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 2 3 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 1 4 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 2 5 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 1 6 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 2 7 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 1 8 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 2 9 H 0.76977593447109 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.26977593447109 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.73022406552891 1.008 > 11 12 H 0.23022406552891 0.00000000000000 0.00000000000000 1.008 > 12 13 H 0.50000000000000 0.73022406552891 0.00000000000000 1.008 > 13 14 H 0.00000000000000 0.00000000000000 0.76977593447109 1.008 > 14 15 H 0.76977593447109 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.76977593447109 0.50000000000000 1.008 > 10 17 H 0.50000000000000 0.50000000000000 0.23022406552891 1.008 > 11 18 H 0.23022406552891 0.50000000000000 0.50000000000000 1.008 > 12 19 H 0.50000000000000 0.23022406552891 0.50000000000000 1.008 > 13 20 H 0.00000000000000 0.50000000000000 0.26977593447109 1.008 > 14 21 H 0.26977593447109 0.00000000000000 0.50000000000000 1.008 > 9 22 H 0.00000000000000 0.26977593447109 0.50000000000000 1.008 > 10 23 H 0.00000000000000 0.00000000000000 0.23022406552891 1.008 > 11 24 H 0.73022406552891 0.00000000000000 0.50000000000000 1.008 > 12 25 H 0.00000000000000 0.73022406552891 0.50000000000000 1.008 > 13 26 H 0.50000000000000 0.00000000000000 0.26977593447109 1.008 > 14 27 H 0.26977593447109 0.50000000000000 0.00000000000000 1.008 > 9 28 H 0.00000000000000 0.76977593447109 0.00000000000000 1.008 > 10 29 H 0.00000000000000 0.50000000000000 0.73022406552891 1.008 > 11 30 H 0.73022406552891 0.50000000000000 0.00000000000000 1.008 > 12 31 H 0.00000000000000 0.23022406552891 0.00000000000000 1.008 > 13 32 H 0.50000000000000 0.50000000000000 0.76977593447109 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 ---------------------------- 3.5209295 0.0000000 0.0000000 0.0000000 3.5209295 0.0000000 0.0000000 0.0000000 3.5209295 -------------------------- Born effective charges -------------------------- 1 Na 1.0135426 0.0000000 0.0000000 0.0000000 1.0135426 0.0000000 0.0000000 0.0000000 1.0135426 2 Na 1.0135426 0.0000000 0.0000000 0.0000000 1.0135426 0.0000000 0.0000000 0.0000000 1.0135426 3 H -0.8914655 0.0000000 0.0000000 0.0000000 0.1374833 0.0000000 0.0000000 0.0000000 0.1374833 4 H 0.1374833 0.0000000 0.0000000 0.0000000 -0.8914655 0.0000000 0.0000000 0.0000000 0.1374833 5 H 0.1374833 0.0000000 0.0000000 0.0000000 0.1374833 0.0000000 0.0000000 0.0000000 -0.8914655 6 H -0.8914655 0.0000000 0.0000000 0.0000000 0.1374833 0.0000000 0.0000000 0.0000000 0.1374833 7 H 0.1374833 0.0000000 0.0000000 0.0000000 -0.8914655 0.0000000 0.0000000 0.0000000 0.1374833 8 H 0.1374833 0.0000000 0.0000000 0.0000000 0.1374833 0.0000000 0.0000000 0.0000000 -0.8914655 9 Pt -0.7940873 0.0000000 0.0000000 0.0000000 -0.7940873 0.0000000 0.0000000 0.0000000 -0.7940873 ---------------------------------------------------------------------------- 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: -0.00000024 (xzy) -0.00000024 (xzy) -0.00000024 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:45:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:45:22]------------------------- 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 3.571555075000000 3.571555075000000 b 3.571555075000000 0.000000000000000 3.571555075000000 c 3.571555075000000 3.571555075000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 H 0.23022406552891 0.76977593447109 0.76977593447109 1.008 4 H 0.76977593447109 0.23022406552891 0.76977593447109 1.008 5 H 0.23022406552891 0.23022406552891 0.76977593447109 1.008 6 H 0.76977593447109 0.23022406552891 0.23022406552891 1.008 7 H 0.23022406552891 0.76977593447109 0.23022406552891 1.008 8 H 0.76977593447109 0.76977593447109 0.23022406552891 1.008 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.143110149999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.143110149999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.143110149999999 Atomic positions (fractional): 1 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 1 2 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 2 3 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 1 4 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 2 5 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 1 6 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 2 7 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 1 8 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 2 9 H 0.76977593447109 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.26977593447109 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.73022406552891 1.008 > 11 12 H 0.23022406552891 0.00000000000000 0.00000000000000 1.008 > 12 13 H 0.50000000000000 0.73022406552891 0.00000000000000 1.008 > 13 14 H 0.00000000000000 0.00000000000000 0.76977593447109 1.008 > 14 15 H 0.76977593447109 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.76977593447109 0.50000000000000 1.008 > 10 17 H 0.50000000000000 0.50000000000000 0.23022406552891 1.008 > 11 18 H 0.23022406552891 0.50000000000000 0.50000000000000 1.008 > 12 19 H 0.50000000000000 0.23022406552891 0.50000000000000 1.008 > 13 20 H 0.00000000000000 0.50000000000000 0.26977593447109 1.008 > 14 21 H 0.26977593447109 0.00000000000000 0.50000000000000 1.008 > 9 22 H 0.00000000000000 0.26977593447109 0.50000000000000 1.008 > 10 23 H 0.00000000000000 0.00000000000000 0.23022406552891 1.008 > 11 24 H 0.73022406552891 0.00000000000000 0.50000000000000 1.008 > 12 25 H 0.00000000000000 0.73022406552891 0.50000000000000 1.008 > 13 26 H 0.50000000000000 0.00000000000000 0.26977593447109 1.008 > 14 27 H 0.26977593447109 0.50000000000000 0.00000000000000 1.008 > 9 28 H 0.00000000000000 0.76977593447109 0.00000000000000 1.008 > 10 29 H 0.00000000000000 0.50000000000000 0.73022406552891 1.008 > 11 30 H 0.73022406552891 0.50000000000000 0.00000000000000 1.008 > 12 31 H 0.00000000000000 0.23022406552891 0.00000000000000 1.008 > 13 32 H 0.50000000000000 0.50000000000000 0.76977593447109 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 ---------------------------- 3.5209295 0.0000000 0.0000000 0.0000000 3.5209295 0.0000000 0.0000000 0.0000000 3.5209295 -------------------------- Born effective charges -------------------------- 1 Na 1.0135426 0.0000000 0.0000000 0.0000000 1.0135426 0.0000000 0.0000000 0.0000000 1.0135426 2 Na 1.0135426 0.0000000 0.0000000 0.0000000 1.0135426 0.0000000 0.0000000 0.0000000 1.0135426 3 H -0.8914655 0.0000000 0.0000000 0.0000000 0.1374833 0.0000000 0.0000000 0.0000000 0.1374833 4 H 0.1374833 0.0000000 0.0000000 0.0000000 -0.8914655 0.0000000 0.0000000 0.0000000 0.1374833 5 H 0.1374833 0.0000000 0.0000000 0.0000000 0.1374833 0.0000000 0.0000000 0.0000000 -0.8914655 6 H -0.8914655 0.0000000 0.0000000 0.0000000 0.1374833 0.0000000 0.0000000 0.0000000 0.1374833 7 H 0.1374833 0.0000000 0.0000000 0.0000000 -0.8914655 0.0000000 0.0000000 0.0000000 0.1374833 8 H 0.1374833 0.0000000 0.0000000 0.0000000 0.1374833 0.0000000 0.0000000 0.0000000 -0.8914655 9 Pt -0.7940873 0.0000000 0.0000000 0.0000000 -0.7940873 0.0000000 0.0000000 0.0000000 -0.7940873 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000024 (xzy) -0.00000024 (xzy) -0.00000024 (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 ... [ 12 12 12 ] 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: 0.92, Number of G-points: 307, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= 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: 72 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 4.491 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 11.087 ( 0.000 0.000 0.000) 0.000 11.087 ( 0.000 0.000 0.000) 0.000 11.087 ( 0.000 0.000 0.000) 0.000 24.558 ( 0.000 0.000 0.000) 0.000 24.558 ( 0.000 0.000 0.000) 0.000 24.558 ( 0.000 0.000 0.000) 0.000 24.902 ( 0.000 0.000 0.000) 0.000 24.902 ( 0.000 0.000 0.000) 0.000 24.902 ( 0.000 0.000 0.000) 0.000 26.591 ( 0.000 0.000 0.000) 0.000 26.591 ( 0.000 0.000 0.000) 0.000 26.591 ( 0.000 0.000 0.000) 0.000 54.205 ( 0.000 0.000 0.000) 0.000 54.205 ( 0.000 0.000 0.000) 0.000 54.205 ( 0.000 0.000 0.000) 0.000 63.490 ( 0.000 0.000 0.000) 0.000 63.490 ( 0.000 0.000 0.000) 0.000 63.544 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.08 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: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -13.307 13.307 13.307) 23.048 0.476 ( -13.307 13.307 13.307) 23.048 0.650 ( -18.273 18.273 18.273) 31.650 4.500 ( -0.469 0.469 0.469) 0.812 4.500 ( -0.469 0.469 0.469) 0.812 4.861 ( 0.417 -0.417 -0.417) 0.722 4.861 ( 0.417 -0.417 -0.417) 0.722 4.880 ( -0.648 0.648 0.648) 1.123 5.922 ( 1.113 -1.113 -1.113) 1.927 11.109 ( -1.262 1.262 1.262) 2.186 11.110 ( -1.306 1.306 1.306) 2.263 11.110 ( -1.306 1.306 1.306) 2.263 24.553 ( 0.241 -0.241 -0.241) 0.418 24.553 ( 0.241 -0.241 -0.241) 0.418 24.557 ( 0.058 -0.058 -0.058) 0.101 24.901 ( 0.073 -0.073 -0.073) 0.127 24.908 ( -0.298 0.298 0.298) 0.517 24.908 ( -0.298 0.298 0.298) 0.517 26.590 ( 0.073 -0.073 -0.073) 0.127 26.590 ( 0.073 -0.073 -0.073) 0.127 26.832 ( 0.214 -0.214 -0.214) 0.371 54.239 ( -1.864 1.864 1.864) 3.228 54.239 ( -1.864 1.864 1.864) 3.228 56.080 ( 2.748 -2.748 -2.748) 4.759 63.456 ( 1.904 -1.904 -1.904) 3.297 63.456 ( 1.904 -1.904 -1.904) 3.297 63.546 ( -0.105 0.105 0.105) 0.182 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.17 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: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -11.999 11.999 11.999) 20.783 0.921 ( -11.999 11.999 11.999) 20.783 1.269 ( -16.978 16.978 16.978) 29.406 4.520 ( -0.560 0.560 0.560) 0.970 4.520 ( -0.560 0.560 0.560) 0.970 4.843 ( 0.528 -0.528 -0.528) 0.915 4.843 ( 0.528 -0.528 -0.528) 0.915 4.915 ( -1.350 1.350 1.350) 2.338 5.862 ( 2.308 -2.308 -2.308) 3.997 11.171 ( -2.178 2.178 2.178) 3.773 11.174 ( -2.271 2.271 2.271) 3.934 11.174 ( -2.271 2.271 2.271) 3.934 24.542 ( 0.382 -0.382 -0.382) 0.662 24.542 ( 0.382 -0.382 -0.382) 0.662 24.554 ( 0.099 -0.099 -0.099) 0.172 24.897 ( 0.129 -0.129 -0.129) 0.223 24.922 ( -0.473 0.473 0.473) 0.819 24.922 ( -0.473 0.473 0.473) 0.819 26.586 ( 0.123 -0.123 -0.123) 0.214 26.586 ( 0.123 -0.123 -0.123) 0.214 26.821 ( 0.374 -0.374 -0.374) 0.647 54.331 ( -3.310 3.310 3.310) 5.733 54.331 ( -3.310 3.310 3.310) 5.733 55.946 ( 4.730 -4.730 -4.730) 8.193 63.362 ( 3.374 -3.374 -3.374) 5.844 63.362 ( 3.374 -3.374 -3.374) 5.844 63.551 ( -0.139 0.139 0.139) 0.241 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.25 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: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -9.905 9.905 9.905) 17.156 1.307 ( -9.905 9.905 9.905) 17.156 1.828 ( -14.783 14.783 14.783) 25.605 4.531 ( 0.014 -0.014 -0.014) 0.024 4.531 ( 0.014 -0.014 -0.014) 0.024 4.832 ( 0.053 -0.053 -0.053) 0.092 4.832 ( 0.053 -0.053 -0.053) 0.092 4.975 ( -2.029 2.029 2.029) 3.514 5.760 ( 3.499 -3.499 -3.499) 6.061 11.255 ( -2.503 2.503 2.503) 4.336 11.262 ( -2.633 2.633 2.633) 4.561 11.262 ( -2.633 2.633 2.633) 4.561 24.528 ( 0.398 -0.398 -0.398) 0.689 24.528 ( 0.398 -0.398 -0.398) 0.689 24.550 ( 0.112 -0.112 -0.112) 0.194 24.892 ( 0.152 -0.152 -0.152) 0.263 24.939 ( -0.489 0.489 0.489) 0.846 24.939 ( -0.489 0.489 0.489) 0.846 26.582 ( 0.137 -0.137 -0.137) 0.237 26.582 ( 0.137 -0.137 -0.137) 0.237 26.807 ( 0.436 -0.436 -0.436) 0.755 54.461 ( -3.961 3.961 3.961) 6.861 54.461 ( -3.961 3.961 3.961) 6.861 55.764 ( 5.419 -5.419 -5.419) 9.387 63.229 ( 4.027 -4.027 -4.027) 6.975 63.229 ( 4.027 -4.027 -4.027) 6.975 63.555 ( -0.097 0.097 0.097) 0.168 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.33 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: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -7.114 7.114 7.114) 12.321 1.607 ( -7.114 7.114 7.114) 12.321 2.290 ( -11.416 11.416 11.416) 19.772 4.517 ( 0.716 -0.716 -0.716) 1.239 4.517 ( 0.716 -0.716 -0.716) 1.239 4.841 ( -0.552 0.552 0.552) 0.957 4.841 ( -0.552 0.552 0.552) 0.957 5.056 ( -2.578 2.578 2.578) 4.464 5.621 ( 4.352 -4.352 -4.352) 7.538 11.338 ( -2.158 2.158 2.158) 3.738 11.350 ( -2.286 2.286 2.286) 3.960 11.350 ( -2.286 2.286 2.286) 3.960 24.515 ( 0.314 -0.314 -0.314) 0.545 24.515 ( 0.314 -0.314 -0.314) 0.545 24.546 ( 0.095 -0.095 -0.095) 0.165 24.887 ( 0.134 -0.134 -0.134) 0.232 24.954 ( -0.381 0.381 0.381) 0.660 24.954 ( -0.381 0.381 0.381) 0.660 26.577 ( 0.114 -0.114 -0.114) 0.197 26.577 ( 0.114 -0.114 -0.114) 0.197 26.792 ( 0.381 -0.381 -0.381) 0.661 54.596 ( -3.562 3.562 3.562) 6.169 54.596 ( -3.562 3.562 3.562) 6.169 55.584 ( 4.659 -4.659 -4.659) 8.070 63.093 ( 3.611 -3.611 -3.611) 6.255 63.093 ( 3.611 -3.611 -3.611) 6.255 63.557 ( -0.031 0.031 0.031) 0.054 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.42 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: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -3.739 3.739 3.739) 6.476 1.798 ( -3.739 3.739 3.739) 6.476 2.608 ( -6.438 6.438 6.438) 11.152 4.490 ( 0.674 -0.674 -0.674) 1.168 4.490 ( 0.674 -0.674 -0.674) 1.168 4.862 ( -0.528 0.528 0.528) 0.914 4.862 ( -0.528 0.528 0.528) 0.914 5.153 ( -2.935 2.935 2.935) 5.083 5.466 ( 4.282 -4.282 -4.282) 7.417 11.399 ( -1.242 1.242 1.242) 2.151 11.415 ( -1.322 1.322 1.322) 2.289 11.415 ( -1.322 1.322 1.322) 2.289 24.507 ( 0.171 -0.171 -0.171) 0.296 24.507 ( 0.171 -0.171 -0.171) 0.296 24.544 ( 0.054 -0.054 -0.054) 0.094 24.883 ( 0.079 -0.079 -0.079) 0.136 24.965 ( -0.204 0.204 0.204) 0.354 24.965 ( -0.204 0.204 0.204) 0.354 26.574 ( 0.063 -0.063 -0.063) 0.110 26.574 ( 0.063 -0.063 -0.063) 0.110 26.781 ( 0.222 -0.222 -0.222) 0.384 54.698 ( -2.116 2.116 2.116) 3.666 54.698 ( -2.116 2.116 2.116) 3.666 55.453 ( 2.677 -2.677 -2.677) 4.636 62.989 ( 2.142 -2.142 -2.142) 3.710 62.989 ( 2.142 -2.142 -2.142) 3.710 63.557 ( 0.003 -0.003 -0.003) 0.005 ======================= Grid point 6 (7/72) ======================= 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: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( -0.000 0.000 0.000) 0.000 1.864 ( -0.000 0.000 0.000) 0.000 2.723 ( -0.000 0.000 0.000) 0.000 4.477 ( -0.000 0.000 0.000) 0.000 4.477 ( -0.000 0.000 0.000) 0.000 4.872 ( -0.000 0.000 0.000) 0.000 4.872 ( -0.000 0.000 0.000) 0.000 5.231 ( -0.000 0.000 0.000) 0.000 5.363 ( 0.000 -0.000 -0.000) 0.000 11.421 ( -0.000 0.000 0.000) 0.000 11.439 ( -0.000 0.000 0.000) 0.000 11.439 ( -0.000 0.000 0.000) 0.000 24.504 ( -0.000 0.000 0.000) 0.000 24.504 ( -0.000 0.000 0.000) 0.000 24.543 ( -0.000 0.000 0.000) 0.000 24.882 ( -0.000 0.000 0.000) 0.000 24.968 ( -0.000 0.000 0.000) 0.000 24.968 ( -0.000 0.000 0.000) 0.000 26.573 ( -0.000 0.000 0.000) 0.000 26.573 ( -0.000 0.000 0.000) 0.000 26.777 ( -0.000 0.000 0.000) 0.000 54.736 ( -0.000 0.000 0.000) 0.000 54.736 ( -0.000 0.000 0.000) 0.000 55.405 ( -0.000 0.000 0.000) 0.000 62.951 ( -0.000 0.000 0.000) 0.000 62.951 ( -0.000 0.000 0.000) 0.000 63.557 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/72) ======================= q-point: ( 0.08 0.08 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: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -0.000 0.000 20.544) 20.544 0.485 ( -0.000 0.000 20.544) 20.544 0.830 ( -0.000 0.000 34.225) 34.225 4.456 ( 0.000 -0.000 -2.940) 2.940 4.456 ( 0.000 -0.000 -2.940) 2.940 4.824 ( 0.000 -0.000 -3.758) 3.758 4.893 ( -0.000 0.000 1.930) 1.930 4.893 ( -0.000 0.000 1.930) 1.930 5.983 ( -0.000 0.000 3.504) 3.504 11.090 ( -0.000 0.000 0.266) 0.266 11.131 ( -0.000 0.000 3.711) 3.711 11.131 ( -0.000 0.000 3.711) 3.711 24.552 ( 0.000 -0.000 -0.479) 0.479 24.552 ( 0.000 -0.000 -0.469) 0.469 24.552 ( 0.000 -0.000 -0.469) 0.469 24.906 ( -0.000 0.000 0.308) 0.308 24.906 ( -0.000 0.000 0.308) 0.308 24.908 ( -0.000 0.000 0.461) 0.461 26.593 ( -0.000 0.000 0.189) 0.189 26.593 ( -0.000 0.000 0.189) 0.189 26.825 ( 0.000 -0.000 -0.916) 0.916 54.215 ( -0.000 0.000 0.793) 0.793 54.215 ( -0.000 0.000 0.793) 0.793 56.062 ( 0.000 -0.000 -5.838) 5.838 63.461 ( 0.000 -0.000 -2.304) 2.304 63.489 ( 0.000 -0.000 -0.111) 0.111 63.548 ( -0.000 0.000 0.361) 0.361 ======================= Grid point 15 (9/72) ======================= q-point: ( 0.17 0.08 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -7.786 7.786 17.089) 20.329 0.854 ( -9.688 9.688 17.016) 21.847 1.282 ( -5.894 5.894 29.239) 30.404 4.430 ( -1.339 1.339 -4.228) 4.632 4.475 ( -4.094 4.094 -3.895) 6.978 4.774 ( -0.337 0.337 -5.439) 5.459 4.908 ( 0.970 -0.970 2.738) 3.062 4.924 ( -0.384 0.384 2.829) 2.881 5.970 ( 4.639 -4.639 4.736) 8.092 11.116 ( -1.860 1.860 0.370) 2.656 11.192 ( -0.740 0.740 5.029) 5.137 11.193 ( -0.794 0.794 5.037) 5.161 24.543 ( 0.205 -0.205 -0.648) 0.709 24.543 ( 0.186 -0.186 -0.621) 0.675 24.548 ( -0.163 0.163 -0.629) 0.670 24.904 ( 0.319 -0.319 0.310) 0.548 24.914 ( -0.335 0.335 0.406) 0.624 24.921 ( -0.382 0.382 0.708) 0.891 26.590 ( 0.377 -0.377 0.230) 0.580 26.594 ( 0.168 -0.168 0.268) 0.358 26.814 ( -0.121 0.121 -1.226) 1.238 54.256 ( -2.554 2.554 1.092) 3.773 54.289 ( -4.418 4.418 1.364) 6.396 55.950 ( 2.183 -2.183 -8.530) 9.071 63.378 ( 3.774 -3.774 -2.902) 6.075 63.453 ( 2.828 -2.828 -0.157) 4.003 63.553 ( 0.012 -0.012 0.481) 0.482 ======================= Grid point 16 (10/72) ======================= q-point: ( 0.25 0.08 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: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -8.679 8.679 13.424) 18.190 1.264 ( -8.894 8.894 14.826) 19.442 1.758 ( -8.820 8.820 22.160) 25.429 4.417 ( -2.210 2.210 -5.321) 6.171 4.523 ( -3.287 3.287 -3.934) 6.089 4.724 ( -1.833 1.833 -6.563) 7.056 4.914 ( 1.550 -1.550 3.473) 4.107 4.978 ( -0.987 0.987 3.730) 3.982 5.890 ( 6.756 -6.756 4.683) 10.641 11.181 ( -3.199 3.199 0.429) 4.545 11.276 ( -1.047 1.047 5.470) 5.667 11.279 ( -1.146 1.146 5.499) 5.732 24.529 ( 0.267 -0.267 -0.684) 0.781 24.530 ( 0.261 -0.261 -0.647) 0.745 24.544 ( -0.176 0.176 -0.677) 0.721 24.899 ( 0.360 -0.360 0.291) 0.587 24.929 ( -0.500 0.500 0.423) 0.824 24.939 ( -0.377 0.377 0.771) 0.938 26.584 ( 0.359 -0.359 0.187) 0.540 26.592 ( 0.303 -0.303 0.308) 0.528 26.801 ( -0.041 0.041 -1.293) 1.294 54.354 ( -4.488 4.488 1.224) 6.464 54.427 ( -5.192 5.192 2.400) 7.725 55.774 ( 3.194 -3.194 -10.234) 11.186 63.241 ( 4.511 -4.511 -3.185) 7.130 63.358 ( 5.003 -5.003 -0.189) 7.078 63.558 ( 0.051 -0.051 0.481) 0.486 ======================= Grid point 17 (11/72) ======================= q-point: ( 0.33 0.08 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -7.137 7.137 10.153) 14.317 1.598 ( -5.693 5.693 12.821) 15.140 2.193 ( -9.432 9.432 15.121) 20.163 4.407 ( -2.539 2.539 -5.776) 6.801 4.514 ( -0.765 0.765 -5.648) 5.750 4.726 ( -4.325 4.325 -5.588) 8.285 4.919 ( 1.699 -1.699 3.819) 4.512 5.056 ( -1.521 1.521 4.532) 5.017 5.768 ( 8.150 -8.150 4.297) 12.300 11.268 ( -3.644 3.644 0.425) 5.171 11.361 ( -0.843 0.843 4.922) 5.065 11.367 ( -0.952 0.952 4.967) 5.146 24.516 ( 0.212 -0.212 -0.594) 0.665 24.517 ( 0.231 -0.231 -0.580) 0.666 24.541 ( -0.182 0.182 -0.668) 0.716 24.894 ( 0.364 -0.364 0.310) 0.600 24.946 ( -0.488 0.488 0.379) 0.788 24.955 ( -0.270 0.270 0.628) 0.735 26.579 ( 0.268 -0.268 0.226) 0.441 26.587 ( 0.369 -0.369 0.295) 0.600 26.787 ( -0.021 0.021 -1.214) 1.214 54.485 ( -5.287 5.287 1.140) 7.563 54.573 ( -4.489 4.489 2.635) 6.874 55.579 ( 2.682 -2.682 -10.851) 11.494 63.108 ( 4.077 -4.077 -1.970) 6.093 63.225 ( 5.946 -5.946 -0.188) 8.412 63.561 ( 0.129 -0.129 0.430) 0.467 ======================= Grid point 18 (12/72) ======================= q-point: ( 0.42 0.08 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: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( -4.302 4.302 6.869) 9.176 1.822 ( -2.084 2.084 9.804) 10.238 2.530 ( -7.237 7.237 8.357) 13.213 4.403 ( -2.660 2.660 -5.147) 6.375 4.451 ( -0.734 0.734 -7.248) 7.322 4.773 ( -4.356 4.356 -4.588) 7.681 4.922 ( 1.715 -1.715 3.464) 4.229 5.154 ( -1.923 1.923 5.343) 5.995 5.617 ( 8.728 -8.728 4.140) 13.019 11.353 ( -3.067 3.067 0.356) 4.351 11.424 ( -0.192 0.192 3.533) 3.543 11.432 ( -0.257 0.257 3.580) 3.598 24.506 ( 0.093 -0.093 -0.413) 0.434 24.507 ( 0.120 -0.120 -0.461) 0.491 24.538 ( -0.211 0.211 -0.628) 0.695 24.890 ( 0.327 -0.327 0.362) 0.588 24.960 ( -0.344 0.344 0.312) 0.578 24.966 ( -0.118 0.118 0.349) 0.386 26.577 ( 0.195 -0.195 0.376) 0.466 26.582 ( 0.354 -0.354 0.227) 0.549 26.775 ( -0.114 0.114 -1.040) 1.053 54.615 ( -4.619 4.619 0.847) 6.586 54.685 ( -2.718 2.718 1.552) 4.146 55.413 ( 0.594 -0.594 -10.302) 10.337 63.017 ( 2.956 -2.956 0.868) 4.270 63.089 ( 5.296 -5.296 -0.139) 7.490 63.562 ( 0.186 -0.186 0.390) 0.470 ======================= Grid point 19 (13/72) ======================= q-point: ( 0.50 0.08 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -0.690 0.690 3.530) 3.663 1.920 ( 1.607 -1.607 5.932) 6.352 2.704 ( -2.343 2.343 1.555) 3.660 4.391 ( -1.943 1.943 -7.952) 8.414 4.417 ( -2.913 2.913 -3.484) 5.396 4.814 ( -3.447 3.447 -3.981) 6.294 4.915 ( 1.926 -1.926 2.458) 3.669 5.264 ( -1.279 1.279 5.959) 6.227 5.473 ( 7.266 -7.266 4.472) 11.207 11.412 ( -1.576 1.576 0.267) 2.245 11.449 ( 0.678 -0.678 1.640) 1.900 11.458 ( 0.751 -0.751 1.706) 2.009 24.501 ( -0.042 0.042 -0.317) 0.322 24.502 ( -0.050 0.050 -0.197) 0.210 24.536 ( -0.258 0.258 -0.560) 0.668 24.888 ( 0.258 -0.258 0.431) 0.565 24.969 ( -0.115 0.115 0.244) 0.294 24.969 ( 0.038 -0.038 0.009) 0.054 26.577 ( 0.261 -0.261 0.123) 0.389 26.578 ( 0.165 -0.165 0.588) 0.633 26.769 ( -0.298 0.298 -0.813) 0.916 54.708 ( -2.526 2.526 0.413) 3.597 54.723 ( -0.368 0.368 -1.558) 1.642 55.327 ( -2.536 2.536 -7.690) 8.485 62.987 ( 3.094 -3.094 -0.050) 4.376 62.996 ( 1.486 -1.486 4.510) 4.975 63.562 ( 0.198 -0.198 0.392) 0.482 ======================= Grid point 20 (14/72) ======================= q-point: (-0.42 0.08 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: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 3.244 -3.244 0.442) 4.608 1.884 ( 5.250 -5.250 1.705) 7.618 2.668 ( 3.948 -3.948 -4.416) 7.119 4.359 ( -3.358 3.358 -8.261) 9.528 4.460 ( -3.174 3.174 -1.309) 4.675 4.841 ( -2.369 2.369 -2.914) 4.440 4.887 ( 2.295 -2.295 1.075) 3.418 5.265 ( 6.093 -6.093 3.760) 9.401 5.473 ( -1.600 1.600 6.992) 7.349 11.422 ( 1.351 -1.351 0.014) 1.911 11.437 ( 1.797 -1.797 -0.153) 2.545 11.437 ( 0.606 -0.606 -0.088) 0.862 24.502 ( -0.226 0.226 -0.164) 0.359 24.504 ( -0.199 0.199 0.003) 0.281 24.537 ( -0.304 0.304 -0.467) 0.636 24.888 ( 0.174 -0.174 0.492) 0.551 24.964 ( 0.174 -0.174 -0.326) 0.408 24.971 ( 0.157 -0.157 0.172) 0.281 26.573 ( 0.114 -0.114 0.014) 0.162 26.582 ( 0.175 -0.175 0.786) 0.824 26.770 ( -0.516 0.516 -0.578) 0.931 54.667 ( 1.151 -1.151 -6.010) 6.227 54.736 ( 0.432 -0.432 -0.032) 0.612 55.355 ( -5.120 5.120 -3.219) 7.924 62.951 ( -0.075 0.075 0.045) 0.116 63.050 ( 0.072 -0.072 7.671) 7.672 63.562 ( 0.195 -0.195 0.411) 0.495 ======================= Grid point 21 (15/72) ======================= q-point: (-0.33 0.08 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 8.563 -8.563 -2.375) 12.340 1.739 ( 7.099 -7.099 -1.945) 10.227 2.430 ( 9.805 -9.805 -7.940) 15.979 4.352 ( -4.294 4.294 -8.332) 10.310 4.530 ( -2.944 2.944 0.878) 4.255 4.834 ( 2.394 -2.394 -0.531) 3.428 4.858 ( -1.291 1.291 -1.433) 2.322 5.153 ( 6.093 -6.093 2.475) 8.965 5.618 ( -2.948 2.948 7.181) 8.304 11.365 ( 2.518 -2.518 -1.372) 3.817 11.374 ( 2.596 -2.596 -1.495) 3.964 11.407 ( 2.026 -2.026 -0.153) 2.869 24.508 ( -0.399 0.399 -0.020) 0.565 24.511 ( -0.337 0.337 0.150) 0.500 24.539 ( -0.330 0.330 -0.367) 0.593 24.891 ( 0.098 -0.098 0.524) 0.542 24.954 ( 0.285 -0.285 -0.594) 0.717 24.965 ( 0.430 -0.430 0.091) 0.615 26.572 ( -0.052 0.052 -0.065) 0.098 26.588 ( 0.203 -0.203 0.893) 0.938 26.779 ( -0.696 0.696 -0.379) 1.055 54.545 ( 1.561 -1.561 -8.738) 9.012 54.688 ( 3.314 -3.314 -0.348) 4.700 55.479 ( -6.596 6.596 0.395) 9.337 62.992 ( -3.219 3.219 0.102) 4.554 63.162 ( -0.927 0.927 9.217) 9.310 63.562 ( 0.222 -0.222 0.398) 0.507 ======================= Grid point 22 (16/72) ======================= q-point: (-0.25 0.08 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: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 11.304 -11.304 -5.681) 16.965 1.500 ( 10.644 -10.644 -3.252) 15.400 2.046 ( 14.550 -14.550 -8.364) 22.212 4.361 ( -4.403 4.403 -7.698) 9.901 4.607 ( -1.160 1.160 3.136) 3.539 4.771 ( 1.072 -1.072 -2.593) 3.003 4.870 ( -0.500 0.500 -0.130) 0.719 5.048 ( 4.785 -4.785 1.395) 6.909 5.761 ( -2.515 2.515 5.983) 6.960 11.281 ( 2.842 -2.842 -1.880) 4.437 11.288 ( 2.932 -2.932 -1.955) 4.584 11.341 ( 3.332 -3.332 -0.167) 4.715 24.519 ( -0.523 0.523 0.085) 0.744 24.522 ( -0.441 0.441 0.226) 0.663 24.543 ( -0.325 0.325 -0.278) 0.537 24.895 ( 0.048 -0.048 0.509) 0.513 24.938 ( 0.354 -0.354 -0.726) 0.882 24.953 ( 0.649 -0.649 0.009) 0.919 26.574 ( -0.193 0.193 -0.093) 0.288 26.593 ( 0.226 -0.226 0.839) 0.898 26.793 ( -0.776 0.776 -0.238) 1.124 54.404 ( 1.506 -1.506 -8.653) 8.911 54.582 ( 5.212 -5.212 -0.445) 7.385 55.658 ( -7.210 7.210 2.092) 10.408 63.096 ( -5.366 5.366 0.103) 7.589 63.296 ( -1.348 1.348 8.542) 8.752 63.560 ( 0.285 -0.285 0.327) 0.519 ======================= Grid point 23 (17/72) ======================= q-point: (-0.17 0.08 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 13.441 -13.441 -6.608) 20.124 1.176 ( 13.746 -13.746 -3.031) 19.675 1.574 ( 18.445 -18.445 -5.857) 26.735 4.379 ( -3.800 3.800 -5.323) 7.564 4.621 ( 3.112 -3.112 2.719) 5.173 4.759 ( -2.809 2.809 -2.333) 4.607 4.878 ( -0.053 0.053 0.418) 0.425 4.964 ( 3.295 -3.295 0.577) 4.696 5.868 ( -1.690 1.690 3.706) 4.410 11.196 ( 2.628 -2.628 -1.375) 3.963 11.200 ( 2.716 -2.716 -1.404) 4.090 11.255 ( 3.783 -3.783 -0.113) 5.351 24.533 ( -0.555 0.555 0.106) 0.792 24.536 ( -0.472 0.472 0.209) 0.700 24.548 ( -0.288 0.288 -0.196) 0.452 24.900 ( 0.029 -0.029 0.418) 0.420 24.921 ( 0.357 -0.357 -0.627) 0.805 24.936 ( 0.746 -0.746 -0.037) 1.055 26.578 ( -0.268 0.268 -0.068) 0.385 26.596 ( 0.219 -0.219 0.562) 0.642 26.808 ( -0.723 0.723 -0.135) 1.031 54.285 ( 1.223 -1.223 -5.757) 6.012 54.447 ( 5.650 -5.650 -0.310) 7.997 55.848 ( -6.776 6.776 1.856) 9.761 63.232 ( -5.968 5.968 0.060) 8.441 63.411 ( -1.267 1.267 5.478) 5.764 63.556 ( 0.332 -0.332 0.201) 0.511 ======================= Grid point 24 (18/72) ======================= q-point: (-0.08 0.08 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: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 14.741 -14.741 0.000) 20.848 0.803 ( 16.101 -16.101 0.000) 22.770 1.068 ( 21.435 -21.435 0.000) 30.313 4.422 ( -2.788 2.788 0.000) 3.942 4.561 ( 2.850 -2.850 0.000) 4.030 4.813 ( -2.395 2.395 0.000) 3.386 4.879 ( 0.240 -0.240 0.000) 0.339 4.908 ( 1.865 -1.865 0.000) 2.638 5.921 ( -0.949 0.949 0.000) 1.342 11.133 ( 1.944 -1.944 0.000) 2.750 11.135 ( 2.015 -2.015 0.000) 2.850 11.170 ( 3.251 -3.251 0.000) 4.597 24.546 ( -0.461 0.461 0.000) 0.652 24.548 ( -0.395 0.395 0.000) 0.559 24.552 ( -0.217 0.217 0.000) 0.308 24.902 ( 0.016 -0.016 0.000) 0.022 24.909 ( 0.286 -0.286 0.000) 0.405 24.919 ( 0.655 -0.655 0.000) 0.927 26.584 ( -0.255 0.255 0.000) 0.361 26.595 ( 0.170 -0.170 0.000) 0.241 26.823 ( -0.538 0.538 0.000) 0.761 54.225 ( 0.843 -0.843 0.000) 1.193 54.323 ( 4.655 -4.655 0.000) 6.583 56.002 ( -5.198 5.198 0.000) 7.351 63.363 ( -5.003 5.003 0.000) 7.075 63.471 ( -0.881 0.881 0.000) 1.246 63.550 ( 0.273 -0.273 0.000) 0.386 ======================= Grid point 27 (19/72) ======================= q-point: ( 0.17 0.17 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: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -0.000 0.000 19.449) 19.449 0.953 ( -0.000 0.000 19.449) 19.449 1.569 ( -0.000 0.000 28.699) 28.699 4.360 ( 0.000 -0.000 -5.160) 5.160 4.360 ( 0.000 -0.000 -5.160) 5.160 4.700 ( 0.000 -0.000 -6.742) 6.742 4.953 ( -0.000 0.000 3.125) 3.125 4.953 ( -0.000 0.000 3.125) 3.125 6.100 ( -0.000 0.000 6.419) 6.419 11.099 ( -0.000 0.000 0.460) 0.460 11.251 ( -0.000 0.000 6.299) 6.299 11.251 ( -0.000 0.000 6.299) 6.299 24.536 ( 0.000 -0.000 -0.828) 0.828 24.537 ( 0.000 -0.000 -0.811) 0.811 24.537 ( 0.000 -0.000 -0.811) 0.811 24.916 ( -0.000 0.000 0.504) 0.504 24.916 ( -0.000 0.000 0.504) 0.504 24.923 ( -0.000 0.000 0.798) 0.798 26.600 ( -0.000 0.000 0.354) 0.354 26.600 ( -0.000 0.000 0.354) 0.354 26.795 ( 0.000 -0.000 -1.600) 1.600 54.241 ( -0.000 0.000 1.378) 1.378 54.241 ( -0.000 0.000 1.378) 1.378 55.853 ( 0.000 -0.000 -12.090) 12.090 63.401 ( 0.000 -0.000 -2.366) 2.366 63.485 ( 0.000 -0.000 -0.192) 0.192 63.561 ( -0.000 0.000 0.724) 0.724 ======================= Grid point 28 (20/72) ======================= q-point: ( 0.25 0.17 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -4.200 4.200 17.185) 18.183 1.259 ( -6.566 6.566 17.218) 19.562 1.910 ( -2.433 2.433 23.860) 24.107 4.310 ( -1.249 1.249 -5.957) 6.214 4.351 ( -4.394 4.394 -6.350) 8.885 4.617 ( -0.272 0.272 -7.748) 7.757 4.982 ( 0.791 -0.791 3.475) 3.651 5.001 ( -0.746 0.746 3.583) 3.735 6.118 ( 5.152 -5.152 7.602) 10.530 11.126 ( -1.846 1.846 0.506) 2.660 11.333 ( -0.327 0.327 6.702) 6.718 11.333 ( -0.395 0.395 6.709) 6.732 24.524 ( 0.128 -0.128 -0.879) 0.898 24.526 ( 0.104 -0.104 -0.864) 0.876 24.530 ( -0.210 0.210 -0.909) 0.956 24.914 ( 0.453 -0.453 0.570) 0.857 24.925 ( -0.296 0.296 0.523) 0.670 24.939 ( -0.394 0.394 0.802) 0.976 26.598 ( 0.437 -0.437 0.448) 0.764 26.602 ( 0.191 -0.191 0.401) 0.484 26.778 ( -0.260 0.260 -1.766) 1.804 54.287 ( -2.477 2.477 1.497) 3.810 54.318 ( -4.694 4.694 1.201) 6.746 55.680 ( 1.297 -1.297 -14.519) 14.635 63.329 ( 3.931 -3.931 -1.024) 5.653 63.449 ( 2.827 -2.827 -0.212) 4.004 63.568 ( 0.145 -0.145 0.788) 0.815 ======================= Grid point 29 (21/72) ======================= q-point: ( 0.33 0.17 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: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -4.982 4.982 13.732) 15.435 1.612 ( -6.942 6.942 14.780) 17.743 2.226 ( -3.979 3.979 17.170) 18.068 4.279 ( -2.249 2.249 -6.353) 7.104 4.379 ( -3.932 3.932 -7.543) 9.371 4.549 ( -2.622 2.622 -8.065) 8.877 4.999 ( 1.332 -1.332 3.648) 4.106 5.072 ( -1.510 1.510 4.068) 4.595 6.050 ( 8.422 -8.422 8.197) 14.459 11.192 ( -3.160 3.160 0.499) 4.497 11.415 ( -0.159 0.159 6.142) 6.146 11.418 ( -0.277 0.277 6.155) 6.167 24.511 ( 0.121 -0.121 -0.783) 0.802 24.513 ( 0.118 -0.118 -0.805) 0.823 24.525 ( -0.298 0.298 -0.945) 1.035 24.910 ( 0.496 -0.496 0.599) 0.922 24.940 ( -0.431 0.431 0.481) 0.776 24.956 ( -0.294 0.294 0.654) 0.775 26.593 ( 0.483 -0.483 0.572) 0.891 26.600 ( 0.356 -0.356 0.391) 0.637 26.765 ( -0.327 0.327 -1.749) 1.809 54.386 ( -4.312 4.312 1.411) 6.258 54.461 ( -6.119 6.119 0.871) 8.698 55.468 ( 1.448 -1.448 -15.732) 15.865 63.219 ( 5.081 -5.081 1.178) 7.282 63.353 ( 4.992 -4.992 -0.205) 7.062 63.572 ( 0.236 -0.236 0.756) 0.827 ======================= Grid point 30 (22/72) ======================= q-point: ( 0.42 0.17 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -3.663 3.663 10.021) 11.280 1.899 ( -3.399 3.399 12.759) 13.634 2.488 ( -4.817 4.817 9.593) 11.766 4.268 ( -3.065 3.065 -5.998) 7.401 4.335 ( -0.930 0.930 -8.573) 8.673 4.569 ( -6.121 6.121 -7.385) 11.379 5.005 ( 1.716 -1.716 3.468) 4.233 5.166 ( -2.200 2.200 4.596) 5.550 5.924 ( 10.286 -10.286 8.037) 16.618 11.278 ( -3.570 3.570 0.431) 5.068 11.477 ( 0.457 -0.457 4.774) 4.818 11.483 ( 0.335 -0.335 4.779) 4.803 24.502 ( 0.026 -0.026 -0.585) 0.586 24.502 ( 0.058 -0.058 -0.677) 0.682 24.521 ( -0.345 0.345 -0.918) 1.039 24.906 ( 0.484 -0.484 0.642) 0.939 24.955 ( -0.406 0.406 0.415) 0.708 24.967 ( -0.119 0.119 0.373) 0.409 26.591 ( 0.377 -0.377 0.758) 0.927 26.595 ( 0.451 -0.451 0.324) 0.716 26.753 ( -0.382 0.382 -1.612) 1.700 54.512 ( -5.007 5.007 1.126) 7.169 54.604 ( -5.054 5.054 0.481) 7.164 55.262 ( 0.058 -0.058 -15.691) 15.691 63.135 ( 4.347 -4.347 3.835) 7.245 63.221 ( 5.914 -5.914 -0.162) 8.365 63.574 ( 0.313 -0.313 0.716) 0.842 ======================= Grid point 31 (23/72) ======================= q-point: ( 0.50 0.17 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: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( -1.060 1.060 6.286) 6.462 2.056 ( 1.414 -1.414 10.093) 10.289 2.658 ( -3.317 3.317 2.400) 5.269 4.254 ( -1.063 1.063 -8.606) 8.737 4.285 ( -3.860 3.860 -4.749) 7.236 4.635 ( -6.119 6.119 -6.345) 10.730 4.997 ( 2.159 -2.159 2.863) 4.185 5.281 ( -2.779 2.779 5.186) 6.507 5.765 ( 10.759 -10.759 7.214) 16.839 11.361 ( -2.969 2.969 0.311) 4.211 11.501 ( 1.360 -1.360 2.958) 3.529 11.510 ( 1.280 -1.280 2.943) 3.455 24.495 ( -0.060 0.060 -0.511) 0.518 24.497 ( -0.100 0.100 -0.350) 0.377 24.520 ( -0.394 0.394 -0.829) 0.999 24.903 ( 0.434 -0.434 0.687) 0.921 24.968 ( -0.259 0.259 0.344) 0.503 24.970 ( 0.063 -0.063 0.034) 0.096 26.587 ( 0.454 -0.454 0.216) 0.677 26.593 ( 0.289 -0.289 0.974) 1.056 26.746 ( -0.520 0.520 -1.409) 1.590 54.634 ( -4.262 4.262 0.711) 6.069 54.681 ( -1.506 1.506 -1.935) 2.878 55.129 ( -3.679 3.679 -12.474) 13.516 63.086 ( 5.240 -5.240 -0.086) 7.411 63.112 ( 2.691 -2.691 6.307) 7.367 63.575 ( 0.346 -0.346 0.726) 0.876 ======================= Grid point 32 (24/72) ======================= q-point: (-0.42 0.17 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 2.206 -2.206 2.908) 4.265 2.067 ( 5.874 -5.874 6.430) 10.504 2.683 ( 0.996 -0.996 -2.976) 3.292 4.193 ( -2.158 2.158 -7.953) 8.519 4.339 ( -4.588 4.588 -2.934) 7.121 4.703 ( -5.190 5.190 -4.627) 8.677 4.968 ( 2.770 -2.770 1.948) 4.375 5.403 ( -1.362 1.362 5.385) 5.719 5.608 ( 8.205 -8.205 5.858) 12.999 11.417 ( -1.524 1.524 0.177) 2.163 11.482 ( 2.301 -2.301 1.160) 3.454 11.491 ( 2.300 -2.300 1.136) 3.445 24.493 ( -0.215 0.215 -0.330) 0.449 24.498 ( -0.224 0.224 -0.147) 0.349 24.521 ( -0.443 0.443 -0.671) 0.918 24.902 ( 0.356 -0.356 0.706) 0.867 24.965 ( 0.217 -0.217 -0.285) 0.419 24.975 ( -0.030 0.030 0.265) 0.268 26.579 ( 0.362 -0.362 0.101) 0.522 26.599 ( 0.268 -0.268 1.103) 1.166 26.745 ( -0.721 0.721 -1.143) 1.532 54.620 ( 1.530 -1.530 -6.955) 7.284 54.717 ( -2.154 2.154 0.281) 3.059 55.157 ( -7.060 7.060 -5.407) 11.354 62.987 ( 3.027 -3.027 -0.005) 4.282 63.154 ( 0.838 -0.838 7.656) 7.747 63.576 ( 0.353 -0.353 0.773) 0.920 ======================= Grid point 33 (25/72) ======================= q-point: (-0.33 0.17 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: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 5.625 -5.625 0.444) 7.967 1.936 ( 9.622 -9.622 2.406) 13.819 2.546 ( 6.397 -6.397 -5.122) 10.396 4.171 ( -3.245 3.245 -6.606) 8.043 4.428 ( -4.994 4.994 -1.180) 7.160 4.767 ( -3.957 3.957 -2.684) 6.206 4.913 ( 3.447 -3.447 0.942) 4.965 5.365 ( 7.943 -7.943 3.699) 11.827 5.622 ( -2.610 2.610 5.028) 6.237 11.422 ( 2.796 -2.796 0.011) 3.954 11.433 ( 3.114 -3.114 -0.154) 4.406 11.435 ( 0.596 -0.596 -0.085) 0.847 24.497 ( -0.381 0.381 -0.159) 0.561 24.504 ( -0.346 0.346 -0.015) 0.489 24.525 ( -0.459 0.459 -0.459) 0.795 24.902 ( 0.264 -0.264 0.667) 0.764 24.954 ( 0.330 -0.330 -0.504) 0.687 24.975 ( 0.244 -0.244 0.170) 0.385 26.573 ( 0.197 -0.197 0.014) 0.279 26.605 ( 0.283 -0.283 1.007) 1.083 26.753 ( -0.900 0.900 -0.794) 1.500 54.486 ( 2.019 -2.019 -7.855) 8.358 54.735 ( 0.749 -0.749 -0.032) 1.059 55.300 ( -8.015 8.015 -1.237) 11.402 62.952 ( -0.130 0.130 0.045) 0.190 63.242 ( -0.690 0.690 7.132) 7.198 63.576 ( 0.378 -0.378 0.764) 0.933 ======================= Grid point 34 (26/72) ======================= q-point: (-0.25 0.17 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 12.452 -12.452 -0.573) 17.620 1.709 ( 8.886 -8.886 -0.650) 12.584 2.283 ( 11.386 -11.386 -3.769) 16.537 4.191 ( -3.847 3.847 -4.175) 6.858 4.538 ( -4.912 4.912 0.036) 6.947 4.823 ( -2.594 2.594 -1.018) 3.807 4.831 ( 3.975 -3.975 0.057) 5.622 5.212 ( 7.334 -7.334 1.653) 10.502 5.748 ( -3.390 3.390 3.199) 5.763 11.342 ( 3.432 -3.432 -0.527) 4.882 11.349 ( 3.497 -3.497 -0.573) 4.979 11.405 ( 2.100 -2.100 -0.045) 2.971 24.507 ( -0.521 0.521 -0.033) 0.737 24.513 ( -0.457 0.457 0.046) 0.648 24.531 ( -0.423 0.423 -0.234) 0.643 24.904 ( 0.173 -0.173 0.498) 0.555 24.939 ( 0.399 -0.399 -0.498) 0.753 24.967 ( 0.512 -0.512 0.068) 0.727 26.571 ( 0.002 -0.002 -0.021) 0.021 26.608 ( 0.284 -0.284 0.617) 0.737 26.768 ( -0.970 0.970 -0.380) 1.423 54.360 ( 1.976 -1.976 -5.177) 5.884 54.683 ( 3.522 -3.522 -0.132) 4.982 55.488 ( -8.319 8.319 0.342) 11.770 62.993 ( -3.249 3.249 0.044) 4.595 63.339 ( -1.584 1.584 4.491) 5.019 63.575 ( 0.430 -0.430 0.545) 0.816 ======================= Grid point 35 (27/72) ======================= q-point: (-0.17 0.17 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| 1.365 ( 14.019 -14.019 0.000) 19.826 1.461 ( 11.760 -11.760 0.000) 16.632 1.943 ( 15.548 -15.548 0.000) 21.988 4.256 ( -3.968 3.968 0.000) 5.612 4.651 ( -4.437 4.437 0.000) 6.275 4.733 ( 4.205 -4.205 0.000) 5.946 4.863 ( -1.292 1.292 0.000) 1.827 5.071 ( 5.408 -5.408 0.000) 7.649 5.840 ( -2.663 2.663 0.000) 3.766 11.258 ( 3.265 -3.265 0.000) 4.618 11.264 ( 3.348 -3.348 0.000) 4.734 11.340 ( 3.367 -3.367 0.000) 4.761 24.520 ( -0.592 0.592 0.000) 0.838 24.525 ( -0.518 0.518 0.000) 0.733 24.539 ( -0.356 0.356 0.000) 0.503 24.905 ( 0.093 -0.093 0.000) 0.131 24.926 ( 0.414 -0.414 0.000) 0.585 24.953 ( 0.703 -0.703 0.000) 0.995 26.573 ( -0.169 0.169 0.000) 0.239 26.606 ( 0.260 -0.260 0.000) 0.368 26.788 ( -0.902 0.902 0.000) 1.276 54.285 ( 1.707 -1.707 0.000) 2.414 54.576 ( 5.302 -5.302 0.000) 7.498 55.684 ( -7.989 7.989 0.000) 11.298 63.097 ( -5.374 5.374 0.000) 7.600 63.407 ( -1.736 1.736 0.000) 2.455 63.568 ( 0.446 -0.446 0.000) 0.631 ======================= Grid point 40 (28/72) ======================= q-point: ( 0.25 0.25 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: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -0.000 0.000 17.388) 17.388 1.385 ( -0.000 0.000 17.388) 17.388 2.152 ( -0.000 0.000 21.044) 21.044 4.222 ( 0.000 -0.000 -6.466) 6.466 4.222 ( 0.000 -0.000 -6.466) 6.466 4.522 ( 0.000 -0.000 -8.194) 8.194 5.032 ( -0.000 0.000 3.464) 3.464 5.032 ( -0.000 0.000 3.464) 3.464 6.271 ( -0.000 0.000 7.950) 7.950 11.110 ( -0.000 0.000 0.530) 0.530 11.411 ( -0.000 0.000 7.081) 7.081 11.411 ( -0.000 0.000 7.081) 7.081 24.515 ( 0.000 -0.000 -0.954) 0.954 24.516 ( 0.000 -0.000 -0.933) 0.933 24.516 ( 0.000 -0.000 -0.933) 0.933 24.928 ( -0.000 0.000 0.539) 0.539 24.928 ( -0.000 0.000 0.539) 0.539 24.943 ( -0.000 0.000 0.920) 0.920 26.609 ( -0.000 0.000 0.450) 0.450 26.609 ( -0.000 0.000 0.450) 0.450 26.753 ( 0.000 -0.000 -1.872) 1.872 54.276 ( -0.000 0.000 1.601) 1.601 54.276 ( -0.000 0.000 1.601) 1.601 55.508 ( 0.000 -0.000 -16.983) 16.983 63.369 ( 0.000 -0.000 -0.195) 0.195 63.480 ( 0.000 -0.000 -0.221) 0.221 63.580 ( -0.000 0.000 0.901) 0.901 ======================= Grid point 41 (29/72) ======================= q-point: ( 0.33 0.25 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( -2.199 2.199 15.061) 15.379 1.642 ( -4.973 4.973 15.297) 16.836 2.378 ( -0.469 0.469 16.142) 16.156 4.160 ( -1.291 1.291 -6.625) 6.872 4.192 ( -3.750 3.750 -7.017) 8.795 4.427 ( -0.230 0.230 -8.168) 8.175 5.063 ( 0.687 -0.687 3.345) 3.484 5.084 ( -1.048 1.048 3.431) 3.738 6.306 ( 4.867 -4.867 8.131) 10.654 11.138 ( -1.833 1.833 0.506) 2.641 11.490 ( 0.142 -0.142 6.519) 6.522 11.491 ( 0.066 -0.066 6.520) 6.521 24.503 ( 0.041 -0.041 -0.873) 0.875 24.505 ( 0.039 -0.039 -0.875) 0.877 24.508 ( -0.191 0.191 -0.925) 0.964 24.928 ( 0.416 -0.416 0.601) 0.841 24.937 ( -0.265 0.265 0.486) 0.614 24.958 ( -0.253 0.253 0.743) 0.825 26.610 ( 0.345 -0.345 0.543) 0.730 26.612 ( 0.221 -0.221 0.440) 0.540 26.735 ( -0.298 0.298 -1.838) 1.886 54.323 ( -2.384 2.384 1.503) 3.691 54.346 ( -4.136 4.136 1.188) 5.969 55.295 ( 0.710 -0.710 -17.673) 17.701 63.336 ( 3.049 -3.049 1.568) 4.588 63.444 ( 2.820 -2.820 -0.208) 3.994 63.588 ( 0.216 -0.216 0.911) 0.961 ======================= Grid point 42 (30/72) ======================= q-point: ( 0.42 0.25 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: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( -2.360 2.360 11.530) 12.003 1.940 ( -5.785 5.785 13.025) 15.381 2.542 ( -0.497 0.497 9.794) 9.819 4.130 ( -2.532 2.532 -6.138) 7.106 4.199 ( -3.031 3.031 -7.397) 8.549 4.365 ( -3.078 3.078 -7.387) 8.574 5.078 ( 1.244 -1.244 3.023) 3.498 5.161 ( -2.089 2.089 3.419) 4.519 6.242 ( 8.426 -8.426 7.751) 14.216 11.203 ( -3.125 3.125 0.436) 4.441 11.550 ( 0.712 -0.712 5.175) 5.272 11.553 ( 0.592 -0.592 5.170) 5.237 24.494 ( -0.026 0.026 -0.670) 0.671 24.495 ( 0.019 -0.019 -0.731) 0.732 24.503 ( -0.295 0.295 -0.882) 0.975 24.925 ( 0.481 -0.481 0.654) 0.944 24.951 ( -0.396 0.396 0.401) 0.688 24.969 ( -0.113 0.113 0.439) 0.467 26.609 ( 0.363 -0.363 0.783) 0.936 26.609 ( 0.414 -0.414 0.369) 0.692 26.723 ( -0.430 0.430 -1.760) 1.862 54.417 ( -4.125 4.125 1.219) 5.960 54.477 ( -5.831 5.831 0.591) 8.267 55.075 ( 0.572 -0.572 -16.863) 16.882 63.282 ( 3.903 -3.903 3.702) 6.646 63.349 ( 4.969 -4.969 -0.166) 7.030 63.592 ( 0.337 -0.337 0.883) 1.003 ======================= Grid point 43 (31/72) ======================= q-point: ( 0.50 0.25 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( -1.001 1.001 7.558) 7.690 2.184 ( -2.186 2.186 11.421) 11.832 2.629 ( -0.891 0.891 2.507) 2.805 4.138 ( -3.730 3.730 -4.827) 7.150 4.148 ( -0.391 0.391 -6.931) 6.953 4.408 ( -6.584 6.584 -5.910) 11.029 5.075 ( 1.769 -1.769 2.433) 3.489 5.261 ( -3.085 3.085 3.414) 5.540 6.102 ( 10.580 -10.580 6.560) 16.338 11.287 ( -3.509 3.509 0.322) 4.972 11.574 ( 1.563 -1.563 3.402) 4.057 11.580 ( 1.447 -1.447 3.383) 3.954 24.487 ( -0.053 0.053 -0.541) 0.546 24.490 ( -0.135 0.135 -0.414) 0.456 24.501 ( -0.372 0.372 -0.776) 0.937 24.922 ( 0.471 -0.471 0.678) 0.950 24.964 ( -0.379 0.379 0.312) 0.619 24.973 ( 0.081 -0.081 0.099) 0.152 26.602 ( 0.528 -0.528 0.255) 0.788 26.612 ( 0.290 -0.290 1.081) 1.156 26.714 ( -0.565 0.565 -1.653) 1.836 54.535 ( -4.754 4.754 0.816) 6.772 54.605 ( -3.899 3.899 -0.496) 5.537 54.900 ( -2.086 2.086 -13.815) 14.127 63.218 ( 5.875 -5.875 -0.102) 8.309 63.251 ( 3.097 -3.097 5.162) 6.770 63.593 ( 0.389 -0.389 0.879) 1.037 ======================= Grid point 44 (32/72) ======================= q-point: (-0.42 0.25 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: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 1.267 -1.267 3.837) 4.235 2.283 ( 4.236 -4.236 9.047) 10.851 2.646 ( -0.925 0.925 -3.036) 3.306 4.083 ( -0.587 0.587 -5.483) 5.546 4.192 ( -4.786 4.786 -2.947) 7.382 4.510 ( -6.772 6.772 -3.935) 10.354 5.051 ( 2.382 -2.382 1.616) 3.736 5.382 ( -3.820 3.820 3.154) 6.256 5.910 ( 11.191 -11.191 4.653) 16.497 11.367 ( -2.893 2.893 0.185) 4.096 11.556 ( 2.477 -2.477 1.661) 3.877 11.564 ( 2.403 -2.403 1.634) 3.771 24.485 ( -0.166 0.166 -0.333) 0.407 24.490 ( -0.230 0.230 -0.196) 0.380 24.503 ( -0.454 0.454 -0.573) 0.860 24.919 ( 0.422 -0.422 0.637) 0.873 24.968 ( 0.253 -0.253 -0.185) 0.403 24.975 ( -0.237 0.237 0.219) 0.400 26.591 ( 0.531 -0.531 0.133) 0.762 26.619 ( 0.304 -0.304 1.176) 1.252 26.712 ( -0.799 0.799 -1.380) 1.784 54.582 ( 1.694 -1.694 -5.920) 6.386 54.647 ( -3.995 3.995 0.401) 5.664 54.919 ( -7.936 7.936 -4.683) 12.161 63.085 ( 5.192 -5.192 -0.035) 7.343 63.258 ( 1.522 -1.522 5.136) 5.568 63.595 ( 0.394 -0.394 0.863) 1.027 ======================= Grid point 46 (33/72) ======================= q-point: (-0.33 0.25 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 3.884 -3.884 1.139) 5.610 2.198 ( 9.154 -9.154 3.882) 13.515 2.599 ( 2.055 -2.055 -3.034) 4.201 4.057 ( -1.647 1.647 -3.220) 3.974 4.289 ( -5.451 5.451 -1.147) 7.794 4.625 ( -5.831 5.831 -1.790) 8.439 5.001 ( 3.090 -3.090 0.729) 4.430 5.494 ( -1.952 1.952 2.099) 3.468 5.709 ( 8.360 -8.360 2.360) 12.057 11.420 ( -1.473 1.473 0.067) 2.084 11.501 ( 3.211 -3.211 0.410) 4.559 11.509 ( 3.194 -3.194 0.392) 4.534 24.488 ( -0.302 0.302 -0.139) 0.449 24.495 ( -0.314 0.314 -0.067) 0.448 24.509 ( -0.506 0.506 -0.284) 0.770 24.917 ( 0.345 -0.345 0.453) 0.666 24.958 ( 0.372 -0.372 -0.281) 0.596 24.980 ( -0.005 0.005 0.112) 0.113 26.581 ( 0.421 -0.421 0.039) 0.597 26.623 ( 0.360 -0.360 0.748) 0.905 26.721 ( -1.020 1.020 -0.738) 1.620 54.465 ( 2.404 -2.404 -4.454) 5.603 54.721 ( -1.936 1.936 0.098) 2.740 55.088 ( -8.762 8.762 -1.111) 12.441 62.987 ( 2.987 -2.987 0.005) 4.224 63.293 ( -0.094 0.094 3.335) 3.337 63.594 ( 0.399 -0.399 0.628) 0.844 ======================= Grid point 47 (34/72) ======================= q-point: (-0.25 0.25 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: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 6.500 -6.500 0.000) 9.192 1.971 ( 11.638 -11.638 0.000) 16.458 2.476 ( 6.918 -6.918 0.000) 9.783 4.089 ( -2.818 2.818 0.000) 3.986 4.413 ( -5.547 5.547 0.000) 7.844 4.734 ( -4.349 4.349 0.000) 6.151 4.924 ( 3.747 -3.747 0.000) 5.299 5.411 ( 8.283 -8.283 0.000) 11.714 5.684 ( -3.108 3.108 0.000) 4.396 11.422 ( 3.567 -3.567 0.000) 5.045 11.431 ( 3.596 -3.596 0.000) 5.086 11.434 ( 0.349 -0.349 0.000) 0.494 24.495 ( -0.434 0.434 0.000) 0.613 24.503 ( -0.401 0.401 0.000) 0.567 24.519 ( -0.489 0.489 0.000) 0.691 24.913 ( 0.255 -0.255 0.000) 0.361 24.946 ( 0.425 -0.425 0.000) 0.601 24.977 ( 0.267 -0.267 0.000) 0.378 26.574 ( 0.227 -0.227 0.000) 0.321 26.619 ( 0.337 -0.337 0.000) 0.476 26.742 ( -1.066 1.066 0.000) 1.507 54.381 ( 2.363 -2.363 0.000) 3.342 54.734 ( 0.864 -0.864 0.000) 1.223 55.288 ( -8.779 8.779 0.000) 12.416 62.953 ( -0.150 0.150 0.000) 0.213 63.330 ( -1.230 1.230 0.000) 1.740 63.589 ( 0.429 -0.429 0.000) 0.607 ======================= Grid point 54 (35/72) ======================= q-point: ( 0.33 0.33 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: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( -0.000 0.000 13.891) 13.891 1.753 ( -0.000 0.000 13.891) 13.891 2.549 ( -0.000 0.000 13.088) 13.088 4.068 ( 0.000 -0.000 -6.474) 6.474 4.068 ( 0.000 -0.000 -6.474) 6.474 4.334 ( 0.000 -0.000 -7.500) 7.500 5.108 ( -0.000 0.000 2.942) 2.942 5.108 ( -0.000 0.000 2.942) 2.942 6.454 ( -0.000 0.000 7.309) 7.309 11.122 ( -0.000 0.000 0.459) 0.459 11.567 ( -0.000 0.000 5.974) 5.974 11.567 ( -0.000 0.000 5.974) 5.974 24.494 ( 0.000 -0.000 -0.824) 0.824 24.495 ( 0.000 -0.000 -0.806) 0.806 24.495 ( 0.000 -0.000 -0.806) 0.806 24.940 ( -0.000 0.000 0.431) 0.431 24.940 ( -0.000 0.000 0.431) 0.431 24.964 ( -0.000 0.000 0.795) 0.795 26.620 ( -0.000 0.000 0.425) 0.425 26.620 ( -0.000 0.000 0.425) 0.425 26.711 ( 0.000 -0.000 -1.643) 1.643 54.312 ( -0.000 0.000 1.394) 1.394 54.312 ( -0.000 0.000 1.394) 1.394 55.098 ( 0.000 -0.000 -17.153) 17.153 63.390 ( -0.000 0.000 1.760) 1.760 63.475 ( 0.000 -0.000 -0.191) 0.191 63.601 ( -0.000 0.000 0.910) 0.910 ======================= Grid point 55 (36/72) ======================= q-point: ( 0.42 0.33 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( -0.958 0.958 10.867) 10.952 1.956 ( -4.426 4.426 11.256) 12.879 2.665 ( 1.179 -1.179 8.646) 8.805 4.013 ( -1.446 1.446 -5.656) 6.014 4.038 ( -3.310 3.310 -5.846) 7.489 4.254 ( -0.207 0.207 -6.301) 6.308 5.132 ( 0.637 -0.637 2.407) 2.570 5.154 ( -1.271 1.271 2.478) 3.061 6.478 ( 4.589 -4.589 6.211) 8.983 11.149 ( -1.823 1.823 0.371) 2.605 11.624 ( 0.541 -0.541 4.661) 4.724 11.625 ( 0.468 -0.468 4.659) 4.706 24.486 ( -0.038 0.038 -0.630) 0.633 24.487 ( 0.001 -0.001 -0.644) 0.644 24.488 ( -0.147 0.147 -0.689) 0.720 24.941 ( 0.276 -0.276 0.429) 0.580 24.947 ( -0.247 0.247 0.334) 0.484 24.973 ( -0.046 0.046 0.536) 0.540 26.621 ( 0.249 -0.249 0.347) 0.494 26.623 ( 0.125 -0.125 0.527) 0.556 26.696 ( -0.203 0.203 -1.463) 1.491 54.354 ( -2.297 2.297 1.104) 3.431 54.371 ( -3.637 3.637 0.938) 5.228 54.903 ( 0.576 -0.576 -14.805) 14.828 63.388 ( 1.991 -1.991 2.469) 3.744 63.440 ( 2.808 -2.808 -0.150) 3.974 63.609 ( 0.225 -0.225 0.850) 0.908 ======================= Grid point 56 (37/72) ======================= q-point: ( 0.50 0.33 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: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( -0.662 0.662 6.854) 6.918 2.200 ( -5.995 5.995 8.621) 12.092 2.690 ( 2.714 -2.714 3.247) 5.027 4.007 ( -2.928 2.928 -4.033) 5.780 4.055 ( -2.353 2.353 -4.591) 5.670 4.222 ( -3.365 3.365 -4.479) 6.535 5.134 ( 1.218 -1.218 1.712) 2.429 5.225 ( -2.538 2.538 1.978) 4.099 6.390 ( 8.221 -8.221 4.605) 12.505 11.212 ( -3.102 3.102 0.253) 4.395 11.647 ( 1.341 -1.341 2.928) 3.489 11.650 ( 1.229 -1.229 2.920) 3.398 24.481 ( -0.033 0.033 -0.432) 0.435 24.482 ( -0.138 0.138 -0.361) 0.410 24.486 ( -0.245 0.245 -0.550) 0.650 24.938 ( 0.356 -0.356 0.430) 0.662 24.958 ( -0.384 0.384 0.224) 0.587 24.977 ( 0.106 -0.106 0.201) 0.251 26.616 ( 0.460 -0.460 0.225) 0.688 26.629 ( 0.056 -0.056 0.919) 0.922 26.685 ( -0.307 0.307 -1.471) 1.533 54.440 ( -3.982 3.982 0.703) 5.675 54.491 ( -5.528 5.528 0.675) 7.847 54.734 ( 0.536 -0.536 -11.266) 11.291 63.346 ( 4.946 -4.946 -0.091) 6.995 63.365 ( 2.519 -2.519 2.892) 4.588 63.612 ( 0.323 -0.323 0.749) 0.877 ======================= Grid point 57 (38/72) ======================= q-point: ( 0.58 0.33 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 0.521 -0.521 2.875) 2.968 2.413 ( -3.696 3.696 7.395) 9.056 2.617 ( 3.514 -3.514 -2.722) 5.666 4.032 ( 0.029 -0.029 -2.651) 2.651 4.056 ( -4.257 4.257 -1.914) 6.317 4.311 ( -6.812 6.812 -2.215) 9.885 5.114 ( 1.807 -1.807 0.875) 2.701 5.317 ( -3.666 3.666 1.274) 5.339 6.210 ( 10.552 -10.552 2.456) 15.123 11.292 ( -3.475 3.475 0.119) 4.916 11.629 ( 2.196 -2.196 1.226) 3.339 11.635 ( 2.089 -2.089 1.215) 3.195 24.478 ( -0.103 0.103 -0.205) 0.252 24.483 ( -0.213 0.213 -0.117) 0.323 24.488 ( -0.365 0.365 -0.333) 0.615 24.934 ( 0.374 -0.374 0.321) 0.619 24.969 ( -0.376 0.376 0.115) 0.545 24.973 ( 0.269 -0.269 -0.032) 0.381 26.606 ( 0.574 -0.574 0.097) 0.817 26.639 ( 0.233 -0.233 1.141) 1.188 26.678 ( -0.681 0.681 -1.342) 1.652 54.548 ( -4.604 4.604 0.297) 6.518 54.566 ( 1.220 -1.220 -2.586) 3.108 54.693 ( -7.221 7.221 -3.209) 10.704 63.216 ( 5.848 -5.848 -0.034) 8.270 63.342 ( 1.990 -1.990 2.152) 3.543 63.612 ( 0.335 -0.335 0.521) 0.705 ======================= Grid point 58 (39/72) ======================= q-point: (-0.33 0.33 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| 2.082 ( 2.132 -2.132 0.000) 3.015 2.430 ( 7.938 -7.938 0.000) 11.225 2.569 ( -2.726 2.726 0.000) 3.855 4.016 ( -0.323 0.323 0.000) 0.457 4.157 ( -5.161 5.161 0.000) 7.298 4.462 ( -6.980 6.980 0.000) 9.872 5.070 ( 2.451 -2.451 0.000) 3.466 5.420 ( -4.248 4.248 0.000) 6.008 5.967 ( 11.259 -11.259 0.000) 15.923 11.369 ( -2.866 2.866 0.000) 4.053 11.576 ( 2.883 -2.883 0.000) 4.077 11.583 ( 2.814 -2.814 0.000) 3.980 24.481 ( -0.199 0.199 0.000) 0.281 24.488 ( -0.260 0.260 0.000) 0.368 24.496 ( -0.475 0.475 0.000) 0.672 24.928 ( 0.369 -0.369 0.000) 0.521 24.965 ( 0.365 -0.365 0.000) 0.516 24.977 ( -0.236 0.236 0.000) 0.334 26.593 ( 0.560 -0.560 0.000) 0.791 26.638 ( 0.448 -0.448 0.000) 0.634 26.691 ( -1.046 1.046 0.000) 1.480 54.495 ( 2.391 -2.391 0.000) 3.382 54.652 ( -3.896 3.896 0.000) 5.510 54.874 ( -8.784 8.784 0.000) 12.422 63.085 ( 5.173 -5.173 0.000) 7.316 63.321 ( 0.948 -0.948 0.000) 1.341 63.607 ( 0.352 -0.352 0.000) 0.497 ======================= Grid point 67 (40/72) ======================= q-point: ( 0.42 0.42 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: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( -0.000 0.000 8.155) 8.155 2.016 ( -0.000 0.000 8.155) 8.155 2.771 ( -0.000 0.000 6.076) 6.076 3.936 ( 0.000 -0.000 -4.397) 4.397 3.936 ( 0.000 -0.000 -4.397) 4.397 4.190 ( 0.000 -0.000 -4.522) 4.522 5.163 ( -0.000 0.000 1.685) 1.685 5.163 ( -0.000 0.000 1.685) 1.685 6.594 ( -0.000 0.000 4.375) 4.375 11.131 ( -0.000 0.000 0.265) 0.265 11.678 ( -0.000 0.000 3.385) 3.385 11.678 ( -0.000 0.000 3.385) 3.385 24.478 ( 0.000 -0.000 -0.475) 0.475 24.480 ( 0.000 -0.000 -0.464) 0.464 24.480 ( 0.000 -0.000 -0.464) 0.464 24.948 ( -0.000 0.000 0.234) 0.234 24.948 ( -0.000 0.000 0.234) 0.234 24.979 ( -0.000 0.000 0.459) 0.459 26.628 ( -0.000 0.000 0.260) 0.260 26.628 ( -0.000 0.000 0.260) 0.260 26.680 ( 0.000 -0.000 -0.959) 0.959 54.338 ( -0.000 0.000 0.808) 0.808 54.338 ( -0.000 0.000 0.808) 0.808 54.759 ( 0.000 -0.000 -10.859) 10.859 63.434 ( -0.000 0.000 1.648) 1.648 63.472 ( 0.000 -0.000 -0.110) 0.110 63.621 ( -0.000 0.000 0.677) 0.677 ======================= Grid point 68 (41/72) ======================= q-point: ( 0.50 0.42 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( -0.290 0.290 4.115) 4.135 2.144 ( -4.511 4.511 4.358) 7.726 2.793 ( 2.490 -2.490 2.552) 4.348 3.915 ( -1.617 1.617 -2.352) 3.281 3.938 ( -3.263 3.263 -2.371) 5.188 4.149 ( -0.175 0.175 -2.388) 2.401 5.171 ( 0.619 -0.619 0.876) 1.238 5.195 ( -1.403 1.403 0.905) 2.181 6.581 ( 4.454 -4.454 2.319) 6.713 11.155 ( -1.819 1.819 0.136) 2.576 11.699 ( 0.769 -0.769 1.683) 2.004 11.700 ( 0.700 -0.700 1.682) 1.952 24.475 ( -0.101 0.101 -0.224) 0.265 24.476 ( -0.015 0.015 -0.236) 0.237 24.477 ( -0.097 0.097 -0.259) 0.294 24.948 ( 0.165 -0.165 0.152) 0.278 24.953 ( -0.241 0.241 0.117) 0.361 24.982 ( 0.096 -0.096 0.197) 0.239 26.627 ( 0.266 -0.266 0.132) 0.399 26.634 ( -0.260 0.260 0.334) 0.497 26.670 ( 0.108 -0.108 -0.674) 0.691 54.372 ( -2.245 2.245 0.405) 3.201 54.387 ( -3.497 3.497 0.412) 4.963 54.652 ( 0.748 -0.748 -5.840) 5.935 63.433 ( 1.333 -1.333 1.096) 2.180 63.437 ( 2.799 -2.799 -0.054) 3.958 63.625 ( 0.190 -0.190 0.406) 0.487 ======================= Grid point 69 (42/72) ======================= q-point: (-0.42 -0.58 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: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( -0.035 0.035 0.000) 0.049 2.308 ( -6.807 6.807 0.000) 9.627 2.721 ( 4.634 -4.634 0.000) 6.553 3.957 ( -3.136 3.136 0.000) 4.435 3.999 ( -2.159 2.159 0.000) 3.054 4.168 ( -3.484 3.484 0.000) 4.927 5.155 ( 1.214 -1.214 0.000) 1.717 5.249 ( -2.714 2.714 0.000) 3.838 6.446 ( 8.142 -8.142 0.000) 11.515 11.215 ( -3.095 3.095 0.000) 4.377 11.681 ( 1.570 -1.570 0.000) 2.220 11.684 ( 1.462 -1.462 0.000) 2.068 24.475 ( -0.049 0.049 0.000) 0.069 24.478 ( -0.244 0.244 0.000) 0.346 24.478 ( -0.155 0.155 0.000) 0.219 24.944 ( 0.273 -0.273 0.000) 0.387 24.961 ( -0.382 0.382 0.000) 0.540 24.979 ( 0.219 -0.219 0.000) 0.310 26.619 ( 0.477 -0.477 0.000) 0.675 26.649 ( -0.711 0.711 0.000) 1.006 26.659 ( 0.389 -0.389 0.000) 0.551 54.448 ( -3.928 3.928 0.000) 5.555 54.507 ( -6.323 6.323 0.000) 8.942 54.590 ( 1.530 -1.530 0.000) 2.163 63.345 ( 4.936 -4.936 0.000) 6.980 63.400 ( 1.971 -1.971 0.000) 2.787 63.622 ( 0.273 -0.273 0.000) 0.386 ======================= Grid point 83 (43/72) ======================= 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -0.000 0.000 0.000) 0.000 2.114 ( -0.000 0.000 0.000) 0.000 2.840 ( -0.000 0.000 0.000) 0.000 3.882 ( -0.000 0.000 0.000) 0.000 3.882 ( -0.000 0.000 0.000) 0.000 4.135 ( -0.000 0.000 0.000) 0.000 5.183 ( -0.000 0.000 0.000) 0.000 5.183 ( -0.000 0.000 0.000) 0.000 6.647 ( -0.000 0.000 0.000) 0.000 11.134 ( -0.000 0.000 0.000) 0.000 11.718 ( -0.000 0.000 0.000) 0.000 11.718 ( -0.000 0.000 0.000) 0.000 24.473 ( -0.000 0.000 0.000) 0.000 24.475 ( -0.000 0.000 0.000) 0.000 24.475 ( -0.000 0.000 0.000) 0.000 24.950 ( -0.000 0.000 0.000) 0.000 24.950 ( -0.000 0.000 0.000) 0.000 24.984 ( -0.000 0.000 0.000) 0.000 26.631 ( -0.000 0.000 0.000) 0.000 26.631 ( -0.000 0.000 0.000) 0.000 26.669 ( -0.000 0.000 0.000) 0.000 54.348 ( -0.000 0.000 0.000) 0.000 54.348 ( -0.000 0.000 0.000) 0.000 54.627 ( -0.000 0.000 0.000) 0.000 63.455 ( -0.000 0.000 0.000) 0.000 63.470 ( -0.000 0.000 0.000) 0.000 63.629 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 180 (44/72) ======================= q-point: ( 0.25 0.17 0.08) 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -0.000 9.827 17.414) 19.996 1.151 ( -0.000 13.821 14.948) 20.358 1.656 ( -0.000 7.888 25.366) 26.564 4.331 ( 0.000 -2.337 -4.867) 5.399 4.522 ( -0.000 11.209 -5.002) 12.275 4.699 ( 0.000 -0.387 -6.692) 6.703 4.919 ( 0.000 -2.654 2.523) 3.661 4.983 ( -0.000 2.480 4.139) 4.825 5.985 ( 0.000 -7.931 5.713) 9.774 11.143 ( -0.000 3.676 0.447) 3.703 11.254 ( -0.000 0.230 6.276) 6.280 11.275 ( -0.000 2.003 5.512) 5.865 24.532 ( 0.000 -0.367 -0.763) 0.847 24.534 ( 0.000 -0.252 -0.729) 0.771 24.540 ( 0.000 0.167 -0.739) 0.758 24.908 ( -0.000 -0.316 0.405) 0.514 24.919 ( -0.000 0.238 0.477) 0.533 24.936 ( -0.000 0.747 0.759) 1.065 26.586 ( 0.000 -0.846 0.290) 0.894 26.601 ( -0.000 0.124 0.326) 0.349 26.798 ( 0.000 0.031 -1.457) 1.457 54.253 ( -0.000 0.982 1.466) 1.765 54.389 ( -0.000 9.768 1.612) 9.900 55.813 ( 0.000 -3.459 -11.167) 11.691 63.282 ( 0.000 -8.951 -2.065) 9.186 63.450 ( 0.000 -1.829 -0.818) 2.004 63.561 ( -0.000 0.139 0.621) 0.636 ======================= Grid point 181 (45/72) ======================= q-point: ( 0.33 0.17 0.08) 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: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( -2.437 10.587 14.573) 18.177 1.484 ( -3.301 10.667 13.284) 17.353 2.035 ( -3.536 8.518 19.060) 21.175 4.271 ( -4.718 -2.894 -5.334) 7.687 4.566 ( 3.251 6.494 -6.436) 9.704 4.643 ( -3.245 5.296 -6.652) 9.101 4.911 ( -0.917 -4.214 2.188) 4.836 5.074 ( 1.272 4.678 5.447) 7.292 5.924 ( 4.037 -9.839 5.908) 12.166 11.208 ( -1.364 4.945 0.474) 5.151 11.338 ( -0.587 0.284 6.640) 6.672 11.360 ( -0.087 1.634 5.026) 5.285 24.518 ( 0.025 -0.390 -0.739) 0.836 24.522 ( 0.128 -0.261 -0.711) 0.768 24.535 ( -0.221 0.106 -0.784) 0.821 24.905 ( 0.500 -0.252 0.436) 0.710 24.931 ( -0.585 0.279 0.479) 0.806 24.953 ( -0.007 0.672 0.679) 0.955 26.580 ( -0.018 -0.739 0.337) 0.812 26.603 ( 0.582 0.150 0.356) 0.699 26.782 ( -0.267 -0.156 -1.499) 1.530 54.319 ( -5.457 1.467 1.628) 5.881 54.528 ( -0.576 9.503 1.729) 9.676 55.622 ( 1.021 -3.716 -12.712) 13.283 63.150 ( 0.587 -9.208 -0.933) 9.274 63.386 ( 4.818 -2.292 -0.865) 5.405 63.568 ( 0.376 0.160 0.629) 0.750 ======================= Grid point 182 (46/72) ======================= q-point: ( 0.42 0.17 0.08) 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: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -1.077 9.132 10.274) 13.788 1.769 ( -2.546 6.048 12.383) 14.014 2.369 ( -5.629 7.795 12.055) 15.420 4.244 ( -7.093 -2.903 -5.426) 9.390 4.482 ( 1.386 0.763 -7.764) 7.924 4.707 ( -1.548 10.778 -6.052) 12.457 4.894 ( -2.442 -5.830 1.743) 6.557 5.188 ( 2.857 6.940 6.542) 9.957 5.807 ( 6.511 -11.015 5.841) 14.066 11.294 ( -1.850 5.306 0.436) 5.636 11.420 ( -0.115 0.271 5.553) 5.561 11.427 ( -0.180 0.393 4.174) 4.196 24.506 ( -0.052 -0.319 -0.610) 0.690 24.510 ( 0.103 -0.188 -0.601) 0.639 24.530 ( -0.371 0.039 -0.787) 0.871 24.902 ( 0.614 -0.185 0.481) 0.801 24.947 ( -0.632 0.258 0.428) 0.806 24.966 ( 0.081 0.468 0.457) 0.659 26.577 ( -0.024 -0.521 0.437) 0.681 26.600 ( 0.912 0.145 0.357) 0.990 26.767 ( -0.511 -0.239 -1.410) 1.518 54.440 ( -8.226 1.874 1.565) 8.581 54.650 ( -0.688 6.795 1.138) 6.924 55.420 ( 0.378 -2.906 -13.142) 13.465 63.045 ( 0.487 -7.381 1.026) 7.468 63.275 ( 7.836 -2.124 -0.391) 8.128 63.571 ( 0.550 0.089 0.580) 0.805 ======================= Grid point 183 (47/72) ======================= q-point: ( 0.50 0.17 0.08) 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: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 0.736 5.166 6.349) 8.219 1.959 ( 1.421 2.621 10.031) 10.465 2.611 ( -5.000 4.866 5.146) 8.670 4.241 ( -7.921 -2.118 -5.240) 9.731 4.392 ( -0.547 0.425 -7.355) 7.387 4.770 ( -0.624 9.158 -5.641) 10.774 4.875 ( -3.899 -6.329 0.805) 7.477 5.318 ( 4.513 8.539 7.420) 12.179 5.661 ( 7.562 -10.845 5.676) 14.388 11.377 ( -1.324 4.656 0.338) 4.852 11.453 ( 0.047 -1.338 1.899) 2.323 11.483 ( 0.982 0.138 4.583) 4.689 24.498 ( -0.185 -0.186 -0.442) 0.514 24.502 ( -0.002 -0.083 -0.428) 0.436 24.526 ( -0.517 0.004 -0.742) 0.905 24.899 ( 0.631 -0.100 0.541) 0.837 24.961 ( -0.464 0.161 0.334) 0.594 24.972 ( 0.188 0.227 0.172) 0.341 26.578 ( 0.031 -0.294 0.530) 0.607 26.595 ( 0.981 0.119 0.380) 1.059 26.756 ( -0.752 -0.171 -1.229) 1.451 54.578 ( -7.980 2.017 1.294) 8.332 54.716 ( -0.265 2.527 -0.633) 2.619 55.256 ( -2.442 -1.340 -11.962) 12.282 62.997 ( 0.180 -4.327 2.976) 5.255 63.160 ( 8.564 -1.047 0.952) 8.680 63.571 ( 0.591 0.027 0.552) 0.810 ======================= Grid point 184 (48/72) ======================= q-point: (-0.42 0.17 0.08) 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: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 3.177 0.000 3.177) 4.492 2.026 ( 6.070 -0.000 6.070) 8.584 2.701 ( -1.019 0.000 -1.019) 1.441 4.248 ( -6.616 0.000 -6.616) 9.357 4.350 ( -4.205 -0.000 -4.205) 5.946 4.796 ( -2.581 -0.000 -2.581) 3.650 4.863 ( -2.362 0.000 -2.362) 3.340 5.418 ( 6.949 0.000 6.949) 9.828 5.553 ( 6.266 -0.000 6.266) 8.861 11.431 ( 0.186 0.000 0.186) 0.263 11.439 ( 0.037 -0.000 0.037) 0.053 11.506 ( 2.769 0.000 2.769) 3.916 24.495 ( -0.309 -0.000 -0.309) 0.437 24.499 ( -0.200 0.000 -0.200) 0.283 24.525 ( -0.649 0.000 -0.649) 0.918 24.897 ( 0.599 0.000 0.599) 0.847 24.968 ( -0.024 0.000 -0.024) 0.034 24.972 ( 0.123 0.000 0.123) 0.174 26.580 ( 0.313 0.000 0.313) 0.443 26.591 ( 0.688 -0.000 0.688) 0.973 26.752 ( -0.998 0.000 -0.998) 1.411 54.675 ( -2.401 0.000 -2.401) 3.396 54.703 ( -1.484 0.000 -1.484) 2.099 55.189 ( -7.647 0.000 -7.647) 10.815 62.995 ( 1.682 0.000 1.682) 2.379 63.100 ( 5.333 0.000 5.333) 7.542 63.571 ( 0.570 0.000 0.570) 0.806 ======================= Grid point 194 (49/72) ======================= q-point: ( 0.33 0.25 0.08) 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: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -0.000 7.295 16.304) 17.861 1.503 ( -0.000 8.829 14.918) 17.335 2.182 ( -0.000 2.877 19.150) 19.365 4.202 ( 0.000 -1.635 -6.070) 6.286 4.371 ( -0.000 11.652 -7.372) 13.789 4.520 ( 0.000 -0.256 -8.251) 8.254 4.984 ( 0.000 -3.965 2.909) 4.918 5.085 ( -0.000 4.421 4.391) 6.231 6.155 ( 0.000 -9.341 8.194) 12.425 11.154 ( -0.000 3.648 0.517) 3.685 11.413 ( -0.000 0.171 7.045) 7.047 11.415 ( -0.000 0.321 6.188) 6.196 24.512 ( 0.000 -0.229 -0.866) 0.896 24.515 ( 0.000 -0.094 -0.870) 0.875 24.520 ( 0.000 0.287 -0.944) 0.987 24.920 ( -0.000 -0.451 0.632) 0.776 24.930 ( -0.000 0.193 0.519) 0.554 24.953 ( -0.000 0.622 0.707) 0.942 26.595 ( 0.000 -0.936 0.533) 1.078 26.610 ( -0.000 0.073 0.426) 0.432 26.759 ( 0.000 0.289 -1.832) 1.855 54.290 ( -0.000 1.172 1.703) 2.067 54.416 ( -0.000 10.196 0.896) 10.235 55.486 ( 0.000 -1.771 -16.384) 16.480 63.268 ( 0.000 -8.536 0.889) 8.582 63.435 ( 0.000 -2.665 -0.464) 2.705 63.578 ( -0.000 -0.019 0.828) 0.828 ======================= Grid point 195 (50/72) ======================= q-point: ( 0.42 0.25 0.08) 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: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 0.925 7.591 12.695) 14.821 1.800 ( -4.376 7.466 13.467) 16.008 2.413 ( -1.526 2.856 12.807) 13.210 4.138 ( -4.087 -1.715 -5.884) 7.367 4.386 ( 3.136 5.196 -8.214) 10.213 4.466 ( -3.527 7.992 -7.990) 11.839 4.965 ( -1.938 -6.326 2.302) 7.006 5.199 ( 1.817 7.384 5.060) 9.134 6.099 ( 4.093 -12.110 8.245) 15.211 11.219 ( -1.340 4.892 0.477) 5.094 11.478 ( -0.019 -0.817 4.868) 4.936 11.494 ( 0.287 0.178 6.434) 6.443 24.500 ( -0.050 -0.205 -0.736) 0.766 24.504 ( 0.062 -0.052 -0.754) 0.759 24.514 ( -0.218 0.259 -0.936) 0.995 24.919 ( 0.547 -0.363 0.670) 0.938 24.943 ( -0.548 0.228 0.470) 0.757 24.967 ( 0.022 0.452 0.474) 0.655 26.592 ( 0.002 -0.824 0.666) 1.060 26.612 ( 0.580 0.091 0.427) 0.726 26.742 ( -0.370 0.160 -1.777) 1.822 54.358 ( -4.981 1.757 1.638) 5.530 54.549 ( -0.758 9.853 0.392) 9.890 55.269 ( 0.343 -1.311 -16.801) 16.856 63.178 ( 0.637 -9.189 2.866) 9.646 63.373 ( 4.267 -2.676 -0.132) 5.039 63.585 ( 0.442 -0.016 0.803) 0.917 ======================= Grid point 196 (51/72) ======================= q-point: ( 0.50 0.25 0.08) 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: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 1.560 5.342 8.916) 10.510 2.056 ( -1.724 3.804 11.837) 12.552 2.578 ( -2.772 2.628 5.575) 6.758 4.115 ( -6.174 -1.430 -5.455) 8.362 4.295 ( 1.343 1.585 -7.534) 7.815 4.538 ( -2.614 11.945 -7.485) 14.337 4.936 ( -4.088 -8.655 1.683) 9.719 5.331 ( 3.741 10.208 5.474) 12.172 5.977 ( 6.734 -13.521 7.599) 16.909 11.303 ( -1.793 5.223 0.384) 5.535 11.506 ( 0.028 -2.504 3.071) 3.962 11.554 ( 1.433 0.112 5.056) 5.256 24.492 ( -0.153 -0.128 -0.561) 0.595 24.496 ( -0.007 0.034 -0.552) 0.553 24.510 ( -0.397 0.209 -0.870) 0.979 24.916 ( 0.654 -0.276 0.706) 1.001 24.957 ( -0.562 0.197 0.390) 0.712 24.974 ( 0.140 0.224 0.166) 0.312 26.592 ( 0.074 -0.591 0.744) 0.953 26.610 ( 0.868 0.073 0.496) 1.002 26.730 ( -0.715 0.113 -1.646) 1.799 54.475 ( -7.548 2.247 1.365) 7.993 54.654 ( -0.773 5.794 -0.604) 5.876 55.074 ( -0.941 0.649 -15.309) 15.352 63.113 ( 0.415 -7.638 3.642) 8.473 63.284 ( 7.006 -1.732 1.400) 7.351 63.587 ( 0.633 -0.080 0.789) 1.015 ======================= Grid point 197 (52/72) ======================= q-point: ( 0.58 0.25 0.08) 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: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( 3.341 1.998 5.390) 6.648 2.186 ( 3.672 -1.141 9.179) 9.952 2.661 ( -2.389 1.193 -0.730) 2.769 4.108 ( -5.438 -0.802 -5.780) 7.976 4.243 ( -2.211 2.037 -4.837) 5.695 4.622 ( -2.095 11.128 -5.963) 12.797 4.898 ( -5.889 -10.639 0.984) 12.200 5.473 ( 5.437 12.016 5.527) 14.301 5.814 ( 7.883 -13.106 6.226) 16.512 11.384 ( -1.246 4.559 0.253) 4.733 11.490 ( 0.140 -4.302 1.273) 4.488 11.577 ( 3.120 -0.009 3.268) 4.518 24.488 ( -0.250 0.002 -0.405) 0.476 24.493 ( -0.174 0.093 -0.301) 0.360 24.508 ( -0.568 0.184 -0.729) 0.943 24.914 ( 0.664 -0.176 0.723) 0.998 24.967 ( -0.225 -0.024 0.134) 0.263 24.974 ( 0.102 0.111 0.018) 0.151 26.591 ( 0.486 -0.280 0.419) 0.700 26.609 ( 0.614 -0.074 0.888) 1.082 26.724 ( -1.025 0.229 -1.432) 1.776 54.601 ( -6.207 1.778 0.176) 6.459 54.659 ( 0.148 0.048 -4.273) 4.276 54.990 ( -5.517 3.669 -8.791) 11.009 63.063 ( 1.998 -4.315 1.646) 5.032 63.229 ( 5.612 -0.374 4.803) 7.396 63.587 ( 0.647 -0.131 0.819) 1.052 ======================= Grid point 198 (53/72) ======================= q-point: (-0.33 0.25 0.08) 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: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 5.808 -1.797 2.582) 6.606 2.155 ( 8.545 -5.578 4.777) 11.267 2.639 ( 1.305 -1.806 -3.606) 4.238 4.090 ( -3.886 0.600 -5.660) 6.892 4.284 ( -6.190 2.305 -1.776) 6.840 4.706 ( -1.598 9.208 -3.630) 10.026 4.847 ( -6.757 -11.948 0.152) 13.728 5.560 ( 8.436 -1.488 4.586) 9.717 5.689 ( 5.950 2.841 4.546) 8.009 11.434 ( 0.285 -4.102 0.064) 4.112 11.440 ( 0.124 1.472 0.009) 1.477 11.557 ( 4.900 -0.146 1.545) 5.140 24.489 ( -0.374 0.153 -0.243) 0.472 24.495 ( -0.363 0.133 -0.113) 0.402 24.510 ( -0.708 0.164 -0.508) 0.887 24.913 ( 0.633 -0.060 0.683) 0.933 24.962 ( 0.310 -0.239 -0.374) 0.541 24.977 ( -0.060 -0.037 0.186) 0.199 26.585 ( 0.715 -0.003 0.116) 0.725 26.613 ( 0.395 -0.209 1.029) 1.122 26.727 ( -1.291 0.409 -1.066) 1.724 54.531 ( 1.708 -2.431 -7.136) 7.730 54.704 ( -3.388 0.813 0.236) 3.492 55.063 ( -10.746 3.057 -2.830) 11.525 63.012 ( 3.839 0.290 0.237) 3.857 63.254 ( 2.050 0.754 5.955) 6.343 63.588 ( 0.618 -0.169 0.821) 1.041 ======================= Grid point 199 (54/72) ======================= q-point: (-0.25 0.25 0.08) 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: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 8.503 -5.675 1.174) 10.290 1.978 ( 11.749 -8.839 0.143) 14.703 2.510 ( 7.324 -4.874 -2.733) 9.212 4.096 ( -4.255 1.785 -3.590) 5.846 4.382 ( -7.576 2.341 -0.249) 7.933 4.769 ( -5.898 -9.563 0.385) 11.243 4.797 ( -1.596 3.838 -2.205) 4.705 5.404 ( 8.325 -9.449 2.117) 12.770 5.790 ( 5.786 12.845 3.007) 14.405 11.355 ( 0.401 -6.420 -0.509) 6.452 11.453 ( 1.952 1.283 0.017) 2.336 11.499 ( 6.299 -0.255 0.343) 6.314 24.494 ( -0.534 0.282 -0.091) 0.611 24.501 ( -0.530 0.198 -0.014) 0.566 24.516 ( -0.786 0.099 -0.250) 0.831 24.913 ( 0.580 0.070 0.507) 0.773 24.949 ( 0.421 -0.330 -0.425) 0.683 24.976 ( 0.210 -0.296 0.093) 0.374 26.579 ( 0.627 0.245 0.015) 0.673 26.616 ( 0.380 -0.232 0.647) 0.785 26.739 ( -1.472 0.480 -0.529) 1.636 54.408 ( 1.995 -2.390 -4.765) 5.692 54.712 ( -0.506 -3.351 -0.112) 3.391 55.226 ( -13.550 3.097 -0.402) 13.905 63.000 ( 3.073 4.621 0.088) 5.550 63.319 ( -0.003 1.898 3.898) 4.336 63.587 ( 0.619 -0.216 0.594) 0.884 ======================= Grid point 200 (55/72) ======================= q-point: (-0.17 0.25 0.08) 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 13.994 -11.244 0.000) 17.952 1.718 ( 10.804 -8.405 0.000) 13.688 2.300 ( 13.668 -7.091 0.000) 15.398 4.152 ( -4.869 2.521 -0.000) 5.483 4.499 ( -7.861 1.933 -0.000) 8.095 4.690 ( -6.430 -13.910 -0.000) 15.324 4.862 ( 0.750 6.003 0.000) 6.050 5.226 ( 7.090 -7.349 -0.000) 10.211 5.888 ( 5.947 12.056 0.000) 13.443 11.271 ( 0.467 -6.131 -0.000) 6.148 11.419 ( 6.944 -0.303 0.000) 6.951 11.424 ( 3.734 -0.446 0.000) 3.760 24.505 ( -0.677 0.369 -0.000) 0.771 24.511 ( -0.661 0.262 -0.000) 0.711 24.525 ( -0.802 -0.010 -0.000) 0.802 24.912 ( 0.517 0.194 0.000) 0.552 24.937 ( 0.472 -0.352 0.000) 0.589 24.967 ( 0.484 -0.541 -0.000) 0.726 26.577 ( 0.469 0.520 0.000) 0.701 26.613 ( 0.374 -0.195 0.000) 0.421 26.759 ( -1.538 0.369 -0.000) 1.581 54.329 ( 1.981 -2.037 -0.000) 2.841 54.643 ( 0.995 -7.402 -0.000) 7.468 55.427 ( -13.901 3.611 -0.000) 14.363 63.051 ( 1.129 7.986 0.000) 8.066 63.375 ( -0.907 2.395 0.000) 2.561 63.581 ( 0.647 -0.244 0.000) 0.691 ======================= Grid point 207 (56/72) ======================= q-point: ( 0.42 0.33 0.08) 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -0.000 5.630 13.124) 14.281 1.832 ( -0.000 5.886 12.859) 14.142 2.540 ( -0.000 -0.499 11.486) 11.496 4.058 ( 0.000 -0.801 -6.030) 6.083 4.197 ( -0.000 10.406 -7.155) 12.628 4.331 ( 0.000 -0.301 -7.546) 7.552 5.048 ( 0.000 -5.037 2.478) 5.614 5.181 ( -0.000 6.079 3.659) 7.095 6.344 ( 0.000 -9.092 7.582) 11.838 11.166 ( -0.000 3.623 0.449) 3.651 11.551 ( -0.000 -1.337 5.212) 5.381 11.568 ( -0.000 0.095 5.935) 5.936 24.493 ( 0.000 -0.091 -0.737) 0.743 24.496 ( 0.000 0.034 -0.774) 0.775 24.499 ( 0.000 0.262 -0.848) 0.888 24.935 ( -0.000 -0.335 0.607) 0.694 24.942 ( -0.000 0.165 0.421) 0.453 24.968 ( -0.000 0.310 0.541) 0.624 26.609 ( 0.000 -0.746 0.628) 0.975 26.620 ( -0.000 0.039 0.412) 0.413 26.716 ( 0.000 0.311 -1.737) 1.764 54.328 ( -0.000 1.362 1.482) 2.013 54.435 ( -0.000 9.224 0.727) 9.253 55.084 ( 0.000 -0.979 -17.015) 17.043 63.314 ( 0.000 -6.978 2.651) 7.464 63.429 ( 0.000 -2.668 -0.002) 2.668 63.598 ( -0.000 -0.138 0.882) 0.893 ======================= Grid point 208 (57/72) ======================= q-point: ( 0.50 0.33 0.08) 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: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 2.757 5.131 9.471) 11.119 2.089 ( -5.038 6.042 10.825) 13.382 2.626 ( 0.269 -1.627 5.628) 5.864 4.008 ( -3.607 -0.616 -4.960) 6.164 4.209 ( 3.204 5.007 -6.480) 8.794 4.293 ( -3.939 7.361 -6.347) 10.488 5.013 ( -2.681 -7.815 1.678) 8.430 5.302 ( 2.200 9.546 3.617) 10.443 6.277 ( 3.995 -12.143 6.480) 14.332 11.229 ( -1.321 4.848 0.352) 5.038 11.577 ( 0.009 -2.924 3.459) 4.530 11.625 ( 1.061 0.072 4.593) 4.715 24.485 ( -0.086 -0.065 -0.541) 0.551 24.488 ( -0.003 0.114 -0.565) 0.576 24.494 ( -0.191 0.254 -0.741) 0.807 24.934 ( 0.550 -0.259 0.613) 0.864 24.953 ( -0.531 0.216 0.348) 0.671 24.975 ( 0.066 0.114 0.219) 0.255 26.609 ( 0.118 -0.601 0.754) 0.971 26.623 ( 0.402 0.040 0.460) 0.612 26.702 ( -0.393 0.196 -1.661) 1.718 54.392 ( -4.578 2.017 1.218) 5.148 54.555 ( -0.814 8.782 0.198) 8.822 54.887 ( 0.127 -0.161 -14.714) 14.716 63.252 ( 0.381 -8.389 2.642) 8.804 63.385 ( 3.770 -1.807 1.222) 4.356 63.604 ( 0.410 -0.129 0.835) 0.939 ======================= Grid point 209 (58/72) ======================= q-point: ( 0.58 0.33 0.08) 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: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 3.732 3.357 5.585) 7.509 2.309 ( -2.389 2.418 9.576) 10.161 2.629 ( 0.025 -1.765 -0.997) 2.027 4.003 ( -4.976 -0.795 -3.789) 6.305 4.153 ( 1.003 2.573 -4.333) 5.139 4.391 ( -3.651 11.270 -4.631) 12.720 4.968 ( -5.178 -10.353 0.989) 11.618 5.434 ( 4.192 12.532 3.153) 13.586 6.126 ( 6.750 -13.770 4.717) 16.045 11.311 ( -1.756 5.162 0.225) 5.457 11.563 ( 0.085 -4.630 1.717) 4.939 11.648 ( 2.642 -0.004 2.852) 3.888 24.481 ( -0.161 0.001 -0.354) 0.389 24.486 ( -0.133 0.171 -0.293) 0.364 24.492 ( -0.376 0.245 -0.573) 0.728 24.932 ( 0.634 -0.190 0.581) 0.881 24.965 ( -0.495 0.168 0.258) 0.583 24.974 ( 0.171 -0.060 -0.088) 0.201 26.606 ( 0.657 -0.342 0.407) 0.845 26.626 ( 0.265 -0.136 0.959) 1.004 26.692 ( -0.821 0.269 -1.560) 1.784 54.501 ( -6.971 2.496 0.838) 7.452 54.612 ( 0.485 0.537 -3.635) 3.706 54.786 ( -2.726 6.207 -7.374) 10.017 63.171 ( 1.658 -7.205 1.196) 7.489 63.342 ( 4.718 -0.713 2.885) 5.576 63.606 ( 0.565 -0.155 0.784) 0.979 ======================= Grid point 210 (59/72) ======================= q-point: (-0.33 0.33 0.08) 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: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( 5.395 0.981 2.197) 5.908 2.376 ( 5.450 -5.964 6.453) 10.339 2.596 ( -1.982 0.906 -3.933) 4.496 4.003 ( -3.353 -0.816 -2.591) 4.316 4.170 ( -3.564 3.475 -1.551) 5.213 4.522 ( -3.199 10.949 -2.283) 11.633 4.914 ( -6.905 -12.345 0.396) 14.151 5.564 ( 5.737 14.040 2.046) 15.304 5.919 ( 8.014 -13.481 2.436) 15.871 11.388 ( -1.202 4.499 0.095) 4.658 11.510 ( 0.200 -6.006 0.446) 6.026 11.630 ( 4.328 -0.107 1.173) 4.486 24.481 ( -0.263 0.101 -0.166) 0.327 24.488 ( -0.271 0.170 -0.102) 0.335 24.495 ( -0.575 0.255 -0.302) 0.698 24.929 ( 0.651 -0.099 0.422) 0.782 24.965 ( 0.264 -0.336 -0.164) 0.458 24.976 ( -0.301 0.162 0.082) 0.352 26.597 ( 0.885 -0.185 0.115) 0.911 26.632 ( 0.333 -0.347 0.850) 0.977 26.694 ( -1.263 0.555 -0.991) 1.699 54.514 ( 1.707 -2.691 -4.070) 5.169 54.627 ( -6.331 2.684 0.196) 6.879 54.879 ( -7.020 6.004 -1.653) 9.384 63.081 ( 3.603 -3.888 0.238) 5.306 63.327 ( 3.076 0.269 2.536) 3.996 63.606 ( 0.565 -0.177 0.568) 0.820 ======================= Grid point 211 (60/72) ======================= q-point: (-0.25 0.33 0.08) 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 7.152 -1.747 0.000) 7.362 2.221 ( 9.395 -9.630 -0.000) 13.453 2.583 ( 1.807 -1.190 0.000) 2.163 4.020 ( -3.197 0.371 -0.000) 3.219 4.263 ( -6.391 3.351 -0.000) 7.216 4.662 ( -2.150 9.660 0.000) 9.896 4.850 ( -7.501 -13.572 -0.000) 15.507 5.615 ( 8.827 -1.475 0.000) 8.950 5.744 ( 5.830 3.705 0.000) 6.908 11.434 ( 0.316 -6.672 -0.000) 6.679 11.440 ( 0.161 3.075 0.000) 3.079 11.575 ( 5.672 -0.201 0.000) 5.676 24.485 ( -0.400 0.201 -0.000) 0.448 24.494 ( -0.407 0.180 -0.000) 0.445 24.504 ( -0.718 0.210 -0.000) 0.748 24.923 ( 0.635 -0.001 0.000) 0.635 24.956 ( 0.376 -0.397 -0.000) 0.547 24.979 ( -0.077 -0.051 -0.000) 0.092 26.586 ( 0.809 -0.013 0.000) 0.809 26.628 ( 0.394 -0.345 0.000) 0.524 26.711 ( -1.458 0.636 -0.000) 1.591 54.434 ( 2.057 -2.747 -0.000) 3.432 54.707 ( -3.147 0.646 -0.000) 3.212 55.035 ( -11.441 3.777 -0.000) 12.048 63.014 ( 4.125 0.382 0.000) 4.143 63.328 ( 1.221 1.275 0.000) 1.765 63.600 ( 0.574 -0.209 0.000) 0.610 ======================= Grid point 220 (61/72) ======================= q-point: ( 0.50 0.42 0.08) 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: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( -0.000 4.428 7.666) 8.853 2.082 ( -0.000 5.015 8.053) 9.487 2.726 ( -0.000 -3.441 4.756) 5.870 3.936 ( 0.000 -0.016 -4.033) 4.033 4.056 ( -0.000 9.602 -4.591) 10.643 4.186 ( 0.000 -0.325 -4.562) 4.574 5.095 ( 0.000 -5.792 1.420) 5.964 5.249 ( -0.000 7.227 2.092) 7.523 6.489 ( 0.000 -8.768 4.510) 9.860 11.174 ( -0.000 3.607 0.260) 3.616 11.648 ( -0.000 -2.538 2.949) 3.891 11.679 ( -0.000 0.029 3.359) 3.359 24.479 ( 0.000 0.006 -0.409) 0.409 24.481 ( 0.000 0.116 -0.467) 0.481 24.483 ( 0.000 0.198 -0.497) 0.535 24.947 ( -0.000 -0.085 0.361) 0.371 24.949 ( -0.000 0.154 0.231) 0.278 24.978 ( -0.000 -0.053 0.295) 0.300 26.624 ( -0.000 -0.315 0.615) 0.691 26.628 ( -0.000 0.024 0.256) 0.257 26.681 ( 0.000 0.041 -1.252) 1.252 54.356 ( -0.000 1.502 0.859) 1.730 54.450 ( -0.000 8.496 0.577) 8.515 54.745 ( 0.000 -1.027 -11.042) 11.090 63.367 ( 0.000 -6.565 1.469) 6.728 63.438 ( 0.000 -1.435 0.749) 1.619 63.617 ( -0.000 -0.168 0.698) 0.718 ======================= Grid point 221 (62/72) ======================= q-point: ( 0.58 0.42 0.08) 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: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 3.977 4.110 3.651) 6.785 2.279 ( -6.352 6.254 4.734) 10.094 2.694 ( 2.017 -5.501 0.811) 5.914 3.923 ( -3.357 0.062 -2.017) 3.917 4.101 ( 3.201 5.235 -2.481) 6.619 4.188 ( -4.236 6.752 -2.416) 8.329 5.040 ( -3.089 -8.635 0.612) 9.191 5.361 ( 2.394 10.770 1.322) 11.111 6.384 ( 3.934 -11.964 2.417) 12.824 11.235 ( -1.312 4.825 0.130) 5.002 11.633 ( 0.032 -4.133 1.246) 4.316 11.700 ( 1.498 0.002 1.656) 2.233 24.476 ( -0.073 0.001 -0.201) 0.213 24.479 ( -0.107 0.211 -0.182) 0.299 24.481 ( -0.129 0.215 -0.304) 0.394 24.945 ( 0.519 -0.059 0.253) 0.580 24.958 ( -0.514 0.254 0.144) 0.591 24.978 ( 0.106 -0.238 0.034) 0.263 26.622 ( 0.752 -0.171 0.254) 0.812 26.638 ( -0.458 0.042 0.862) 0.977 26.667 ( -0.219 -0.100 -1.270) 1.293 54.413 ( -4.409 2.179 0.468) 4.940 54.563 ( -0.666 6.700 0.755) 6.775 54.632 ( 0.029 1.379 -6.537) 6.680 63.287 ( 0.866 -7.970 0.573) 8.037 63.418 ( 2.785 -0.831 1.072) 3.097 63.620 ( 0.332 -0.125 0.445) 0.569 ======================= Grid point 222 (63/72) ======================= q-point: (-0.33 0.42 0.08) 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( 4.702 2.845 0.000) 5.495 2.459 ( -6.308 5.555 -0.000) 8.405 2.578 ( 4.552 -7.257 -0.000) 8.567 3.956 ( -4.348 -0.759 -0.000) 4.414 4.102 ( 0.694 3.181 0.000) 3.256 4.335 ( -4.081 10.960 0.000) 11.695 4.980 ( -5.570 -10.941 -0.000) 12.277 5.471 ( 4.328 13.376 0.000) 14.059 6.183 ( 6.747 -13.747 -0.000) 15.314 11.313 ( -1.743 5.140 0.000) 5.428 11.583 ( 0.108 -5.406 -0.000) 5.407 11.682 ( 3.078 -0.050 0.000) 3.079 24.477 ( -0.153 0.046 -0.000) 0.160 24.483 ( -0.165 0.188 0.000) 0.250 24.485 ( -0.383 0.271 -0.000) 0.469 24.939 ( 0.605 -0.073 0.000) 0.609 24.969 ( -0.489 0.283 -0.000) 0.566 24.972 ( 0.216 -0.364 -0.000) 0.424 26.611 ( 0.941 -0.213 0.000) 0.965 26.647 ( 0.326 -0.523 -0.000) 0.616 26.665 ( -1.215 0.605 -0.000) 1.357 54.514 ( -7.010 2.745 -0.000) 7.528 54.540 ( 1.386 -2.638 -0.000) 2.980 54.721 ( -3.462 9.077 0.000) 9.715 63.182 ( 2.372 -6.893 -0.000) 7.290 63.380 ( 3.587 -0.319 0.000) 3.601 63.617 ( 0.481 -0.132 0.000) 0.499 ======================= Grid point 235 (64/72) ======================= q-point: (-0.42 -0.50 0.08) 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| 2.161 ( -0.000 3.935 0.000) 3.935 2.181 ( -0.000 5.128 0.000) 5.128 2.778 ( 0.000 -4.929 0.000) 4.929 3.886 ( -0.000 0.351 0.000) 0.351 3.999 ( -0.000 9.431 0.000) 9.431 4.131 ( 0.000 -0.339 0.000) 0.339 5.111 ( 0.000 -6.066 0.000) 6.066 5.274 ( -0.000 7.645 0.000) 7.645 6.543 ( 0.000 -8.654 0.000) 8.654 11.177 ( -0.000 3.602 0.000) 3.602 11.683 ( 0.000 -2.975 0.000) 2.975 11.719 ( -0.000 0.003 0.000) 0.003 24.475 ( 0.000 -0.001 0.000) 0.001 24.475 ( -0.000 0.185 -0.000) 0.185 24.477 ( -0.000 0.168 0.000) 0.168 24.951 ( -0.000 0.048 0.000) 0.048 24.952 ( -0.000 0.152 0.000) 0.152 24.982 ( 0.000 -0.221 -0.000) 0.221 26.631 ( -0.000 0.021 0.000) 0.021 26.634 ( -0.000 0.203 0.000) 0.203 26.663 ( 0.000 -0.418 0.000) 0.418 54.367 ( -0.000 1.553 0.000) 1.553 54.459 ( -0.000 8.679 0.000) 8.679 54.609 ( 0.000 -1.582 0.000) 1.582 63.382 ( 0.000 -6.583 0.000) 6.583 63.450 ( 0.000 -0.775 0.000) 0.775 63.627 ( 0.000 -0.142 0.000) 0.142 ======================= Grid point 362 (65/72) ======================= q-point: ( 0.50 0.33 0.17) 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: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( -0.000 4.884 10.639) 11.707 1.998 ( -0.000 9.027 11.331) 14.487 2.546 ( -0.000 1.249 7.129) 7.238 4.036 ( 0.000 -0.936 -4.883) 4.972 4.315 ( 0.000 -1.288 -7.388) 7.499 4.506 ( -0.000 14.959 -8.212) 17.065 4.883 ( 0.000 -8.748 0.960) 8.800 5.380 ( -0.000 10.578 5.809) 12.068 6.058 ( 0.000 -14.560 7.594) 16.421 11.282 ( -0.000 6.058 0.408) 6.071 11.506 ( -0.000 -2.464 3.104) 3.963 11.571 ( -0.000 0.168 5.827) 5.829 24.490 ( 0.000 -0.165 -0.590) 0.613 24.496 ( 0.000 -0.031 -0.610) 0.610 24.504 ( 0.000 0.160 -0.861) 0.876 24.927 ( -0.000 -0.294 0.732) 0.789 24.947 ( -0.000 0.313 0.398) 0.507 24.975 ( -0.000 0.272 0.188) 0.331 26.593 ( -0.000 -0.560 0.853) 1.020 26.622 ( -0.000 0.161 0.389) 0.421 26.720 ( 0.000 -0.080 -1.727) 1.729 54.373 ( -0.000 2.368 1.725) 2.929 54.645 ( -0.000 6.632 -0.520) 6.653 55.067 ( 0.000 -0.329 -15.780) 15.784 63.118 ( 0.000 -7.876 3.713) 8.707 63.371 ( 0.000 -2.282 0.709) 2.390 63.597 ( -0.000 0.056 0.759) 0.761 ======================= Grid point 363 (66/72) ======================= q-point: ( 0.58 0.33 0.17) 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: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 3.221 2.745 8.150) 9.183 2.222 ( -0.366 6.107 9.023) 10.901 2.606 ( -1.554 -0.188 0.887) 1.799 3.997 ( -2.930 -0.201 -4.026) 4.984 4.221 ( -0.241 -1.160 -5.669) 5.791 4.592 ( -0.580 14.414 -7.224) 16.133 4.788 ( -2.677 -10.979 -0.064) 11.301 5.574 ( 2.430 13.021 5.924) 14.510 5.945 ( 3.007 -15.302 6.321) 16.827 11.363 ( -0.481 6.327 0.297) 6.352 11.492 ( 0.052 -4.226 1.332) 4.431 11.627 ( 1.116 0.101 4.474) 4.612 24.483 ( -0.119 -0.094 -0.415) 0.442 24.490 ( -0.063 0.004 -0.410) 0.415 24.498 ( -0.248 0.056 -0.724) 0.767 24.929 ( 0.537 -0.149 0.739) 0.925 24.958 ( -0.403 0.279 0.323) 0.587 24.977 ( 0.091 0.040 -0.116) 0.153 26.598 ( 0.137 -0.291 0.977) 1.029 26.625 ( 0.587 0.194 0.387) 0.729 26.702 ( -0.669 -0.171 -1.609) 1.751 54.449 ( -4.433 2.745 1.481) 5.420 54.666 ( 0.156 0.269 -3.851) 3.863 54.920 ( -1.064 1.866 -10.579) 10.795 63.085 ( 0.324 -4.416 3.164) 5.442 63.347 ( 3.097 -1.353 2.347) 4.115 63.603 ( 0.537 0.036 0.739) 0.915 ======================= Grid point 364 (67/72) ======================= q-point: (-0.33 0.33 0.17) 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: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 5.419 0.000 5.419) 7.664 2.321 ( 5.441 -0.000 5.441) 7.695 2.614 ( -2.894 -0.000 -2.894) 4.093 3.992 ( -3.896 0.000 -3.896) 5.510 4.179 ( -2.648 0.000 -2.648) 3.744 4.673 ( -2.332 -0.000 -2.332) 3.299 4.704 ( -3.451 0.000 -3.451) 4.881 5.726 ( 5.204 0.000 5.204) 7.359 5.819 ( 4.405 -0.000 4.405) 6.229 11.439 ( 0.143 0.000 0.143) 0.202 11.441 ( 0.037 -0.000 0.037) 0.052 11.648 ( 2.751 0.000 2.751) 3.891 24.481 ( -0.259 0.000 -0.259) 0.366 24.488 ( -0.208 0.000 -0.208) 0.294 24.495 ( -0.511 0.000 -0.511) 0.722 24.930 ( 0.697 0.000 0.697) 0.986 24.966 ( -0.032 0.000 -0.032) 0.046 24.974 ( -0.101 0.000 -0.101) 0.143 26.602 ( 0.639 0.000 0.639) 0.904 26.624 ( 0.611 0.000 0.611) 0.864 26.696 ( -1.291 -0.000 -1.291) 1.826 54.550 ( -2.440 0.000 -2.440) 3.451 54.586 ( -3.343 -0.000 -3.343) 4.727 54.884 ( -4.027 0.000 -4.027) 5.696 63.077 ( 1.496 0.000 1.496) 2.116 63.333 ( 3.787 0.000 3.787) 5.356 63.604 ( 0.729 0.000 0.729) 1.031 ======================= Grid point 376 (68/72) ======================= q-point: ( 0.58 0.42 0.17) 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: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( -0.000 3.720 8.275) 9.073 2.210 ( -0.000 7.327 6.493) 9.790 2.635 ( -0.000 -3.796 0.967) 3.917 3.936 ( 0.000 0.091 -3.314) 3.315 4.174 ( 0.000 -0.733 -4.345) 4.406 4.343 ( -0.000 14.185 -5.175) 15.100 4.902 ( -0.000 -10.435 0.581) 10.451 5.488 ( -0.000 12.836 3.308) 13.255 6.207 ( 0.000 -14.701 4.705) 15.436 11.290 ( -0.000 6.005 0.238) 6.010 11.564 ( -0.000 -4.588 1.739) 4.907 11.679 ( 0.000 0.050 3.288) 3.289 24.479 ( -0.000 -0.039 -0.345) 0.347 24.484 ( -0.000 0.133 -0.363) 0.387 24.488 ( 0.000 0.171 -0.542) 0.568 24.944 ( -0.000 -0.163 0.626) 0.647 24.955 ( 0.000 0.298 0.224) 0.372 24.976 ( 0.000 -0.082 -0.078) 0.113 26.616 ( 0.000 -0.354 1.095) 1.151 26.630 ( 0.000 0.158 0.252) 0.298 26.681 ( 0.000 -0.081 -1.591) 1.593 54.405 ( 0.000 2.610 0.999) 2.795 54.616 ( 0.000 1.830 -2.534) 3.126 54.762 ( 0.000 4.617 -8.499) 9.672 63.187 ( -0.000 -7.257 1.816) 7.481 63.406 ( -0.000 -1.283 1.843) 2.246 63.615 ( -0.000 -0.043 0.697) 0.698 ======================= Grid point 377 (69/72) ======================= q-point: ( 0.67 0.42 0.17) 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: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 6.562 3.648 3.868) 8.445 2.399 ( -3.914 3.409 6.132) 8.034 2.564 ( 0.190 -4.590 -3.737) 5.922 3.924 ( -2.328 0.022 -1.831) 2.962 4.132 ( -0.381 0.151 -1.925) 1.968 4.470 ( -1.167 13.978 -2.796) 14.302 4.788 ( -3.060 -12.638 0.001) 13.003 5.670 ( 2.563 15.025 2.153) 15.394 6.052 ( 3.027 -15.601 2.470) 16.083 11.368 ( -0.466 6.273 0.110) 6.291 11.514 ( 0.073 -5.930 0.468) 5.949 11.700 ( 1.551 0.001 1.609) 2.235 24.476 ( -0.114 -0.000 -0.161) 0.197 24.484 ( -0.118 0.106 -0.132) 0.207 24.485 ( -0.227 0.108 -0.306) 0.396 24.945 ( 0.627 -0.001 0.450) 0.772 24.964 ( -0.439 0.214 0.194) 0.526 24.972 ( 0.054 -0.236 -0.289) 0.377 26.619 ( 0.934 -0.047 0.611) 1.117 26.636 ( -0.035 -0.087 0.718) 0.724 26.666 ( -0.891 0.018 -1.402) 1.661 54.474 ( -4.316 2.936 0.591) 5.254 54.545 ( 0.550 -2.846 -4.220) 5.119 54.789 ( -1.480 5.192 -1.809) 5.694 63.129 ( 0.825 -4.176 0.791) 4.330 63.402 ( 2.229 -0.416 1.618) 2.785 63.619 ( 0.432 -0.030 0.466) 0.636 ======================= Grid point 378 (70/72) ======================= q-point: (-0.25 0.42 0.17) 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: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 7.958 1.585 0.000) 8.115 2.395 ( 5.261 -8.185 -0.000) 9.730 2.558 ( -3.724 3.193 -0.000) 4.905 3.942 ( -3.119 -0.395 -0.000) 3.144 4.150 ( -3.004 1.383 -0.000) 3.307 4.625 ( -1.049 12.825 0.000) 12.868 4.682 ( -5.685 -14.166 -0.000) 15.265 5.788 ( 5.405 0.142 0.000) 5.407 5.873 ( 4.359 0.796 0.000) 4.431 11.440 ( 0.184 -6.578 -0.000) 6.581 11.442 ( 0.033 5.609 0.000) 5.609 11.681 ( 3.187 -0.057 0.000) 3.187 24.478 ( -0.254 0.048 -0.000) 0.258 24.486 ( -0.246 0.032 -0.000) 0.248 24.489 ( -0.507 0.063 -0.000) 0.511 24.940 ( 0.749 0.113 0.000) 0.758 24.963 ( 0.217 -0.387 -0.000) 0.444 24.974 ( -0.388 0.159 -0.000) 0.419 26.610 ( 1.191 0.115 0.000) 1.196 26.636 ( 0.273 -0.383 -0.000) 0.470 26.676 ( -1.552 0.348 -0.000) 1.590 54.473 ( 1.192 -3.029 -0.000) 3.256 54.581 ( -6.716 2.829 -0.000) 7.287 54.844 ( -4.213 0.443 -0.000) 4.236 63.092 ( 2.074 0.039 0.000) 2.075 63.383 ( 2.855 0.570 0.000) 2.911 63.615 ( 0.629 -0.040 0.000) 0.631 ======================= Grid point 389 (71/72) ======================= q-point: (-0.33 -0.50 0.17) 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: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( -0.000 6.628 0.000) 6.628 2.309 ( -0.000 4.841 0.000) 4.841 2.633 ( 0.000 -7.145 0.000) 7.145 3.895 ( -0.000 0.379 0.000) 0.379 4.122 ( 0.000 -0.367 0.000) 0.367 4.281 ( -0.000 13.860 0.000) 13.860 4.909 ( 0.000 -11.032 0.000) 11.032 5.528 ( -0.000 13.650 0.000) 13.650 6.264 ( 0.000 -14.636 0.000) 14.636 11.292 ( -0.000 5.986 0.000) 5.986 11.584 ( 0.000 -5.365 0.000) 5.365 11.719 ( -0.000 0.003 0.000) 0.003 24.475 ( 0.000 -0.001 0.000) 0.001 24.480 ( -0.000 0.195 0.000) 0.195 24.481 ( -0.000 0.159 0.000) 0.159 24.952 ( -0.000 0.048 0.000) 0.048 24.957 ( -0.000 0.294 0.000) 0.294 24.974 ( 0.000 -0.365 -0.000) 0.365 26.633 ( -0.000 0.162 0.000) 0.162 26.639 ( -0.000 0.200 0.000) 0.200 26.651 ( 0.000 -0.558 0.000) 0.558 54.417 ( -0.000 2.700 0.000) 2.700 54.557 ( 0.000 -2.729 0.000) 2.729 54.686 ( -0.000 8.972 0.000) 8.972 63.206 ( 0.000 -7.046 0.000) 7.046 63.431 ( 0.000 -0.721 0.000) 0.721 63.625 ( 0.000 -0.037 0.000) 0.037 ======================= Grid point 543 (72/72) ======================= q-point: (-0.25 -0.50 0.25) 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: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 0.000 -0.000 -0.000) 0.000 2.457 ( 0.000 -7.641 0.000) 7.641 2.457 ( -0.000 7.641 0.000) 7.641 3.900 ( -0.000 -0.000 0.000) 0.000 4.117 ( -0.000 -0.000 0.000) 0.000 4.613 ( 0.000 -13.957 0.000) 13.957 4.613 ( -0.000 13.957 0.000) 13.957 5.853 ( 0.000 -0.000 0.000) 0.000 5.926 ( -0.000 0.000 0.000) 0.000 11.442 ( 0.000 -6.543 0.000) 6.543 11.442 ( -0.000 6.543 0.000) 6.543 11.719 ( -0.000 -0.000 0.000) 0.000 24.475 ( -0.000 -0.000 0.000) 0.000 24.483 ( 0.000 -0.023 0.000) 0.023 24.483 ( -0.000 0.023 0.000) 0.023 24.953 ( -0.000 -0.000 0.000) 0.000 24.965 ( 0.000 -0.385 -0.000) 0.385 24.965 ( -0.000 0.385 0.000) 0.385 26.640 ( 0.000 -0.405 0.000) 0.405 26.640 ( -0.000 0.405 0.000) 0.405 26.642 ( 0.000 -0.000 -0.000) 0.000 54.487 ( 0.000 -3.133 0.000) 3.133 54.487 ( -0.000 3.133 0.000) 3.133 54.802 ( -0.000 0.000 0.000) 0.000 63.114 ( 0.000 -0.000 0.000) 0.000 63.422 ( -0.000 -0.000 0.000) 0.000 63.624 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/46656 10.0 2868.738 2868.738 2868.738 0.000 0.000 -0.000 3/46656 20.0 811.109 811.109 811.109 0.000 0.000 -0.000 3/46656 30.0 372.168 372.168 372.168 0.000 0.000 -0.000 3/46656 40.0 188.485 188.485 188.485 0.000 0.000 -0.000 3/46656 50.0 111.866 111.866 111.866 -0.000 0.000 -0.000 3/46656 60.0 75.992 75.992 75.992 -0.000 0.000 -0.000 3/46656 70.0 56.701 56.701 56.701 -0.000 0.000 -0.000 3/46656 80.0 45.062 45.062 45.062 -0.000 0.000 -0.000 3/46656 90.0 37.395 37.395 37.395 -0.000 0.000 -0.000 3/46656 100.0 31.998 31.998 31.998 -0.000 0.000 -0.000 3/46656 110.0 28.001 28.001 28.001 -0.000 0.000 -0.000 3/46656 120.0 24.925 24.925 24.925 -0.000 0.000 -0.000 3/46656 130.0 22.481 22.481 22.481 -0.000 0.000 -0.000 3/46656 140.0 20.492 20.492 20.492 -0.000 0.000 -0.000 3/46656 150.0 18.839 18.839 18.839 -0.000 0.000 -0.000 3/46656 160.0 17.442 17.442 17.442 -0.000 0.000 -0.000 3/46656 170.0 16.244 16.244 16.244 -0.000 0.000 -0.000 3/46656 180.0 15.205 15.205 15.205 -0.000 0.000 -0.000 3/46656 190.0 14.294 14.294 14.294 -0.000 0.000 -0.000 3/46656 200.0 13.489 13.489 13.489 -0.000 0.000 -0.000 3/46656 210.0 12.771 12.771 12.771 -0.000 0.000 -0.000 3/46656 220.0 12.127 12.127 12.127 -0.000 0.000 -0.000 3/46656 230.0 11.546 11.546 11.546 -0.000 0.000 -0.000 3/46656 240.0 11.019 11.019 11.019 -0.000 0.000 -0.000 3/46656 250.0 10.538 10.538 10.538 -0.000 0.000 -0.000 3/46656 260.0 10.098 10.098 10.098 -0.000 0.000 -0.000 3/46656 270.0 9.694 9.694 9.694 -0.000 0.000 -0.000 3/46656 280.0 9.322 9.322 9.322 -0.000 0.000 -0.000 3/46656 290.0 8.977 8.977 8.977 -0.000 0.000 -0.000 3/46656 300.0 8.657 8.657 8.657 -0.000 0.000 -0.000 3/46656 310.0 8.360 8.360 8.360 -0.000 0.000 -0.000 3/46656 320.0 8.083 8.083 8.083 -0.000 0.000 -0.000 3/46656 330.0 7.823 7.823 7.823 0.000 0.000 -0.000 3/46656 340.0 7.581 7.581 7.581 0.000 0.000 -0.000 3/46656 350.0 7.353 7.353 7.353 0.000 0.000 -0.000 3/46656 360.0 7.138 7.138 7.138 0.000 0.000 -0.000 3/46656 370.0 6.936 6.936 6.936 0.000 0.000 -0.000 3/46656 380.0 6.746 6.746 6.746 0.000 0.000 -0.000 3/46656 390.0 6.566 6.566 6.566 0.000 0.000 -0.000 3/46656 400.0 6.395 6.395 6.395 0.000 0.000 -0.000 3/46656 410.0 6.233 6.233 6.233 0.000 0.000 -0.000 3/46656 420.0 6.080 6.080 6.080 0.000 0.000 -0.000 3/46656 430.0 5.934 5.934 5.934 0.000 0.000 -0.000 3/46656 440.0 5.795 5.795 5.795 0.000 0.000 -0.000 3/46656 450.0 5.663 5.663 5.663 0.000 0.000 -0.000 3/46656 460.0 5.537 5.537 5.537 0.000 0.000 -0.000 3/46656 470.0 5.416 5.416 5.416 0.000 0.000 -0.000 3/46656 480.0 5.301 5.301 5.301 0.000 0.000 -0.000 3/46656 490.0 5.191 5.191 5.191 0.000 0.000 -0.000 3/46656 500.0 5.086 5.086 5.086 0.000 0.000 -0.000 3/46656 510.0 4.984 4.984 4.984 0.000 0.000 -0.000 3/46656 520.0 4.887 4.887 4.887 0.000 0.000 -0.000 3/46656 530.0 4.794 4.794 4.794 0.000 0.000 -0.000 3/46656 540.0 4.705 4.705 4.705 0.000 0.000 -0.000 3/46656 550.0 4.619 4.619 4.619 0.000 0.000 -0.000 3/46656 560.0 4.536 4.536 4.536 0.000 0.000 -0.000 3/46656 570.0 4.456 4.456 4.456 0.000 0.000 -0.000 3/46656 580.0 4.379 4.379 4.379 0.000 0.000 -0.000 3/46656 590.0 4.305 4.305 4.305 0.000 0.000 -0.000 3/46656 600.0 4.233 4.233 4.233 0.000 0.000 -0.000 3/46656 610.0 4.164 4.164 4.164 0.000 0.000 -0.000 3/46656 620.0 4.097 4.097 4.097 0.000 0.000 -0.000 3/46656 630.0 4.033 4.033 4.033 0.000 0.000 -0.000 3/46656 640.0 3.970 3.970 3.970 0.000 0.000 -0.000 3/46656 650.0 3.910 3.910 3.910 0.000 0.000 -0.000 3/46656 660.0 3.852 3.852 3.852 0.000 0.000 -0.000 3/46656 670.0 3.795 3.795 3.795 0.000 0.000 -0.000 3/46656 680.0 3.740 3.740 3.740 0.000 0.000 -0.000 3/46656 690.0 3.687 3.687 3.687 0.000 0.000 -0.000 3/46656 700.0 3.635 3.635 3.635 0.000 0.000 -0.000 3/46656 710.0 3.585 3.585 3.585 0.000 0.000 -0.000 3/46656 720.0 3.536 3.536 3.536 0.000 0.000 -0.000 3/46656 730.0 3.488 3.488 3.488 0.000 0.000 -0.000 3/46656 740.0 3.442 3.442 3.442 0.000 0.000 -0.000 3/46656 750.0 3.398 3.398 3.398 0.000 0.000 -0.000 3/46656 760.0 3.354 3.354 3.354 0.000 0.000 -0.000 3/46656 770.0 3.312 3.312 3.312 0.000 0.000 -0.000 3/46656 780.0 3.270 3.270 3.270 0.000 0.000 -0.000 3/46656 790.0 3.230 3.230 3.230 0.000 0.000 -0.000 3/46656 800.0 3.191 3.191 3.191 0.000 0.000 -0.000 3/46656 810.0 3.153 3.153 3.153 0.000 0.000 -0.000 3/46656 820.0 3.116 3.116 3.116 0.000 0.000 -0.000 3/46656 830.0 3.079 3.079 3.079 0.000 0.000 -0.000 3/46656 840.0 3.044 3.044 3.044 0.000 0.000 -0.000 3/46656 850.0 3.009 3.009 3.009 0.000 0.000 -0.000 3/46656 860.0 2.976 2.976 2.976 0.000 0.000 -0.000 3/46656 870.0 2.943 2.943 2.943 0.000 0.000 -0.000 3/46656 880.0 2.911 2.911 2.911 0.000 0.000 -0.000 3/46656 890.0 2.879 2.879 2.879 0.000 0.000 -0.000 3/46656 900.0 2.848 2.848 2.848 0.000 0.000 -0.000 3/46656 910.0 2.818 2.818 2.818 0.000 0.000 -0.000 3/46656 920.0 2.789 2.789 2.789 0.000 0.000 -0.000 3/46656 930.0 2.760 2.760 2.760 0.000 0.000 -0.000 3/46656 940.0 2.732 2.732 2.732 0.000 0.000 -0.000 3/46656 950.0 2.705 2.705 2.705 0.000 0.000 -0.000 3/46656 960.0 2.678 2.678 2.678 0.000 0.000 -0.000 3/46656 970.0 2.651 2.651 2.651 0.000 0.000 -0.000 3/46656 980.0 2.626 2.626 2.626 0.000 0.000 -0.000 3/46656 990.0 2.600 2.600 2.600 0.000 0.000 -0.000 3/46656 1000.0 2.576 2.576 2.576 0.000 0.000 -0.000 3/46656 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:45:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|